#------------------------------------------------------------------------------ #$Date: 2021-09-07 14:56:25 +0100 (Tue, 07 Sep 2021) $ #$Revision: 269025 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000308.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000308 loop_ _publ_author_name 'M\"unchhalfen, Marie' 'Schreuer, J\"urgen' 'Reuther, Christoph' 'Mehner, Erik' 'St\"ocker, Hartmut' _publ_section_title ; Elastic, piezoelectric, and dielectric properties of rare-earth calcium oxoborates RCa4O(BO3)3 (R = Er, Y, Dy, Gd, Sm, Nd, La) ; _journal_issue 9 _journal_name_full 'Journal of Applied Physics' _journal_page_first 095102 _journal_paper_doi 10.1063/5.0061747 _journal_volume 130 _journal_year 2021 _chemical_formula_moiety 'Er Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 Er O10' _chemical_formula_weight 520.01 _chemical_name_common 'erbium calcium oxoborate' _space_group_crystal_system monoclinic _space_group_IT_number 8 _space_group_name_Hall 'C -2y' _space_group_name_H-M_alt 'C 1 m 1' _atom_sites_solution_hydrogens . _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 101.115(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.05839(19) _cell_length_b 15.9814(3) _cell_length_c 3.51846(14) _cell_measurement_reflns_used 4177 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.2910 _cell_measurement_theta_min 3.6660 _cell_volume 444.62(2) _computing_cell_refinement 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_molecular_graphics 'VESTA 3 ( Momma & Izumi, 2011 )' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.786 _diffrn_measurement_device_type 'Xcalibur with Sapphire2 CCD-area detector' _diffrn_measurement_method '\w and \f' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_unetI/netI 0.0334 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.786 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 4329 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.653 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.564 _diffrn_reflns_theta_min 2.874 _exptl_absorpt_coefficient_mu 11.787 _exptl_absorpt_correction_T_max 0.296 _exptl_absorpt_correction_T_min 0.127 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour pink _exptl_crystal_density_diffrn 3.884 _exptl_crystal_density_meas 3.860(4) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 486 _exptl_crystal_size_max 0.2893 _exptl_crystal_size_mid 0.2135 _exptl_crystal_size_min 0.1239 _refine_diff_density_max 1.803 _refine_diff_density_min -0.803 _refine_diff_density_rms 0.200 _refine_ls_abs_structure_details ; Flack x determined using 842 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.050(6) _refine_ls_extinction_coef 0.241(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 2150 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0178 _refine_ls_R_factor_gt 0.0177 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.0426 _reflns_Friedel_coverage 0.653 _reflns_Friedel_fraction_full 0.952 _reflns_Friedel_fraction_max 0.518 _reflns_number_gt 2147 _reflns_number_total 2150 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ErCOB.cif _cod_data_source_block ErCOB _cod_depositor_comments 'Releasing structure 3000308 into public domain as published material.' _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000308 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; ErCOB09-01-kT.res created by SHELXL-2014/7 TITL ErCOB09-01-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.058394 15.981416 3.518455 90.0000 101.1147 90.0000 ZERR 2.00 0.000191 0.000340 0.000145 0.0000 0.0030 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Er UNIT 6.00 20.00 8.00 2.00 L.S. 10 BOND FMAP 2 PLAN 20 ACTA sump 0.50 0.001 0.5 2 1.0 3 exyz ER-X CA-X exyz CA-Y ER-Y eadp ER-X CA-X eadp CA-Y ER-Y WGHT 0.019800 EXTI 0.240945 FVAR 5.33491 0.80226 0.09886 ER-X 4 -0.002467 0.000000 -0.004778 20.50000 0.00613 0.00822 = 0.00550 0.00000 0.00143 0.00000 CA-Y 3 0.356886 0.112384 -0.330270 -31.00000 0.00714 0.00674 = 0.00671 -0.00004 0.00128 -0.00035 CA-Z 3 -0.258200 -0.180648 0.348380 11.00000 0.00933 0.01474 = 0.00801 -0.00097 0.00257 -0.00067 CA-X 3 -0.002467 0.000000 -0.004778 -20.50000 0.00613 0.00822 = 0.00550 0.00000 0.00143 0.00000 ER-Y 4 0.356886 0.112384 -0.330270 31.00000 0.00714 0.00674 = 0.00671 -0.00004 0.00128 -0.00035 O1 2 0.172214 0.000000 -0.422898 10.50000 0.00865 0.00818 = 0.01557 0.00000 0.00334 0.00000 O2 2 -0.200973 0.000000 0.394251 10.50000 0.00654 0.02709 = 0.01357 0.00000 0.00201 0.00000 O3 2 -0.081263 -0.141529 0.924516 11.00000 0.01027 0.01006 = 0.00948 0.00104 0.00116 0.00129 O4 2 0.031959 -0.269572 0.724589 11.00000 0.01712 0.00885 = 0.01486 -0.00459 0.00649 -0.00400 O5 2 0.212431 0.174896 0.114378 11.00000 0.00850 0.01439 = 0.01201 0.00011 0.00112 0.00288 O6 2 -0.461168 -0.074061 0.250015 11.00000 0.01446 0.00901 = 0.01255 -0.00023 0.00234 -0.00361 B1 1 -0.373597 0.000000 0.298755 10.50000 0.00794 0.00582 = 0.00562 0.00000 0.00252 0.00000 B2 1 0.053404 -0.194978 0.920986 11.00000 0.00861 0.00944 = 0.00568 0.00030 0.00260 -0.00173 HKLF 4 REM ErCOB09-01-kT in Cm REM R1 = 0.0177 for 2147 Fo > 4sig(Fo) and 0.0178 for all 2150 data REM 91 parameters refined using 3 restraints END WGHT 0.0198 0.0000 REM Highest difference peak 1.803, deepest hole -0.803, 1-sigma level 0.200 Q1 1 -0.0917 0.0000 0.0948 10.50000 0.05 1.80 Q2 1 -0.0023 0.0409 0.0108 11.00000 0.05 1.46 Q3 1 0.0891 0.0000 -0.1141 10.50000 0.05 1.42 Q4 1 -0.0672 0.0000 -0.1633 10.50000 0.05 1.38 Q5 1 0.0676 0.0000 0.1560 10.50000 0.05 1.29 Q6 1 0.3468 0.0773 -0.3515 11.00000 0.05 0.83 Q7 1 0.4403 0.1110 -0.4253 11.00000 0.05 0.71 Q8 1 0.4088 0.1114 -0.1792 11.00000 0.05 0.71 Q9 1 0.0700 -0.0969 0.9816 11.00000 0.05 0.64 Q10 1 -0.2231 -0.2308 0.2445 11.00000 0.05 0.62 Q11 1 0.3500 0.1441 -0.3360 11.00000 0.05 0.61 Q12 1 0.4215 0.1580 -0.2525 11.00000 0.05 0.60 Q13 1 -0.2540 -0.1412 0.3308 11.00000 0.05 0.58 Q14 1 0.2260 0.0000 -0.3886 10.50000 0.05 0.57 Q15 1 0.0751 0.0000 -0.6265 10.50000 0.05 0.56 Q16 1 -0.2755 -0.0517 0.2855 11.00000 0.05 0.55 Q17 1 -0.1353 -0.0196 0.4267 11.00000 0.05 0.55 Q18 1 0.1351 0.1080 0.0372 11.00000 0.05 0.54 Q19 1 0.2836 0.1089 -0.5187 11.00000 0.05 0.54 Q20 1 -0.3252 -0.0881 0.3387 11.00000 0.05 0.54 ; _shelx_res_checksum 39894 _shelx_hkl_file ; -14 0 1 45048.6 2805.78 3 -14 0 2 51591.0 3002.68 3 -14 -2 1 7356.91 1088.67 3 -14 2 1 8003.65 1163.97 3 -14 -2 2 17765.5 1686.88 3 -14 2 2 21517.8 1881.51 3 -14 4 1 53703.9 3117.35 3 -13 1 -1 25774.3 1992.60 3 -13 -1 -1 25554.6 2001.28 3 -13 -1 0 31221.3 2248.17 3 -13 1 0 31361.2 2248.20 3 -13 -1 1 71927.1 3521.04 3 -13 1 1 70544.1 3491.43 3 -13 -1 2 25934.3 2012.20 3 -13 1 2 26401.7 2024.76 3 -13 -1 3 11716.2 1293.24 3 -13 1 3 10392.1 1228.31 3 -13 3 -1 15503.2 1564.74 3 -13 -3 -1 11674.6 1315.89 3 -13 3 0 60585.9 3275.83 3 -13 -3 0 63281.0 3290.16 3 -13 3 1 30448.4 2221.13 3 -13 -3 1 30075.7 2196.13 3 -13 3 2 17905.6 1672.31 3 -13 -3 2 16437.6 1579.84 3 -13 -3 3 60278.3 3133.28 3 -13 -5 -1 79199.8 3695.95 3 -13 5 -1 83739.8 3876.44 3 -13 5 0 32571.1 2353.25 3 -13 -5 0 33532.6 2333.35 3 -13 -5 1 1676.82 475.434 3 -13 5 1 2194.47 556.786 3 -13 -5 2 86054.1 3864.43 3 -13 5 2 88858.9 3981.68 3 -13 -5 3 28089.2 2083.45 3 -13 -7 0 17501.3 1661.30 3 -13 7 0 17200.0 1696.62 3 -13 -7 1 43505.8 2699.68 3 -13 7 1 47129.5 2883.39 3 -13 -7 2 28402.9 2128.46 3 -13 7 2 30198.2 2266.98 3 -13 -7 3 15865.2 1572.77 3 -13 9 0 14003.3 1550.05 3 -13 -9 0 13087.1 1446.16 3 -13 9 1 93021.3 4257.82 3 -13 -9 1 86738.3 3988.09 3 -13 9 2 14625.1 1587.44 3 -13 -9 2 12068.6 1393.30 3 -13 11 1 20496.3 1917.21 3 -13 -11 1 16416.3 1646.38 3 -13 -15 1 18628.6 1817.53 4 -12 0 -1 81998.9 3674.42 3 -12 0 0 35713.6 2324.11 3 -12 0 1 20810.6 1719.72 3 -12 0 2 132609. 4817.19 3 -12 0 3 46804.1 2595.73 3 -12 2 -2 28526.6 2050.07 3 -12 -2 -1 54484.1 2904.50 3 -12 2 -1 55583.7 2987.84 3 -12 2 0 20518.2 1759.65 3 -12 -2 0 18616.0 1645.21 3 -12 -2 1 56741.1 2952.47 3 -12 2 1 57855.5 3007.45 3 -12 2 2 58378.5 2965.42 3 -12 -2 2 57773.5 2964.93 3 -12 2 3 9958.03 1155.74 3 -12 -2 3 10563.2 1198.69 3 -12 4 -2 44755.8 2632.32 3 -12 -4 -1 4250.51 751.615 3 -12 4 -1 4678.43 832.360 3 -12 4 0 56310.2 3007.25 3 -12 -4 0 54087.6 2931.12 3 -12 -4 1 74713.2 3472.04 3 -12 4 1 73439.5 3521.59 3 -12 4 2 14480.2 1426.65 3 -12 -4 2 13246.4 1355.74 3 -12 -4 3 44721.6 2573.85 3 -12 6 -2 16768.9 1590.98 3 -12 6 -1 12309.8 1372.41 3 -12 -6 -1 10907.4 1255.93 3 -12 6 0 87403.8 3892.78 3 -12 -6 0 84210.3 3785.83 3 -12 -6 1 21169.8 1753.01 3 -12 6 1 23992.2 1926.92 3 -12 -6 2 20576.5 1726.04 3 -12 6 2 23755.9 1890.79 3 -12 -6 3 56130.6 2973.40 3 -12 -8 -1 92294.4 3968.19 3 -12 8 -1 92185.1 4078.06 3 -12 8 0 30857.4 2235.74 3 -12 -8 0 27506.7 2071.26 3 -12 8 1 39696.8 2560.30 3 -12 -8 1 36916.8 2386.28 3 -12 -8 2 85927.6 3833.47 3 -12 8 2 97875.6 4140.60 3 -12 -8 3 27204.2 2059.49 3 -12 -10 -1 42453.6 2598.08 3 -12 10 -1 44015.8 2735.77 3 -12 -10 0 21277.7 1819.94 3 -12 10 0 21495.6 1880.20 3 -12 -10 1 16857.0 1605.30 3 -12 10 1 18426.0 1744.05 3 -12 10 2 74407.3 3632.02 3 -12 -10 2 71706.5 3525.53 3 -12 -10 3 24440.7 2004.07 3 -12 -12 -1 7269.19 1039.22 3 -12 -12 0 42448.8 2697.94 3 -12 12 0 47364.7 2870.91 3 -12 12 1 23730.2 2018.79 3 -12 -12 1 21811.4 1910.07 3 -12 -12 2 17686.4 1720.71 3 -12 12 2 17338.8 1739.66 3 -12 -14 0 21569.7 1934.35 3 -12 14 0 23156.7 1979.30 3 -12 14 1 97501.3 4435.80 3 -12 -14 1 101947. 4516.75 3 -12 14 2 15715.9 1694.18 3 -12 -14 2 15202.1 1606.75 3 -12 -16 1 9167.98 1293.17 4 -12 -18 1 10311.5 1344.00 4 -11 -1 -2 22993.1 1734.14 3 -11 1 -2 25130.1 1842.38 3 -11 -1 -1 9789.32 1115.57 3 -11 1 -1 7870.29 1025.26 3 -11 -1 0 121292. 4449.83 3 -11 1 0 123077. 4528.42 3 -11 1 1 39781.5 2328.75 3 -11 -1 1 39907.0 2291.85 3 -11 -1 2 10022.1 1118.97 3 -11 1 2 11768.0 1203.19 3 -11 -1 3 96959.7 3805.48 3 -11 1 3 102457. 3913.98 3 -11 3 -2 16138.0 1474.73 3 -11 -3 -1 109890. 4195.79 3 -11 3 -1 108432. 4213.84 3 -11 -3 0 37828.2 2276.70 3 -11 3 0 40114.1 2366.71 3 -11 3 1 26993.3 1894.65 3 -11 -3 1 24812.6 1798.19 3 -11 3 2 116297. 4292.91 3 -11 -3 2 121661. 4360.50 3 -11 -3 3 6279.32 889.639 3 -11 3 3 6369.40 865.248 3 -11 5 -2 73109.3 3358.29 3 -11 -5 -1 26529.4 1923.09 3 -11 5 -1 26749.1 1943.32 3 -11 -5 0 16054.3 1455.52 3 -11 5 0 15514.8 1457.84 3 -11 -5 1 93270.9 3798.83 3 -11 5 1 94610.1 3868.25 3 -11 5 2 66894.9 3146.60 3 -11 -5 2 66130.8 3068.63 3 -11 -5 3 32129.9 2077.15 3 -11 7 -2 40167.2 2465.47 3 -11 -7 -1 36230.1 2286.25 3 -11 7 -1 38796.8 2403.14 3 -11 -7 0 59954.6 2985.42 3 -11 7 0 56769.1 2955.77 3 -11 7 1 38946.0 2375.00 3 -11 -7 1 34257.1 2170.99 3 -11 -7 2 45651.1 2557.32 3 -11 7 2 50972.8 2722.71 3 -11 -7 3 41061.3 2458.60 3 -11 9 -2 25373.0 1950.02 3 -11 9 -1 29676.1 2102.49 3 -11 -9 -1 28124.4 2007.27 3 -11 9 0 120514. 4585.91 3 -11 -9 0 118898. 4533.67 3 -11 9 1 51550.5 2827.86 3 -11 -9 1 44117.5 2559.51 3 -11 9 2 36101.6 2319.43 3 -11 -9 2 33708.1 2207.98 3 -11 -9 3 71103.0 3426.76 3 -11 11 -2 32009.6 2244.61 3 -11 -11 -1 2656.77 593.071 3 -11 11 -1 3195.08 679.278 3 -11 -11 0 42935.3 2580.45 3 -11 11 0 47368.9 2728.39 3 -11 11 1 45721.4 2695.34 3 -11 -11 1 45950.8 2676.45 3 -11 -11 2 16848.8 1596.74 3 -11 11 2 20066.0 1748.66 3 -11 -11 3 74752.2 3602.38 3 -11 13 -1 83281.0 3893.85 3 -11 -13 -1 85910.3 3876.07 3 -11 13 0 14571.9 1516.76 3 -11 -13 0 13146.1 1439.59 3 -11 -13 0 15835.2 1581.54 4 -11 13 1 35354.6 2408.89 3 -11 -13 1 34227.5 2381.48 3 -11 13 2 87472.1 3997.77 3 -11 -13 2 80536.4 3850.78 3 -11 -13 3 914.134 358.941 3 -11 15 -1 47121.8 2893.72 3 -11 15 0 22622.6 1954.13 3 -11 -15 0 19321.8 1789.69 4 -11 -15 0 20949.0 1898.89 3 -11 -15 1 24892.5 2078.27 3 -11 15 1 24532.8 2047.80 3 -11 -15 2 43695.5 2751.14 3 -11 15 2 52147.7 3038.40 3 -11 -17 0 65400.9 3435.68 3 -11 17 0 62912.0 3444.29 3 -11 -17 0 58447.4 3242.53 4 -11 -17 1 24792.1 2176.47 4 -11 17 1 27863.7 2244.35 3 -11 -17 1 24416.2 2048.93 3 -11 -19 0 45009.2 2808.73 4 -11 -19 1 14523.1 1630.43 4 -11 -21 1 24995.4 2146.48 4 -10 0 -2 132510. 4557.98 3 -10 0 -1 49610.5 2543.26 3 -10 0 0 926.697 332.939 3 -10 0 1 177516. 5363.04 3 -10 0 2 68767.4 2919.06 3 -10 0 3 2408.52 529.514 3 -10 -2 -2 57866.1 2735.28 3 -10 2 -2 61574.3 2873.69 3 -10 2 -1 28569.8 1878.44 3 -10 -2 -1 27982.9 1849.35 3 -10 -2 0 90882.9 3546.89 3 -10 2 0 90626.9 3565.61 3 -10 2 1 54235.9 2590.59 3 -10 -2 1 53201.0 2531.47 3 -10 -2 2 56086.7 2622.18 3 -10 2 2 54954.1 2596.97 3 -10 -2 3 57016.1 2655.72 3 -10 2 3 60188.6 2705.57 3 -10 -4 -2 5778.77 801.762 3 -10 4 -2 5319.18 833.994 3 -10 4 -1 63527.4 2931.44 3 -10 -4 -1 57800.6 2801.88 3 -10 -4 0 124425. 4318.01 3 -10 4 0 122704. 4335.73 3 -10 4 1 6760.58 870.777 3 -10 -4 1 5625.99 785.358 3 -10 -4 2 79660.4 3235.06 3 -10 4 2 78844.3 3252.83 3 -10 -4 3 134476. 4541.63 3 -10 4 3 137672. 4474.73 3 -10 6 -2 35240.3 2171.53 3 -10 6 -1 55835.6 2742.30 3 -10 -6 -1 52129.7 2663.29 3 -10 -6 0 62393.7 2906.31 3 -10 6 0 62665.6 2915.69 3 -10 -6 1 75002.8 3183.63 3 -10 6 1 75909.8 3252.66 3 -10 -6 2 57735.6 2760.76 3 -10 6 2 66072.9 2927.80 3 -10 -6 3 43310.1 2383.45 3 -10 8 -2 88066.3 3681.69 3 -10 -8 -1 66970.9 3077.03 3 -10 8 -1 67765.5 3135.82 3 -10 8 0 68796.4 3116.20 3 -10 -8 0 66637.0 3061.02 3 -10 -8 1 63960.4 2957.26 3 -10 8 1 66212.5 3028.34 3 -10 -8 2 79726.0 3404.55 3 -10 8 2 87013.7 3510.49 3 -10 -8 3 32289.1 2127.06 3 -10 10 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1 8 -6 -1 46880.0 2069.03 4 8 6 -1 45621.2 2201.04 1 8 6 -1 44411.6 2329.01 2 8 -6 0 80015.3 2938.83 1 8 -6 0 80460.9 2832.52 2 8 6 0 73855.5 2924.91 1 8 6 0 75965.4 3152.77 2 8 -6 1 108337. 3688.28 1 8 -6 1 117528. 3825.65 2 8 6 1 105488. 3720.51 1 8 6 1 108690. 3924.51 2 8 -6 2 32021.6 1978.87 2 8 6 2 36415.8 2249.85 2 8 -6 3 61277.7 3084.85 2 8 6 3 66668.0 3389.55 2 8 -6 4 49603.7 2996.44 2 8 6 4 49296.8 3064.84 2 8 -8 -4 118230. 4567.20 4 8 -8 -3 68350.0 3105.09 4 8 8 -2 20318.9 1651.50 2 8 -8 -2 21166.6 1520.93 4 8 8 -2 21447.8 1531.81 1 8 -8 -1 160265. 4588.29 1 8 -8 -1 164966. 4694.80 4 8 8 -1 166843. 4987.90 1 8 8 -1 164433. 5227.51 2 8 -8 0 63618.6 2461.57 2 8 8 0 68380.7 2868.31 1 8 8 0 62144.2 2898.37 2 8 -8 1 44148.2 2181.74 2 8 8 1 45699.5 2293.73 1 8 8 1 44826.6 2405.93 2 8 -8 2 103800. 3837.14 2 8 8 2 98579.6 4034.15 2 8 -8 3 34063.0 2254.65 2 8 8 3 33938.8 2404.53 2 8 -8 4 25437.7 2128.20 2 8 8 4 29560.6 2362.34 2 8 -10 -4 57852.3 3117.84 4 8 -10 -3 106395. 4143.18 4 8 10 -2 16158.5 1482.44 2 8 -10 -2 15888.9 1346.52 4 8 10 -1 77386.8 3397.81 2 8 -10 -1 80686.4 3021.34 4 8 10 -1 80366.3 3284.75 1 8 10 0 117065. 4158.38 1 8 10 0 112411. 4214.08 2 8 -10 1 13870.4 1153.35 2 8 10 1 11493.3 1226.67 2 8 -10 2 44478.5 2375.43 2 8 10 2 45010.3 2624.28 2 8 -10 3 73279.0 3458.08 2 8 10 3 72952.2 3695.99 2 8 -10 4 5087.52 932.998 2 8 10 4 2395.80 612.371 2 8 -12 -5 53270.0 3206.94 4 8 -12 -4 14908.7 1561.43 4 8 -12 -3 43384.9 2550.05 4 8 12 -2 94581.4 3946.54 2 8 -12 -2 101773. 3826.68 4 8 12 -1 48690.2 2659.39 2 8 -12 -1 51588.6 2383.47 4 8 12 0 44641.7 2530.73 2 8 12 1 86387.6 3747.04 2 8 -12 2 45269.1 2431.91 2 8 12 2 46676.8 2760.19 2 8 -12 3 32961.7 2259.64 2 8 12 3 37099.4 2583.21 2 8 -14 -5 33335.9 2556.81 4 8 -14 -4 43559.5 2858.63 4 8 -14 -3 24383.8 1950.44 4 8 14 -2 99978.5 4133.56 2 8 -14 -2 109954. 4120.81 4 8 14 -1 73882.9 3420.90 2 8 -14 -1 81124.9 3200.12 4 8 14 0 49909.9 2768.51 2 8 14 1 98145.6 4154.04 2 8 14 2 40298.5 2632.43 2 8 14 3 7184.40 1117.15 2 8 -14 3 8270.88 1128.86 2 8 -16 -5 19815.4 1974.29 4 8 -16 -4 19774.4 1964.33 4 8 -16 -3 53757.6 3079.11 4 8 -16 -2 21315.6 1730.69 4 8 16 -1 28347.0 2083.39 2 8 -16 -1 33122.7 2001.08 4 8 16 0 69814.6 3440.10 2 8 16 1 17169.7 1655.18 2 8 16 2 16087.9 1667.65 2 8 -18 -4 60408.9 3619.72 4 8 -18 -3 73348.1 3794.75 4 8 -18 -2 4568.12 819.058 4 8 18 -1 61451.1 3192.10 2 8 -18 -1 62545.4 2981.32 4 8 18 0 84154.1 3847.16 2 8 18 1 15455.0 1611.10 2 8 18 2 37782.2 2636.07 2 8 -20 -4 38441.6 2871.90 4 8 -20 -3 17570.5 1835.52 4 8 -20 -2 17278.9 1669.96 4 8 20 -1 44539.6 2692.27 2 8 -20 -1 46441.4 2602.15 4 8 20 0 13187.1 1465.16 2 8 20 1 28076.9 2188.71 2 8 -22 -3 21347.6 2076.54 4 8 -22 -2 60576.2 3342.86 4 8 22 0 23167.0 1929.77 2 8 -24 -2 28953.0 2280.80 4 9 -1 -2 120459. 4183.38 2 9 1 -2 115619. 4291.06 2 9 -1 -2 112545. 3711.15 1 9 1 -2 111200. 3699.32 1 9 -1 -1 9676.83 936.317 1 9 1 -1 10305.6 965.768 1 9 -1 -1 9895.58 1002.47 2 9 1 -1 8749.82 974.867 2 9 -1 0 71488.3 2852.38 1 9 1 0 72316.3 2901.64 1 9 -1 0 71916.5 2952.67 2 9 1 0 69939.9 2977.28 2 9 -1 1 156859. 5012.70 2 9 1 1 154328. 5045.81 2 9 -1 2 10668.4 1201.26 2 9 1 2 10292.7 1195.73 2 9 -1 3 36094.3 2449.74 2 9 1 3 34386.3 2409.63 2 9 -1 4 75028.9 3872.16 2 9 1 4 71849.5 3823.55 2 9 3 -2 32627.0 2087.58 2 9 -3 -2 31989.1 1726.13 1 9 3 -2 29757.4 1734.60 1 9 -3 -1 149373. 4536.40 1 9 3 -1 154548. 4623.40 1 9 -3 -1 163039. 4816.79 2 9 3 -1 156635. 5020.50 2 9 -3 0 73337.6 2929.60 1 9 3 0 71882.6 2942.92 1 9 -3 0 71938.2 2923.67 2 9 3 0 70265.6 3046.70 2 9 -3 1 4493.54 709.657 2 9 3 1 5105.06 794.854 2 9 -3 2 117456. 4364.91 2 9 3 2 109137. 4355.15 2 9 -3 3 20607.7 1814.85 2 9 3 3 23478.0 1991.70 2 9 -3 4 3124.86 670.351 2 9 3 4 6306.30 1070.95 2 9 5 -2 50798.0 2715.77 2 9 -5 -2 48733.3 2223.94 1 9 5 -2 49112.3 2363.29 1 9 -5 -1 143425. 4370.52 1 9 5 -1 135673. 4407.99 1 9 5 -1 142676. 4814.22 2 9 -5 0 89387.4 3306.60 1 9 -5 0 87006.2 3257.49 2 9 5 0 86327.4 3328.97 1 9 5 0 87932.0 3583.58 2 9 -5 1 46280.9 2402.83 2 9 5 1 44277.6 2456.99 2 9 -5 2 96866.1 3877.43 2 9 5 2 96118.6 4070.04 2 9 -5 3 43135.5 2663.60 2 9 5 3 44069.7 2827.60 2 9 7 -2 63931.3 3151.35 2 9 -7 -2 67981.6 2960.83 4 9 -7 -1 53551.7 2408.56 1 9 7 -1 51104.8 2686.17 2 9 -7 0 67731.8 2750.91 2 9 7 0 62898.5 3024.79 2 9 -7 1 76849.9 3165.42 2 9 7 1 67157.9 3193.66 2 9 -7 2 51505.7 2711.31 2 9 7 2 55571.0 3015.87 2 9 -7 3 33674.5 2331.80 2 9 7 3 39639.7 2696.82 2 9 -9 -3 115049. 4408.27 4 9 9 -2 68472.2 3352.41 2 9 -9 -2 77655.6 3249.75 4 9 9 -1 33220.2 2198.51 2 9 -9 -1 36650.9 1955.97 4 9 9 0 106024. 4169.30 2 9 -9 1 64048.2 2868.25 2 9 9 1 62731.2 3155.64 2 9 -9 2 27469.3 1926.06 2 9 9 2 27151.2 2098.35 2 9 -9 3 58968.7 3144.46 2 9 9 3 58480.2 3376.63 2 9 -11 -4 28639.8 2234.04 4 9 -11 -3 33283.0 2241.66 4 9 11 -2 101458. 4197.35 2 9 -11 -2 96744.2 3839.24 4 9 11 -1 23264.6 1848.57 2 9 -11 -1 26498.9 1692.57 4 9 11 0 42453.9 2565.59 2 9 11 1 104242. 4341.92 2 9 -11 2 13692.5 1337.33 2 9 11 2 13227.5 1488.98 2 9 -11 3 11807.1 1354.36 2 9 11 3 15085.2 1694.53 2 9 -13 -4 72894.9 3785.88 4 9 -13 -3 43041.4 2672.20 4 9 13 -2 33985.6 2307.90 2 9 -13 -2 38658.8 2314.33 4 9 13 -1 132065. 4973.95 2 9 -13 -1 142606. 4614.84 4 9 13 0 58748.1 3104.37 2 9 13 1 8178.00 1136.20 2 9 13 2 102418. 4614.15 2 9 -13 3 28572.3 2131.48 2 9 13 3 27924.4 2360.04 2 9 -15 -4 35207.1 2630.51 4 9 -15 -3 44115.4 2788.25 4 9 15 -2 14790.9 1489.89 2 9 -15 -2 17357.3 1563.90 4 9 15 -1 41680.5 2580.86 2 9 -15 -1 40486.3 2291.81 4 9 15 0 22282.2 1909.87 2 9 15 1 22532.5 1979.91 2 9 15 2 42966.7 2870.69 2 9 -17 -4 8114.56 1258.38 4 9 -17 -3 21496.6 1946.58 4 9 -17 -2 100021. 4211.94 4 9 17 -1 7097.87 1057.45 2 9 17 0 30675.8 2298.84 2 9 17 1 94490.7 4355.48 2 9 17 2 1486.87 555.761 2 9 -19 -4 4744.10 957.257 4 9 -19 -3 59175.6 3432.38 4 9 -19 -2 30570.6 2248.14 4 9 19 -1 20535.1 1833.98 2 9 19 0 52236.6 3063.24 2 9 19 1 33221.1 2493.24 2 9 -21 -3 16052.5 1749.47 4 9 -21 -2 13626.1 1500.81 4 9 21 -1 48004.6 2876.43 2 9 21 0 9807.23 1302.46 2 9 21 1 11691.2 1442.73 2 9 -23 -2 12773.6 1474.87 4 10 0 -2 61108.8 3023.91 2 10 0 -1 188760. 5772.25 2 10 0 0 3164.94 629.573 2 10 0 1 57361.7 2939.96 2 10 0 2 141013. 5254.38 2 10 0 3 1840.31 551.351 2 10 2 -2 70845.8 3307.51 2 10 -2 -1 53727.2 2630.12 2 10 2 -1 53240.3 2751.62 2 10 -2 0 84178.6 3460.65 2 10 2 0 84630.8 3571.43 2 10 -2 1 35792.9 2262.66 2 10 2 1 30822.3 2125.56 2 10 -2 2 50244.4 2883.43 2 10 2 2 55125.4 3082.59 2 10 -2 3 56023.6 3225.05 2 10 2 3 51263.9 3154.54 2 10 4 -2 75753.5 3467.78 2 10 4 -1 5083.51 816.710 2 10 -4 0 119014. 4231.73 2 10 4 0 121061. 4547.32 2 10 -4 1 53303.0 2797.15 2 10 4 1 50327.7 2795.68 2 10 -4 2 3334.49 688.754 2 10 4 2 3353.04 727.145 2 10 -4 3 68407.1 3560.91 2 10 4 3 64631.3 3637.94 2 10 6 -2 52028.8 2860.39 2 10 6 -1 77197.2 3521.33 2 10 -6 0 70458.3 3030.47 2 10 6 0 66236.8 3266.25 2 10 -6 1 48608.4 2627.45 2 10 6 1 47860.6 2751.93 2 10 -6 2 43173.3 2604.71 2 10 6 2 42521.6 2737.53 2 10 -6 3 19032.7 1787.14 2 10 6 3 21155.5 2005.57 2 10 8 -2 105582. 4351.02 2 10 8 -1 55149.0 2966.78 2 10 8 0 58487.8 3071.86 2 10 -8 1 86204.3 3636.02 2 10 8 1 83432.1 3876.24 2 10 -8 2 81459.1 3691.57 2 10 8 2 81904.2 3980.57 2 10 -8 3 28409.1 2191.09 2 10 8 3 32172.1 2509.19 2 10 10 -2 41754.7 2644.80 2 10 -10 -2 44651.0 2503.66 4 10 10 -1 98148.7 4217.40 2 10 10 0 11503.8 1345.71 2 10 10 1 26005.3 2098.88 2 10 -10 2 67734.4 3277.33 2 10 10 2 63010.2 3537.96 2 10 -10 3 3068.01 711.572 2 10 10 3 4141.03 915.183 2 10 -12 -3 56088.9 3110.54 4 10 12 -2 58455.3 3191.33 2 10 -12 -2 57949.0 2956.92 4 10 12 -1 49730.7 2906.34 2 10 12 0 62566.2 3333.14 2 10 12 1 42561.0 2782.10 2 10 12 2 23744.9 2140.19 2 10 -14 -4 11165.5 1466.75 4 10 -14 -3 84382.8 3990.89 4 10 14 -2 26086.7 2084.75 2 10 -14 -2 29328.9 2082.10 4 10 14 -1 3894.89 790.167 2 10 14 0 102295. 4516.19 2 10 14 1 27911.2 2279.79 2 10 14 2 7474.37 1195.50 2 10 -16 -4 46756.1 3109.03 4 10 -16 -3 9278.68 1253.57 4 10 16 -2 22196.7 1921.48 2 10 -16 -2 22138.8 1841.95 4 10 16 -1 64875.6 3479.43 2 10 16 0 5994.74 1022.04 2 10 16 1 15044.1 1685.75 2 10 16 2 45056.5 3077.05 2 10 -18 -3 6053.56 1017.56 4 10 -18 -2 39071.6 2569.59 4 10 18 -1 78082.3 3875.73 2 10 18 0 10744.3 1373.65 2 10 18 1 36757.2 2702.00 2 10 -20 -3 26306.1 2242.14 4 10 -20 -2 15658.2 1603.58 4 10 20 -1 8963.99 1208.73 2 10 20 0 40958.1 2770.22 2 11 1 -2 7590.07 1021.42 2 11 -1 -1 50177.0 2707.26 2 11 1 -1 46604.0 2664.89 2 11 -1 0 128938. 4774.30 2 11 1 0 125969. 4823.83 2 11 -1 1 6494.21 1019.55 2 11 1 1 8369.11 1178.08 2 11 -1 2 29895.5 2316.32 2 11 1 2 24783.1 2121.24 2 11 -1 3 54528.4 3317.27 2 11 1 3 60682.9 3535.17 2 11 3 -2 118799. 4595.40 2 11 3 -1 24101.6 1891.67 2 11 -3 0 25178.4 1889.94 2 11 3 0 28038.3 2110.55 2 11 -3 1 119455. 4717.00 2 11 3 1 111951. 4656.13 2 11 -3 2 20953.0 1896.48 2 11 3 2 20641.0 1935.30 2 11 -3 3 10963.8 1437.05 2 11 3 3 10590.7 1424.99 2 11 5 -2 67790.4 3385.36 2 11 5 -1 80034.1 3712.14 2 11 5 0 18898.3 1737.02 2 11 -5 1 34736.6 2349.19 2 11 5 1 31889.5 2341.58 2 11 -5 2 64602.4 3396.30 2 11 5 2 58036.6 3402.94 2 11 7 -2 47077.3 2820.81 2 11 7 -1 48801.8 2895.89 2 11 7 0 60008.4 3268.79 2 11 -7 1 42326.7 2584.22 2 11 7 1 37034.1 2599.64 2 11 -7 2 40261.2 2615.59 2 11 7 2 36318.0 2658.88 2 11 9 -2 29935.5 2259.20 2 11 9 -1 65959.9 3467.90 2 11 9 0 110301. 4705.18 2 11 9 1 26142.0 2187.31 2 11 -9 2 38553.1 2532.73 2 11 9 2 35301.1 2657.38 2 11 11 -2 14010.7 1538.45 2 11 11 -1 34543.8 2480.72 2 11 11 0 49335.3 3022.64 2 11 11 1 2572.23 680.525 2 11 11 2 25702.0 2293.28 2 11 13 -2 86516.6 4096.77 2 11 13 -1 31909.2 2390.28 2 11 13 0 10770.3 1410.61 2 11 13 1 99178.5 4674.26 2 11 -15 -3 14526.4 1584.91 4 11 15 -2 43211.2 2790.45 2 11 -15 -2 46753.2 2758.43 4 11 15 -1 17294.2 1763.97 2 11 15 0 22182.6 2070.98 2 11 15 1 54246.4 3358.80 2 11 -17 -3 74206.5 3830.58 4 11 17 -1 28594.5 2307.52 2 11 17 0 66754.2 3703.43 2 12 0 -1 11575.4 1330.10 2 12 0 0 38743.8 2597.19 2 12 0 1 84952.0 4105.78 2 12 0 2 28683.2 2349.35 2 12 2 -2 50810.0 2886.77 2 12 2 -1 63405.0 3319.41 2 12 -2 0 25649.0 2057.35 2 12 2 0 23689.7 2032.96 2 12 -2 1 49187.3 3005.59 2 12 2 1 47685.2 3020.00 2 12 -2 2 39380.1 2756.06 2 12 2 2 38601.4 2774.32 2 12 4 -2 11583.8 1347.68 2 12 4 -1 74099.6 3674.78 2 12 4 0 46187.6 2910.54 2 12 -4 1 4327.21 870.239 2 12 4 1 4061.29 879.247 2 12 -4 2 55276.3 3282.99 2 12 4 2 58989.8 3494.09 2 12 6 -2 31865.9 2332.01 2 12 6 -1 24703.7 2078.36 2 12 6 0 79175.7 3975.23 2 12 6 1 17157.5 1815.12 2 12 -6 2 16341.8 1704.25 2 12 6 2 17280.3 1875.26 2 12 8 -2 82959.9 4026.09 2 12 8 -1 38225.1 2652.75 2 12 8 0 36581.1 2656.68 2 12 8 1 91952.9 4495.79 2 12 10 -2 73159.7 3772.76 2 12 10 -1 13487.7 1563.51 2 12 10 0 19512.2 1919.25 2 12 10 1 41973.5 2941.07 2 12 12 -2 21034.2 1940.08 2 12 12 -1 30614.9 2399.28 2 12 12 0 35514.0 2658.11 2 12 12 1 10866.2 1490.32 2 12 14 -2 8471.33 1214.90 2 12 14 -1 103107. 4667.24 2 12 14 0 24398.5 2214.39 2 13 1 -1 75686.2 3764.44 2 13 -1 0 24255.4 2117.88 2 13 1 0 23708.8 2111.00 2 13 -1 1 28950.0 2366.05 2 13 1 1 30973.5 2483.87 2 13 3 -1 25474.0 2139.42 2 13 3 0 84861.1 4221.66 2 13 -3 1 12143.8 1517.49 2 13 3 1 12793.5 1594.34 2 13 5 -2 87031.7 4092.94 2 13 5 -1 5401.36 995.705 2 13 5 0 33921.5 2586.05 2 13 5 1 80393.4 4223.97 2 13 7 -2 34239.4 2509.40 2 13 7 -1 48556.4 3101.70 2 13 7 0 21317.7 2060.77 2 13 7 1 23061.2 2192.97 2 13 9 -2 20069.3 1909.48 2 13 9 -1 89263.0 4352.91 2 13 9 0 15774.1 1747.58 2 13 11 -2 37317.8 2673.72 2 13 11 -1 15069.4 1686.13 2 13 11 0 12563.8 1597.73 2 14 0 0 48251.9 3160.65 2 14 2 0 39870.6 2888.30 2 14 4 -1 48396.6 3105.90 2 14 4 0 2286.57 795.021 2 14 6 -2 21073.9 1947.43 2 14 6 -1 73654.9 3947.95 2 0 0 0 0.00 0.00 0 TITL ErCOB09-01-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.058394 15.981416 3.518455 90.0000 101.1147 90.0000 ZERR 2.00 0.000191 0.000340 0.000145 0.0000 0.0030 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Er UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 99345 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Er-X Er -0.00247(2) 0.0000 -0.00478(2) 0.00657(8) Uani 0.802(2) 2 d S T P . . Ca-Y Ca 0.35689(6) 0.11238(3) -0.33027(16) 0.00687(15) Uani 0.9011(10) 1 d . . P . . Ca-Z Ca -0.25820(9) -0.18065(5) 0.3484(2) 0.01057(15) Uani 1 1 d . . . . . Ca-X Ca -0.00247(2) 0.0000 -0.00478(2) 0.00657(8) Uani 0.198(2) 2 d S T P . . Er-Y Er 0.35689(6) 0.11238(3) -0.33027(16) 0.00687(15) Uani 0.0989(10) 1 d . . P . . O1 O 0.1722(5) 0.0000 -0.4229(16) 0.0107(8) Uani 1 2 d S T P . . O2 O -0.2010(6) 0.0000 0.3943(16) 0.0157(9) Uani 1 2 d S T P . . O3 O -0.0813(3) -0.14153(17) 0.9245(9) 0.0100(5) Uani 1 1 d . . . . . O4 O 0.0320(4) -0.26957(17) 0.7246(10) 0.0132(5) Uani 1 1 d . . . . . O5 O 0.2124(3) 0.17490(17) 0.1144(9) 0.0117(5) Uani 1 1 d . . . . . O6 O -0.4612(4) -0.07406(16) 0.2500(10) 0.0120(5) Uani 1 1 d . . . . . B1 B -0.3736(7) 0.0000 0.2988(19) 0.0063(8) Uani 1 2 d S T P . . B2 B 0.0534(5) -0.1950(2) 0.9210(14) 0.0078(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er-X 0.00613(9) 0.00822(9) 0.00550(13) 0.000 0.00143(6) 0.000 Ca-Y 0.0071(2) 0.0067(2) 0.0067(3) -0.00004(14) 0.00128(16) -0.00035(12) Ca-Z 0.0093(2) 0.0147(3) 0.0080(4) -0.0010(2) 0.0026(2) -0.0007(2) Ca-X 0.00613(9) 0.00822(9) 0.00550(13) 0.000 0.00143(6) 0.000 Er-Y 0.0071(2) 0.0067(2) 0.0067(3) -0.00004(14) 0.00128(16) -0.00035(12) O1 0.0086(14) 0.0082(14) 0.016(2) 0.000 0.0033(14) 0.000 O2 0.0065(15) 0.027(2) 0.014(3) 0.000 0.0020(15) 0.000 O3 0.0103(9) 0.0101(9) 0.0095(14) 0.0010(9) 0.0012(9) 0.0013(7) O4 0.0171(11) 0.0088(9) 0.0149(15) -0.0046(9) 0.0065(10) -0.0040(8) O5 0.0085(9) 0.0144(11) 0.0120(15) 0.0001(10) 0.0011(9) 0.0029(8) O6 0.0145(11) 0.0090(9) 0.0126(15) -0.0002(9) 0.0023(10) -0.0036(8) B1 0.0079(16) 0.0058(14) 0.006(2) 0.000 0.0025(16) 0.000 B2 0.0086(13) 0.0094(13) 0.0057(19) 0.0003(12) 0.0026(12) -0.0017(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Er-X O1 103.72(17) . 1_556 O1 Er-X O2 175.9(2) . . O1 Er-X O2 80.38(19) 1_556 . O1 Er-X O3 97.04(8) . 1_554 O1 Er-X O3 101.85(7) 1_556 1_554 O2 Er-X O3 81.98(8) . 1_554 O1 Er-X O3 97.04(8) . 2_554 O1 Er-X O3 101.85(7) 1_556 2_554 O2 Er-X O3 81.98(8) . 2_554 O3 Er-X O3 148.60(13) 1_554 2_554 O1 Er-X O2 79.40(18) . 1_554 O1 Er-X O2 176.9(2) 1_556 1_554 O2 Er-X O2 96.50(17) . 1_554 O3 Er-X O2 77.61(7) 1_554 1_554 O3 Er-X O2 77.61(7) 2_554 1_554 O1 Er-X Er-X 38.40(12) . 1_554 O1 Er-X Er-X 142.13(12) 1_556 1_554 O2 Er-X Er-X 137.49(13) . 1_554 O3 Er-X Er-X 86.92(7) 1_554 1_554 O3 Er-X Er-X 86.92(7) 2_554 1_554 O2 Er-X Er-X 40.99(12) 1_554 1_554 O1 Er-X Ca-X 38.40(12) . 1_554 O1 Er-X Ca-X 142.13(12) 1_556 1_554 O2 Er-X Ca-X 137.49(13) . 1_554 O3 Er-X Ca-X 86.92(7) 1_554 1_554 O3 Er-X Ca-X 86.92(7) 2_554 1_554 O2 Er-X Ca-X 40.99(12) 1_554 1_554 Er-X Er-X Ca-X 0.0 1_554 1_554 O1 Er-X Er-X 141.60(12) . 1_556 O1 Er-X Er-X 37.87(12) 1_556 1_556 O2 Er-X Er-X 42.51(13) . 1_556 O3 Er-X Er-X 93.08(7) 1_554 1_556 O3 Er-X Er-X 93.08(7) 2_554 1_556 O2 Er-X Er-X 139.01(12) 1_554 1_556 Er-X Er-X Er-X 180.0 1_554 1_556 Ca-X Er-X Er-X 180.0 1_554 1_556 O1 Er-X Ca-X 141.60(12) . 1_556 O1 Er-X Ca-X 37.87(12) 1_556 1_556 O2 Er-X Ca-X 42.51(13) . 1_556 O3 Er-X Ca-X 93.08(7) 1_554 1_556 O3 Er-X Ca-X 93.08(7) 2_554 1_556 O2 Er-X Ca-X 139.01(12) 1_554 1_556 Er-X Er-X Ca-X 180.0 1_554 1_556 Ca-X Er-X Ca-X 180.0 1_554 1_556 Er-X Er-X Ca-X 0.0 1_556 1_556 O1 Er-X Ca-Y 34.65(7) . 2 O1 Er-X Ca-Y 83.91(11) 1_556 2 O2 Er-X Ca-Y 147.43(6) . 2 O3 Er-X Ca-Y 73.55(7) 1_554 2 O3 Er-X Ca-Y 129.38(7) 2_554 2 O2 Er-X Ca-Y 98.83(11) 1_554 2 Er-X Er-X Ca-Y 63.126(9) 1_554 2 Ca-X Er-X Ca-Y 63.126(9) 1_554 2 Er-X Er-X Ca-Y 116.873(9) 1_556 2 Ca-X Er-X Ca-Y 116.873(9) 1_556 2 O1 Er-X Er-Y 34.65(7) . 2 O1 Er-X Er-Y 83.91(11) 1_556 2 O2 Er-X Er-Y 147.43(6) . 2 O3 Er-X Er-Y 73.55(7) 1_554 2 O3 Er-X Er-Y 129.38(7) 2_554 2 O2 Er-X Er-Y 98.83(11) 1_554 2 Er-X Er-X Er-Y 63.126(9) 1_554 2 Ca-X Er-X Er-Y 63.126(9) 1_554 2 Er-X Er-X Er-Y 116.873(9) 1_556 2 Ca-X Er-X Er-Y 116.873(9) 1_556 2 Ca-Y Er-X Er-Y 0.000(16) 2 2 O5 Ca-Y O1 90.63(13) 1_554 . O5 Ca-Y O4 85.31(11) 1_554 3_554 O1 Ca-Y O4 175.94(14) . 3_554 O5 Ca-Y O5 98.43(10) 1_554 . O1 Ca-Y O5 92.07(14) . . O4 Ca-Y O5 88.31(10) 3_554 . O5 Ca-Y O6 168.03(10) 1_554 2_655 O1 Ca-Y O6 101.32(14) . 2_655 O4 Ca-Y O6 82.73(11) 3_554 2_655 O5 Ca-Y O6 80.71(10) . 2_655 O5 Ca-Y O6 81.64(11) 1_554 2_654 O1 Ca-Y O6 99.85(13) . 2_654 O4 Ca-Y O6 79.81(10) 3_554 2_654 O5 Ca-Y O6 168.08(10) . 2_654 O6 Ca-Y O6 96.74(10) 2_655 2_654 O5 Ca-Y B2 75.88(12) 1_554 2_554 O1 Ca-Y B2 81.21(12) . 2_554 O4 Ca-Y B2 97.54(11) 3_554 2_554 O5 Ca-Y B2 25.23(11) . 2_554 O6 Ca-Y B2 105.12(12) 2_655 2_554 O6 Ca-Y B2 157.51(12) 2_654 2_554 O5 Ca-Y B1 99.52(13) 1_554 1_654 O1 Ca-Y B1 88.63(12) . 1_654 O4 Ca-Y B1 92.26(10) 3_554 1_654 O5 Ca-Y B1 162.03(13) . 1_654 O6 Ca-Y B1 81.55(13) 2_655 1_654 O6 Ca-Y B1 21.04(11) 2_654 1_654 B2 Ca-Y B1 168.74(11) 2_554 1_654 O5 Ca-Y Ca-Y 41.26(7) 1_554 1_554 O1 Ca-Y Ca-Y 89.03(14) . 1_554 O4 Ca-Y Ca-Y 88.07(8) 3_554 1_554 O5 Ca-Y Ca-Y 139.69(7) . 1_554 O6 Ca-Y Ca-Y 138.37(8) 2_655 1_554 O6 Ca-Y Ca-Y 41.63(7) 2_654 1_554 B2 Ca-Y Ca-Y 116.33(9) 2_554 1_554 B1 Ca-Y Ca-Y 58.26(10) 1_654 1_554 O5 Ca-Y Er-Y 41.26(7) 1_554 1_554 O1 Ca-Y Er-Y 89.03(14) . 1_554 O4 Ca-Y Er-Y 88.07(8) 3_554 1_554 O5 Ca-Y Er-Y 139.69(7) . 1_554 O6 Ca-Y Er-Y 138.37(8) 2_655 1_554 O6 Ca-Y Er-Y 41.63(7) 2_654 1_554 B2 Ca-Y Er-Y 116.33(9) 2_554 1_554 B1 Ca-Y Er-Y 58.26(10) 1_654 1_554 Ca-Y Ca-Y Er-Y 0.0 1_554 1_554 O5 Ca-Y Ca-Y 138.74(7) 1_554 1_556 O1 Ca-Y Ca-Y 90.97(14) . 1_556 O4 Ca-Y Ca-Y 91.93(8) 3_554 1_556 O5 Ca-Y Ca-Y 40.31(7) . 1_556 O6 Ca-Y Ca-Y 41.63(8) 2_655 1_556 O6 Ca-Y Ca-Y 138.37(7) 2_654 1_556 B2 Ca-Y Ca-Y 63.67(9) 2_554 1_556 B1 Ca-Y Ca-Y 121.74(10) 1_654 1_556 Ca-Y Ca-Y Ca-Y 180.0 1_554 1_556 Er-Y Ca-Y Ca-Y 180.0 1_554 1_556 O5 Ca-Y Er-Y 138.74(7) 1_554 1_556 O1 Ca-Y Er-Y 90.97(14) . 1_556 O4 Ca-Y Er-Y 91.93(8) 3_554 1_556 O5 Ca-Y Er-Y 40.31(7) . 1_556 O6 Ca-Y Er-Y 41.63(8) 2_655 1_556 O6 Ca-Y Er-Y 138.37(7) 2_654 1_556 B2 Ca-Y Er-Y 63.67(9) 2_554 1_556 B1 Ca-Y Er-Y 121.74(10) 1_654 1_556 Ca-Y Ca-Y Er-Y 180.0 1_554 1_556 Er-Y Ca-Y Er-Y 180.0 1_554 1_556 Ca-Y Ca-Y Er-Y 0.00(2) 1_556 1_556 O3 Ca-Z O3 97.88(10) . 1_554 O3 Ca-Z O6 103.10(11) . . O3 Ca-Z O6 101.87(11) 1_554 . O3 Ca-Z O5 123.34(10) . 3_445 O3 Ca-Z O5 93.96(10) 1_554 3_445 O6 Ca-Z O5 128.12(10) . 3_445 O3 Ca-Z O4 89.29(11) . 4_445 O3 Ca-Z O4 172.74(11) 1_554 4_445 O6 Ca-Z O4 77.45(10) . 4_445 O5 Ca-Z O4 81.07(10) 3_445 4_445 O3 Ca-Z O4 176.46(10) . 4_444 O3 Ca-Z O4 85.49(10) 1_554 4_444 O6 Ca-Z O4 77.15(10) . 4_444 O5 Ca-Z O4 55.06(9) 3_445 4_444 O4 Ca-Z O4 87.32(10) 4_445 4_444 O3 Ca-Z B2 147.89(12) . 4_444 O3 Ca-Z B2 100.59(12) 1_554 4_444 O6 Ca-Z B2 98.52(11) . 4_444 O5 Ca-Z B2 29.66(10) 3_445 4_444 O4 Ca-Z B2 72.49(12) 4_445 4_444 O4 Ca-Z B2 29.37(11) 4_444 4_444 O3 Ca-Z O4 54.32(9) . . O3 Ca-Z O4 83.25(9) 1_554 . O6 Ca-Z O4 157.42(10) . . O5 Ca-Z O4 72.66(8) 3_445 . O4 Ca-Z O4 100.16(9) 4_445 . O4 Ca-Z O4 125.38(7) 4_444 . B2 Ca-Z O4 102.15(10) 4_444 . O3 Ca-Z B2 27.90(11) . . O3 Ca-Z B2 84.93(11) 1_554 . O6 Ca-Z B2 130.15(11) . . O5 Ca-Z B2 99.98(10) 3_445 . O4 Ca-Z B2 101.07(12) 4_445 . O4 Ca-Z B2 152.46(11) 4_444 . B2 Ca-Z B2 129.08(6) 4_444 . O4 Ca-Z B2 27.59(10) . . O3 Ca-Z O2 67.85(13) . . O3 Ca-Z O2 70.25(12) 1_554 . O6 Ca-Z O2 52.24(11) . . O5 Ca-Z O2 162.61(14) 3_445 . O4 Ca-Z O2 113.91(12) 4_445 . O4 Ca-Z O2 114.53(12) 4_444 . B2 Ca-Z O2 143.58(13) 4_444 . O4 Ca-Z O2 111.22(11) . . B2 Ca-Z O2 86.19(12) . . O3 Ca-Z B1 85.64(13) . . O3 Ca-Z B1 85.79(13) 1_554 . O6 Ca-Z B1 25.77(12) . . O5 Ca-Z B1 150.62(13) 3_445 . O4 Ca-Z B1 95.95(13) 4_445 . O4 Ca-Z B1 95.72(13) 4_444 . B2 Ca-Z B1 121.60(13) 4_444 . O4 Ca-Z B1 136.14(12) . . B2 Ca-Z B1 109.23(13) . . O2 Ca-Z B1 26.48(13) . . O3 Ca-Z B2 91.39(11) . 1_554 O3 Ca-Z B2 23.34(10) 1_554 1_554 O6 Ca-Z B2 125.21(11) . 1_554 O5 Ca-Z B2 78.85(10) 3_445 1_554 O4 Ca-Z B2 156.35(10) 4_445 1_554 O4 Ca-Z B2 91.32(11) 4_444 1_554 B2 Ca-Z B2 95.28(12) 4_444 1_554 O4 Ca-Z B2 61.88(10) . 1_554 B2 Ca-Z B2 70.51(8) . 1_554 O2 Ca-Z B2 88.09(13) . 1_554 B1 Ca-Z B2 107.68(13) . 1_554 Er-X O1 Ca-X 103.7 . 1_554 Er-X O1 Er-X 103.72(17) . 1_554 Ca-X O1 Er-X 0.0 1_554 1_554 Er-X O1 Er-Y 112.25(16) . 2 Ca-X O1 Er-Y 113.61(16) 1_554 2 Er-X O1 Er-Y 113.61(16) 1_554 2 Er-X O1 Ca-Y 112.25(16) . 2 Ca-X O1 Ca-Y 113.61(16) 1_554 2 Er-X O1 Ca-Y 113.61(16) 1_554 2 Er-Y O1 Ca-Y 0.0 2 2 Er-X O1 Ca-Y 112.25(16) . . Ca-X O1 Ca-Y 113.61(16) 1_554 . Er-X O1 Ca-Y 113.61(16) 1_554 . Er-Y O1 Ca-Y 101.8 2 . Ca-Y O1 Ca-Y 101.76(17) 2 . B1 O2 Er-X 129.7(5) . . B1 O2 Ca-X 133.8(5) . 1_556 Er-X O2 Ca-X 96.5 . 1_556 B1 O2 Er-X 133.8(5) . 1_556 Er-X O2 Er-X 96.50(17) . 1_556 Ca-X O2 Er-X 0.0 1_556 1_556 B1 O2 Ca-Z 81.03(9) . . Er-X O2 Ca-Z 94.95(11) . . Ca-X O2 Ca-Z 96.91(11) 1_556 . Er-X O2 Ca-Z 96.91(11) 1_556 . B1 O2 Ca-Z 81.03(9) . 2 Er-X O2 Ca-Z 94.95(11) . 2 Ca-X O2 Ca-Z 96.91(11) 1_556 2 Er-X O2 Ca-Z 96.91(11) 1_556 2 Ca-Z O2 Ca-Z 161.96(18) . 2 B2 O3 Ca-Z 100.2(2) . . B2 O3 Ca-Z 114.6(2) . 1_556 Ca-Z O3 Ca-Z 97.88(10) . 1_556 B2 O3 Ca-X 113.5(2) . 1_556 Ca-Z O3 Ca-X 117.29(12) . 1_556 Ca-Z O3 Ca-X 112.05(12) 1_556 1_556 B2 O3 Er-X 113.5(2) . 1_556 Ca-Z O3 Er-X 117.29(12) . 1_556 Ca-Z O3 Er-X 112.05(12) 1_556 1_556 Ca-X O3 Er-X 0.0 1_556 1_556 B2 O4 Er-Y 139.2(3) . 3_446 B2 O4 Ca-Y 139.2(3) . 3_446 Er-Y O4 Ca-Y 0.0 3_446 3_446 B2 O4 Ca-Z 121.1(2) . 4_545 Er-Y O4 Ca-Z 99.21(10) 3_446 4_545 Ca-Y O4 Ca-Z 99.21(10) 3_446 4_545 B2 O4 Ca-Z 81.0(2) . 4_546 Er-Y O4 Ca-Z 96.06(11) 3_446 4_546 Ca-Y O4 Ca-Z 96.06(11) 3_446 4_546 Ca-Z O4 Ca-Z 87.32(10) 4_545 4_546 B2 O4 Ca-Z 79.2(2) . . Er-Y O4 Ca-Z 86.32(9) 3_446 . Ca-Y O4 Ca-Z 86.32(9) 3_446 . Ca-Z O4 Ca-Z 119.93(13) 4_545 . Ca-Z O4 Ca-Z 152.01(13) 4_546 . B2 O5 Er-Y 142.8(3) 2_554 1_556 B2 O5 Ca-Y 142.8(3) 2_554 1_556 Er-Y O5 Ca-Y 0.0 1_556 1_556 B2 O5 Ca-Y 107.8(3) 2_554 . Er-Y O5 Ca-Y 98.4 1_556 . Ca-Y O5 Ca-Y 98.43(10) 1_556 . B2 O5 Ca-Z 88.1(2) 2_554 3 Er-Y O5 Ca-Z 97.10(11) 1_556 3 Ca-Y O5 Ca-Z 97.10(11) 1_556 3 Ca-Y O5 Ca-Z 126.72(13) . 3 B1 O6 Ca-Z 106.3(2) . . B1 O6 Er-Y 123.5(3) . 2_455 Ca-Z O6 Er-Y 103.86(12) . 2_455 B1 O6 Ca-Y 123.5(3) . 2_455 Ca-Z O6 Ca-Y 103.86(12) . 2_455 Er-Y O6 Ca-Y 0.0 2_455 2_455 B1 O6 Er-Y 120.9(3) . 2_456 Ca-Z O6 Er-Y 102.70(11) . 2_456 Er-Y O6 Er-Y 96.74(10) 2_455 2_456 Ca-Y O6 Er-Y 96.74(10) 2_455 2_456 B1 O6 Ca-Y 120.9(3) . 2_456 Ca-Z O6 Ca-Y 102.70(11) . 2_456 Er-Y O6 Ca-Y 96.7 2_455 2_456 Ca-Y O6 Ca-Y 96.74(10) 2_455 2_456 Er-Y O6 Ca-Y 0.0 2_456 2_456 O2 B1 O6 120.4(2) . 2 O2 B1 O6 120.4(2) . . O6 B1 O6 119.3(5) 2 . O2 B1 Ca-Z 72.49(10) . . O6 B1 Ca-Z 167.1(3) 2 . O6 B1 Ca-Z 47.88(16) . . O2 B1 Ca-Z 72.49(10) . 2 O6 B1 Ca-Z 47.88(16) 2 2 O6 B1 Ca-Z 167.1(3) . 2 Ca-Z B1 Ca-Z 144.92(19) . 2 O2 B1 Ca-Y 128.6(3) . 2_456 O6 B1 Ca-Y 99.1(3) 2 2_456 O6 B1 Ca-Y 38.0(2) . 2_456 Ca-Z B1 Ca-Y 70.99(6) . 2_456 Ca-Z B1 Ca-Y 136.00(18) 2 2_456 O2 B1 Ca-Y 128.6(3) . 1_456 O6 B1 Ca-Y 38.0(2) 2 1_456 O6 B1 Ca-Y 99.1(3) . 1_456 Ca-Z B1 Ca-Y 136.00(18) . 1_456 Ca-Z B1 Ca-Y 70.99(6) 2 1_456 Ca-Y B1 Ca-Y 66.47(11) 2_456 1_456 O5 B2 O4 118.0(3) 2_556 . O5 B2 O3 120.8(3) 2_556 . O4 B2 O3 121.2(3) . . O5 B2 Ca-Z 62.26(19) 2_556 4_546 O4 B2 Ca-Z 69.6(2) . 4_546 O3 B2 Ca-Z 142.1(3) . 4_546 O5 B2 Ca-Z 157.9(3) 2_556 . O4 B2 Ca-Z 73.2(2) . . O3 B2 Ca-Z 51.95(18) . . Ca-Z B2 Ca-Z 138.04(14) 4_546 . O5 B2 Ca-Y 46.96(19) 2_556 2_556 O4 B2 Ca-Y 105.1(2) . 2_556 O3 B2 Ca-Y 114.1(2) . 2_556 Ca-Z B2 Ca-Y 94.69(11) 4_546 2_556 Ca-Z B2 Ca-Y 113.43(15) . 2_556 O5 B2 Ca-X 82.1(2) 2_556 1_556 O4 B2 Ca-X 152.9(3) . 1_556 O3 B2 Ca-X 42.87(17) . 1_556 Ca-Z B2 Ca-X 137.30(16) 4_546 1_556 Ca-Z B2 Ca-X 82.08(10) . 1_556 Ca-Y B2 Ca-X 74.53(8) 2_556 1_556 O5 B2 Ca-Z 119.9(3) 2_556 1_556 O4 B2 Ca-Z 105.5(2) . 1_556 O3 B2 Ca-Z 42.05(18) . 1_556 Ca-Z B2 Ca-Z 101.30(14) 4_546 1_556 Ca-Z B2 Ca-Z 70.51(8) . 1_556 Ca-Y B2 Ca-Z 148.89(14) 2_556 1_556 Ca-X B2 Ca-Z 75.63(9) 1_556 1_556 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Er-X O1 2.224(5) . Er-X O1 2.250(5) 1_556 Er-X O2 2.323(5) . Er-X O3 2.349(3) 1_554 Er-X O3 2.349(3) 2_554 Er-X O2 2.393(5) 1_554 Er-X Er-X 3.51845(15) 1_554 Er-X Ca-X 3.51845(15) 1_554 Er-X Er-X 3.51846(14) 1_556 Er-X Ca-X 3.51846(14) 1_556 Er-X Ca-Y 3.7685(5) 2 Er-X Er-Y 3.7685(5) 2 Ca-Y O5 2.301(3) 1_554 Ca-Y O1 2.315(3) . Ca-Y O4 2.341(3) 3_554 Ca-Y O5 2.346(3) . Ca-Y O6 2.354(3) 2_655 Ca-Y O6 2.354(3) 2_654 Ca-Y B2 3.056(4) 2_554 Ca-Y B1 3.277(5) 1_654 Ca-Y Ca-Y 3.51845(15) 1_554 Ca-Y Er-Y 3.51845(15) 1_554 Ca-Y Ca-Y 3.51846(14) 1_556 Ca-Y Er-Y 3.51846(14) 1_556 Ca-Z O3 2.328(3) . Ca-Z O3 2.338(3) 1_554 Ca-Z O6 2.341(3) . Ca-Z O5 2.447(3) 3_445 Ca-Z O4 2.471(3) 4_445 Ca-Z O4 2.623(3) 4_444 Ca-Z B2 2.763(4) 4_444 Ca-Z O4 2.836(3) . Ca-Z B2 2.910(4) . Ca-Z O2 2.9232(11) . Ca-Z B1 3.0278(18) . Ca-Z B2 3.174(4) 1_554 O1 Ca-X 2.250(5) 1_554 O1 Er-X 2.250(5) 1_554 O1 Er-Y 2.315(3) 2 O1 Ca-Y 2.315(3) 2 O2 B1 1.367(7) . O2 Ca-X 2.393(5) 1_556 O2 Er-X 2.393(5) 1_556 O2 Ca-Z 2.9232(11) 2 O3 B2 1.383(5) . O3 Ca-Z 2.338(3) 1_556 O3 Ca-X 2.349(3) 1_556 O3 Er-X 2.349(3) 1_556 O4 B2 1.372(5) . O4 Er-Y 2.341(3) 3_446 O4 Ca-Y 2.341(3) 3_446 O4 Ca-Z 2.471(3) 4_545 O4 Ca-Z 2.623(3) 4_546 O5 B2 1.368(5) 2_554 O5 Er-Y 2.301(3) 1_556 O5 Ca-Y 2.301(3) 1_556 O5 Ca-Z 2.447(3) 3 O6 B1 1.372(4) . O6 Er-Y 2.354(3) 2_455 O6 Ca-Y 2.354(3) 2_455 O6 Er-Y 2.354(3) 2_456 O6 Ca-Y 2.354(3) 2_456 B1 O6 1.372(4) 2 B1 Ca-Z 3.0278(18) 2 B1 Ca-Y 3.277(5) 2_456 B1 Ca-Y 3.277(5) 1_456 B2 O5 1.368(5) 2_556 B2 Ca-Z 2.763(4) 4_546 B2 Ca-Y 3.056(4) 2_556 B2 Ca-X 3.166(4) 1_556 B2 Ca-Z 3.174(4) 1_556