#------------------------------------------------------------------------------ #$Date: 2017-01-14 23:25:21 +0000 (Sat, 14 Jan 2017) $ #$Revision: 190526 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104965.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104965 loop_ _publ_author_name 'Sakakura, Terutoshi' 'Tanaka, Kiyoaki' 'Takenaka, Yasuyuki' 'Matsuishi, Satoru' 'Hosono, Hideo' 'Kishimoto, Shunji' _publ_section_title ; Determination of the local structure of a cage with an oxygen ion in Ca~12~Al~14~O~33~ ; _journal_coeditor_code OG5045 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 193 _journal_page_last 204 _journal_paper_doi 10.1107/S0108768111005179 _journal_volume 67 _journal_year 2011 _chemical_formula_moiety 'Al14 Ca12 O33' _chemical_formula_sum 'Al14 Ca12 O33' _chemical_formula_weight 1386.66 _chemical_name_common mayenite _chemical_name_systematic ? _space_group_IT_number 220 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall 'I -4bd 2c 3' _symmetry_space_group_name_H-M 'I -4 3 d' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.989(3) _cell_length_b 11.989(3) _cell_length_c 11.989(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 298 _cell_measurement_theta_max 36.09 _cell_measurement_theta_min 34.72 _cell_volume 1723.3(7) _computing_cell_refinement ; RSLC-3 UNICS system (Sakurai, T. & Kobayashi, K. (1979), Rep. Inst. Phys. Chem. Res. 55, 69-77) ; _computing_data_collection ; BL14A diffractometer control software (Satow. Y. and Iitaka. Y., (1989). Sci. Instrum. 60, 2390-2393; Vaalsta, T. P. & Hester, J. R. (1997). DIFF14A Software. Photon Factory, Tsukuba, Japan. ) ; _computing_data_reduction ; sortref (Sakakura, T. (2008): private communication.) ; _computing_molecular_graphics ; gluplot (Sakakura, T. (2008): private communication.) ; _computing_structure_refinement ; MOLLY (Hansen, N. K. and Coppens. P. (1978) Acta Cryst. A34, 909-921.) ; _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device_type 'Tsukuba BL14A four-circle diffractometer' _diffrn_measurement_method 'integrated intensities data from \w/2\q scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.67954 _diffrn_reflns_av_R_equivalents 0.0117 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 10790 _diffrn_reflns_theta_full 68.4 _diffrn_reflns_theta_max 68.4 _diffrn_reflns_theta_min 3.98 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_number 9 _exptl_absorpt_coefficient_mu 1.986 _exptl_absorpt_correction_T_max 0.9092 _exptl_absorpt_correction_T_min 0.9080 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; Transmission coefficient for spheres tabulated in International Table II(1972) Table 5.3.6B was interpolated with Lagrangian method ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.672 _exptl_crystal_description sphere _exptl_crystal_F_000 1372 _exptl_crystal_size_max 0.068 _exptl_crystal_size_mid 0.068 _exptl_crystal_size_min 0.068 _exptl_crystal_size_rad 0.034 _refine_diff_density_max 0.34 _refine_diff_density_min -0.39 _refine_ls_extinction_coef 0.00006(4) _refine_ls_extinction_method 'B-C type 2 isotropic' _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 66 _refine_ls_number_reflns 3020 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0161 _refine_ls_shift/su_max 0.0495 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo)+(0.016P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0240 _reflns_number_gt 3020 _reflns_number_total 3077 _reflns_threshold_expression F>3.0\s(F) _cod_data_source_file og5045.cif _cod_data_source_block I _cod_original_cell_volume 1723.2(7) _cod_database_code 2104965 _cod_database_fobs_code 2104965 _cod_depositor_comments ; Adding proper _atom_site_type_symbol data item values instead of the placeholder ones ('?'). Antanas Vaitkus, 2017-01-15 ; loop_ _symmetry_equiv_pos_as_xyz ' x, y, z' ' 1/2-x, -y, 1/2+z' ' -x, 1/2+y, 1/2-z' ' 1/2+x, 1/2-y, -z' ' z, x, y' ' 1/2+z, 1/2-x, -y' ' 1/2-z, -x, 1/2+y' ' -z, 1/2+x, 1/2-y' ' y, z, x' ' -y, 1/2+z, 1/2-x' ' 1/2+y, 1/2-z, -x' ' 1/2-y, -z, 1/2+x' ' 1/4+y, 1/4+x, 1/4+z' ' 1/4-y, 3/4-x, 3/4+z' ' 3/4+y, 1/4-x, 3/4-z' ' 3/4-y, 3/4+x, 1/4-z' ' 1/4+x, 1/4+z, 1/4+y' ' 3/4-x, 3/4+z, 1/4-y' ' 1/4-x, 3/4-z, 3/4+y' ' 3/4+x, 1/4-z, 3/4-y' ' 1/4+z, 1/4+y, 1/4+x' ' 3/4+z, 1/4-y, 3/4-x' ' 3/4-z, 3/4+y, 1/4-x' ' 1/4-z, 3/4-y, 3/4+x' ' 1/2+x, 1/2+y, 1/2+z' ' -x, 1/2-y, z' ' 1/2-x, y, -z' ' x, -y, 1/2-z' ' 1/2+z, 1/2+x, 1/2+y' ' z, -x, 1/2-y' ' -z, 1/2-x, y' ' 1/2-z, x, -y' ' 1/2+y, 1/2+z, 1/2+x' ' 1/2-y, z, -x' ' y, -z, 1/2-x' ' -y, 1/2-z, x' ' 3/4+y, 3/4+x, 3/4+z' ' 3/4-y, 1/4-x, 1/4+z' ' 1/4+y, 3/4-x, 1/4-z' ' 1/4-y, 1/4+x, 3/4-z' ' 3/4+x, 3/4+z, 3/4+y' ' 1/4-x, 1/4+z, 3/4-y' ' 3/4-x, 1/4-z, 1/4+y' ' 1/4+x, 3/4-z, 1/4-y' ' 3/4+z, 3/4+y, 3/4+x' ' 1/4+z, 3/4-y, 1/4-x' ' 1/4-z, 1/4+y, 3/4-x' ' 3/4-z, 1/4-y, 1/4+x' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca1 0.139339(15) 0 0.25 0.00869(3) Uani ? ? ? 0.75 ? ? Al Al1 0.268614(9) 0.268614(9) 0.268614(9) 0.00633(3) Uani ? ? ? 0.875 ? ? Al Al2 0.25 0.125 0.5 0.00679(3) Uani ? ? ? 1.0 ? ? O O1 0.15052(4) 0.03605(3) 0.44234(3) 0.01155(7) Uani ? ? ? 0.916666 ? ? O O2 0.18510(4) 0.18510(4) 0.18510(4) 0.01011(7) Uani ? ? ? 0.875 ? ? O O3 0.3559(6) 0.0614(7) 0.2506(7) 0.0163(8) Uiso ? ? ? 0.041667 ? ? Ca Ca1a 0.16936(16) 0.00673(17) 0.2504(2) 0.00987(16) Uiso ? ? ? 0.041667 ? ? Ca Ca1b 0.20692(12) 0 0.25 0.0128(2) Uani ? ? ? 0.083334 ? ? Ca Ca1c 0.13537(17) 0.0043(3) 0.2354(2) 0.00930(3) Uani ? ? ? 0.041667 ? ? Al Al1a 0.3041(2) 0.1984(2) 0.2619(2) 0.0096(3) Uiso ? ? ? 0.041667 ? ? O O1a 0.1302(3) 0.0603(3) 0.4329(3) 0.0039(3) Uiso ? ? ? 0.041667 ? ? O O1b 0.1718(6) 0.0312(5) 0.4352(5) 0.0079(6) Uiso ? ? ? 0.041667 ? ? O O2a 0.1996(6) 0.1750(8) 0.1893(7) 0.00663(7) Uani ? ? ? 0.041667 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.00936(4) 0.00981(4) 0.00691(4) 0 0 0.00090(4) Al1 0.00633(4) 0.00633(4) 0.00633(4) -0.000145(19) -0.000145(19) -0.000145(19) Al2 0.00774(5) 0.00488(5) 0.00774(5) 0 0 0 O1 0.01081(8) 0.01258(9) 0.01128(7) -0.00569(8) 0.00251(7) -0.00328(6) O2 0.01011(8) 0.01011(8) 0.01011(8) -0.00174(6) -0.00174(6) -0.00174(6) Ca1b 0.0176(4) 0.0113(3) 0.0094(2) 0 0 0.0000(2) Ca1c 0.00936(4) 0.00981(4) 0.00691(4) 0 0 0.00090(4) Al2a 0.00774(5) 0.00488(5) 0.00774(5) 0 0 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca ? 0.24708 0.28196 'calculated from STO wave function (Clementi, E. and Roetti, C.)' Al ? 0.07122 0.04634 'calculated from STO wave function (Clementi, E. and Roetti, C.)' O ? 0.01350 0.00547 'calculated from STO wave function (Clementi, E. and Roetti, C.)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -8 8 8 8 -8 8 8 8 -8 16 16 0 16 0 16 0 16 16 28 0 0 0 28 0 0 0 28 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Al1 O1 30_555 43_555 33_545 101.039(19) y O1 Al1 O1 30_555 43_555 27_556 101.039(19) y O1 Al1 O2 30_555 43_555 43_555 116.97(2) y O1 Al1 O3 30_555 43_555 43_555 68.26(18) y O1 Al1 O1 33_545 43_555 27_556 101.039(19) y O1 Al1 O2 33_545 43_555 43_555 116.97(2) y O1 Al1 O3 33_545 43_555 43_555 169.27(18) y O1 Al1 O2 27_556 43_555 43_555 116.97(2) y O1 Al1 O3 27_556 43_555 43_555 82.41(18) y O2 Al1 O3 43_555 43_555 43_555 69.34(18) y O1 Al1a O3 27_556 43_555 43_555 114.7(3) y O1 Al1a O1a 27_556 43_555 30_555 107.0(2) y O1 Al1a O1b 27_556 43_555 33_545 68.72(16) y O1 Al1a O2a 27_556 43_555 43_555 117.5(3) y O3 Al1a O1a 43_555 43_555 30_555 88.2(3) y O3 Al1a O1b 43_555 43_555 33_545 171.9(3) y O3 Al1a O2a 43_555 43_555 43_555 94.2(4) y O1a Al1a O1b 30_555 43_555 33_545 83.7(2) y O1a Al1a O2a 30_555 43_555 43_555 129.2(4) y O1b Al1a O2a 33_545 43_555 43_555 90.3(3) y O1 Al2 O1 43_555 30_555 17_545 104.553(17) n O1 Al2 O1 43_555 30_555 8_645 111.985(17) n O1 Al2 O1a 43_555 30_555 30_555 104.51(12) n O1 Al2 O1 17_545 30_555 8_645 111.985(17) n O1 Al2 O1a 17_545 30_555 30_555 105.73(12) n O1 Al2 O1a 8_645 30_555 30_555 117.04(12) n O1 Al2 O1 30_555 30_555 43_555 111.985(17) n O1 Al2 O1 30_555 30_555 17_545 111.985(17) n O1 Al2 O1 30_555 30_555 8_645 104.553(17) n O1 Al2 O1 43_555 30_555 17_545 104.553(17) n O1 Al2 O1 43_555 30_555 8_645 111.985(17) n O1 Al2 O1 17_545 30_555 8_645 111.985(17) n O1 Ca1 O1 1_555 1_555 28_555 173.462(14) n O1 Ca1 O1 1_555 1_555 10_545 68.456(11) n O1 Ca1 O1 1_555 1_555 36_555 117.555(12) n O1 Ca1 O2 1_555 1_555 1_555 97.711(12) n O1 Ca1 O2 1_555 1_555 30_555 80.788(12) n O1 Ca1 O3 1_555 1_555 43_555 73.44(14) n O1 Ca1 O1 28_555 1_555 10_545 117.555(12) n O1 Ca1 O1 28_555 1_555 36_555 68.456(11) n O1 Ca1 O2 28_555 1_555 1_555 80.788(12) n O1 Ca1 O2 28_555 1_555 30_555 97.711(12) n O1 Ca1 O3 28_555 1_555 43_555 100.03(14) n O1 Ca1 O1 10_545 1_555 36_555 66.496(12) n O1 Ca1 O2 10_545 1_555 1_555 126.549(14) n O1 Ca1 O2 10_545 1_555 30_555 77.556(13) n O1 Ca1 O3 10_545 1_555 43_555 134.52(14) n O1 Ca1 O2 36_555 1_555 1_555 77.556(13) n O1 Ca1 O2 36_555 1_555 30_555 126.549(14) n O1 Ca1 O3 36_555 1_555 43_555 157.65(14) n O2 Ca1 O2 1_555 1_555 30_555 153.735(16) n O2 Ca1 O3 1_555 1_555 43_555 81.77(14) n O2 Ca1 O3 30_555 1_555 43_555 72.62(14) n O1 Ca1 O1 30_555 12_555 33_545 68.456(11) n O1 Ca1 O1 30_555 12_555 12_555 117.555(12) n O1 Ca1 O1 30_555 12_555 8_645 66.496(12) n O1 Ca1 O2 30_555 12_555 33_545 126.548(14) n O1 Ca1 O2 30_555 12_555 2_555 77.556(13) n O1 Ca1 O1 33_545 12_555 12_555 173.462(14) n O1 Ca1 O1 33_545 12_555 8_645 117.555(12) n O1 Ca1 O2 33_545 12_555 33_545 97.711(12) n O1 Ca1 O2 33_545 12_555 2_555 80.788(12) n O1 Ca1 O1 12_555 12_555 8_645 68.456(11) n O1 Ca1 O2 12_555 12_555 33_545 80.788(12) n O1 Ca1 O2 12_555 12_555 2_555 97.711(12) n O1 Ca1 O2 8_645 12_555 33_545 77.556(13) n O1 Ca1 O2 8_645 12_555 2_555 126.549(14) n O2 Ca1 O2 33_545 12_555 2_555 153.735(16) n O1 Ca1 O1 43_555 43_555 15_555 117.555(12) n O1 Ca1 O1 43_555 43_555 18_545 173.462(14) n O1 Ca1 O1 43_555 43_555 37_544 68.456(11) n O1 Ca1 O2 43_555 43_555 43_555 97.711(12) n O1 Ca1 O2 43_555 43_555 23_545 80.788(12) n O1 Ca1 O3 43_555 43_555 43_555 83.81(16) n O1 Ca1 O1 15_555 43_555 18_545 68.456(11) n O1 Ca1 O1 15_555 43_555 37_544 66.496(12) n O1 Ca1 O2 15_555 43_555 43_555 77.556(13) n O1 Ca1 O2 15_555 43_555 23_545 126.548(14) n O1 Ca1 O3 15_555 43_555 43_555 136.96(16) n O1 Ca1 O1 18_545 43_555 37_544 117.555(12) n O1 Ca1 O2 18_545 43_555 43_555 80.788(12) n O1 Ca1 O2 18_545 43_555 23_545 97.711(12) n O1 Ca1 O3 18_545 43_555 43_555 89.89(16) n O1 Ca1 O2 37_544 43_555 43_555 126.549(14) n O1 Ca1 O2 37_544 43_555 23_545 77.556(13) n O1 Ca1 O3 37_544 43_555 43_555 151.43(16) n O2 Ca1 O2 43_555 43_555 23_545 153.735(16) n O2 Ca1 O3 43_555 43_555 43_555 62.07(16) n O2 Ca1 O3 23_545 43_555 43_555 91.79(16) n O1 Ca1a O1 43_555 43_555 15_555 107.60(8) n O1 Ca1a O1 43_555 43_555 18_545 168.36(10) n O1 Ca1a O1 43_555 43_555 37_544 62.98(6) n O1 Ca1a O2 43_555 43_555 23_545 80.61(8) n O1 Ca1a O2a 43_555 43_555 43_555 102.0(3) n O1 Ca1a O3 43_555 43_555 43_555 92.8(2) n O1 Ca1a O1 15_555 43_555 18_545 63.18(6) n O1 Ca1a O1 15_555 43_555 37_544 58.45(4) n O1 Ca1a O2 15_555 43_555 23_545 114.17(8) n O1 Ca1a O2a 15_555 43_555 43_555 78.5(3) n O1 Ca1a O3 15_555 43_555 43_555 141.4(2) n O1 Ca1a O1 18_545 43_555 37_544 105.39(8) n O1 Ca1a O2 18_545 43_555 23_545 96.45(8) n O1 Ca1a O2a 18_545 43_555 43_555 83.6(3) n O1 Ca1a O3 18_545 43_555 43_555 98.8(2) n O1 Ca1a O2 37_544 43_555 23_545 71.19(6) n O1 Ca1a O2a 37_544 43_555 43_555 122.5(3) n O1 Ca1a O3 37_544 43_555 43_555 155.2(2) n O2 Ca1a O2a 23_545 43_555 43_555 165.9(3) n O2 Ca1a O3 23_545 43_555 43_555 101.0(2) n O2a Ca1a O3 43_555 43_555 43_555 65.2(3) n O1 Ca1b O1 1_555 1_555 28_555 147.84(7) n O1 Ca1b O1 1_555 1_555 10_545 55.81(2) n O1 Ca1b O1 1_555 1_555 36_555 93.51(4) n O1 Ca1b O2 1_555 1_555 1_555 96.54(2) n O1 Ca1b O2 1_555 1_555 30_555 79.913(17) n O1 Ca1b O3 1_555 1_555 43_555 88.24(18) n O1 Ca1b O1 28_555 1_555 10_545 93.51(4) n O1 Ca1b O1 28_555 1_555 36_555 55.81(2) n O1 Ca1b O2 28_555 1_555 1_555 79.913(17) n O1 Ca1b O2 28_555 1_555 30_555 96.54(2) n O1 Ca1b O3 28_555 1_555 43_555 123.85(19) n O1 Ca1b O1 10_545 1_555 36_555 50.65(2) n O1 Ca1b O2 10_545 1_555 1_555 102.88(5) n O1 Ca1b O2 10_545 1_555 30_555 64.99(3) n O1 Ca1b O3 10_545 1_555 43_555 137.97(18) n O1 Ca1b O2 36_555 1_555 1_555 64.99(3) n O1 Ca1b O2 36_555 1_555 30_555 102.88(5) n O1 Ca1b O3 36_555 1_555 43_555 167.14(19) n O2 Ca1b O2 1_555 1_555 30_555 167.31(7) n O2 Ca1b O3 1_555 1_555 43_555 102.16(19) n O2 Ca1b O3 30_555 1_555 43_555 89.97(18) n O1 Ca1c O1 12_555 12_555 8_645 65.04(6) n O1 Ca1c O2 12_555 12_555 33_545 75.39(8) n O1 Ca1c O2 12_555 12_555 2_555 95.49(11) n O1 Ca1c O1a 12_555 12_555 30_555 117.97(12) n O1 Ca1c O1b 12_555 12_555 33_545 163.8(2) n O1 Ca1c O2 8_645 12_555 33_545 74.33(9) n O1 Ca1c O2 8_645 12_555 2_555 127.57(12) n O1 Ca1c O1a 8_645 12_555 30_555 69.18(9) n O1 Ca1c O1b 8_645 12_555 33_545 127.9(2) n O2 Ca1c O2 33_545 12_555 2_555 150.66(10) n O2 Ca1c O1a 33_545 12_555 30_555 127.95(14) n O2 Ca1c O1b 33_545 12_555 33_545 97.7(2) n O2 Ca1c O1a 2_555 12_555 30_555 81.11(12) n O2 Ca1c O1b 2_555 12_555 33_545 83.41(19) n O1a Ca1c O1b 30_555 12_555 33_545 78.0(2) n Ca1 O1 Ca1 12_555 30_555 7_555 98.221(13) n Ca1 O1 Al1 12_555 30_555 43_555 92.368(14) n Ca1 O1 Al2 12_555 30_555 30_555 94.475(16) n Ca1 O1 Al1 7_555 30_555 43_555 98.052(16) n Ca1 O1 Al2 7_555 30_555 30_555 122.736(17) n Al1 O1 Al2 43_555 30_555 30_555 136.984(19) n Ca1 O1 Ca1 2_555 33_545 12_555 98.221(13) n Ca1 O1 Al1 2_555 33_545 43_555 92.368(14) n Ca1 O1 Al2 2_555 33_545 33_545 94.475(16) n Ca1 O1 Al1 12_555 33_545 43_555 98.052(16) n Ca1 O1 Al2 12_555 33_545 33_545 122.736(17) n Al1 O1 Al2 43_555 33_545 33_545 136.985(19) n Ca1 O1a Al2 7_555 30_555 30_555 121.03(18) n Ca1 O1a Ca1c 7_555 30_555 12_555 88.38(13) n Ca1 O1a Al1a 7_555 30_555 43_555 97.4(2) n Al2 O1a Ca1c 30_555 30_555 12_555 83.19(15) n Al2 O1a Al1a 30_555 30_555 43_555 139.9(3) n Ca1c O1a Al1a 12_555 30_555 43_555 111.1(2) n Ca1 O1b Al2 2_555 33_545 33_545 101.9(3) n Ca1 O1b Ca1c 2_555 33_545 12_555 102.8(2) n Ca1 O1b Al1a 2_555 33_545 43_555 89.4(2) n Al2 O1b Ca1c 33_545 33_545 12_555 134.5(4) n Al2 O1b Al1a 33_545 33_545 43_555 130.6(3) n Ca1c O1b Al1a 12_555 33_545 43_555 87.2(2) n Ca1 O2 Ca1 43_555 43_555 21_555 99.237(15) n Ca1 O2 Ca1 43_555 43_555 15_555 99.237(15) n Ca1 O2 Al1 43_555 43_555 43_555 118.41(2) n Ca1 O2 Ca1 21_555 43_555 15_555 99.237(15) n Ca1 O2 Al1 21_555 43_555 43_555 118.41(2) n Ca1 O2 Al1 15_555 43_555 43_555 118.41(2) n Ca1 O2a Ca1 21_555 43_555 15_555 94.3(3) n Ca1 O2a Ca1a 21_555 43_555 43_555 101.3(4) n Ca1 O2a Al1a 21_555 43_555 43_555 111.2(4) n Ca1 O2a Ca1a 15_555 43_555 43_555 104.0(3) n Ca1 O2a Al1a 15_555 43_555 43_555 143.3(5) n Ca1a O2a Al1a 43_555 43_555 43_555 96.5(4) n Ca1a O3 Ca1b 43_555 43_555 1_555 145.5(4) y Ca1a O3 Al1a 43_555 43_555 43_555 85.6(3) y Ca1b O3 Al1a 1_555 43_555 43_555 128.8(4) y Ca1 O3 Ca1 1_555 43_555 43_555 150.6(3) y Ca1 O3 Al1 1_555 43_555 43_555 126.3(3) y Ca1 O3 Al1 43_555 43_555 43_555 83.0(2) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Al1 O1 43_555 30_555 1.7746(4) y Al1 O1 43_555 33_545 1.7746(4) y Al1 O1 43_555 27_556 1.7746(4) y Al1 O1a 43_555 30_555 1.739(4) n Al1 O1b 43_555 33_545 2.009(7) n Al1 O2 43_555 43_555 1.7342(4) y Al1 O2a 43_555 43_555 1.688(9) n Al1 O3 43_555 43_555 2.704(8) n Al1a O1 43_555 30_555 1.673(3) n Al1a O1 43_555 33_545 2.709(3) n Al1a O1 43_555 27_556 1.839(3) y Al1a O1a 43_555 30_555 1.431(5) y Al1a O1b 43_555 33_545 2.936(7) n Al1a O2 43_555 43_555 1.705(3) n Al1a O2a 43_555 43_555 1.551(8) y Al1a O3 43_555 43_555 1.762(9) y Al2 O1 1_555 27_556 1.7428(4) n Al2 O1 30_555 30_555 1.7428(4) n Al2 O1 30_555 17_545 1.7428(4) n Al2 O1 30_555 8_645 1.7428(4) n Al2 O1 30_555 43_555 1.7428(4) n Al2 O1a 30_555 30_555 1.820(4) n Al2 O1 33_545 33_545 1.7428(4) n Al2 O1b 33_545 33_545 1.657(6) n Ca1 O1 1_555 1_555 2.3500(3) n Ca1 O1 1_555 28_555 2.3500(3) n Ca1 O1 1_555 10_545 2.5143(4) n Ca1 O1 1_555 36_555 2.5143(4) n Ca1 O2 1_555 1_555 2.4148(4) n Ca1 O2 1_555 30_555 2.4148(4) n Ca1 O3 1_555 43_555 3.141(7) y Ca1 O1 12_555 30_555 2.5143(4) n Ca1 O1 12_555 12_555 2.3500(3) n Ca1 O1 12_555 8_645 2.5143(4) n Ca1 O1 12_555 33_545 2.3500(3) n Ca1 O1a 12_555 30_555 2.905(4) n Ca1 O1b 12_555 33_545 2.285(6) n Ca1 O2 12_555 33_545 2.4148(4) n Ca1 O2 12_555 2_555 2.4148(4) n Ca1 O1 7_555 30_555 2.3500(3) n Ca1 O1 7_555 27_556 2.5143(4) n Ca1 O1a 7_555 30_555 2.311(3) n Ca1 O1 43_555 18_545 2.3500(3) n Ca1 O1 43_555 37_544 2.5143(4) n Ca1 O1 43_555 43_555 2.3500(3) n Ca1 O1 43_555 15_555 2.5143(4) n Ca1 O2 43_555 23_545 2.4148(4) n Ca1 O2 43_555 43_555 2.4148(4) n Ca1 O2a 43_555 43_555 2.335(9) n Ca1 O3 43_555 43_555 2.699(7) y Ca1 O2 21_555 43_555 2.4148(4) n Ca1 O2a 21_555 43_555 2.387(8) n Ca1 O1 2_555 33_545 2.5143(4) n Ca1 O1 2_555 27_556 2.3500(3) n Ca1 O1b 2_555 33_545 2.380(6) n Ca1 O2 15_555 43_555 2.4148(4) n Ca1 O2a 15_555 43_555 2.626(8) n Ca1a O1 43_555 18_545 2.378(3) n Ca1a O1 43_555 37_544 2.841(2) n Ca1a O1 43_555 43_555 2.339(3) n Ca1a O1 43_555 15_555 2.805(2) n Ca1a O1a 43_555 30_555 3.221(4) n Ca1a O2 43_555 23_545 2.434(2) n Ca1a O2 43_555 43_555 2.285(2) n Ca1a O2a 43_555 43_555 2.177(9) n Ca1a O3 43_555 43_555 2.331(8) y Ca1b O1 1_555 1_555 2.4416(5) n Ca1b O1 1_555 28_555 2.4416(5) n Ca1b O1 1_555 10_545 3.2227(14) n Ca1b O1 1_555 36_555 3.2227(14) n Ca1b O2 1_555 1_555 2.3661(5) n Ca1b O2 1_555 30_555 2.3661(5) n Ca1b O3 1_555 43_555 2.361(8) y Ca1c O1 12_555 30_555 2.381(2) n Ca1c O1 12_555 12_555 2.517(3) n Ca1c O1 12_555 8_645 2.578(2) n Ca1c O1 12_555 33_545 2.192(3) n Ca1c O1a 12_555 30_555 2.768(4) n Ca1c O1b 12_555 33_545 2.134(7) n Ca1c O2 12_555 33_545 2.533(3) n Ca1c O2 12_555 2_555 2.328(3) n loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ?