#------------------------------------------------------------------------------ #$Date: 2021-09-07 15:01:15 +0100 (Tue, 07 Sep 2021) $ #$Revision: 269029 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000311.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_3000311 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 'Nd Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 Nd O10' _chemical_formula_weight 496.99 _chemical_name_common 'neodymium 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 101.378(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.11934(17) _cell_length_b 16.0430(4) _cell_length_c 3.59765(11) _cell_measurement_reflns_used 4136 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.3410 _cell_measurement_theta_min 3.6370 _cell_volume 459.41(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 0.847 _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 0.0234 _diffrn_reflns_av_unetI/netI 0.0359 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.847 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4576 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.690 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.958 _diffrn_reflns_theta_min 2.857 _exptl_absorpt_coefficient_mu 7.925 _exptl_absorpt_correction_T_max 0.544 _exptl_absorpt_correction_T_min 0.269 _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 purple _exptl_crystal_density_diffrn 3.593 _exptl_crystal_density_meas 3.587(1) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 470 _exptl_crystal_size_max 0.2732 _exptl_crystal_size_mid 0.2453 _exptl_crystal_size_min 0.0952 _refine_diff_density_max 1.548 _refine_diff_density_min -1.896 _refine_diff_density_rms 0.193 _refine_ls_abs_structure_details ; Flack x determined using 905 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.039(7) _refine_ls_extinction_coef 0.100(2) _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 1.047 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 2389 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0201 _refine_ls_R_factor_gt 0.0200 _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^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.0433 _reflns_Friedel_coverage 0.622 _reflns_Friedel_fraction_full 0.981 _reflns_Friedel_fraction_max 0.531 _reflns_number_gt 2384 _reflns_number_total 2389 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file NdCOB.cif _cod_data_source_block NdCOB _cod_depositor_comments 'Releasing structure 3000311 into public domain as published material.' _cod_original_cell_volume 459.42(2) _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000311 _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 ; NdCOB09-07-kT-V2.res created by SHELXL-2014/7 TITL NdCOB09-07-kT-V2 in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.119335 16.043040 3.597648 90.0000 101.3778 90.0000 ZERR 2.00 0.000171 0.000430 0.000105 0.0000 0.0023 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Nd 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 ND-X Ca-X exyz Ca-Z ND-Z exyz CA-Y ND-Y eadp ND-X Ca-X eadp Ca-Z ND-Z eadp Ca-Y ND-Y WGHT 0.018600 EXTI 0.099931 FVAR 5.18957 0.98889 0.00507 ND-X 4 -0.000240 0.000000 0.003686 20.50000 0.00651 0.01285 = 0.00541 0.00000 0.00142 0.00000 CA-Y 3 0.355895 0.113416 -0.328119 -31.00000 0.00747 0.00823 = 0.00727 0.00006 0.00161 -0.00040 CA-Z 3 -0.267992 -0.181454 0.342274 11.00000 0.00962 0.01359 = 0.00816 -0.00092 0.00296 -0.00089 CA-X 3 -0.000240 0.000000 0.003686 -20.50000 0.00651 0.01285 = 0.00541 0.00000 0.00142 0.00000 ND-Y 4 0.355895 0.113416 -0.328119 31.00000 0.00747 0.00823 = 0.00727 0.00006 0.00161 -0.00040 O1 2 0.175097 0.000000 -0.413607 10.50000 0.00714 0.00862 = 0.00570 0.00000 0.00182 0.00000 O2 2 -0.207935 0.000000 0.395126 10.50000 0.00480 0.02748 = 0.00948 0.00000 0.00109 0.00000 O3 2 -0.094792 -0.145337 -0.083453 11.00000 0.01013 0.01290 = 0.01002 0.00047 0.00310 0.00195 O4 2 0.530648 0.230784 -0.275586 11.00000 0.01682 0.01068 = 0.01430 -0.00441 0.00798 -0.00374 O5 2 0.199750 0.169905 -0.886845 11.00000 0.01005 0.02009 = 0.00789 0.00125 0.00070 0.00613 O6 2 -0.466920 -0.074517 0.249434 11.00000 0.01290 0.01000 = 0.00987 -0.00103 0.00165 -0.00406 B1 1 -0.382197 0.000000 0.296771 10.50000 0.00526 0.01093 = 0.00500 0.00000 0.00316 0.00000 B2 1 0.544921 0.305128 -0.082429 11.00000 0.00814 0.00881 = 0.00710 0.00008 0.00286 -0.00153 HKLF 4 REM NdCOB09-07-kT-V2 in Cm REM R1 = 0.0200 for 2384 Fo > 4sig(Fo) and 0.0201 for all 2389 data REM 91 parameters refined using 3 restraints END WGHT 0.0186 0.0000 REM Highest difference peak 1.548, deepest hole -1.896, 1-sigma level 0.193 Q1 1 -0.0063 -0.0499 -0.0051 11.00000 0.05 1.55 Q2 1 0.0601 0.0302 0.1711 11.00000 0.05 0.85 Q3 1 -0.0588 -0.0290 -0.1590 11.00000 0.05 0.83 Q4 1 0.3291 0.1570 -0.3762 11.00000 0.05 0.80 Q5 1 -0.0356 -0.0938 0.0389 11.00000 0.05 0.68 Q6 1 -0.0864 -0.0595 -0.0367 11.00000 0.05 0.67 Q7 1 -0.0869 -0.0920 -0.1742 11.00000 0.05 0.65 Q8 1 0.3693 0.0669 -0.2466 11.00000 0.05 0.65 Q9 1 -0.2435 -0.1326 0.3513 11.00000 0.05 0.64 Q10 1 -0.2796 0.0000 0.3487 10.50000 0.05 0.64 Q11 1 0.2808 0.0000 -0.3350 10.50000 0.05 0.63 Q12 1 0.1562 0.1228 -0.7351 11.00000 0.05 0.62 Q13 1 0.0382 -0.0954 0.0052 11.00000 0.05 0.61 Q14 1 0.4483 0.0291 -0.3196 11.00000 0.05 0.60 Q15 1 0.1161 0.1073 -0.5658 11.00000 0.05 0.59 Q16 1 -0.2570 -0.2620 0.5012 11.00000 0.05 0.58 Q17 1 0.2379 0.0000 -0.0524 10.50000 0.05 0.57 Q18 1 -0.3212 -0.1491 0.3883 11.00000 0.05 0.57 Q19 1 -0.1526 -0.1133 -0.2239 11.00000 0.05 0.57 Q20 1 0.5676 0.2423 0.0054 11.00000 0.05 0.56 ; _shelx_res_checksum 98822 _shelx_hkl_file ; -14 0 1 32444.1 2552.46 3 -14 0 2 19574.1 2077.08 3 -14 2 1 15149.7 1758.02 3 -14 -2 2 33618.0 2667.04 3 -14 2 2 31867.8 2674.24 3 -14 4 1 39926.5 2946.53 3 -14 4 2 51814.8 3496.23 3 -14 6 1 50308.3 3349.16 3 -13 -1 1 66572.1 3631.22 3 -13 1 1 60475.1 3544.22 3 -13 1 2 20469.7 2029.10 3 -13 3 0 88094.8 4255.58 3 -13 3 1 16081.0 1783.40 3 -13 3 2 15586.3 1791.89 3 -13 5 0 19916.2 1946.38 3 -13 5 1 14895.6 1740.54 3 -13 5 2 62772.7 3783.31 3 -13 5 3 22219.5 2240.43 3 -13 7 0 14685.8 1709.40 3 -13 7 1 41220.3 2974.95 3 -13 7 2 33184.8 2723.12 3 -13 7 3 24833.6 2399.06 3 -13 9 0 21771.2 2103.50 3 -13 9 1 67465.0 3919.16 3 -13 9 2 17437.3 1996.14 3 -13 11 0 3135.42 842.201 3 -13 11 1 25795.4 2389.90 3 -13 11 2 27780.6 2539.27 3 -12 0 0 16347.9 1584.68 3 -12 0 1 2036.11 571.681 3 -12 2 0 33958.7 2394.96 3 -12 2 1 70102.9 3658.30 3 -12 -2 1 63853.4 3406.58 3 -12 4 0 32639.2 2394.82 3 -12 4 1 58319.3 3368.72 3 -12 4 2 10448.4 1422.47 3 -12 -4 3 26590.8 2115.86 2 -12 6 -1 21234.2 1946.77 3 -12 6 0 51112.8 3092.74 3 -12 6 1 25294.7 2179.25 3 -12 6 2 48494.1 3182.22 3 -12 -6 3 46757.1 2894.08 2 -12 -6 4 37082.5 2754.77 2 -12 8 -1 61468.4 3548.40 3 -12 8 0 47110.4 3067.98 3 -12 8 1 50184.5 3225.28 3 -12 8 2 50416.5 3279.65 3 -12 -8 3 48258.9 3004.85 2 -12 8 3 52426.7 3444.80 3 -12 8 4 29420.8 2586.10 3 -12 -8 4 27524.9 2357.67 2 -12 10 -1 41939.1 2957.33 3 -12 10 0 16587.4 1790.49 3 -12 10 1 6233.57 1130.40 3 -12 10 2 50032.8 3310.37 3 -12 -10 3 16088.6 1697.61 2 -12 10 3 14131.8 1737.68 3 -12 -10 4 12408.0 1614.55 2 -12 12 -1 11070.6 1517.22 3 -12 12 0 20577.3 2053.66 3 -12 12 1 34079.0 2683.99 3 -12 12 2 26719.5 2452.43 3 -12 -12 3 23622.3 2124.03 2 -12 12 3 25840.2 2387.84 3 -12 14 0 15660.6 1842.22 3 -12 14 1 82013.5 4395.77 3 -12 14 2 9181.81 1414.31 3 -12 -14 3 11918.3 1501.10 2 -11 -1 0 127576. 4776.04 3 -11 1 0 125184. 4848.95 3 -11 1 1 34625.0 2345.16 3 -11 3 -1 102572. 4256.47 3 -11 3 0 7529.31 1060.16 3 -11 3 1 28431.5 2140.04 3 -11 -3 2 101445. 3995.44 2 -11 -3 3 2288.82 587.215 2 -11 5 -1 37375.3 2488.81 3 -11 5 0 33408.4 2329.30 3 -11 5 1 53595.2 3078.19 3 -11 -5 2 64365.7 3063.58 2 -11 -5 3 35785.4 2413.16 2 -11 -5 4 62374.6 3566.92 2 -11 7 -1 35717.2 2521.02 3 -11 7 0 57152.2 3207.95 3 -11 7 1 56783.2 3263.08 3 -11 -7 2 62098.3 3064.55 2 -11 7 2 61508.2 3467.94 3 -11 -7 3 39743.4 2595.57 2 -11 -7 4 17810.3 1846.46 2 -11 9 -2 45562.4 2998.21 3 -11 9 -1 21604.2 1984.58 3 -11 9 0 61160.6 3415.48 3 -11 9 1 58421.6 3368.87 3 -11 9 2 27196.2 2289.23 3 -11 -9 2 30939.9 2109.95 2 -11 -9 3 35191.4 2478.88 2 -11 9 3 39885.2 2860.31 3 -11 -9 4 46017.6 3095.39 2 -11 11 -2 13086.7 1588.78 3 -11 11 -1 16723.1 1847.93 3 -11 11 0 51447.8 3186.35 3 -11 11 1 21712.7 2004.05 3 -11 11 2 12456.5 1540.38 3 -11 -11 2 15995.6 1563.41 2 -11 11 3 69628.4 3932.02 3 -11 -11 3 69044.7 3668.85 2 -11 -11 4 27340.5 2378.84 2 -11 11 4 24330.2 2270.64 3 -11 13 -1 76333.0 4171.90 3 -11 13 0 10508.4 1426.62 3 -11 13 1 35401.7 2680.25 3 -11 13 2 79310.5 4200.77 3 -11 -13 2 75261.0 3713.20 2 -11 13 3 4276.77 927.906 3 -11 -13 3 3451.75 809.279 2 -11 -13 4 24038.0 2250.07 2 -11 15 -1 34779.7 2776.99 3 -11 15 0 15248.2 1790.60 3 -11 15 1 12567.7 1594.24 3 -11 -15 2 29505.3 2276.26 2 -11 15 2 32277.4 2617.23 3 -11 15 3 10964.6 1512.14 3 -11 -15 3 12414.0 1563.45 2 -11 17 0 57366.3 3640.57 3 -11 17 1 14915.0 1762.41 3 -11 -17 2 1339.24 522.244 2 -11 17 2 1309.95 436.330 3 -11 -17 3 67346.6 3879.34 2 -10 0 0 18169.9 1498.55 3 -10 0 1 211365. 6411.42 1 -10 2 -1 36251.2 2223.28 3 -10 -2 0 73897.5 3255.60 3 -10 2 0 76506.9 3264.37 1 -10 2 0 83554.4 3571.18 3 -10 -2 1 48121.5 2446.06 1 -10 2 1 43383.2 2428.34 1 -10 -2 2 70677.1 3083.66 2 -10 -2 3 55938.4 2965.64 2 -10 -2 4 25195.9 2100.81 2 -10 4 -1 34036.4 2210.14 3 -10 -4 0 96899.8 3706.81 3 -10 4 0 95096.0 3834.21 1 -10 4 0 97173.3 4054.37 3 -10 4 1 7025.52 997.644 3 -10 -4 1 6504.41 815.082 1 -10 -4 2 61277.4 2856.63 2 -10 -4 3 116002. 4608.36 2 -10 -4 4 13746.7 1540.39 2 -10 6 -2 51002.4 2953.44 3 -10 6 -1 30765.7 2177.41 3 -10 6 0 90286.3 3947.15 3 -10 6 1 86845.9 3894.11 3 -10 -6 2 28880.7 1908.90 2 -10 -6 3 45495.3 2690.68 2 -10 -6 4 47889.4 3018.06 2 -10 -6 5 16955.7 1890.29 2 -10 8 -2 40678.4 2719.08 3 -10 8 -1 85565.2 4009.87 3 -10 8 0 63083.9 3281.20 3 -10 8 1 33267.1 2315.01 3 -10 -8 2 106719. 4193.60 2 -10 8 2 109252. 4659.69 3 -10 -8 3 38150.5 2458.99 2 -10 -8 4 18238.6 1832.52 2 -10 -8 5 41163.2 2998.27 2 -10 10 -2 57583.6 3394.70 3 -10 10 -1 14972.9 1608.48 3 -10 10 0 8176.91 1140.03 3 -10 10 1 76557.8 3766.08 3 -10 10 2 21516.4 1941.05 3 -10 -10 2 23562.5 1806.86 2 -10 -10 3 17460.4 1671.42 2 -10 10 3 16767.4 1736.76 3 -10 -10 4 76265.4 4011.12 2 -10 -10 5 26359.3 2420.12 2 -10 12 -2 23303.7 2176.00 3 -10 12 -1 25094.9 2199.44 3 -10 12 0 65970.9 3541.27 3 -10 12 1 43637.0 2820.44 3 -10 -12 2 40552.4 2527.99 2 -10 12 2 43669.9 2869.65 3 -10 -12 3 46868.5 2898.57 2 -10 12 3 45853.5 3027.03 3 -10 -12 4 11363.2 1475.81 2 -10 12 4 12969.0 1602.95 3 -10 14 -2 2905.51 798.664 3 -10 14 -1 27862.8 2403.81 3 -10 14 0 78049.0 4044.90 3 -10 14 1 7780.80 1173.13 3 -10 -14 2 41154.8 2635.64 2 -10 14 2 41165.9 2841.89 3 -10 14 3 61803.7 3573.25 3 -10 -14 3 56074.4 3320.35 2 -10 -14 4 7103.25 1188.35 2 -10 14 4 6152.57 1096.29 3 -10 16 -1 6579.11 1185.55 3 -10 16 0 7455.27 1259.70 3 -10 16 1 58069.6 3423.79 3 -10 16 2 9399.13 1362.34 3 -10 -16 2 13185.6 1508.95 2 -10 16 3 7096.89 1183.27 3 -10 -16 3 9128.06 1311.35 2 -10 18 -1 29547.0 2592.74 3 -10 18 0 10047.7 1457.85 3 -10 18 1 50944.2 3292.42 3 -10 18 2 24595.1 2192.01 3 -10 -18 2 24218.6 2158.27 2 -10 -18 3 7639.65 1245.31 2 -10 18 3 9571.94 1365.76 3 -10 20 0 29995.5 2580.03 3 -10 20 1 4272.94 947.616 3 -10 20 2 10739.1 1478.43 3 -10 -20 2 13057.4 1619.66 2 -9 -1 -1 143288. 4619.38 3 -9 1 -1 142777. 4771.84 3 -9 -1 0 62454.1 2780.11 3 -9 1 0 60714.3 2801.36 3 -9 1 0 59989.2 2627.49 1 -9 -1 0 62753.5 2567.89 1 -9 1 1 20151.2 1474.46 1 -9 -1 1 22526.0 1349.86 2 -9 -1 1 21226.5 1483.63 1 -9 -1 2 103263. 3967.07 1 -9 -1 2 100478. 3705.88 2 -9 1 2 100423. 3961.74 1 -9 -1 3 51609.0 2718.35 2 -9 -1 4 8214.41 1142.52 2 -9 3 -1 9139.12 1032.99 3 -9 -3 0 96002.3 3495.58 3 -9 3 0 89497.3 3633.92 3 -9 3 0 85400.0 3424.53 1 -9 -3 1 136704. 4223.65 2 -9 3 1 130157. 4622.89 1 -9 3 2 36087.8 2191.78 1 -9 -3 2 36181.9 2042.19 2 -9 -3 2 38848.3 2192.91 1 -9 -3 3 152856. 5309.24 2 -9 -3 4 72578.3 3639.77 2 -9 5 -2 110214. 4410.71 3 -9 5 -1 42327.4 2329.54 1 -9 5 -1 44873.7 2460.06 3 -9 5 0 45798.6 2512.02 3 -9 5 0 45761.9 2428.80 1 -9 -5 1 148130. 4692.32 1 -9 5 1 151980. 5195.61 3 -9 -5 1 149703. 4530.32 2 -9 5 1 143954. 5015.58 1 -9 -5 2 41361.6 2321.87 1 -9 -5 2 45904.2 2321.61 2 -9 -5 3 55563.4 2883.51 2 -9 -5 4 84336.6 3999.82 2 -9 -5 5 36726.0 2730.50 2 -9 7 -2 58294.8 3149.94 3 -9 7 -1 68948.9 3319.88 3 -9 7 0 66982.3 3226.70 3 -9 7 0 71204.2 3237.92 1 -9 -7 1 54817.2 2447.32 2 -9 7 1 55829.4 2888.40 3 -9 -7 1 58592.6 2539.61 1 -9 7 1 52177.8 2781.44 1 -9 -7 2 59069.2 2829.32 1 -9 -7 2 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2022.14 4 13 1 2 30559.0 2743.96 4 13 -1 2 31139.7 2744.17 4 13 3 -4 7442.40 1327.26 4 13 -3 -4 8291.97 1372.07 4 13 3 -3 59700.7 3748.64 4 13 -3 -3 71581.0 4042.03 4 13 3 -2 18243.0 1911.84 4 13 -3 -2 16951.0 1830.17 4 13 3 -1 13888.8 1667.28 4 13 -3 -1 13448.0 1619.19 4 13 3 0 102416. 4888.01 4 13 -3 0 96531.8 4727.79 4 13 3 1 24980.5 2362.34 4 13 -3 1 24741.4 2316.00 4 13 3 2 9392.37 1493.35 4 13 -3 2 9653.04 1497.42 4 13 5 -4 24106.9 2378.36 4 13 -5 -4 18344.6 2037.56 4 13 5 -3 24090.3 2277.83 4 13 -5 -3 24151.5 2253.55 4 13 5 -2 59959.7 3537.95 4 13 -5 -2 44945.8 3066.47 4 13 5 -1 16018.5 1764.74 4 13 -5 -1 14446.4 1663.73 4 13 5 0 20042.5 2032.37 4 13 -5 0 26116.3 2268.95 4 13 5 1 47878.9 3328.74 4 13 -5 1 49075.7 3325.88 4 13 5 2 15054.3 1869.75 4 13 -5 2 14734.3 1825.08 4 13 7 -4 24329.1 2436.78 4 13 -7 -4 26443.5 2393.77 4 13 7 -3 25516.4 2328.83 4 13 -7 -3 24191.7 2212.81 4 13 7 -2 32895.9 2599.05 4 13 -7 -2 33128.9 2544.81 4 13 7 -1 33411.0 2602.93 4 13 -7 -1 38122.8 2707.87 4 13 7 0 16526.1 1834.01 4 13 -7 0 16352.6 1776.73 4 13 7 1 19443.9 2075.19 4 13 -7 1 15494.5 1786.36 4 13 7 2 21059.4 2224.16 4 13 -7 2 24345.0 2329.14 4 13 9 -4 40493.8 3046.38 4 13 -9 -4 40449.7 2923.01 4 13 9 -3 20647.7 2058.65 4 13 -9 -3 17253.1 1810.90 4 13 9 -2 25913.6 2257.32 4 13 -9 -2 27449.4 2255.48 4 13 9 -1 55857.6 3411.37 4 13 -9 -1 58936.3 3392.99 4 13 9 0 24829.9 2233.60 4 13 -9 0 22338.8 2041.65 4 13 9 1 24018.4 2276.44 4 13 -9 1 19912.9 1991.72 4 13 9 2 28376.0 2604.36 4 13 -9 2 30706.2 2567.47 4 13 11 -3 5061.68 992.594 4 13 11 -2 23546.7 2105.31 4 13 11 -1 25113.0 2186.34 4 13 11 0 3354.60 785.612 4 13 11 1 31769.9 2594.53 4 14 0 -4 29835.2 2720.87 4 14 0 -3 60680.8 3830.53 4 14 0 -2 15237.3 1831.68 4 14 0 -1 29863.4 2574.68 4 14 0 0 33367.7 2764.80 4 14 0 1 12286.0 1729.62 4 14 2 -4 9815.13 1528.57 4 14 -2 -4 7319.52 1301.28 4 14 2 -3 32327.6 2759.36 4 14 -2 -3 25806.3 2436.46 4 14 2 -2 35844.3 2807.41 4 14 -2 -2 35540.4 2793.74 4 14 2 -1 19837.1 2075.70 4 14 -2 -1 17280.1 1942.92 4 14 2 0 28007.9 2521.77 4 14 -2 0 26807.1 2450.82 4 14 2 1 24810.6 2429.50 4 14 -2 1 24234.5 2401.93 4 14 4 -4 15998.8 1927.04 4 14 -4 -4 13965.1 1818.85 4 14 4 -3 4406.65 972.756 4 14 -4 -3 4844.69 1113.93 4 14 4 -2 47612.6 3296.43 4 14 -4 -2 54328.4 3464.49 4 14 4 -1 27006.3 2429.44 4 14 -4 -1 30335.1 2539.02 4 14 4 0 6268.66 1221.25 4 14 -4 0 5072.22 1093.99 4 14 4 1 53298.7 3599.47 4 14 -4 1 44816.2 3259.33 4 14 6 -3 19980.8 2102.28 4 14 -6 -3 15523.1 1851.43 4 14 6 -2 5461.95 1058.37 4 14 -6 -2 7751.06 1236.42 4 14 6 -1 45456.1 3185.40 4 14 -6 -1 46288.5 3167.83 4 14 6 0 15585.8 1843.70 4 14 -6 0 17705.6 1949.58 4 14 6 1 12221.3 1664.99 4 14 -6 1 12037.3 1593.93 4 14 8 -3 43001.9 3098.15 4 14 -8 -3 42088.4 2981.85 4 14 8 -2 29902.8 2499.85 4 14 -8 -2 25269.7 2265.47 4 14 8 -1 11814.5 1559.63 4 14 -8 -1 12582.7 1554.39 4 14 8 0 38944.3 2941.05 4 14 -8 0 38059.0 2836.54 4 14 8 1 23897.9 2342.01 4 14 -8 1 21427.8 2134.55 4 14 10 -3 27568.9 2441.13 4 14 10 -2 6850.45 1190.02 4 14 -10 -2 6034.09 1069.58 4 14 10 -1 16526.6 1842.98 4 14 -10 -1 18635.5 1859.47 4 14 10 0 27203.4 2410.67 4 14 -10 0 29310.7 2406.34 4 14 12 -2 20272.9 1993.66 4 14 12 -1 24848.6 2173.19 4 14 12 0 5183.22 976.973 4 15 -1 -3 21770.7 2239.04 4 15 1 -3 17218.7 2005.00 4 15 1 -2 31009.3 2677.51 4 15 -1 -2 28425.7 2588.65 4 15 1 -1 15959.5 1938.98 4 15 -1 -1 12165.5 1699.54 4 15 1 0 17899.2 2067.34 4 15 -1 0 19077.7 2124.37 4 15 3 -3 8735.82 1397.07 4 15 -3 -3 7608.91 1312.95 4 15 3 -2 10781.6 1566.25 4 15 -3 -2 12827.1 1688.80 4 15 3 -1 53048.1 3564.19 4 15 -3 -1 46616.7 3338.92 4 15 3 0 8133.15 1422.67 4 15 -3 0 8238.02 1375.43 4 15 5 -2 4053.52 1013.62 4 15 -5 -2 5335.24 1072.26 4 15 5 -1 21811.1 2265.54 4 15 -5 -1 22304.5 2243.99 4 15 5 0 48095.0 3432.11 4 15 -5 0 47854.2 3368.30 4 15 7 -2 28260.8 2506.59 4 15 -7 -2 21145.3 2140.05 4 15 7 -1 16935.9 1912.48 4 15 -7 -1 12789.7 1639.65 4 0 0 0 0.00 0.00 0 TITL NdCOB09-07-kT-V2 in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.119335 16.043040 3.597648 90.0000 101.3778 90.0000 ZERR 2.00 0.000171 0.000430 0.000105 0.0000 0.0023 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Nd UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 74962 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 Nd-X Nd -0.00024(2) 0.0000 0.00369(2) 0.00823(7) Uani 0.989(2) 2 d S T P . . Ca-Y Ca 0.35590(7) 0.11342(4) -0.32812(18) 0.00763(16) Uani 0.9949(11) 1 d . . P . . Ca-Z Ca -0.26799(8) -0.18145(4) 0.34227(19) 0.01029(12) Uani 1 1 d . . . . . Ca-X Ca -0.00024(2) 0.0000 0.00369(2) 0.00823(7) Uani 0.011(2) 2 d S T P . . Nd-Y Nd 0.35590(7) 0.11342(4) -0.32812(18) 0.00763(16) Uani 0.0051(11) 1 d . . P . . O1 O 0.1751(5) 0.0000 -0.4136(11) 0.0071(6) Uani 1 2 d S T P . . O2 O -0.2079(5) 0.0000 0.3951(13) 0.0140(8) Uani 1 2 d S T P . . O3 O -0.0948(3) -0.14534(16) -0.0835(7) 0.0109(4) Uani 1 1 d . . . . . O4 O 0.5306(3) 0.23078(16) -0.2756(8) 0.0133(4) Uani 1 1 d . . . . . O5 O 0.1997(3) 0.16990(17) -0.8868(7) 0.0128(4) Uani 1 1 d . . . . . O6 O -0.4669(3) -0.07452(15) 0.2494(7) 0.0110(4) Uani 1 1 d . . . . . B1 B -0.3822(5) 0.0000 0.2968(14) 0.0068(7) Uani 1 2 d S T P . . B2 B 0.5449(4) 0.3051(2) -0.0824(11) 0.0078(5) 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 Nd-X 0.00651(8) 0.01285(10) 0.00541(9) 0.000 0.00142(5) 0.000 Ca-Y 0.0075(2) 0.0082(3) 0.0073(3) 0.00006(18) 0.00161(18) -0.00040(17) Ca-Z 0.0096(2) 0.0136(3) 0.0082(3) -0.0009(2) 0.00296(19) -0.00089(19) Ca-X 0.00651(8) 0.01285(10) 0.00541(9) 0.000 0.00142(5) 0.000 Nd-Y 0.0075(2) 0.0082(3) 0.0073(3) 0.00006(18) 0.00161(18) -0.00040(17) O1 0.0071(13) 0.0086(14) 0.0057(14) 0.000 0.0018(10) 0.000 O2 0.0048(13) 0.027(2) 0.0095(17) 0.000 0.0011(11) 0.000 O3 0.0101(9) 0.0129(10) 0.0100(10) 0.0005(8) 0.0031(8) 0.0020(8) O4 0.0168(10) 0.0107(10) 0.0143(11) -0.0044(9) 0.0080(9) -0.0037(8) O5 0.0100(9) 0.0201(12) 0.0079(10) 0.0012(9) 0.0007(8) 0.0061(8) O6 0.0129(9) 0.0100(9) 0.0099(10) -0.0010(8) 0.0017(8) -0.0041(8) B1 0.0053(15) 0.0109(18) 0.0050(18) 0.000 0.0032(13) 0.000 B2 0.0081(11) 0.0088(13) 0.0071(13) 0.0001(10) 0.0029(10) -0.0015(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' Nd Nd -0.1943 3.0179 '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 Nd-X O1 104.38(15) . 1_556 O1 Nd-X O2 174.55(16) . . O1 Nd-X O2 81.07(15) 1_556 . O1 Nd-X O3 97.88(6) . . O1 Nd-X O3 103.83(6) 1_556 . O2 Nd-X O3 80.61(6) . . O1 Nd-X O3 97.88(6) . 2 O1 Nd-X O3 103.83(6) 1_556 2 O2 Nd-X O3 80.61(6) . 2 O3 Nd-X O3 143.46(11) . 2 O1 Nd-X O2 79.75(15) . 1_554 O1 Nd-X O2 175.87(15) 1_556 1_554 O2 Nd-X O2 94.80(13) . 1_554 O3 Nd-X O2 75.34(6) . 1_554 O3 Nd-X O2 75.34(6) 2 1_554 O1 Nd-X Ca-X 141.93(10) . 1_556 O1 Nd-X Ca-X 37.55(9) 1_556 1_556 O2 Nd-X Ca-X 43.52(10) . 1_556 O3 Nd-X Ca-X 93.78(6) . 1_556 O3 Nd-X Ca-X 93.78(6) 2 1_556 O2 Nd-X Ca-X 138.32(9) 1_554 1_556 O1 Nd-X Nd-X 141.93(10) . 1_556 O1 Nd-X Nd-X 37.55(9) 1_556 1_556 O2 Nd-X Nd-X 43.52(10) . 1_556 O3 Nd-X Nd-X 93.78(6) . 1_556 O3 Nd-X Nd-X 93.78(6) 2 1_556 O2 Nd-X Nd-X 138.32(9) 1_554 1_556 Ca-X Nd-X Nd-X 0.0 1_556 1_556 O1 Nd-X Nd-X 38.07(10) . 1_554 O1 Nd-X Nd-X 142.45(9) 1_556 1_554 O2 Nd-X Nd-X 136.48(10) . 1_554 O3 Nd-X Nd-X 86.22(6) . 1_554 O3 Nd-X Nd-X 86.22(6) 2 1_554 O2 Nd-X Nd-X 41.68(9) 1_554 1_554 Ca-X Nd-X Nd-X 180.0 1_556 1_554 Nd-X Nd-X Nd-X 180.0 1_556 1_554 O1 Nd-X Ca-X 38.07(10) . 1_554 O1 Nd-X Ca-X 142.45(9) 1_556 1_554 O2 Nd-X Ca-X 136.48(10) . 1_554 O3 Nd-X Ca-X 86.22(6) . 1_554 O3 Nd-X Ca-X 86.22(6) 2 1_554 O2 Nd-X Ca-X 41.68(9) 1_554 1_554 Ca-X Nd-X Ca-X 180.0 1_556 1_554 Nd-X Nd-X Ca-X 180.0 1_556 1_554 Nd-X Nd-X Ca-X 0.0 1_554 1_554 O1 Nd-X Ca-Y 34.42(5) . . O1 Nd-X Ca-Y 85.04(8) 1_556 . O2 Nd-X Ca-Y 148.19(4) . . O3 Nd-X Ca-Y 130.71(6) . . O3 Nd-X Ca-Y 75.14(5) 2 . O2 Nd-X Ca-Y 98.58(8) 1_554 . Ca-X Nd-X Ca-Y 117.642(10) 1_556 . Nd-X Nd-X Ca-Y 117.642(10) 1_556 . Nd-X Nd-X Ca-Y 62.357(10) 1_554 . Ca-X Nd-X Ca-Y 62.357(10) 1_554 . O1 Ca-Y O5 88.19(12) . . O1 Ca-Y O4 176.73(12) . . O5 Ca-Y O4 88.56(10) . . O1 Ca-Y O6 99.72(12) . 2_655 O5 Ca-Y O6 171.99(10) . 2_655 O4 Ca-Y O6 83.54(10) . 2_655 O1 Ca-Y O6 99.01(11) . 2_654 O5 Ca-Y O6 81.12(9) . 2_654 O4 Ca-Y O6 80.15(9) . 2_654 O6 Ca-Y O6 98.78(9) 2_655 2_654 O1 Ca-Y O5 88.90(11) . 1_556 O5 Ca-Y O5 98.92(9) . 1_556 O4 Ca-Y O5 91.93(9) . 1_556 O6 Ca-Y O5 80.06(8) 2_655 1_556 O6 Ca-Y O5 172.09(10) 2_654 1_556 O1 Ca-Y B2 80.79(10) . 4_455 O5 Ca-Y B2 75.49(9) . 4_455 O4 Ca-Y B2 98.72(9) . 4_455 O6 Ca-Y B2 104.32(9) 2_655 4_455 O6 Ca-Y B2 156.61(10) 2_654 4_455 O5 Ca-Y B2 24.63(9) 1_556 4_455 O1 Ca-Y B1 87.43(9) . 1_654 O5 Ca-Y B1 98.44(10) . 1_654 O4 Ca-Y B1 92.72(8) . 1_654 O6 Ca-Y B1 83.33(10) 2_655 1_654 O6 Ca-Y B1 21.20(8) 2_654 1_654 O5 Ca-Y B1 162.13(10) 1_556 1_654 B2 Ca-Y B1 166.84(10) 4_455 1_654 O1 Ca-Y Ca-Z 123.28(8) . 3_554 O5 Ca-Y Ca-Z 44.63(7) . 3_554 O4 Ca-Y Ca-Z 54.06(7) . 3_554 O6 Ca-Y Ca-Z 128.08(7) 2_655 3_554 O6 Ca-Y Ca-Z 101.31(6) 2_654 3_554 O5 Ca-Y Ca-Z 73.77(7) 1_556 3_554 B2 Ca-Y Ca-Z 61.19(7) 4_455 3_554 B1 Ca-Y Ca-Z 122.44(6) 1_654 3_554 O1 Ca-Y Ca-Y 89.56(10) . 1_554 O5 Ca-Y Ca-Y 41.15(6) . 1_554 O4 Ca-Y Ca-Y 87.78(7) . 1_554 O6 Ca-Y Ca-Y 139.32(6) 2_655 1_554 O6 Ca-Y Ca-Y 40.53(6) 2_654 1_554 O5 Ca-Y Ca-Y 140.07(6) 1_556 1_554 B2 Ca-Y Ca-Y 116.28(7) 4_455 1_554 B1 Ca-Y Ca-Y 57.41(8) 1_654 1_554 Ca-Z Ca-Y Ca-Y 73.964(14) 3_554 1_554 O1 Ca-Y Nd-Y 89.56(10) . 1_554 O5 Ca-Y Nd-Y 41.15(6) . 1_554 O4 Ca-Y Nd-Y 87.78(7) . 1_554 O6 Ca-Y Nd-Y 139.32(6) 2_655 1_554 O6 Ca-Y Nd-Y 40.53(6) 2_654 1_554 O5 Ca-Y Nd-Y 140.07(6) 1_556 1_554 B2 Ca-Y Nd-Y 116.28(7) 4_455 1_554 B1 Ca-Y Nd-Y 57.41(8) 1_654 1_554 Ca-Z Ca-Y Nd-Y 73.964(14) 3_554 1_554 Ca-Y Ca-Y Nd-Y 0.0 1_554 1_554 O1 Ca-Y Ca-Y 90.44(10) . 1_556 O5 Ca-Y Ca-Y 138.85(6) . 1_556 O4 Ca-Y Ca-Y 92.22(7) . 1_556 O6 Ca-Y Ca-Y 40.68(6) 2_655 1_556 O6 Ca-Y Ca-Y 139.47(6) 2_654 1_556 O5 Ca-Y Ca-Y 39.93(6) 1_556 1_556 B2 Ca-Y Ca-Y 63.72(7) 4_455 1_556 B1 Ca-Y Ca-Y 122.59(8) 1_654 1_556 Ca-Z Ca-Y Ca-Y 106.034(14) 3_554 1_556 Ca-Y Ca-Y Ca-Y 180.0 1_554 1_556 Nd-Y Ca-Y Ca-Y 180.0 1_554 1_556 O3 Ca-Z O6 102.91(9) 1_556 . O3 Ca-Z O3 100.52(10) 1_556 . O6 Ca-Z O3 102.23(9) . . O3 Ca-Z O4 86.33(9) 1_556 2_456 O6 Ca-Z O4 78.43(8) . 2_456 O3 Ca-Z O4 172.70(10) . 2_456 O3 Ca-Z O5 122.05(9) 1_556 3_446 O6 Ca-Z O5 128.63(9) . 3_446 O3 Ca-Z O5 93.28(9) . 3_446 O4 Ca-Z O5 80.85(9) 2_456 3_446 O3 Ca-Z O4 175.93(9) 1_556 2_455 O6 Ca-Z O4 78.55(9) . 2_455 O3 Ca-Z O4 82.78(8) . 2_455 O4 Ca-Z O4 90.27(9) 2_456 2_455 O5 Ca-Z O4 55.04(8) 3_446 2_455 O3 Ca-Z B2 146.79(11) 1_556 2_455 O6 Ca-Z B2 99.14(10) . 2_455 O3 Ca-Z B2 98.68(10) . 2_455 O4 Ca-Z B2 74.08(10) 2_456 2_455 O5 Ca-Z B2 29.64(9) 3_446 2_455 O4 Ca-Z B2 29.41(9) 2_455 2_455 O3 Ca-Z O4 53.11(8) 1_556 3_446 O6 Ca-Z O4 155.96(9) . 3_446 O3 Ca-Z O4 82.93(8) . 3_446 O4 Ca-Z O4 99.44(8) 2_456 3_446 O5 Ca-Z O4 73.70(8) 3_446 3_446 O4 Ca-Z O4 125.49(5) 2_455 3_446 B2 Ca-Z O4 103.28(9) 2_455 3_446 O3 Ca-Z B2 27.30(9) 1_556 3_446 O6 Ca-Z B2 129.01(10) . 3_446 O3 Ca-Z B2 86.10(9) . 3_446 O4 Ca-Z B2 99.17(10) 2_456 3_446 O5 Ca-Z B2 100.37(9) 3_446 3_446 O4 Ca-Z B2 152.06(9) 2_455 3_446 B2 Ca-Z B2 129.61(6) 2_455 3_446 O4 Ca-Z B2 27.12(9) 3_446 3_446 O3 Ca-Z O2 68.57(11) 1_556 . O6 Ca-Z O2 52.07(9) . . O3 Ca-Z O2 71.69(10) . . O4 Ca-Z O2 113.58(10) 2_456 . O5 Ca-Z O2 163.67(11) 3_446 . O4 Ca-Z O2 114.95(10) 2_455 . B2 Ca-Z O2 143.92(12) 2_455 . O4 Ca-Z O2 109.62(9) 3_446 . B2 Ca-Z O2 85.32(11) 3_446 . O3 Ca-Z B1 86.23(11) 1_556 . O6 Ca-Z B1 25.37(10) . . O3 Ca-Z B1 86.81(10) . . O4 Ca-Z B1 96.22(10) 2_456 . O5 Ca-Z B1 151.03(11) 3_446 . O4 Ca-Z B1 96.37(11) 2_455 . B2 Ca-Z B1 121.78(11) 2_455 . O4 Ca-Z B1 134.81(10) 3_446 . B2 Ca-Z B1 108.53(11) 3_446 . O2 Ca-Z B1 26.70(11) . . O3 Ca-Z B2 92.45(9) 1_556 3_445 O6 Ca-Z B2 124.72(9) . 3_445 O3 Ca-Z B2 22.54(9) . 3_445 O4 Ca-Z B2 156.27(9) 2_456 3_445 O5 Ca-Z B2 79.77(8) 3_446 3_445 O4 Ca-Z B2 89.77(9) 2_455 3_445 B2 Ca-Z B2 95.08(9) 2_455 3_445 O4 Ca-Z B2 61.90(8) 3_446 3_445 B2 Ca-Z B2 71.17(7) 3_446 3_445 O2 Ca-Z B2 87.75(10) . 3_445 B1 Ca-Z B2 107.36(10) . 3_445 Nd-X O1 Ca-X 104.4 . 1_554 Nd-X O1 Nd-X 104.38(15) . 1_554 Ca-X O1 Nd-X 0.0 1_554 1_554 Nd-X O1 Ca-Y 112.11(12) . . Ca-X O1 Ca-Y 112.59(12) 1_554 . Nd-X O1 Ca-Y 112.59(12) 1_554 . Nd-X O1 Nd-Y 112.11(12) . 2 Ca-X O1 Nd-Y 112.59(12) 1_554 2 Nd-X O1 Nd-Y 112.59(12) 1_554 2 Ca-Y O1 Nd-Y 103.3 . 2 Nd-X O1 Ca-Y 112.11(12) . 2 Ca-X O1 Ca-Y 112.59(12) 1_554 2 Nd-X O1 Ca-Y 112.59(12) 1_554 2 Ca-Y O1 Ca-Y 103.31(15) . 2 Nd-Y O1 Ca-Y 0.0 2 2 B1 O2 Nd-X 130.4(3) . . B1 O2 Ca-X 134.8(3) . 1_556 Nd-X O2 Ca-X 94.8 . 1_556 B1 O2 Nd-X 134.8(3) . 1_556 Nd-X O2 Nd-X 94.80(13) . 1_556 Ca-X O2 Nd-X 0.0 1_556 1_556 B1 O2 Ca-Z 80.59(8) . . Nd-X O2 Ca-Z 95.07(8) . . Ca-X O2 Ca-Z 97.55(9) 1_556 . Nd-X O2 Ca-Z 97.55(9) 1_556 . B1 O2 Ca-Z 80.59(8) . 2 Nd-X O2 Ca-Z 95.07(8) . 2 Ca-X O2 Ca-Z 97.55(9) 1_556 2 Nd-X O2 Ca-Z 97.55(9) 1_556 2 Ca-Z O2 Ca-Z 161.00(15) . 2 B2 O3 Ca-Z 102.1(2) 3_445 1_554 B2 O3 Ca-Z 116.9(2) 3_445 . Ca-Z O3 Ca-Z 100.52(10) 1_554 . B2 O3 Nd-X 108.0(2) 3_445 . Ca-Z O3 Nd-X 117.90(11) 1_554 . Ca-Z O3 Nd-X 111.32(10) . . B2 O4 Ca-Y 136.7(2) . . B2 O4 Ca-Z 124.18(19) . 2_654 Ca-Y O4 Ca-Z 98.90(9) . 2_654 B2 O4 Ca-Z 81.7(2) . 2_655 Ca-Y O4 Ca-Z 95.32(10) . 2_655 Ca-Z O4 Ca-Z 90.27(9) 2_654 2_655 B2 O4 Ca-Z 78.3(2) . 3_554 Ca-Y O4 Ca-Z 85.16(9) . 3_554 Ca-Z O4 Ca-Z 118.38(11) 2_654 3_554 Ca-Z O4 Ca-Z 151.00(10) 2_655 3_554 B2 O5 Ca-Y 147.1(2) 4_454 . B2 O5 Ca-Y 108.7(2) 4_454 1_554 Ca-Y O5 Ca-Y 98.92(9) . 1_554 B2 O5 Nd-Y 108.7(2) 4_454 1_554 Ca-Y O5 Nd-Y 98.9 . 1_554 Ca-Y O5 Nd-Y 0.00(2) 1_554 1_554 B2 O5 Ca-Z 85.25(19) 4_454 3_554 Ca-Y O5 Ca-Z 94.70(9) . 3_554 Ca-Y O5 Ca-Z 122.69(11) 1_554 3_554 Nd-Y O5 Ca-Z 122.69(11) 1_554 3_554 B1 O6 Ca-Z 107.9(2) . . B1 O6 Nd-Y 122.8(3) . 2_455 Ca-Z O6 Nd-Y 102.44(10) . 2_455 B1 O6 Ca-Y 122.8(3) . 2_455 Ca-Z O6 Ca-Y 102.44(10) . 2_455 Nd-Y O6 Ca-Y 0.0 2_455 2_455 B1 O6 Nd-Y 120.1(2) . 2_456 Ca-Z O6 Nd-Y 101.82(10) . 2_456 Nd-Y O6 Nd-Y 98.78(9) 2_455 2_456 Ca-Y O6 Nd-Y 98.78(9) 2_455 2_456 B1 O6 Ca-Y 120.1(2) . 2_456 Ca-Z O6 Ca-Y 101.82(10) . 2_456 Nd-Y O6 Ca-Y 98.8 2_455 2_456 Ca-Y O6 Ca-Y 98.78(9) 2_455 2_456 Nd-Y O6 Ca-Y 0.0 2_456 2_456 O6 B1 O6 121.1(4) 2 . O6 B1 O2 119.5(2) 2 . O6 B1 O2 119.5(2) . . O6 B1 Ca-Z 167.8(3) 2 . O6 B1 Ca-Z 46.78(14) . . O2 B1 Ca-Z 72.70(8) . . O6 B1 Ca-Z 46.78(14) 2 2 O6 B1 Ca-Z 167.8(3) . 2 O2 B1 Ca-Z 72.70(8) . 2 Ca-Z B1 Ca-Z 145.31(16) . 2 O6 B1 Ca-Y 100.6(2) 2 2_456 O6 B1 Ca-Y 38.68(17) . 2_456 O2 B1 Ca-Y 127.2(2) . 2_456 Ca-Z B1 Ca-Y 70.35(4) . 2_456 Ca-Z B1 Ca-Y 136.17(12) 2 2_456 O6 B1 Ca-Y 38.68(17) 2 1_456 O6 B1 Ca-Y 100.6(2) . 1_456 O2 B1 Ca-Y 127.2(2) . 1_456 Ca-Z B1 Ca-Y 136.17(12) . 1_456 Ca-Z B1 Ca-Y 70.35(4) 2 1_456 Ca-Y B1 Ca-Y 67.29(8) 2_456 1_456 O5 B2 O4 119.3(3) 4_556 . O5 B2 O3 120.0(3) 4_556 3 O4 B2 O3 120.6(3) . 3 O5 B2 Ca-Z 65.11(18) 4_556 2_655 O4 B2 Ca-Z 68.85(19) . 2_655 O3 B2 Ca-Z 140.6(2) 3 2_655 O5 B2 Ca-Z 155.8(2) 4_556 3_554 O4 B2 Ca-Z 74.5(2) . 3_554 O3 B2 Ca-Z 50.56(17) 3 3_554 Ca-Z B2 Ca-Z 137.91(13) 2_655 3_554 O5 B2 Ca-Y 46.64(15) 4_556 4 O4 B2 Ca-Y 102.27(19) . 4 O3 B2 Ca-Y 117.8(2) 3 4 Ca-Z B2 Ca-Y 94.01(10) 2_655 4 Ca-Z B2 Ca-Y 113.79(12) 3_554 4 O5 B2 Nd-Y 46.64(15) 4_556 4 O4 B2 Nd-Y 102.27(19) . 4 O3 B2 Nd-Y 117.8(2) 3 4 Ca-Z B2 Nd-Y 94.01(10) 2_655 4 Ca-Z B2 Nd-Y 113.79(12) 3_554 4 Ca-Y B2 Nd-Y 0.00(3) 4 4 O5 B2 Ca-X 76.95(19) 4_556 3 O4 B2 Ca-X 154.9(3) . 3 O3 B2 Ca-X 47.44(16) 3 3 Ca-Z B2 Ca-X 135.59(14) 2_655 3 Ca-Z B2 Ca-X 84.06(9) 3_554 3 Ca-Y B2 Ca-X 74.36(8) 4 3 Nd-Y B2 Ca-X 74.36(8) 4 3 O5 B2 Ca-Z 117.7(2) 4_556 3 O4 B2 Ca-Z 107.60(19) . 3 O3 B2 Ca-Z 40.54(14) 3 3 Ca-Z B2 Ca-Z 100.63(10) 2_655 3 Ca-Z B2 Ca-Z 71.17(7) 3_554 3 Ca-Y B2 Ca-Z 149.81(13) 4 3 Nd-Y B2 Ca-Z 149.81(13) 4 3 Ca-X B2 Ca-Z 76.73(8) 3 3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Nd-X O1 2.264(4) . Nd-X O1 2.290(4) 1_556 Nd-X O2 2.401(4) . Nd-X O3 2.455(3) . Nd-X O3 2.456(3) 2 Nd-X O2 2.486(4) 1_554 Nd-X Ca-X 3.59764(11) 1_556 Nd-X Nd-X 3.59764(11) 1_556 Nd-X Nd-X 3.59766(11) 1_554 Nd-X Ca-X 3.59766(11) 1_554 Nd-X Ca-Y 3.8025(6) . Ca-Y O1 2.320(2) . Ca-Y O5 2.337(3) . Ca-Y O4 2.343(3) . Ca-Y O6 2.366(3) 2_655 Ca-Y O6 2.373(2) 2_654 Ca-Y O5 2.396(2) 1_556 Ca-Y B2 3.122(3) 4_455 Ca-Y B1 3.284(4) 1_654 Ca-Y Ca-Z 3.5745(9) 3_554 Ca-Y Ca-Y 3.59764(10) 1_554 Ca-Y Nd-Y 3.59764(10) 1_554 Ca-Y Ca-Y 3.59765(10) 1_556 Ca-Z O3 2.331(3) 1_556 Ca-Z O6 2.335(3) . Ca-Z O3 2.347(2) . Ca-Z O4 2.465(3) 2_456 Ca-Z O5 2.520(3) 3_446 Ca-Z O4 2.609(3) 2_455 Ca-Z B2 2.768(4) 2_455 Ca-Z O4 2.905(3) 3_446 Ca-Z B2 2.951(4) 3_446 Ca-Z O2 2.9516(9) . Ca-Z B1 3.0498(15) . Ca-Z B2 3.220(3) 3_445 O1 Ca-X 2.290(4) 1_554 O1 Nd-X 2.290(4) 1_554 O1 Nd-Y 2.320(2) 2 O1 Ca-Y 2.320(2) 2 O2 B1 1.389(6) . O2 Ca-X 2.486(4) 1_556 O2 Nd-X 2.486(4) 1_556 O2 Ca-Z 2.9516(9) 2 O3 B2 1.384(4) 3_445 O3 Ca-Z 2.331(3) 1_554 O4 B2 1.374(4) . O4 Ca-Z 2.465(3) 2_654 O4 Ca-Z 2.609(3) 2_655 O4 Ca-Z 2.905(3) 3_554 O5 B2 1.374(4) 4_454 O5 Ca-Y 2.396(2) 1_554 O5 Nd-Y 2.396(2) 1_554 O5 Ca-Z 2.520(3) 3_554 O6 B1 1.373(3) . O6 Nd-Y 2.366(3) 2_455 O6 Ca-Y 2.366(3) 2_455 O6 Nd-Y 2.373(2) 2_456 O6 Ca-Y 2.373(2) 2_456 B1 O6 1.373(3) 2 B1 Ca-Z 3.0498(15) 2 B1 Ca-Y 3.284(4) 2_456 B1 Ca-Y 3.284(4) 1_456 B2 O5 1.374(4) 4_556 B2 O3 1.384(4) 3 B2 Ca-Z 2.768(4) 2_655 B2 Ca-Z 2.951(4) 3_554 B2 Ca-Y 3.122(3) 4 B2 Nd-Y 3.122(3) 4 B2 Ca-X 3.170(4) 3 B2 Ca-Z 3.220(3) 3