# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Ia _database_code_depnum_ccdc_archive 'CCDC 885896' #TrackingRef 'NiCd C4.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd12 Ni12' _chemical_formula_weight 2053.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall '-F 4abvw;2abvw;3' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+3/4,-y+1/4,z+1/2 3 -x+1/4,y+1/2,-z+3/4 4 x+1/2,-y+3/4,-z+1/4 5 z+1/2,x,y+1/2 6 z,-x+3/4,-y+3/4 7 -z+1/4,-x+1/4,y 8 -z+3/4,x+1/2,-y+1/4 9 y,z+1/2,x+1/2 10 -y+1/4,z,-x+1/4 11 y+1/2,-z+1/4,-x+3/4 12 -y+3/4,-z+3/4,x 13 y+3/4,x+1/4,-z+1/2 14 -y,-x,-z 15 y+1/4,-x+1/2,z+3/4 16 -y+1/2,x+3/4,z+1/4 17 x+3/4,z+3/4,-y 18 -x+1/2,z+1/4,y+3/4 19 -x,-z+1/2,-y+1/2 20 x+1/4,-z,y+1/4 21 z+1/4,y+1/4,-x 22 z+3/4,-y+1/2,x+1/4 23 -z,y+3/4,x+3/4 24 -z+1/2,-y,-x+1/2 25 -x,-y,-z 26 x+1/4,y+3/4,-z+1/2 27 x+3/4,-y+1/2,z+1/4 28 -x+1/2,y+1/4,z+3/4 29 -z+1/2,-x,-y+1/2 30 -z,x+1/4,y+1/4 31 z+3/4,x+3/4,-y 32 z+1/4,-x+1/2,y+3/4 33 -y,-z+1/2,-x+1/2 34 y+3/4,-z,x+3/4 35 -y+1/2,z+3/4,x+1/4 36 y+1/4,z+1/4,-x 37 -y+1/4,-x+3/4,z+1/2 38 y,x,z 39 -y+3/4,x+1/2,-z+1/4 40 y+1/2,-x+1/4,-z+3/4 41 -x+1/4,-z+1/4,y 42 x+1/2,-z+3/4,-y+1/4 43 x,z+1/2,y+1/2 44 -x+3/4,z,-y+3/4 45 -z+3/4,-y+3/4,x 46 -z+1/4,y+1/2,-x+3/4 47 z,-y+1/4,-x+1/4 48 z+1/2,y,x+1/2 49 x,y+1/2,z+1/2 50 -x+3/4,-y+3/4,z 51 -x+1/4,y,-z+1/4 52 x+1/2,-y+1/4,-z+3/4 53 z+1/2,x+1/2,y 54 z,-x+1/4,-y+1/4 55 -z+1/4,-x+3/4,y+1/2 56 -z+3/4,x,-y+3/4 57 y,z,x 58 -y+1/4,z+1/2,-x+3/4 59 y+1/2,-z+3/4,-x+1/4 60 -y+3/4,-z+1/4,x+1/2 61 y+3/4,x+3/4,-z 62 -y,-x+1/2,-z+1/2 63 y+1/4,-x,z+1/4 64 -y+1/2,x+1/4,z+3/4 65 x+3/4,z+1/4,-y+1/2 66 -x+1/2,z+3/4,y+1/4 67 -x,-z,-y 68 x+1/4,-z+1/2,y+3/4 69 z+1/4,y+3/4,-x+1/2 70 z+3/4,-y,x+3/4 71 -z,y+1/4,x+1/4 72 -z+1/2,-y+1/2,-x 73 -x,-y+1/2,-z+1/2 74 x+1/4,y+1/4,-z 75 x+3/4,-y,z+3/4 76 -x+1/2,y+3/4,z+1/4 77 -z+1/2,-x+1/2,-y 78 -z,x+3/4,y+3/4 79 z+3/4,x+1/4,-y+1/2 80 z+1/4,-x,y+1/4 81 -y,-z,-x 82 y+3/4,-z+1/2,x+1/4 83 -y+1/2,z+1/4,x+3/4 84 y+1/4,z+3/4,-x+1/2 85 -y+1/4,-x+1/4,z 86 y,x+1/2,z+1/2 87 -y+3/4,x,-z+3/4 88 y+1/2,-x+3/4,-z+1/4 89 -x+1/4,-z+3/4,y+1/2 90 x+1/2,-z+1/4,-y+3/4 91 x,z,y 92 -x+3/4,z+1/2,-y+1/4 93 -z+3/4,-y+1/4,x+1/2 94 -z+1/4,y,-x+1/4 95 z,-y+3/4,-x+3/4 96 z+1/2,y+1/2,x 97 x+1/2,y,z+1/2 98 -x+1/4,-y+1/4,z 99 -x+3/4,y+1/2,-z+1/4 100 x,-y+3/4,-z+3/4 101 z,x,y 102 z+1/2,-x+3/4,-y+1/4 103 -z+3/4,-x+1/4,y+1/2 104 -z+1/4,x+1/2,-y+3/4 105 y+1/2,z+1/2,x 106 -y+3/4,z,-x+3/4 107 y,-z+1/4,-x+1/4 108 -y+1/4,-z+3/4,x+1/2 109 y+1/4,x+1/4,-z 110 -y+1/2,-x,-z+1/2 111 y+3/4,-x+1/2,z+1/4 112 -y,x+3/4,z+3/4 113 x+1/4,z+3/4,-y+1/2 114 -x,z+1/4,y+1/4 115 -x+1/2,-z+1/2,-y 116 x+3/4,-z,y+3/4 117 z+3/4,y+1/4,-x+1/2 118 z+1/4,-y+1/2,x+3/4 119 -z+1/2,y+3/4,x+1/4 120 -z,-y,-x 121 -x+1/2,-y,-z+1/2 122 x+3/4,y+3/4,-z 123 x+1/4,-y+1/2,z+3/4 124 -x,y+1/4,z+1/4 125 -z,-x,-y 126 -z+1/2,x+1/4,y+3/4 127 z+1/4,x+3/4,-y+1/2 128 z+3/4,-x+1/2,y+1/4 129 -y+1/2,-z+1/2,-x 130 y+1/4,-z,x+1/4 131 -y,z+3/4,x+3/4 132 y+3/4,z+1/4,-x+1/2 133 -y+3/4,-x+3/4,z 134 y+1/2,x,z+1/2 135 -y+1/4,x+1/2,-z+3/4 136 y,-x+1/4,-z+1/4 137 -x+3/4,-z+1/4,y+1/2 138 x,-z+3/4,-y+3/4 139 x+1/2,z+1/2,y 140 -x+1/4,z,-y+1/4 141 -z+1/4,-y+3/4,x+1/2 142 -z+3/4,y+1/2,-x+1/4 143 z+1/2,-y+1/4,-x+3/4 144 z,y,x 145 x+1/2,y+1/2,z 146 -x+1/4,-y+3/4,z+1/2 147 -x+3/4,y,-z+3/4 148 x,-y+1/4,-z+1/4 149 z,x+1/2,y+1/2 150 z+1/2,-x+1/4,-y+3/4 151 -z+3/4,-x+3/4,y 152 -z+1/4,x,-y+1/4 153 y+1/2,z,x+1/2 154 -y+3/4,z+1/2,-x+1/4 155 y,-z+3/4,-x+3/4 156 -y+1/4,-z+1/4,x 157 y+1/4,x+3/4,-z+1/2 158 -y+1/2,-x+1/2,-z 159 y+3/4,-x,z+3/4 160 -y,x+1/4,z+1/4 161 x+1/4,z+1/4,-y 162 -x,z+3/4,y+3/4 163 -x+1/2,-z,-y+1/2 164 x+3/4,-z+1/2,y+1/4 165 z+3/4,y+3/4,-x 166 z+1/4,-y,x+1/4 167 -z+1/2,y+1/4,x+3/4 168 -z,-y+1/2,-x+1/2 169 -x+1/2,-y+1/2,-z 170 x+3/4,y+1/4,-z+1/2 171 x+1/4,-y,z+1/4 172 -x,y+3/4,z+3/4 173 -z,-x+1/2,-y+1/2 174 -z+1/2,x+3/4,y+1/4 175 z+1/4,x+1/4,-y 176 z+3/4,-x,y+3/4 177 -y+1/2,-z,-x+1/2 178 y+1/4,-z+1/2,x+3/4 179 -y,z+1/4,x+1/4 180 y+3/4,z+3/4,-x 181 -y+3/4,-x+1/4,z+1/2 182 y+1/2,x+1/2,z 183 -y+1/4,x,-z+1/4 184 y,-x+3/4,-z+3/4 185 -x+3/4,-z+3/4,y 186 x,-z+1/4,-y+1/4 187 x+1/2,z,y+1/2 188 -x+1/4,z+1/2,-y+3/4 189 -z+1/4,-y+1/4,x 190 -z+3/4,y,-x+3/4 191 z+1/2,-y+3/4,-x+1/4 192 z,y+1/2,x+1/2 _cell_length_a 11.3946(3) _cell_length_b 11.3946(3) _cell_length_c 11.3946(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1479.44(7) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 2262 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 28.56 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 9.2151 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 31.634 _exptl_crystal_description ? _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.404 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 2965 _diffrn_reflns_theta_min 3.1 _diffrn_reflns_theta_max 28.63 _diffrn_reflns_theta_full 28.63 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.0068 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 116 _reflns_number_gt 114 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0095 _refine_ls_wR_factor_gt 0.0289 _refine_ls_R_factor_all 0.0101 _refine_ls_wR_factor_all 0.0294 _refine_ls_goodness_of_fit_all 1.21 _refine_ls_goodness_of_fit_gt 1.20 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 116 _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0144 _refine_ls_shift/su_mean 0.0022 _refine_diff_density_max 0.82 _refine_diff_density_min -0.54 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 320(20) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.42723(3) 0.125 0.125 Uani 0.01103(12) 48 1 d . . . Ni1 Ni 0 0 0 Uani 0.00959(14) 16 1 d . . . Ni2 Ni 0.20413(3) 0.20413(3) 0.20413(3) Uani 0.00849(13) 32 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd1 Cd 0.0127(2) 0.01017(20) 0.01017(20) 0 0 0.00110(11) Ni1 Ni 0.0096(2) 0.0096(2) 0.0096(2) -0.0004(2) -0.0004(2) -0.0004(2) Ni2 Ni 0.0085(2) 0.0085(2) 0.0085(2) -0.00029(15) -0.00029(15) -0.00029(15) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 4843. 5285. 160. o 0 2 2 23961. 24090. 178. o 2 2 2 4524. 4781. 141. o 1 1 3 2553. 2738. 63. o 1 3 3 258750. 257844. 810. o 3 3 3 1651310. 1677050. 7953. o 0 0 4 532976. 522861. 2658. o 2 2 4 714523. 710213. 2013. o 0 4 4 1520900. 1540350. 6888. o 2 4 4 190089. 183825. 720. o 4 4 4 2084. 2242. 188. o 1 1 5 1360100. 1397520. 3594. o 1 3 5 6765. 6953. 94. o 3 3 5 26787. 25336. 252. o 1 5 5 230693. 227125. 1020. o 3 5 5 113653. 110740. 564. o 5 5 5 1474410. 1455020. 7430. o 0 2 6 634. 898. 79. o 2 2 6 124699. 120024. 560. o 2 4 6 2237. 2581. 86. o 4 4 6 4803. 5101. 168. o 0 6 6 1453680. 1437600. 6641. o 2 6 6 54237. 53702. 478. o 4 6 6 44781. 45123. 435. o 6 6 6 34889. 34823. 712. o 1 1 7 21734. 21641. 212. o 1 3 7 86235. 84670. 347. o 3 3 7 523046. 517989. 1982. o 1 5 7 8331. 8839. 139. o 3 5 7 128694. 127064. 543. o 5 5 7 180513. 181448. 1081. o 1 7 7 368316. 360702. 1719. o 3 7 7 265552. 266394. 1450. o 5 7 7 35727. 36467. 493. o 7 7 7 114379. 114594. 1654. o 0 0 8 167032. 165727. 1639. o 2 2 8 1215200. 1217680. 3746. o 0 4 8 3415. 3640. 141. o 2 4 8 67796. 67214. 365. o 4 4 8 1489. 1727. 155. o 2 6 8 86441. 86017. 508. o 4 6 8 1458. 1854. 131. o 6 6 8 65652. 64599. 711. o 0 8 8 14618. 14541. 483. o 2 8 8 26489. 27160. 447. o 4 8 8 430430. 430939. 2419. o 6 8 8 673. 685. 213. o 8 8 8 343495. 344501. 3872. o 1 1 9 10714. 11150. 193. o 1 3 9 28300. 28110. 228. o 3 3 9 593473. 593152. 2315. o 1 5 9 114877. 114784. 561. o 3 5 9 21582. 21099. 264. o 5 5 9 112390. 114064. 933. o 1 7 9 53633. 54438. 437. o 3 7 9 19324. 19636. 294. o 5 7 9 26472. 26986. 358. o 7 7 9 81960. 86932. 990. o 1 9 9 23379. 23066. 460. o 3 9 9 44718. 45494. 688. o 5 9 9 184416. 182885. 1572. o 7 9 9 3117. 3488. 500. o 0 2 10 216742. 213558. 1083. o 2 2 10 223489. 217652. 1095. o 2 4 10 13277. 13146. 204. o 4 4 10 78261. 77966. 748. o 0 6 10 394992. 395057. 1955. o 2 6 10 14173. 14425. 250. o 4 6 10 239304. 241028. 1131. o 6 6 10 26206. 28593. 564. o 2 8 10 47128. 48025. 480. o 4 8 10 39968. 39631. 474. o 6 8 10 27926. 28966. 440. o 8 8 10 15163. 13248. 1317. o 0 10 10 524928. 528806. 4818. o 2 10 10 5718. 5856. 338. o 4 10 10 248264. 246247. 3499. o 6 10 10 20793. 23381. 2392. o 1 1 11 57289. 56207. 569. o 1 3 11 41334. 40074. 335. o 3 3 11 85. 563. 167. o 1 5 11 191793. 192461. 936. o 3 5 11 11266. 11581. 253. o 5 5 11 247125. 249334. 1661. o 1 7 11 52478. 53349. 515. o 3 7 11 102092. 101904. 744. o 5 7 11 214. 554. 179. o 7 7 11 45271. 44922. 1161. o 1 9 11 33908. 34019. 477. o 3 9 11 824. 759. 249. o 5 9 11 9580. 8891. 720. o 0 0 12 307208. 301070. 3427. o 2 2 12 307216. 304924. 1891. o 0 4 12 39342. 39113. 508. o 2 4 12 5544. 5576. 198. o 4 4 12 19257. 19545. 434. o 2 6 12 178891. 179230. 1071. o 4 6 12 115. 438. 163. < 6 6 12 68358. 69265. 1786. o 0 8 12 173425. 173644. 1825. o 2 8 12 2087. 1869. 252. o 4 8 12 10209. 10119. 640. o 1 1 13 13750. 13946. 367. o 1 3 13 126006. 125586. 846. o 3 3 13 123025. 120835. 1282. o 1 5 13 26716. 26542. 414. o 3 5 13 3621. 4109. 226. o 5 5 13 21201. 19956. 832. o 1 7 13 102. 427. 242. < 3 7 13 194995. 190083. 1944. o 0 2 14 37230. 36557. 670. o 2 2 14 59298. 57057. 981. o 2 4 14 20874. 20301. 646. o 4 4 14 19089. 15869. 2003. o 2 6 14 9752. 8175. 1638. o 1 1 15 9261. 9362. 619. o data_Ib _database_code_depnum_ccdc_archive 'CCDC 885897' #TrackingRef 'NiCd5.68(C1).cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd82.247 Ni14.486' _chemical_formula_weight 10095.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_space_group_name_Hall 'F -4;2;3' _symmetry_Int_Tables_number 216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 x,y+1/2,z+1/2 26 -x,-y+1/2,z+1/2 27 -x,y+1/2,-z+1/2 28 x,-y+1/2,-z+1/2 29 z,x+1/2,y+1/2 30 z,-x+1/2,-y+1/2 31 -z,-x+1/2,y+1/2 32 -z,x+1/2,-y+1/2 33 y,z+1/2,x+1/2 34 -y,z+1/2,-x+1/2 35 y,-z+1/2,-x+1/2 36 -y,-z+1/2,x+1/2 37 y,x+1/2,z+1/2 38 -y,-x+1/2,z+1/2 39 y,-x+1/2,-z+1/2 40 -y,x+1/2,-z+1/2 41 x,z+1/2,y+1/2 42 -x,z+1/2,-y+1/2 43 -x,-z+1/2,y+1/2 44 x,-z+1/2,-y+1/2 45 z,y+1/2,x+1/2 46 z,-y+1/2,-x+1/2 47 -z,y+1/2,-x+1/2 48 -z,-y+1/2,x+1/2 49 x+1/2,y,z+1/2 50 -x+1/2,-y,z+1/2 51 -x+1/2,y,-z+1/2 52 x+1/2,-y,-z+1/2 53 z+1/2,x,y+1/2 54 z+1/2,-x,-y+1/2 55 -z+1/2,-x,y+1/2 56 -z+1/2,x,-y+1/2 57 y+1/2,z,x+1/2 58 -y+1/2,z,-x+1/2 59 y+1/2,-z,-x+1/2 60 -y+1/2,-z,x+1/2 61 y+1/2,x,z+1/2 62 -y+1/2,-x,z+1/2 63 y+1/2,-x,-z+1/2 64 -y+1/2,x,-z+1/2 65 x+1/2,z,y+1/2 66 -x+1/2,z,-y+1/2 67 -x+1/2,-z,y+1/2 68 x+1/2,-z,-y+1/2 69 z+1/2,y,x+1/2 70 z+1/2,-y,-x+1/2 71 -z+1/2,y,-x+1/2 72 -z+1/2,-y,x+1/2 73 x+1/2,y+1/2,z 74 -x+1/2,-y+1/2,z 75 -x+1/2,y+1/2,-z 76 x+1/2,-y+1/2,-z 77 z+1/2,x+1/2,y 78 z+1/2,-x+1/2,-y 79 -z+1/2,-x+1/2,y 80 -z+1/2,x+1/2,-y 81 y+1/2,z+1/2,x 82 -y+1/2,z+1/2,-x 83 y+1/2,-z+1/2,-x 84 -y+1/2,-z+1/2,x 85 y+1/2,x+1/2,z 86 -y+1/2,-x+1/2,z 87 y+1/2,-x+1/2,-z 88 -y+1/2,x+1/2,-z 89 x+1/2,z+1/2,y 90 -x+1/2,z+1/2,-y 91 -x+1/2,-z+1/2,y 92 x+1/2,-z+1/2,-y 93 z+1/2,y+1/2,x 94 z+1/2,-y+1/2,-x 95 -z+1/2,y+1/2,-x 96 -z+1/2,-y+1/2,x _cell_length_a 19.7220(2) _cell_length_b 19.7220(2) _cell_length_c 19.7220(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7671.02(13) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 7744 _cell_measurement_theta_min 2.92 _cell_measurement_theta_max 28.76 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 8.7387 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 17414 _exptl_absorpt_coefficient_mu 25.668 _exptl_crystal_description ? _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.653 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 18613 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 28.82 _diffrn_reflns_theta_full 28.82 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0125 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 1018 _reflns_number_gt 964 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0404 _refine_ls_wR_factor_gt 0.1284 _refine_ls_R_factor_all 0.0432 _refine_ls_wR_factor_all 0.1305 _refine_ls_goodness_of_fit_all 1.82 _refine_ls_goodness_of_fit_gt 1.84 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1018 _refine_ls_number_parameters 82 _refine_ls_number_restraints 0 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0035999999I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0088 _refine_ls_shift/su_mean 0.0012 _refine_diff_density_max 3.12 _refine_diff_density_min -2.38 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 80(70) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd11 Cd 0.11332(10) 0 0 Uani 0.0226(5) 24 1 d . . . Ni12 Ni 0.09526(11) 0.09526(11) 0.09526(11) Uani 0.0115(4) 16 1 d . . . Cd13 Cd 0.14764(6) 0.14764(6) 0.97287(9) Uani 0.0278(4) 48 1 d . . . Ni20 Ni 0.25 0.25 0.25 Uani 0.0228(17) 4 0.87(3) d . . . Cd21 Cd 0.17357(8) 0.17357(8) 0.17357(8) Uani 0.0298(4) 16 1 d . . . Cd22 Cd 0.32999(7) 0.32999(7) 0.32999(7) Uani 0.0175(3) 16 1 d . . . Cd23 Cd 0.25 0.25 0.06356(15) Uani 0.0412(6) 24 1 d . . . Cd24 Cd 0.07369(6) 0.07369(6) 0.23064(7) Uani 0.0248(3) 48 1 d . . . Cd30 Cd 0.4846(5) 0.4846(5) 0.4846(5) Uani 0.034(3) 16 0.149(7) d . . . Cd31 Cd 0.3782(9) 0 0 Uani 0.044(3) 24 0.75(3) d . . . Cd31a Cd 0.3403(12) 0 0 Uani 0.023(3) 24 0.30(3) d . . . Ni32 Ni 0.59224(13) 0.59224(13) 0.59224(13) Uani 0.0212(5) 16 1 d . . . Cd33 Cd 0.14771(6) 0.14771(6) 0.47756(7) Uani 0.0209(3) 48 1 d . . . Cd40 Cd 0.7388(4) 0.2388(4) 0.2388(4) Uiso 0.008(5) 16 0.108(6) d . . . Cd41 Cd 0.6822(8) 0.6822(8) 0.6822(8) Uiso 0.037(5) 16 0.28(3) d . . . Cd41a Cd 0.6983(6) 0.6983(6) 0.6983(6) Uiso 0.032(4) 16 0.29(3) d . . . Cd42 Cd 0.83615(11) 0.83615(11) 0.83615(11) Uani 0.0164(7) 16 0.16(3) d . . . Ni42 Ni 0.83615(11) 0.83615(11) 0.83615(11) Uani 0.0164(7) 16 0.84(3) d . . . Cd43 Cd 0.75 0.75 0.5810(2) Uani 0.0447(10) 24 0.70(2) d . . . Ni43 Ni 0.75 0.75 0.5810(2) Uani 0.0447(10) 24 0.38(2) d . . . Cd44 Cd 0.4173(2) 0.4173(2) 0.7325(2) Uiso 0.0205(13) 48 0.436(13) d . . . Cd44a Cd 0.39973(19) 0.39973(19) 0.72443(15) Uiso 0.0196(10) 48 0.544(14) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd11 Cd 0.0293(10) 0.0193(6) 0.0193(6) 0 0 -0.0093(8) Ni12 Ni 0.0115(7) 0.0115(7) 0.0115(7) -0.0004(8) -0.0004(8) -0.0004(8) Cd13 Cd 0.0267(6) 0.0267(6) 0.0301(8) 0.0074(6) 0.0122(5) 0.0122(5) Ni20 Ni 0.023(3) 0.023(3) 0.023(3) 0 0 0 Cd21 Cd 0.0298(6) 0.0298(6) 0.0298(6) -0.0073(6) -0.0073(6) -0.0073(6) Cd22 Cd 0.0175(5) 0.0175(5) 0.0175(5) -0.0015(5) -0.0015(5) -0.0015(5) Cd23 Cd 0.0397(9) 0.0397(9) 0.0444(14) 0.0222(11) 0 0 Cd24 Cd 0.0302(5) 0.0302(5) 0.0141(6) 0.0013(6) -0.0018(4) -0.0018(4) Cd30 Cd 0.034(6) 0.034(6) 0.034(6) 0.006(4) 0.006(4) 0.006(4) Cd31 Cd 0.084(9) 0.0244(13) 0.0244(13) 0 0 0.0045(13) Cd31a Cd 0.030(9) 0.020(2) 0.020(2) 0 0 0.003(3) Ni32 Ni 0.0212(9) 0.0212(9) 0.0212(9) 0.0097(10) 0.0097(10) 0.0097(10) Cd33 Cd 0.0215(5) 0.0215(5) 0.0197(7) 0.0047(5) 0.0067(4) 0.0067(4) Cd42 Cd 0.0164(12) 0.0164(12) 0.0164(12) 0.0005(8) 0.0005(8) 0.0005(8) Ni42 Ni 0.0164(12) 0.0164(12) 0.0164(12) 0.0005(8) 0.0005(8) 0.0005(8) Cd43 Cd 0.0245(9) 0.0245(9) 0.085(3) 0.0045(11) 0 0 Ni43 Ni 0.0245(9) 0.0245(9) 0.085(3) 0.0045(11) 0 0 loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 2 16774. 21082. 1198. o 2 2 2 9016. 14134. 878. o -2 2 2 6426. 11978. 878. o 1 1 3 1235. 1198. 479. < -1 1 3 1468. 2316. 559. o 1 3 3 5232. 5270. 559. o -1 3 3 4025. 5110. 559. o 3 3 3 11585. 11738. 1038. o -3 3 3 13660. 9902. 1038. o 0 0 4 188936. 190826. 1918. o 0 2 4 7406. 8544. 399. o 2 2 4 69764. 70283. 958. o -2 2 4 67351. 71001. 958. o 0 4 4 538717. 544380. 3119. o 2 4 4 96935. 105108. 1438. o -2 4 4 100990. 103751. 1198. o 4 4 4 3052350. 3069210. 22278. o -4 4 4 3076860. 3071400. 19947. o 1 1 5 28594. 28828. 799. o -1 1 5 30781. 25474. 719. o 1 3 5 16743. 15252. 559. o -1 3 5 15910. 14852. 559. o 3 3 5 148604. 140025. 1757. o -3 3 5 144884. 144177. 1598. o 1 5 5 1115000. 1031550. 5604. o -1 5 5 1114450. 1035550. 4803. o 3 5 5 84003. 117157. 2396. o -3 5 5 81948. 118754. 1757. o 5 5 5 1570810. 1559850. 16817. o -5 5 5 1590010. 1552940. 13695. o 0 0 6 18442. 19803. 1198. o 0 2 6 495102. 490818. 2239. o 2 2 6 975608. 926475. 5043. o -2 2 6 993735. 914670. 4322. o 0 4 6 3261600. 3499880. 9331. o 2 4 6 2864440. 2780530. 8999. o -2 4 6 2868250. 2800480. 7633. o 4 4 6 2207000. 2157590. 11147. o -4 4 6 2193670. 2189530. 9703. o 0 6 6 64535100. 63759000. 204160. o 2 6 6 2655660. 2618390. 12197. o -2 6 6 2660030. 2652440. 10351. o 4 6 6 1637870. 1580880. 11450. o -4 6 6 1681980. 1564580. 8488. o 6 6 6 1600500. 1574960. 17690. o -6 6 6 1622410. 1547320. 14408. o 1 1 7 1111770. 1173880. 5924. o -1 1 7 1115880. 1170690. 6004. o 1 3 7 40004. 53343. 958. o -1 3 7 41538. 53263. 958. o 3 3 7 448864. 395120. 3357. o -3 3 7 444879. 403588. 3197. o 1 5 7 249682. 241972. 1997. o -1 5 7 257942. 239100. 1758. o 3 5 7 102565. 98790. 1358. o -3 5 7 104760. 96714. 1118. o 5 5 7 35747. 38728. 1597. o -5 5 7 37838. 38409. 1517. o 1 7 7 109028. 102862. 2076. o -1 7 7 108837. 102862. 1757. o 3 7 7 71562. 82412. 1996. o -3 7 7 69324. 85686. 1677. o 5 7 7 731559. 727297. 7114. o -5 7 7 729911. 725457. 5595. o 7 7 7 2432570. 2504020. 30919. o -7 7 7 2426270. 2466120. 22989. o 0 0 8 4273880. 4183130. 24808. o 0 2 8 5934500. 5690430. 15510. o 2 2 8 12503200. 12596400. 47749. o -2 2 8 12501300. 12582300. 44152. o 0 4 8 8624. 10620. 719. o 2 4 8 368417. 372012. 2637. o -2 4 8 358546. 376800. 2237. o 4 4 8 1590040. 1559500. 8326. o -4 4 8 1531800. 1604330. 7925. o 0 6 8 146833. 135294. 1757. o 2 6 8 203265. 188421. 1837. o -2 6 8 191306. 193928. 1837. o 4 6 8 227365. 223729. 2396. o -4 6 8 220478. 232433. 1997. o 6 6 8 112932. 106853. 2556. o -6 6 8 115572. 106693. 2316. o 0 8 8 3780700. 3647310. 17580. o 2 8 8 340171. 263302. 3116. o -2 8 8 322277. 285662. 3115. o 4 8 8 2710030. 2600700. 14824. o -4 8 8 2705390. 2634580. 12420. o 6 8 8 2806650. 2867580. 18028. o -6 8 8 2838460. 2821620. 14503. o 8 8 8 13739400. 14479700. 135808. o -8 8 8 13781900. 14312900. 97948. o 1 1 9 4993. 6787. 958. o -1 1 9 4742. 6388. 958. o 1 3 9 564163. 595912. 3277. o -1 3 9 571297. 596159. 3357. o 3 3 9 120233. 114843. 1917. o -3 3 9 115481. 114203. 1997. o 1 5 9 58977. 56697. 1198. o -1 5 9 58158. 57975. 1118. o 3 5 9 15886. 12377. 798. o -3 5 9 16171. 12297. 719. o 5 5 9 26179. 23716. 1278. o -5 5 9 25598. 24115. 1357. o 1 7 9 43967. 48311. 1278. o -1 7 9 46651. 45756. 1198. o 3 7 9 43623. 40645. 1038. o -3 7 9 45707. 38728. 1038. o 5 7 9 25260. 22278. 1198. o -5 7 9 24438. 23156. 1038. o 7 7 9 78878. 98142. 2875. o -7 7 9 80134. 98302. 2476. o 1 9 9 26579. 30343. 1597. o -1 9 9 28302. 32339. 1677. o 3 9 9 110731. 151731. 2875. o -3 9 9 122717. 144945. 2476. o 5 9 9 481379. 447073. 5832. o -5 9 9 475805. 444034. 4714. o 7 9 9 706702. 778861. 8231. o -7 9 9 714492. 762167. 7032. o 9 9 9 210055. 191674. 8306. o -9 9 9 199364. 195825. 6469. o 0 0 10 1238650. 1325790. 10321. o 0 2 10 92010. 72832. 1198. o 2 2 10 1058550. 1035710. 7198. o -2 2 10 1058900. 1033320. 6638. o 0 4 10 131415. 157730. 1757. o 2 4 10 1130720. 1070680. 5359. o -2 4 10 1132860. 1066280. 4879. o 4 4 10 750689. 827600. 5595. o -4 4 10 770702. 819070. 5675. o 0 6 10 419205. 393953. 3036. o 2 6 10 133604. 143991. 2076. o -2 6 10 134660. 138561. 1757. o 4 6 10 123393. 119311. 1757. o -4 6 10 110922. 125938. 1677. o 6 6 10 1475610. 1558730. 11758. o -6 6 10 1468350. 1593830. 10318. o 0 8 10 119630. 140553. 1996. o 2 8 10 319349. 363847. 3115. o -2 8 10 323413. 363928. 2876. o 4 8 10 8007. 15251. 958. o -4 8 10 7553. 15970. 878. o 6 8 10 453470. 438342. 3994. o -6 8 10 461212. 441382. 3595. o 8 8 10 1075330. 982644. 9512. o -8 8 10 1079370. 997836. 8313. o 0 10 10 7144800. 7326660. 33638. o 2 10 10 1382930. 1359610. 10076. o -2 10 10 1372040. 1372710. 9116. o 4 10 10 967171. 1011340. 8472. o -4 10 10 995000. 993945. 7274. o 6 10 10 102056. 91195. 2955. o -6 10 10 92352. 98861. 2635. o 8 10 10 431809. 526889. 7988. o -8 10 10 446288. 523701. 6151. o 10 10 10 919873. 985076. 17501. o -10 10 10 950810. 970958. 15344. o 1 1 11 690372. 708471. 5755. o -1 1 11 690698. 702557. 5515. o 1 3 11 17006. 14772. 878. o -1 3 11 15393. 15650. 878. o 3 3 11 348806. 338393. 3994. o -3 3 11 353427. 338235. 4074. o 1 5 11 208222. 197756. 2156. o -1 5 11 204975. 198075. 2156. o 3 5 11 3817. 3114. 878. o -3 5 11 3466. 5030. 878. o 5 5 11 499839. 477296. 4234. o -5 5 11 492464. 472577. 4474. o 1 7 11 140658. 130653. 2076. o -1 7 11 135302. 134805. 1917. o 3 7 11 45217. 44078. 1278. o -3 7 11 44763. 43599. 1198. o 5 7 11 225821. 235929. 2556. o -5 7 11 221228. 236008. 2556. o 7 7 11 232210. 206217. 4153. o -7 7 11 240259. 207017. 3754. o 1 9 11 271185. 277073. 3035. o -1 9 11 273533. 273879. 2955. o 3 9 11 115299. 97346. 1917. o -3 9 11 112096. 99023. 1757. o 5 9 11 111409. 110362. 2156. o -5 9 11 111437. 114115. 1996. o 7 9 11 54976. 39766. 1517. o -7 9 11 51787. 45755. 1517. o 9 9 11 5350. 9103. 1916. o -9 9 11 4831. 6308. 1597. o 1 11 11 223850. 217313. 4313. o -1 11 11 232750. 207971. 3834. o 3 11 11 96316. 108443. 3114. o -3 11 11 96899. 105010. 2795. o 5 11 11 446159. 453085. 6870. o -5 11 11 455771. 436074. 5592. o 7 11 11 51490. 58531. 2795. o -7 11 11 55051. 51904. 2396. o 9 11 11 77616. 76978. 3434. o -9 11 11 77433. 74183. 2795. o 11 11 11 186323. 193899. 9903. o -11 11 11 179714. 191662. 7107. o 0 0 12 18926100. 18490800. 102381. o 0 2 12 314702. 312651. 2636. o 2 2 12 591556. 613054. 5194. o -2 2 12 615035. 611075. 5114. o 0 4 12 44909. 40166. 1198. o 2 4 12 10718. 7745. 878. o -2 4 12 9115. 9342. 878. o 4 4 12 2208660. 2214980. 12569. o -4 4 12 2214010. 2223000. 12569. o 0 6 12 599437. 583374. 3995. o 2 6 12 597916. 565870. 4395. o -2 6 12 582574. 576087. 3995. o 4 6 12 2834960. 2859610. 11054. o -4 6 12 2818200. 2863720. 10733. o 6 6 12 7829450. 8243790. 39770. o -6 6 12 7702320. 8332530. 34934. o 0 8 12 8101. 8863. 1118. o 2 8 12 1193770. 1183080. 6556. o -2 8 12 1228710. 1152990. 6236. o 4 8 12 471099. 460625. 4234. o -4 8 12 466372. 460703. 3755. o 6 8 12 782465. 833611. 6153. o -6 8 12 780709. 832012. 5354. o 8 8 12 421730. 405784. 6790. o -8 8 12 422871. 391966. 5352. o 0 10 12 36588. 67953. 1837. o 2 10 12 523030. 514960. 4713. o -2 10 12 541120. 505782. 4154. o 4 10 12 472843. 460768. 4793. o -4 10 12 467919. 463002. 3914. o 6 10 12 50007. 54219. 1916. o -6 10 12 58226. 49748. 1677. o 8 10 12 247597. 237598. 4073. o -8 10 12 243051. 236798. 3035. o 10 10 12 61089. 61566. 3673. o -10 10 12 69654. 60288. 2635. o 0 12 12 4361640. 4880290. 27575. o 2 12 12 2374700. 2533560. 18964. o -2 12 12 2389300. 2519750. 17124. o 4 12 12 977358. 970815. 10629. o -4 12 12 1008730. 955976. 9031. o 6 12 12 443398. 455940. 7748. o -6 12 12 450438. 454905. 6230. o 8 12 12 75345. 66757. 3753. o -8 12 12 66846. 76658. 2955. o 10 12 12 637405. 649078. 13341. o -10 12 12 632512. 652591. 7989. o 12 12 12 3803920. 3881840. 68858. o -12 12 12 3688300. 3943320. 43954. o 1 1 13 6493. 4711. 1118. o -1 1 13 5890. 6228. 1198. o 1 3 13 15563. 16289. 958. o -1 3 13 14698. 16848. 958. o 3 3 13 464900. 431006. 4873. o -3 3 13 476493. 438602. 4793. o 1 5 13 606528. 572734. 4155. o -1 5 13 599478. 578403. 3995. o 3 5 13 114333. 119467. 2076. o -3 5 13 112532. 116193. 1917. o 5 5 13 364899. 390843. 4952. o -5 5 13 355023. 394114. 5112. o 1 7 13 1378400. 1306350. 7037. o -1 7 13 1377500. 1305310. 6877. o 3 7 13 157299. 159641. 2396. o -3 7 13 161627. 155090. 2236. o 5 7 13 111923. 100459. 1996. o -5 7 13 115945. 97984. 1996. o 7 7 13 27429. 27229. 2555. o -7 7 13 28106. 24913. 1996. o 1 9 13 11505. 15650. 1278. o -1 9 13 12181. 14932. 1278. o 3 9 13 99895. 100937. 2236. o -3 9 13 99320. 105808. 2076. o 5 9 13 61496. 64441. 2076. o -5 9 13 60672. 67874. 1837. o 7 9 13 1353. 3833. 1517. < -7 9 13 1234. 5030. 1278. o 9 9 13 59240. 75220. 4072. o -9 9 13 63368. 71228. 2795. o 1 11 13 154470. 146381. 2635. o -1 11 13 161172. 147101. 2635. o 3 11 13 12190. 15810. 1517. o -3 11 13 13276. 14532. 1357. o 5 11 13 160532. 171696. 3354. o -5 11 13 166472. 166985. 2715. o 7 11 13 170713. 180721. 3753. o -7 11 13 166403. 188786. 2955. o 9 11 13 6526. 10061. 1996. o -9 11 13 7249. 9502. 1357. o 11 11 13 36202. 47351. 5031. o -11 11 13 33416. 42001. 2635. o 1 13 13 3737. 3513. 1916. < -1 13 13 4038. 2475. 1996. < 3 13 13 129934. 134318. 4232. o -3 13 13 126161. 141025. 3993. o 5 13 13 484034. 458182. 8307. o -5 13 13 485650. 446440. 6630. o 7 13 13 766463. 772660. 11585. o -7 13 13 758901. 779846. 9028. o 9 13 13 201427. 191663. 6948. o -9 13 13 206341. 187830. 4712. o 11 13 13 66410. 65718. 4711. o -11 13 13 69819. 61166. 3354. o 13 13 13 139868. 138948. 12298. o -13 13 13 141030. 152204. 8385. o 0 0 14 648395. 689022. 8230. o 0 2 14 1397430. 1256730. 5998. o 2 2 14 368900. 414256. 4873. o -2 2 14 386067. 396770. 4713. o 0 4 14 356879. 402106. 3435. o 2 4 14 3930030. 4185190. 16196. o -2 4 14 4017990. 4079970. 14433. o 4 4 14 3402970. 3379990. 19390. o -4 4 14 3422570. 3362510. 18189. o 0 6 14 3443. 6468. 1038. o 2 6 14 548586. 585525. 4714. o -2 6 14 561068. 571072. 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73558. 76498. 5590. o -12 12 20 240352. 240057. 18927. o 0 14 20 56906. 46713. 2954. o 2 14 20 274292. 283987. 6069. o -2 14 20 284537. 272888. 5510. o 4 14 20 18727. 33776. 3274. o -4 14 20 19453. 32498. 2954. o 6 14 20 95819. 65239. 6069. o -6 14 20 93040. 70430. 4232. o 8 14 20 1991. 7506. 6228. < -8 14 20 2418. 14452. 4791. o 0 16 20 4364. 1996. 3673. < 2 16 20 15874. 22198. 4631. o -2 16 20 15275. 15491. 5270. < 4 16 20 96382. 84723. 7346. o -4 16 20 88945. 88875. 7107. o 6 16 20 5733. 7506. 6787. < -6 16 20 6356. -80. 6228. < 1 1 21 14650. 17646. 2236. o -1 1 21 14776. 20282. 2395. o 1 3 21 13003. 14213. 1677. o -1 3 21 13150. 10700. 1677. o 3 3 21 48051. 53260. 3194. o -3 3 21 42866. 52861. 3434. o 1 5 21 122333. 109800. 3354. o -1 5 21 123677. 115310. 3274. o 3 5 21 95867. 84564. 3034. o -3 5 21 92503. 89196. 2875. o 5 5 21 19660. 18685. 2795. o -5 5 21 20116. 16848. 2795. o 1 7 21 80093. 88716. 3354. o -1 7 21 82778. 85202. 3034. o 3 7 21 35813. 46153. 2635. o -3 7 21 35105. 43438. 2395. o 5 7 21 31208. 35693. 2395. o -5 7 21 30997. 39765. 2395. o 7 7 21 99667. 102292. 4871. o -7 7 21 100489. 101573. 4392. o 1 9 21 65397. 58930. 2954. o -1 9 21 68758. 61885. 2875. o 3 9 21 22671. 37768. 2635. o -3 9 21 27422. 34575. 2316. o 5 9 21 33363. 31780. 2875. o -5 9 21 32954. 26989. 2236. o 7 9 21 50000. 40724. 3034. o -7 9 21 51288. 41442. 2396. o 9 9 21 63590. 93186. 5989. o -9 9 21 57764. 98616. 4551. o 1 11 21 20120. 19563. 2236. o -1 11 21 19898. 19802. 2236. o 3 11 21 90965. 87359. 3593. o -3 11 21 91352. 83526. 3274. o 5 11 21 112946. 118902. 4791. o -5 11 21 111852. 114430. 3593. o 7 11 21 52027. 39366. 3993. o -7 11 21 52254. 44237. 3114. o 9 11 21 74181. 58371. 5829. o -9 11 21 71243. 70349. 5590. o 11 11 21 104309. 118741. 16370. o -11 11 21 105226. 126966. 11339. o 1 13 21 67209. 62763. 3274. o -1 13 21 68349. 62444. 3354. o 3 13 21 28023. 36172. 3354. o -3 13 21 29984. 36970. 3354. o 5 13 21 80302. 77935. 5829. o -5 13 21 80043. 84244. 4871. o 7 13 21 72098. 71786. 10221. o -7 13 21 73088. 69391. 6308. o 9 13 21 47867. 41123. 12057. o -9 13 21 46226. 67952. 9742. o 1 15 21 15781. 17167. 4312. o -1 15 21 16012. 11578. 5030. < 3 15 21 3088. 5909. 4392. < -3 15 21 2501. -1038. 7665. < 5 15 21 94355. 89035. 7506. o -5 15 21 91073. 103408. 10780. o 0 0 22 3313. 4471. 2795. < 0 2 22 433382. 484580. 5591. o 2 2 22 67869. 73862. 3673. o -2 2 22 62617. 79292. 3993. o 0 4 22 166761. 228630. 4951. o 2 4 22 425612. 397995. 5990. o -2 4 22 430243. 394083. 6070. o 4 4 22 630019. 805443. 12302. o -4 4 22 648554. 786281. 10864. o 0 6 22 182369. 152288. 4153. o 2 6 22 270670. 329830. 5830. o -2 6 22 270768. 324000. 5670. o 4 6 22 264194. 316891. 5590. o -4 6 22 281977. 300762. 5511. o 6 6 22 261504. 272566. 7108. o -6 6 22 267737. 283269. 7507. o 0 8 22 21818. 46232. 2875. o 2 8 22 205079. 163949. 4632. o -2 8 22 203957. 169140. 4232. o 4 8 22 66218. 79132. 3673. o -4 8 22 71140. 76018. 3274. o 6 8 22 5281. 12935. 2236. o -6 8 22 4324. 10620. 2076. o 8 8 22 245949. 234469. 9823. o -8 8 22 233280. 241574. 9184. o 0 10 22 942701. 1069480. 11425. o 2 10 22 269321. 328629. 6708. o -2 10 22 264178. 324236. 5670. o 4 10 22 322156. 277447. 6629. o -4 10 22 328280. 275212. 5351. o 6 10 22 108302. 141021. 6788. o -6 10 22 104571. 143496. 5590. o 8 10 22 205665. 183353. 9503. o -8 10 22 207541. 171694. 7507. o 10 10 22 107688. 108999. 10860. o -10 10 22 116968. 101094. 8704. o 0 12 22 11448. 5589. 2795. < 2 12 22 78465. 74661. 5031. o -2 12 22 71574. 76977. 4711. o 4 12 22 325278. 355713. 10143. o -4 12 22 325971. 366974. 9424. o 6 12 22 549600. 530127. 16454. o -6 12 22 525502. 545295. 12860. o -8 12 22 102812. 128163. 17488. o 0 14 22 49149. 45994. 7187. o 2 14 22 60534. 43519. 5909. o 4 14 22 12840. 9662. 4392. < -4 14 22 12847. 7825. 9981. < -6 14 22 225382. 239016. 25714. o 1 1 23 16357. 17327. 2395. o -1 1 23 17933. 14373. 2395. o 1 3 23 1872. 5909. 1757. o -1 3 23 2480. 4951. 1757. < 3 3 23 158510. 169295. 5909. o -3 3 23 159622. 162667. 5829. o 1 5 23 29428. 28666. 2395. o -1 5 23 28024. 35533. 2635. o 3 5 23 22427. 27468. 2395. o -3 5 23 23391. 28107. 2475. o 5 5 23 23509. 22198. 3034. o -5 5 23 25442. 18445. 2875. o 1 7 23 30212. 28666. 2555. o -1 7 23 29315. 27308. 2635. o 3 7 23 23312. 38886. 2954. o -3 7 23 21855. 38407. 2635. o 5 7 23 36672. 26031. 2555. o -5 7 23 33649. 27628. 2555. o 7 7 23 25768. 23396. 4232. o -7 7 23 29024. 25552. 5190. o 1 9 23 25509. 41761. 3034. o -1 9 23 25620. 40803. 3114. o 3 9 23 31876. 29784. 3354. o -3 9 23 31689. 33696. 2875. o 5 9 23 50609. 41362. 4072. o -5 9 23 52009. 45994. 4152. o 7 9 23 1354. 1198. 3274. < -7 9 23 976. 1038. 3992. < 9 9 23 32038. 29624. 9821. o 1 11 23 13539. 9981. 6068. < -1 11 23 13939. 8384. 3753. < 3 11 23 69799. 63002. 5350. o -3 11 23 70381. 68592. 5590. o 5 11 23 7438. 5110. 3992. < -5 11 23 9033. 9342. 4312. < 7 11 23 32653. 16928. 9103. < -7 11 23 29793. 13494. 10460. < 1 13 23 32377. 48948. 12536. o -1 13 23 35531. 42560. 8704. o 0 0 24 98472. 108360. 6468. o 0 2 24 116664. 122336. 3514. o 2 2 24 140656. 163383. 6229. o -2 2 24 146330. 164422. 5989. o 0 4 24 141073. 131361. 3833. o 2 4 24 136193. 123295. 3993. o -2 4 24 127217. 134953. 4232. o 4 4 24 52924. 59488. 4631. o -4 4 24 58174. 60766. 5510. o 0 6 24 3546. 9662. 2475. o 2 6 24 102134. 121376. 4392. o -2 6 24 101048. 130080. 4552. o 4 6 24 178561. 187823. 6229. o -4 6 24 175266. 190378. 6309. o 6 6 24 33813. 31141. 10301. o -6 6 24 34647. 31061. 5989. o 0 8 24 3255. -2475. 3034. < 2 8 24 234089. 215061. 7347. o -2 8 24 251638. 186713. 9583. o 4 8 24 53244. 40644. 4871. o -4 8 24 46073. 48549. 5031. o 6 8 24 190348. 183032. 10062. o -6 8 24 195798. 168578. 10541. o 8 8 24 175864. 162667. 18527. o 0 10 24 111171. 96462. 10700. o 2 10 24 39976. 42560. 11099. o -2 10 24 44082. 39765. 7107. o 4 10 24 46157. 33697. 7825. o -4 10 24 44932. 42720. 5909. o 6 10 24 219823. 180000. 20124. o 1 1 25 24780. 28666. 5110. o -1 1 25 25349. 29544. 4232. o 1 3 25 24678. 32498. 3274. o -1 3 25 24995. 30742. 3114. o 3 3 25 66971. 87836. 6787. o -3 3 25 68648. 84163. 9183. o 1 5 25 156437. 145417. 5590. o -1 5 25 150732. 151485. 6149. o 3 5 25 25519. 35533. 4152. o -3 5 25 27169. 29544. 4711. o 5 5 25 53262. 31222. 12057. < -5 5 25 51559. 27468. 12457. < 1 7 25 69404. 70988. 7905. o -1 7 25 73016. 78654. 7107. o 3 7 25 16854. 36730. 5989. o -3 7 25 17859. 22996. 4951. o 5 7 25 1964. 4791. 7586. < -1 9 25 25863. 5909. 8224. < 0 0 26 82214. 104686. 15092. o 0 2 26 446968. 405097. 14856. o 2 2 26 22267. 30502. 6388. o -2 2 26 21304. 13494. 4791. < 0 4 26 99371. 84324. 6308. o 2 4 26 166063. 154920. 11340. o -2 4 26 177329. 153244. 19405. o 4 4 26 351183. 364262. 30508. o -4 4 26 353854. 299492. 31147. o -2 6 26 40469. 26111. 9103. < data_Ic _database_code_depnum_ccdc_archive 'CCDC 885898' #TrackingRef 'NiCd6.19(C2).cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd82.826 Ni13.378' _chemical_formula_weight 10095.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_space_group_name_Hall 'F -4;2;3' _symmetry_Int_Tables_number 216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 x,y+1/2,z+1/2 26 -x,-y+1/2,z+1/2 27 -x,y+1/2,-z+1/2 28 x,-y+1/2,-z+1/2 29 z,x+1/2,y+1/2 30 z,-x+1/2,-y+1/2 31 -z,-x+1/2,y+1/2 32 -z,x+1/2,-y+1/2 33 y,z+1/2,x+1/2 34 -y,z+1/2,-x+1/2 35 y,-z+1/2,-x+1/2 36 -y,-z+1/2,x+1/2 37 y,x+1/2,z+1/2 38 -y,-x+1/2,z+1/2 39 y,-x+1/2,-z+1/2 40 -y,x+1/2,-z+1/2 41 x,z+1/2,y+1/2 42 -x,z+1/2,-y+1/2 43 -x,-z+1/2,y+1/2 44 x,-z+1/2,-y+1/2 45 z,y+1/2,x+1/2 46 z,-y+1/2,-x+1/2 47 -z,y+1/2,-x+1/2 48 -z,-y+1/2,x+1/2 49 x+1/2,y,z+1/2 50 -x+1/2,-y,z+1/2 51 -x+1/2,y,-z+1/2 52 x+1/2,-y,-z+1/2 53 z+1/2,x,y+1/2 54 z+1/2,-x,-y+1/2 55 -z+1/2,-x,y+1/2 56 -z+1/2,x,-y+1/2 57 y+1/2,z,x+1/2 58 -y+1/2,z,-x+1/2 59 y+1/2,-z,-x+1/2 60 -y+1/2,-z,x+1/2 61 y+1/2,x,z+1/2 62 -y+1/2,-x,z+1/2 63 y+1/2,-x,-z+1/2 64 -y+1/2,x,-z+1/2 65 x+1/2,z,y+1/2 66 -x+1/2,z,-y+1/2 67 -x+1/2,-z,y+1/2 68 x+1/2,-z,-y+1/2 69 z+1/2,y,x+1/2 70 z+1/2,-y,-x+1/2 71 -z+1/2,y,-x+1/2 72 -z+1/2,-y,x+1/2 73 x+1/2,y+1/2,z 74 -x+1/2,-y+1/2,z 75 -x+1/2,y+1/2,-z 76 x+1/2,-y+1/2,-z 77 z+1/2,x+1/2,y 78 z+1/2,-x+1/2,-y 79 -z+1/2,-x+1/2,y 80 -z+1/2,x+1/2,-y 81 y+1/2,z+1/2,x 82 -y+1/2,z+1/2,-x 83 y+1/2,-z+1/2,-x 84 -y+1/2,-z+1/2,x 85 y+1/2,x+1/2,z 86 -y+1/2,-x+1/2,z 87 y+1/2,-x+1/2,-z 88 -y+1/2,x+1/2,-z 89 x+1/2,z+1/2,y 90 -x+1/2,z+1/2,-y 91 -x+1/2,-z+1/2,y 92 x+1/2,-z+1/2,-y 93 z+1/2,y+1/2,x 94 z+1/2,-y+1/2,-x 95 -z+1/2,y+1/2,-x 96 -z+1/2,-y+1/2,x _cell_length_a 19.7145(11) _cell_length_b 19.7145(11) _cell_length_c 19.7145(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7662.3(7) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 6126 _cell_measurement_theta_min 2.92 _cell_measurement_theta_max 28.86 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 8.7487 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 17402 _exptl_absorpt_coefficient_mu 25.589 _exptl_crystal_description ? _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.799 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 16414 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 28.92 _diffrn_reflns_theta_full 28.66 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0136 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 1007 _reflns_number_gt 944 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_gt 0.1337 _refine_ls_R_factor_all 0.0450 _refine_ls_wR_factor_all 0.1356 _refine_ls_goodness_of_fit_all 1.85 _refine_ls_goodness_of_fit_gt 1.89 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1007 _refine_ls_number_parameters 82 _refine_ls_number_restraints 0 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0035999999I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0458 _refine_ls_shift/su_mean 0.0024 _refine_diff_density_max 3.99 _refine_diff_density_min -2.44 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 310(90) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd11 Cd 0.11333(10) 0 0 Uani 0.0229(5) 24 1 d . . . Ni12 Ni 0.09537(11) 0.09537(11) 0.09537(11) Uani 0.0090(4) 16 1 d . . . Cd13 Cd 0.14790(7) 0.14790(7) 0.97364(9) Uani 0.0306(4) 48 1 d . . . Ni20 Ni 0.25 0.25 0.25 Uani 0.0236(19) 4 0.79(3) d . . . Cd21 Cd 0.17376(8) 0.17376(8) 0.17376(8) Uani 0.0304(4) 16 1 d . . . Cd22 Cd 0.33019(7) 0.33019(7) 0.33019(7) Uani 0.0163(3) 16 1 d . . . Cd23 Cd 0.25 0.25 0.06474(14) Uani 0.0379(6) 24 1 d . . . Cd24 Cd 0.07400(6) 0.07400(6) 0.23085(7) Uani 0.0241(3) 48 1 d . . . Cd30 Cd 0.4852(7) 0.4852(7) 0.4852(7) Uani 0.042(5) 16 0.122(7) d . . . Cd31 Cd 0.3811(4) 0 0 Uani 0.0403(18) 24 0.857(19) d . . . Cd31a Cd 0.3386(10) 0 0 Uani 0.018(3) 24 0.204(17) d . . . Ni32 Ni 0.59352(13) 0.59352(13) 0.59352(13) Uani 0.0184(5) 16 1 d . . . Cd33 Cd 0.14760(6) 0.14760(6) 0.47766(8) Uani 0.0200(3) 48 1 d . . . Cd40 Cd 0.7343(7) 0.7343(7) 0.7343(7) Uiso 0.028(8) 16 0.107(7) d . . . Cd41 Cd 0.6827(4) 0.6827(4) 0.6827(4) Uiso 0.041(3) 16 0.43(2) d . . . Cd41a Cd 0.7012(7) 0.7012(7) 0.7012(7) Uiso 0.030(6) 16 0.21(2) d . . . Cd42 Cd 0.83603(11) 0.83603(11) 0.83603(11) Uani 0.0187(7) 16 0.25(3) d . . . Ni42 Ni 0.83603(11) 0.83603(11) 0.83603(11) Uani 0.0187(7) 16 0.75(3) d . . . Cd43 Cd 0.75 0.75 0.57819(17) Uani 0.0352(8) 24 0.73(2) d . . . Ni43 Ni 0.75 0.75 0.57819(17) Uani 0.0352(8) 24 0.27(2) d . . . Cd44 Cd 0.4197(2) 0.4197(2) 0.73270(16) Uiso 0.0173(12) 48 0.486(12) d . . . Cd44a Cd 0.4013(2) 0.4013(2) 0.72524(16) Uiso 0.0179(11) 48 0.478(13) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd11 Cd 0.0276(11) 0.0205(7) 0.0205(7) 0 0 -0.0113(8) Ni12 Ni 0.0090(7) 0.0090(7) 0.0090(7) -0.0006(8) -0.0006(8) -0.0006(8) Cd13 Cd 0.0291(6) 0.0291(6) 0.0334(9) 0.0114(7) 0.0168(6) 0.0168(6) Ni20 Ni 0.024(3) 0.024(3) 0.024(3) 0 0 0 Cd21 Cd 0.0304(7) 0.0304(7) 0.0304(7) -0.0064(6) -0.0064(6) -0.0064(6) Cd22 Cd 0.0163(5) 0.0163(5) 0.0163(5) -0.0003(5) -0.0003(5) -0.0003(5) Cd23 Cd 0.0385(9) 0.0385(9) 0.0368(13) 0.0230(11) 0 0 Cd24 Cd 0.0292(5) 0.0292(5) 0.0139(6) 0.0003(6) -0.0019(4) -0.0019(4) Cd30 Cd 0.042(9) 0.042(9) 0.042(9) 0.004(6) 0.004(6) 0.004(6) Cd31 Cd 0.075(5) 0.0230(11) 0.0230(11) 0 0 0.0057(11) Cd31a Cd 0.020(9) 0.017(4) 0.017(4) 0 0 0.003(4) Ni32 Ni 0.0184(9) 0.0184(9) 0.0184(9) 0.0070(10) 0.0070(10) 0.0070(10) Cd33 Cd 0.0207(5) 0.0207(5) 0.0188(7) 0.0041(5) 0.0064(4) 0.0064(4) Cd42 Cd 0.0187(12) 0.0187(12) 0.0187(12) 0.0005(8) 0.0005(8) 0.0005(8) Ni42 Ni 0.0187(12) 0.0187(12) 0.0187(12) 0.0005(8) 0.0005(8) 0.0005(8) Cd43 Cd 0.0276(11) 0.0276(11) 0.0505(19) 0.0052(12) 0 0 Ni43 Ni 0.0276(11) 0.0276(11) 0.0505(19) 0.0052(12) 0 0 loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 2 18984. 20594. 963. o 2 2 2 10697. 16368. 889. o -2 2 2 8185. 12294. 815. o 1 1 3 1801. 1555. 592. < -1 1 3 1677. 2370. 444. o 1 3 3 4036. 4517. 518. o -1 3 3 3207. 3851. 444. o 3 3 3 5936. 6665. 1111. o -3 3 3 6384. 2962. 1111. < 0 0 4 183595. 195113. 2005. o 0 2 4 5978. 9701. 444. o 2 2 4 71013. 72784. 1112. o -2 2 4 68631. 68112. 964. o 0 4 4 566034. 584274. 3280. o 2 4 4 100504. 115566. 1483. o -2 4 4 102986. 114383. 1705. o 4 4 4 3098070. 3067660. 24235. o -4 4 4 3120200. 3065390. 28128. o 1 1 5 18368. 18442. 741. o -1 1 5 19564. 17035. 741. o 1 3 5 13132. 10960. 518. o -1 3 5 12691. 10812. 518. o 3 3 5 115882. 115573. 1853. o -3 3 5 113960. 115793. 1631. o 1 5 5 823365. 723504. 4327. o -1 5 5 823645. 717538. 4625. o 3 5 5 33351. 57625. 1481. o -3 5 5 32758. 59550. 1629. o 5 5 5 1033970. 1005470. 10969. o -5 5 5 1044730. 1000700. 10970. o 0 0 6 18643. 19478. 1185. o 0 2 6 335612. 329985. 2081. o 2 2 6 1038650. 983092. 6658. o -2 2 6 1053840. 997827. 5686. o 0 4 6 3754060. 3970550. 12097. o 2 4 6 2857020. 2775440. 9486. o -2 4 6 2856310. 2795450. 9562. o 4 4 6 2512100. 2452630. 13138. o -4 4 6 2500240. 2428550. 14874. o 0 6 6 65130800. 65502400. 258190. o 2 6 6 3120760. 3065820. 14318. o -2 6 6 3128550. 3081070. 16516. o 4 6 6 1673380. 1579900. 9961. o -4 6 6 1705320. 1584810. 10562. o 6 6 6 2005800. 1895800. 18064. o -6 6 6 2021690. 1876260. 23089. o 1 1 7 779041. 886008. 5742. o -1 1 7 780208. 888105. 5668. o 1 3 7 29150. 41995. 963. o -1 3 7 30018. 42958. 815. o 3 3 7 330468. 305202. 3489. o -3 3 7 328722. 301783. 2821. o 1 5 7 159128. 147083. 1409. o -1 5 7 162455. 149607. 1557. o 3 5 7 69940. 64601. 1111. o -3 5 7 71076. 64750. 1037. o 5 5 7 46632. 45552. 1704. o -5 5 7 48589. 44590. 1852. o 1 7 7 52493. 55258. 1481. o -1 7 7 52216. 49184. 1630. o 3 7 7 41553. 49254. 1555. o -3 7 7 40710. 47624. 1704. o 5 7 7 527674. 529320. 5422. o -5 7 7 527087. 528204. 5570. o 7 7 7 1720350. 1765440. 21814. o -7 7 7 1715090. 1728340. 22560. o 0 0 8 3530010. 3501090. 26049. o 0 2 8 6876910. 6531710. 22089. o 2 2 8 12136600. 12400200. 57532. o -2 2 8 12134200. 12424500. 57450. o 0 4 8 4. 4295. 740. o 2 4 8 383810. 402934. 2673. o -2 4 8 376316. 397196. 2673. o 4 4 8 1501640. 1504570. 9720. o -4 4 8 1461600. 1478770. 8447. o 0 6 8 191539. 179042. 1853. o 2 6 8 114796. 122191. 1556. o -2 6 8 107892. 113146. 1556. o 4 6 8 260033. 257855. 2447. o -4 6 8 254034. 252062. 2299. o 6 6 8 63063. 61924. 2222. o -6 6 8 63618. 59925. 2074. o 0 8 8 3446820. 3379400. 17510. o 2 8 8 418928. 344887. 3934. o -2 8 8 402576. 338845. 4527. o 4 8 8 2839710. 2682140. 14278. o -4 8 8 2837900. 2751930. 19087. o 6 8 8 3326520. 3240620. 19865. o -6 8 8 3355730. 3246490. 19792. o 8 8 8 13478400. 13958700. 110684. o -8 8 8 13506500. 13582200. 120432. o 1 1 9 5637. 8220. 1111. o -1 1 9 5399. 5702. 1037. o 1 3 9 377146. 417420. 2969. o -1 3 9 380408. 415202. 3118. o 3 3 9 68866. 72820. 1926. o -3 3 9 66873. 67412. 1778. o 1 5 9 59004. 58296. 1111. o -1 5 9 58500. 59037. 1333. o 3 5 9 11488. 9997. 741. o -3 5 9 11421. 7775. 741. o 5 5 9 11734. 10886. 1111. o -5 5 9 11508. 12515. 1185. o 1 7 9 41498. 43550. 1037. o -1 7 9 43051. 46438. 1185. o 3 7 9 42027. 37846. 1111. o -3 7 9 43379. 37550. 1185. o 5 7 9 10878. 14958. 1111. o -5 7 9 10500. 11552. 963. o 7 7 9 78459. 98740. 2889. o -7 7 9 79225. 92593. 2519. o 1 9 9 31530. 39325. 1629. o -1 9 9 33110. 40584. 1777. o 3 9 9 62547. 86142. 2296. o -3 9 9 67919. 93774. 2963. o 5 9 9 302650. 281764. 4375. o -5 9 9 299696. 280203. 4523. o 7 9 9 509140. 561816. 6901. o -7 9 9 513309. 559452. 7718. o 9 9 9 167317. 136706. 7928. o -9 9 9 161223. 133591. 8965. o 0 0 10 1241980. 1369080. 14106. o 0 2 10 135032. 101159. 1630. o 2 2 10 1276570. 1206550. 8507. o -2 2 10 1277790. 1223270. 9030. o 0 4 10 107421. 149669. 1926. o 2 4 10 1239350. 1173250. 5892. o -2 4 10 1240430. 1180640. 6712. o 4 4 10 913524. 959546. 7739. o -4 4 10 929432. 982255. 7294. o 0 6 10 331879. 323349. 2819. o 2 6 10 129193. 139971. 1778. o -2 6 10 130196. 137304. 1852. o 4 6 10 112799. 118321. 1852. o -4 6 10 104154. 105128. 1556. o 6 6 10 1672390. 1789720. 13658. o -6 6 10 1665560. 1773020. 11941. o 0 8 10 187156. 210188. 2223. o 2 8 10 266960. 314510. 2966. o -2 8 10 266639. 313768. 3188. o 4 8 10 18118. 25844. 1185. o -4 8 10 17561. 22660. 1185. o 6 8 10 438176. 422057. 3784. o -6 8 10 442093. 412420. 3932. o 8 8 10 1227080. 1092780. 10269. o -8 8 10 1231330. 1082090. 10642. o 0 10 10 7128430. 7247310. 39243. o 2 10 10 1760620. 1704360. 12460. o -2 10 10 1752420. 1708040. 13578. o 4 10 10 1306870. 1293360. 10572. o -4 10 10 1332330. 1311070. 12062. o 6 10 10 114486. 110158. 3111. o -6 10 10 105108. 98524. 3185. o 8 10 10 513916. 605011. 8383. o -8 10 10 523834. 621282. 8977. o 10 10 10 1186340. 1128230. 24611. o -10 10 10 1213210. 1164020. 20598. o 1 1 11 532104. 558448. 5570. o -1 1 11 532147. 567064. 5348. o 1 3 11 11482. 11256. 963. o -1 3 11 10705. 8146. 963. o 3 3 11 246351. 239412. 3485. o -3 3 11 248570. 242973. 3930. o 1 5 11 153610. 147841. 1927. o -1 5 11 151886. 143097. 2223. o 3 5 11 2798. 3925. 889. o -3 5 11 2722. 2814. 963. < 5 5 11 375160. 329652. 4377. o -5 5 11 370632. 331202. 3783. o 1 7 11 124828. 118027. 1852. o -1 7 11 121298. 113283. 1852. o 3 7 11 35084. 35770. 1185. o -3 7 11 34734. 35400. 1185. o 5 7 11 172037. 171030. 2445. o -5 7 11 170416. 169769. 2149. o 7 7 11 157193. 137743. 3631. o -7 7 11 160746. 144191. 3557. o 1 9 11 163362. 177986. 2371. o -1 9 11 164210. 176283. 2445. o 3 9 11 66481. 60736. 1704. o -3 9 11 64919. 58958. 1704. o 5 9 11 94685. 99780. 2074. o -5 9 11 95133. 101113. 2222. o 7 9 11 41427. 33549. 1629. o -7 9 11 39821. 30364. 1555. o 9 9 11 6288. 10367. 2296. o -9 9 11 5711. 4591. 1999. < 1 11 11 179440. 160572. 3853. o -1 11 11 184585. 160131. 3705. o 3 11 11 71556. 78363. 3185. o -3 11 11 71955. 82807. 2963. o 5 11 11 393856. 353127. 5932. o -5 11 11 399954. 362849. 6081. o 7 11 11 35689. 35251. 2518. o -7 11 11 37667. 34584. 2666. o 9 11 11 34715. 35917. 2962. o -9 11 11 34722. 27400. 2814. o 11 11 11 140818. 146233. 9186. o -11 11 11 137010. 147046. 9038. o 0 0 12 20371100. 20066700. 140394. o 0 2 12 387379. 378393. 3339. o 2 2 12 632666. 649026. 6686. o -2 2 12 652203. 653399. 6241. o 0 4 12 30169. 27401. 1185. o 2 4 12 10390. 8960. 1037. o -2 4 12 9122. 5776. 1037. o 4 4 12 2148140. 2097600. 13911. o -4 4 12 2154200. 2086590. 14959. o 0 6 12 744143. 721543. 4978. o 2 6 12 494109. 502651. 3711. o -2 6 12 483252. 485187. 4156. o 4 6 12 3305860. 3344910. 14199. o -4 6 12 3288390. 3319190. 13371. o 6 6 12 7936430. 8603480. 48042. o -6 6 12 7852530. 8322340. 45273. o 0 8 12 1519. 4443. 1037. o 2 8 12 1376670. 1312730. 7224. o -2 8 12 1407860. 1343520. 7449. o 4 8 12 511868. 500641. 4452. o -4 8 12 504874. 494691. 4229. o 6 8 12 945187. 978794. 7135. o -6 8 12 944907. 977975. 7060. o 8 8 12 327146. 301807. 6153. o -8 8 12 328072. 324197. 5857. o 0 10 12 38637. 85611. 2074. o 2 10 12 466959. 443452. 4228. o -2 10 12 479701. 463800. 4599. o 4 10 12 516033. 494630. 4897. o -4 10 12 511144. 491802. 4822. o 6 10 12 41475. 35178. 1777. o -6 10 12 46942. 37992. 1926. o 8 10 12 282129. 272534. 4151. o -8 10 12 278034. 262821. 4076. o 10 10 12 101773. 91996. 4148. o -10 10 12 107533. 97183. 4222. o 0 12 12 4710800. 5360110. 35084. o 2 12 12 2818690. 2986950. 24006. o -2 12 12 2834230. 3066910. 21988. o 4 12 12 864474. 861287. 10472. o -4 12 12 886504. 862021. 10770. o 6 12 12 560896. 576570. 8606. o -6 12 12 564692. 585406. 8902. o 8 12 12 73145. 75546. 3555. o -8 12 12 66323. 67915. 3555. o 10 12 12 805701. 801217. 12470. o -10 12 12 799795. 812114. 13138. o 12 12 12 3631240. 3637960. 57088. o -12 12 12 3553390. 3695950. 57449. o 1 1 13 1799. 4813. 1481. o -1 1 13 1530. 5702. 1259. o 1 3 13 11140. 13996. 1111. o -1 3 13 10738. 13996. 1111. o 3 3 13 350963. 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19 35388. 35694. 5332. o 9 15 19 1535. 8145. 3850. < -9 15 19 1511. 8293. 4591. < 1 17 19 9251. 2073. 6590. < -1 17 19 10173. 6887. 8516. < 3 17 19 10537. 8145. 6738. < 5 17 19 67152. 61617. 13849. o -5 17 19 69674. 84206. 15404. o 0 0 20 54546. 41991. 4518. o 0 2 20 643138. 605304. 6529. o 2 2 20 646710. 694406. 10164. o -2 2 20 627197. 663208. 10386. o 0 4 20 211691. 206571. 3927. o 2 4 20 649984. 651068. 6899. o -2 4 20 643595. 667006. 7344. o 4 4 20 2682400. 2866900. 23579. o -4 4 20 2635690. 2808840. 24471. o 0 6 20 50903. 66356. 2740. o 2 6 20 252155. 234379. 4224. o -2 6 20 247000. 226743. 4001. o 4 6 20 120537. 108441. 3111. o -4 6 20 114702. 101921. 2889. o 6 6 20 343792. 368288. 8820. o -6 6 20 335176. 363832. 7708. o 0 8 20 1088520. 971019. 9507. o 2 8 20 97724. 122877. 3555. o -2 8 20 95109. 119617. 3333. o 4 8 20 386231. 411024. 6078. o -4 8 20 387578. 409692. 5856. o 6 8 20 68805. 66358. 2888. o -6 8 20 70836. 61174. 2740. o 8 8 20 216406. 225749. 6890. o -8 8 20 214419. 202855. 6816. o 0 10 20 305986. 312587. 5410. o 2 10 20 650792. 743096. 8975. o -2 10 20 668175. 764345. 8753. o 4 10 20 597566. 595168. 8306. o -4 10 20 599791. 616680. 7639. o 6 10 20 3312. 10144. 1925. o -6 10 20 3339. 4961. 1999. < 8 10 20 60490. 69393. 3110. o -8 10 20 60937. 62209. 3185. o 10 10 20 87552. 101837. 5555. o -10 10 20 78648. 78653. 5184. o 0 12 20 228330. 224273. 5409. o 2 12 20 93510. 86360. 3481. o -2 12 20 98210. 92656. 3629. o 4 12 20 18560. 22882. 2370. o -4 12 20 17179. 19845. 2370. o 6 12 20 114369. 140804. 4074. o -6 12 20 118053. 140287. 4444. o 8 12 20 46512. 64724. 3407. o -8 12 20 42170. 50876. 3703. o 10 12 20 103304. 108802. 7110. o -10 12 20 98042. 98728. 5555. o 12 12 20 323135. 278188. 27270. o -12 12 20 312159. 276402. 14672. o 0 14 20 54512. 51099. 3110. o 2 14 20 328546. 324222. 6892. o -2 14 20 334247. 342828. 6818. o 4 14 20 28946. 45246. 3480. o -4 14 20 29866. 49837. 3777. o 6 14 20 81479. 66656. 4666. o -6 14 20 79600. 65989. 4962. o 8 14 20 938. 19919. 5924. o -8 14 20 1262. 10070. 5479. < 10 14 20 175354. 152675. 14297. o -10 14 20 165507. 112300. 17704. o 0 16 20 12087. 5998. 6220. < 2 16 20 12970. 11033. 6664. < -2 16 20 12087. 14736. 6590. < 4 16 20 112586. 95472. 11110. o -4 16 20 106716. 125172. 17702. o 6 16 20 5290. 8960. 8812. < -8 16 20 131194. 162658. 19851. o 1 1 21 1127. 6590. 2370. < -1 1 21 1138. 8293. 2444. o 1 3 21 10998. 8071. 1703. o -1 3 21 10999. 10071. 1703. o 3 3 21 38421. 45988. 3184. o -3 3 21 35017. 40582. 3258. o 1 5 21 119189. 104515. 3111. o -1 5 21 119500. 109922. 3333. o 3 5 21 84121. 70657. 2666. o -3 5 21 82071. 73249. 2666. o 5 5 21 20903. 16069. 2888. o -5 5 21 21179. 18291. 2592. o 1 7 21 108254. 109473. 3481. o -1 7 21 110150. 122362. 3481. o 3 7 21 25868. 25696. 2148. o -3 7 21 25924. 25400. 2073. o 5 7 21 20388. 22363. 2370. o -5 7 21 20226. 21697. 1925. o 7 7 21 70656. 66432. 4221. o -7 7 21 71214. 64285. 3851. o 1 9 21 66532. 65543. 2962. o -1 9 21 68946. 64507. 2962. o 3 9 21 23335. 27621. 2370. o -3 9 21 26154. 32361. 2296. o 5 9 21 34771. 31769. 2666. o -5 9 21 34398. 29325. 2444. o 7 9 21 30295. 23549. 2296. o -7 9 21 30986. 22512. 2296. o 9 9 21 54410. 88202. 4888. o -9 9 21 51213. 75760. 5110. o 1 11 21 10371. 11033. 2370. o -1 11 21 10312. 10737. 2221. o 3 11 21 83416. 75766. 3481. o -3 11 21 83601. 79840. 3333. o 5 11 21 91260. 94950. 3629. o -5 11 21 91256. 98875. 3629. o 7 11 21 57600. 46582. 3481. o -7 11 21 57513. 46360. 3259. o 9 11 21 68145. 65468. 4666. o -9 11 21 66172. 57544. 4444. o 11 11 21 90985. 116501. 12739. o -11 11 21 91636. 101170. 11332. o 1 13 21 51672. 48063. 3851. o -1 13 21 52472. 51914. 3777. o 3 13 21 11877. 18734. 3702. o -3 13 21 12598. 21030. 3406. o 5 13 21 90232. 98578. 5629. o -5 13 21 89932. 90728. 5851. o 7 13 21 84384. 99540. 8591. o -7 13 21 85115. 78136. 8591. o 9 13 21 43375. 60873. 14070. o -9 13 21 42425. 37916. 12589. o 1 15 21 13935. 10293. 6516. < -1 15 21 14148. 11552. 6368. < 3 15 21 5720. 8219. 6442. < -3 15 21 5149. 17697. 5554. o 5 15 21 73264. 67839. 9183. o -5 15 21 70753. 84576. 11109. o 0 0 22 3052. 6664. 3258. < 0 2 22 449142. 473070. 6747. o 2 2 22 80150. 90209. 4592. o -2 2 22 75136. 81542. 4740. o 0 4 22 195391. 234852. 4964. o 2 4 22 387590. 371583. 5633. o -2 4 22 392597. 372848. 5930. o 4 4 22 735391. 896306. 13354. o -4 4 22 752303. 911556. 14171. o 0 6 22 197013. 172916. 4223. o 2 6 22 342048. 376868. 6226. o -2 6 22 341777. 380722. 6300. o 4 6 22 257425. 265785. 5631. o -4 6 22 270438. 290691. 5187. o 6 6 22 309868. 317322. 8596. o -6 6 22 317070. 336596. 7559. o 0 8 22 31430. 57021. 2814. o 2 8 22 202845. 167878. 4519. o -2 8 22 200407. 166988. 4297. o 4 8 22 83682. 92652. 3999. o -4 8 22 88533. 104059. 3407. o 6 8 22 2521. 8367. 2147. o -6 8 22 2311. 6294. 2073. o 8 8 22 290240. 303145. 9114. o -8 8 22 278072. 271570. 7410. o 0 10 22 1057040. 1130750. 12102. o 2 10 22 341467. 410499. 7115. o -2 10 22 336703. 401453. 6670. o 4 10 22 303883. 252766. 6002. o -4 10 22 308673. 267738. 5780. o 6 10 22 124967. 154954. 6518. o -6 10 22 121607. 145102. 5111. o 8 10 22 182138. 167050. 6519. o -8 10 22 182271. 160087. 7408. o 10 10 22 151594. 136592. 9185. o -10 10 22 161234. 127262. 17852. o 0 12 22 27436. 22956. 3703. o 2 12 22 57657. 57987. 5406. o -2 12 22 52914. 63911. 5036. o 4 12 22 395517. 436262. 14008. o -4 12 22 396462. 433446. 11044. o 6 12 22 528644. 525888. 17720. o -6 12 22 510474. 520601. 12752. o 8 12 22 144057. 133701. 18740. o -2 14 22 75724. 45473. 11035. o 4 14 22 23341. 8738. 8812. < -4 14 22 23945. 16736. 6961. < 1 1 23 14221. 15180. 2888. o -1 1 23 15063. 13773. 2740. o 1 3 23 3292. 7109. 2073. o -1 3 23 3749. 5924. 1999. < 3 3 23 121513. 116883. 5111. o -3 3 23 122228. 114587. 5703. o 1 5 23 18874. 23696. 2296. o -1 5 23 17837. 20808. 2222. o 3 5 23 13769. 20290. 2370. o -3 5 23 14157. 21696. 2296. o 5 5 23 10677. 6887. 3110. < -5 5 23 11493. 10293. 2814. o 1 7 23 25341. 28288. 2444. o -1 7 23 24628. 27621. 2370. o 3 7 23 25847. 32805. 2962. o -3 7 23 24828. 36804. 2740. o 5 7 23 28245. 22290. 2814. o -5 7 23 26564. 20364. 2296. o 7 7 23 22185. 25177. 4147. o -7 7 23 24127. 22956. 3777. o 1 9 23 26683. 36656. 2740. o -1 9 23 26636. 39914. 2814. o 3 9 23 23499. 19253. 3036. o -3 9 23 23341. 28214. 2592. o 5 9 23 39399. 46506. 5036. o -5 9 23 40229. 43766. 3555. o 7 9 23 1719. -4591. 3702. < -7 9 23 1429. 296. 3258. < 9 9 23 18014. 17994. 5258. o 1 11 23 9992. 6368. 3999. < -1 11 23 9949. 4443. 3999. < 3 11 23 43210. 41174. 5998. o -3 11 23 43505. 50653. 5110. o 5 11 23 12625. 5998. 4739. < -5 11 23 13809. 18734. 5258. o 7 11 23 41475. 26882. 12367. < 0 0 24 77257. 95391. 7554. o 0 2 24 122548. 129770. 4444. o 2 2 24 121357. 131474. 5703. o -2 2 24 126696. 132142. 6148. o 0 4 24 166815. 152601. 4667. o 2 4 24 165729. 160378. 4593. o -2 4 24 156797. 164301. 4815. o 4 4 24 69176. 73171. 4962. o -4 4 24 73845. 80282. 4962. o 0 6 24 4371. 3776. 2073. < 2 6 24 97703. 117985. 4592. o -2 6 24 96670. 112430. 4222. o 4 6 24 212323. 218331. 7483. o -4 6 24 209398. 233146. 5927. o 6 6 24 46470. 29770. 5998. o -6 6 24 47819. 41915. 5702. o 0 8 24 1270. 3184. 2814. < 2 8 24 286019. 237264. 8225. o -2 8 24 303498. 234532. 6669. o 4 8 24 51274. 48433. 5702. o -4 8 24 45022. 35546. 3481. o 6 8 24 216440. 219442. 10965. o -6 8 24 221580. 207220. 8298. o 8 8 24 165161. 193931. 19852. o 0 10 24 118014. 114361. 7777. o 2 10 24 40994. 26067. 5924. o -2 10 24 44114. 43840. 7331. o 4 10 24 59142. 50729. 7480. o -4 10 24 58143. 51988. 9331. o 6 10 24 243298. 207081. 24450. o 1 1 25 20294. 29324. 5924. o -1 1 25 20485. 27991. 4665. o 1 3 25 22750. 23844. 2962. o -1 3 25 22865. 21179. 3184. o 3 3 25 50102. 76500. 7554. o -3 3 25 51144. 74352. 5628. o 1 5 25 131442. 133105. 5703. o -1 5 25 128014. 127400. 5852. o 3 5 25 17063. 14514. 4073. o -3 5 25 17915. 20068. 3332. o -5 5 25 26204. 16514. 8886. < 1 7 25 60128. 63319. 5480. o -1 7 25 62388. 60209. 4888. o 3 7 25 19131. 33174. 6294. o -3 7 25 19868. 29694. 4073. o 5 7 25 1881. 666. 5257. < -5 7 25 1969. 1555. 7405. < 1 9 25 11367. 12662. 10293. < -1 9 25 10947. 25399. 10885. < 3 9 25 19468. 28583. 11182. < -3 9 25 18342. 31842. 7923. o 0 0 26 133575. 192288. 21851. o 0 2 26 432809. 367804. 13120. o 2 2 26 20233. 19772. 11256. < -2 2 26 19463. 20586. 6961. < 0 4 26 151264. 129037. 7333. o 2 4 26 161404. 143781. 18963. o -2 4 26 169076. 153932. 11334. o data_Id _database_code_depnum_ccdc_archive 'CCDC 885899' #TrackingRef 'NiCd6.26 C6.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd82.96 Ni13.252' _chemical_formula_weight 10103.3 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_space_group_name_Hall 'F -4;2;3' _symmetry_Int_Tables_number 216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 x,y+1/2,z+1/2 26 -x,-y+1/2,z+1/2 27 -x,y+1/2,-z+1/2 28 x,-y+1/2,-z+1/2 29 z,x+1/2,y+1/2 30 z,-x+1/2,-y+1/2 31 -z,-x+1/2,y+1/2 32 -z,x+1/2,-y+1/2 33 y,z+1/2,x+1/2 34 -y,z+1/2,-x+1/2 35 y,-z+1/2,-x+1/2 36 -y,-z+1/2,x+1/2 37 y,x+1/2,z+1/2 38 -y,-x+1/2,z+1/2 39 y,-x+1/2,-z+1/2 40 -y,x+1/2,-z+1/2 41 x,z+1/2,y+1/2 42 -x,z+1/2,-y+1/2 43 -x,-z+1/2,y+1/2 44 x,-z+1/2,-y+1/2 45 z,y+1/2,x+1/2 46 z,-y+1/2,-x+1/2 47 -z,y+1/2,-x+1/2 48 -z,-y+1/2,x+1/2 49 x+1/2,y,z+1/2 50 -x+1/2,-y,z+1/2 51 -x+1/2,y,-z+1/2 52 x+1/2,-y,-z+1/2 53 z+1/2,x,y+1/2 54 z+1/2,-x,-y+1/2 55 -z+1/2,-x,y+1/2 56 -z+1/2,x,-y+1/2 57 y+1/2,z,x+1/2 58 -y+1/2,z,-x+1/2 59 y+1/2,-z,-x+1/2 60 -y+1/2,-z,x+1/2 61 y+1/2,x,z+1/2 62 -y+1/2,-x,z+1/2 63 y+1/2,-x,-z+1/2 64 -y+1/2,x,-z+1/2 65 x+1/2,z,y+1/2 66 -x+1/2,z,-y+1/2 67 -x+1/2,-z,y+1/2 68 x+1/2,-z,-y+1/2 69 z+1/2,y,x+1/2 70 z+1/2,-y,-x+1/2 71 -z+1/2,y,-x+1/2 72 -z+1/2,-y,x+1/2 73 x+1/2,y+1/2,z 74 -x+1/2,-y+1/2,z 75 -x+1/2,y+1/2,-z 76 x+1/2,-y+1/2,-z 77 z+1/2,x+1/2,y 78 z+1/2,-x+1/2,-y 79 -z+1/2,-x+1/2,y 80 -z+1/2,x+1/2,-y 81 y+1/2,z+1/2,x 82 -y+1/2,z+1/2,-x 83 y+1/2,-z+1/2,-x 84 -y+1/2,-z+1/2,x 85 y+1/2,x+1/2,z 86 -y+1/2,-x+1/2,z 87 y+1/2,-x+1/2,-z 88 -y+1/2,x+1/2,-z 89 x+1/2,z+1/2,y 90 -x+1/2,z+1/2,-y 91 -x+1/2,-z+1/2,y 92 x+1/2,-z+1/2,-y 93 z+1/2,y+1/2,x 94 z+1/2,-y+1/2,-x 95 -z+1/2,y+1/2,-x 96 -z+1/2,-y+1/2,x _cell_length_a 19.7356(5) _cell_length_b 19.7356(5) _cell_length_c 19.7356(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7686.9(3) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 3433 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 28.74 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 8.7273 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 17412 _exptl_absorpt_coefficient_mu 25.513 _exptl_crystal_description ? _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.4 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 11321 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 28.8 _diffrn_reflns_theta_full 27.82 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0204 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 983 _reflns_number_gt 881 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_gt 0.1058 _refine_ls_R_factor_all 0.0476 _refine_ls_wR_factor_all 0.1084 _refine_ls_goodness_of_fit_all 1.69 _refine_ls_goodness_of_fit_gt 1.75 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 983 _refine_ls_number_parameters 81 _refine_ls_number_restraints 0 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0484 _refine_ls_shift/su_mean 0.0023 _refine_diff_density_max 2.94 _refine_diff_density_min -2.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd11 Cd 0.11337(11) 0 0 Uani 0.0237(5) 24 1 d . . . Ni12 Ni 0.09549(11) 0.09549(11) 0.09549(11) Uani 0.0107(4) 16 1 d . . . Cd13 Cd 0.14766(7) 0.14766(7) 0.97371(9) Uani 0.0311(4) 48 1 d . . . Ni20 Ni 0.25 0.25 0.25 Uani 0.0154(19) 4 0.77(3) d . . . Cd21 Cd 0.17358(9) 0.17358(9) 0.17358(9) Uani 0.0339(4) 16 1 d . . . Cd22 Cd 0.33020(7) 0.33020(7) 0.33020(7) Uani 0.0172(3) 16 1 d . . . Cd23 Cd 0.25 0.25 0.06525(14) Uani 0.0398(6) 24 1 d . . . Cd24 Cd 0.07373(6) 0.07373(6) 0.23085(7) Uani 0.0253(3) 48 1 d . . . Cd30 Cd 0.4838(7) 0.4838(7) 0.4838(7) Uani 0.034(4) 16 0.125(8) d . . . Cd31 Cd 0.3806(5) 0 0 Uani 0.040(2) 24 0.81(2) d . . . Cd31a Cd 0.3384(12) 0 0 Uani 0.023(4) 24 0.21(2) d . . . Ni32 Ni 0.59366(13) 0.59366(13) 0.59366(13) Uani 0.0193(5) 16 1 d . . . Cd33 Cd 0.14766(6) 0.14766(6) 0.47759(8) Uani 0.0218(3) 48 1 d . . . Cd40 Cd 0.7332(8) 0.7332(8) 0.7332(8) Uiso 0.036(9) 16 0.106(9) d . . . Cd41 Cd 0.6828(4) 0.6828(4) 0.6828(4) Uiso 0.037(3) 16 0.44(2) d . . . Cd41a Cd 0.7008(6) 0.7008(6) 0.7008(6) Uiso 0.028(5) 16 0.27(2) d . . . Ni42 Ni 0.83585(12) 0.83585(12) 0.83585(12) Uani 0.0198(8) 16 0.77(2) d . . . Cd42 Cd 0.83585(12) 0.83585(12) 0.83585(12) Uani 0.0198(8) 16 0.23(2) d . . . Ni43 Ni 0.75 0.75 0.57732(15) Uani 0.0338(8) 24 0.24(2) d . . . Cd43 Cd 0.75 0.75 0.57732(15) Uani 0.0338(8) 24 0.76(2) d . . . Cd44 Cd 0.4191(3) 0.4191(3) 0.73286(19) Uiso 0.0191(13) 48 0.498(15) d . . . Cd44a Cd 0.4016(3) 0.4016(3) 0.7254(2) Uiso 0.0189(13) 48 0.464(16) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd11 Cd 0.0291(12) 0.0211(7) 0.0211(7) 0 0 -0.0108(9) Ni12 Ni 0.0107(8) 0.0107(8) 0.0107(8) -0.0009(8) -0.0009(8) -0.0009(8) Cd13 Cd 0.0296(6) 0.0296(6) 0.0342(9) 0.0104(7) 0.0159(6) 0.0159(6) Ni20 Ni 0.015(3) 0.015(3) 0.015(3) 0 0 0 Cd21 Cd 0.0339(7) 0.0339(7) 0.0339(7) -0.0057(7) -0.0057(7) -0.0057(7) Cd22 Cd 0.0172(5) 0.0172(5) 0.0172(5) -0.0018(6) -0.0018(6) -0.0018(6) Cd23 Cd 0.0430(10) 0.0430(10) 0.0336(13) 0.0227(13) 0 0 Cd24 Cd 0.0308(5) 0.0308(5) 0.0144(7) 0.0009(7) -0.0025(4) -0.0025(4) Cd30 Cd 0.034(8) 0.034(8) 0.034(8) 0.000(5) 0.000(5) 0.000(5) Cd31 Cd 0.076(6) 0.0219(13) 0.0219(13) 0 0 0.0036(12) Cd31a Cd 0.022(11) 0.023(4) 0.023(4) 0 0 0.005(4) Ni32 Ni 0.0193(9) 0.0193(9) 0.0193(9) 0.0057(11) 0.0057(11) 0.0057(11) Cd33 Cd 0.0220(5) 0.0220(5) 0.0213(8) 0.0053(6) 0.0067(4) 0.0067(4) Ni42 Ni 0.0198(14) 0.0198(14) 0.0198(14) 0.0024(9) 0.0024(9) 0.0024(9) Cd42 Cd 0.0198(14) 0.0198(14) 0.0198(14) 0.0024(9) 0.0024(9) 0.0024(9) Ni43 Ni 0.0285(11) 0.0285(11) 0.0443(18) 0.0062(12) 0 0 Cd43 Cd 0.0285(11) 0.0285(11) 0.0443(18) 0.0062(12) 0 0 loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 2 17873. 19782. 1769. o 2 2 2 6685. 15086. 2247. o -2 2 2 4920. 14964. 1736. o 1 1 3 499. 1758. 1402. < -1 1 3 362. 1825. 1046. < 1 3 3 3205. 4328. 1246. o -1 3 3 2480. 4550. 1157. o 3 3 3 4544. 4851. 2915. < -3 3 3 5189. 5118. 2292. < 0 0 4 173740. 188703. 4183. o 0 2 4 7526. 9268. 834. o 2 2 4 61960. 70215. 1947. o -2 2 4 59857. 64151. 1825. o 0 4 4 541906. 598175. 5029. o 2 4 4 112844. 131172. 2859. o -2 4 4 114955. 131506. 2893. o 4 4 4 3207070. 3281040. 45838. o -4 4 4 3228370. 3218040. 36737. o 1 1 5 21848. 21651. 1736. o -1 1 5 23136. 20572. 1402. o 1 3 5 12676. 11771. 1124. o -1 3 5 12257. 9279. 1135. o 3 3 5 124706. 121849. 3749. o -3 3 5 122908. 114539. 2893. o 1 5 5 814488. 748494. 6486. o -1 5 5 814263. 745758. 7365. o 3 5 5 26478. 44970. 3149. o -3 5 5 25937. 37227. 2737. o 5 5 5 1141570. 1078260. 26880. o -5 5 5 1153950. 1045080. 17156. o 0 0 6 13917. 18224. 3149. o 0 2 6 326394. 335285. 3193. o 2 2 6 1060540. 1064840. 8901. o -2 2 6 1076060. 1014270. 7376. o 0 4 6 3727380. 4068220. 12416. o 2 4 6 2760560. 2824840. 11181. o -2 4 6 2759640. 2810150. 11026. o 4 4 6 2429470. 2421020. 18012. o -4 4 6 2417020. 2419120. 16132. o 0 6 6 64991000. 63879700. 199908. o 2 6 6 3175510. 3201290. 17434. o -2 6 6 3183080. 3135360. 19793. o 4 6 6 1638460. 1615100. 17545. o -4 6 6 1671300. 1561380. 14386. o 6 6 6 1998510. 1947010. 40308. o -6 6 6 2013070. 1976300. 32142. o 1 1 7 713802. 810721. 8189. o -1 1 7 715007. 790216. 7799. o 1 3 7 29598. 40831. 1947. o -1 3 7 30266. 40208. 1558. o 3 3 7 380168. 365970. 6064. o -3 3 7 377769. 356702. 4929. o 1 5 7 149861. 151221. 2548. o -1 5 7 153112. 148540. 2770. o 3 5 7 87709. 87070. 2648. o -3 5 7 89027. 75811. 2292. o 5 5 7 49020. 50121. 3560. o -5 5 7 51021. 46728. 3460. o 1 7 7 50635. 49877. 3238. o -1 7 7 50440. 50055. 3238. o 3 7 7 31600. 34045. 2781. o -3 7 7 31027. 34456. 2915. o 5 7 7 519706. 509959. 10547. o -5 7 7 519617. 509992. 9490. o 7 7 7 1568040. 1571980. 38428. o -7 7 7 1562240. 1600570. 30685. o 0 0 8 3266700. 3410360. 51456. o 0 2 8 7019130. 6709390. 24788. o 2 2 8 12002400. 12530200. 55751. o -2 2 8 11995900. 12381100. 42167. o 0 4 8 1527. 4172. 1368. o 2 4 8 369548. 392271. 4740. o -2 4 8 362693. 391781. 3994. o 4 4 8 1530150. 1525040. 15487. o -4 4 8 1489740. 1572080. 12795. o 0 6 8 183653. 173884. 3171. o 2 6 8 110471. 108609. 2859. o -2 6 8 103669. 124586. 2904. o 4 6 8 272997. 261989. 4817. o -4 6 8 266826. 267106. 4016. o 6 6 8 49629. 51546. 3716. o -6 6 8 50070. 54672. 3894. o 0 8 8 3301680. 3356450. 20983. o 2 8 8 396421. 311632. 6731. o -2 8 8 380993. 338422. 7421. o 4 8 8 2717490. 2689040. 24521. o -4 8 8 2717690. 2627060. 19715. o 6 8 8 3352140. 3242370. 30473. o -6 8 8 3381680. 3272570. 27036. o 8 8 8 13168200. 13344500. 150920. o -8 8 8 13192300. 13438300. 120425. o 1 1 9 17440. 14897. 3282. o -1 1 9 16936. 21039. 3115. o 1 3 9 396100. 434693. 5407. o -1 3 9 398904. 420864. 4250. o 3 3 9 63137. 64540. 3872. o -3 3 9 60907. 62504. 2581. o 1 5 9 51112. 51768. 2292. o -1 5 9 50572. 52102. 2003. o 3 5 9 13708. 13529. 2203. o -3 5 9 13830. 8367. 1546. o 5 5 9 10844. 9090. 3327. < -5 5 9 10626. 4384. 2270. < 1 7 9 41924. 46294. 2437. o -1 7 9 43587. 43413. 2392. o 3 7 9 46161. 45616. 2603. o -3 7 9 47725. 41210. 2236. o 5 7 9 6788. 7510. 2214. o -5 7 9 6493. 7310. 1758. o 7 7 9 79173. 97528. 6230. o -7 7 9 79678. 90163. 4550. o 1 9 9 28972. 39552. 3772. o -1 9 9 29987. 39129. 3215. o 3 9 9 52589. 73252. 4550. o -3 9 9 57416. 69191. 4039. o 5 9 9 303538. 290025. 9390. o -5 9 9 300573. 267062. 7154. o 7 9 9 540675. 546729. 14463. o -7 9 9 544503. 548699. 10380. o 9 9 9 164877. 120225. 14085. o -9 9 9 158221. 128580. 10569. o 0 0 10 1252330. 1318290. 26368. o 0 2 10 103049. 73708. 3160. o 2 2 10 1264780. 1226730. 13840. o -2 2 10 1265820. 1196230. 10981. o 0 4 10 108694. 134377. 3126. o 2 4 10 1213950. 1211170. 9668. o -2 4 10 1215300. 1161580. 7710. o 4 4 10 925749. 984994. 12906. o -4 4 10 940728. 929020. 9735. o 0 6 10 310585. 287900. 4105. o 2 6 10 140838. 140173. 3683. o -2 6 10 141870. 143578. 3360. o 4 6 10 114760. 115507. 3783. o -4 6 10 106281. 113138. 2993. o 6 6 10 1659590. 1695040. 19281. o -6 6 10 1652750. 1696440. 15999. o 0 8 10 158451. 183419. 4139. o 2 8 10 261737. 274883. 4806. o -2 8 10 261120. 304645. 4706. o 4 8 10 13523. 28626. 2759. o -4 8 10 13066. 17912. 2236. o 6 8 10 430160. 407736. 7399. o -6 8 10 433855. 405299. 6731. o 8 8 10 1224310. 1118760. 21139. o -8 8 10 1228740. 1118910. 16277. o 0 10 10 7020730. 7285240. 42979. o 2 10 10 1698000. 1625070. 18113. o -2 10 10 1691230. 1626450. 16811. o 4 10 10 1278540. 1326770. 21328. o -4 10 10 1302510. 1264630. 14642. o 6 10 10 115591. 101322. 7554. o -6 10 10 106344. 112003. 5785. o 8 10 10 463571. 541089. 15687. o -8 10 10 472510. 533112. 11682. o 10 10 10 1136790. 1079920. 39185. o -10 10 10 1161130. 1078430. 29628. o 1 1 11 554283. 614162. 11337. o -1 1 11 554309. 568703. 10970. o 1 3 11 15648. 13874. 2014. o -1 3 11 14732. 14541. 1869. o 3 3 11 230660. 228890. 6542. o -3 3 11 232978. 231871. 4595. o 1 5 11 145256. 135211. 3649. o -1 5 11 143202. 138538. 3071. o 3 5 11 3343. 8789. 2325. o -3 5 11 3231. 7132. 1736. o 5 5 11 356542. 320621. 8689. o -5 5 11 352350. 325695. 6564. o 1 7 11 136828. 127556. 3616. o -1 7 11 132972. 127367. 3404. o 3 7 11 32836. 35602. 2759. o -3 7 11 32490. 32420. 2181. o 5 7 11 164399. 161101. 5185. o -5 7 11 162831. 159910. 3549. o 7 7 11 171203. 175542. 9123. o -7 7 11 174846. 156973. 6431. o 1 9 11 176103. 175397. 4562. o -1 9 11 176962. 184787. 4239. o 3 9 11 73957. 71572. 3872. o -3 9 11 72226. 68245. 2937. o 5 9 11 76807. 86792. 4951. o -5 9 11 77294. 76923. 3238. o 7 9 11 46985. 38829. 4328. o -7 9 11 45307. 36693. 2804. o 9 9 11 7245. 4873. 5452. < -9 9 11 6597. 9479. 3538. < 1 11 11 178605. 159409. 6186. o -1 11 11 183585. 165106. 5930. o 3 11 11 58048. 72874. 6586. o -3 11 11 58616. 66410. 4573. o 5 11 11 403324. 389367. 13796. o -5 11 11 410148. 360173. 9735. o 7 11 11 32536. 32098. 5919. o -7 11 11 34568. 30229. 4161. o 9 11 11 39265. 25534. 6119. o -9 11 11 39225. 32109. 4194. o 11 11 11 141789. 129125. 15787. o -11 11 11 137853. 134377. 11882. o 0 0 12 19847900. 19388200. 137303. o 0 2 12 387396. 370731. 6764. o 2 2 12 616257. 685256. 12528. o -2 2 12 635481. 600734. 11537. o 0 4 12 30917. 28293. 2348. o 2 4 12 10284. 12739. 2303. o -2 4 12 8951. 9679. 1713. o 4 4 12 2034900. 2051380. 20282. o -4 4 12 2040360. 2009340. 15654. o 0 6 12 784207. 754625. 6987. o 2 6 12 480380. 475280. 6720. o -2 6 12 469924. 487852. 5607. o 4 6 12 3311060. 3311490. 19003. o -4 6 12 3294340. 3308250. 17078. o 6 6 12 7810920. 8249780. 58321. o -6 6 12 7729950. 8268580. 41354. o 0 8 12 2731. 7910. 2403. o 2 8 12 1286010. 1282120. 12327. o -2 8 12 1315930. 1263690. 10213. o 4 8 12 504267. 479419. 7565. o -4 8 12 497811. 485427. 6965. o 6 8 12 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19 43521. 40242. 7699. o -9 9 19 44456. 45526. 5841. o 1 11 19 224472. 233106. 9334. o -1 11 19 220066. 240994. 9691. o 3 11 19 37257. 39641. 5062. o -3 11 19 38662. 37505. 4684. o 5 11 19 21214. 20560. 4940. o -5 11 19 20208. 20360. 4050. o 7 11 19 11030. 19859. 5385. o -7 11 19 11567. 16633. 3694. o 9 11 19 12585. 19014. 5251. o -9 11 19 11868. 17779. 3560. o 11 11 19 126284. 108954. 10681. o -11 11 19 130380. 117310. 8845. o 1 13 19 41458. 47418. 5496. o -1 13 19 40610. 37805. 6141. o 3 13 19 134518. 153758. 8433. o -3 13 19 137432. 129159. 7610. o 5 13 19 163. 12082. 4773. < -5 13 19 144. 1602. 4016. < 7 13 19 87496. 81552. 7165. o -7 13 19 87871. 86358. 6097. o 9 13 19 7802. 12494. 5318. < -9 13 19 8171. 11104. 4183. < 11 13 19 35161. 21039. 6219. o -11 13 19 34552. 18391. 5084. o -13 13 19 68050. 57420. 10369. o 1 15 19 1054. 3660. 5752. < -1 15 19 1048. 8556. 5385. < 3 15 19 1832. 6998. 5396. < -3 15 19 1738. 5518. 6486. < 5 15 19 69840. 87226. 9156. o -5 15 19 69977. 85112. 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645076. 730971. 15320. o -2 10 20 662195. 689005. 17000. o 4 10 20 553719. 546785. 13262. o -4 10 20 555463. 531643. 13674. o 6 10 20 2732. 13618. 4762. < -6 10 20 2382. 6242. 3927. < 8 10 20 59431. 74531. 6831. o -8 10 20 59495. 70126. 5173. o 10 10 20 77900. 77391. 9668. o -10 10 20 69649. 76133. 7577. o 0 12 20 223363. 203990. 9346. o 2 12 20 85248. 89039. 6564. o -2 12 20 89554. 85824. 7132. o 4 12 20 18974. 22263. 4984. o -4 12 20 17327. 17634. 4261. o 6 12 20 117778. 141508. 8656. o -6 12 20 122034. 124130. 7154. o 8 12 20 46395. 56018. 6664. o -8 12 20 42138. 52491. 5062. o 10 12 20 90840. 89629. 7821. o -10 12 20 86258. 95704. 8122. o 12 12 20 299508. 271746. 28960. o -12 12 20 289116. 275406. 23475. o 0 14 20 38453. 32676. 6197. o 2 14 20 287543. 315325. 13295. o -2 14 20 291750. 245467. 12172. o 4 14 20 34848. 68523. 9991. o -4 14 20 35653. 65731. 9379. o 6 14 20 65176. 52068. 11994. o -6 14 20 63525. 58644. 7521. o 8 14 20 1290. 12105. 9379. < -8 14 20 1329. 20449. 6764. o 10 14 20 138895. 131217. 23075. o -10 14 20 130839. 135422. 17490. o 1 1 21 157. -3004. 4361. < -1 1 21 152. 8422. 4439. < 1 3 21 14204. 12227. 3182. o -1 3 21 14244. 10725. 3182. o 3 3 21 27325. 35803. 5585. o -3 3 21 24502. 38962. 5274. o 1 5 21 109736. 104715. 5752. o -1 5 21 110111. 100621. 5886. o 3 5 21 80788. 65853. 4706. o -3 5 21 78710. 67811. 6008. o 5 5 21 18447. 9524. 5652. < -5 5 21 18588. 1213. 6831. < 1 7 21 109438. 103369. 7165. o -1 7 21 111378. 116186. 6887. o 3 7 21 22637. 25923. 3950. o -3 7 21 22868. 25867. 4962. o 5 7 21 14083. 21261. 4450. o -5 7 21 13847. 14920. 3861. o 7 7 21 74078. 67956. 8311. o -7 7 21 74786. 63417. 7888. o 1 9 21 64799. 67155. 5752. o -1 9 21 67129. 58599. 6175. o 3 9 21 18324. 42256. 5285. o -3 9 21 20890. 29439. 5440. o 5 9 21 39564. 31286. 4918. o -5 9 21 39056. 29350. 4773. o 7 9 21 32482. 29873. 5018. o -7 9 21 33292. 25956. 4840. o 9 9 21 51620. 69202. 9958. o -9 9 21 48434. 67133. 7922. o 1 11 21 12176. 13918. 4573. o -1 11 21 12168. 17701. 5196. o 3 11 21 83361. 70415. 6041. o -3 11 21 83528. 79961. 7933. o 5 11 21 86378. 89084. 6876. o -5 11 21 86177. 88516. 6631. o 7 11 21 51712. 42956. 6331. o -7 11 21 51630. 41810. 5808. o 9 11 21 57670. 55695. 7254. o -9 11 21 55820. 57820. 6898. o 11 11 21 86886. 67466. 24566. < -11 11 21 87241. 93378. 12183. o 1 13 21 47564. 39129. 6264. o -1 13 21 48411. 42500. 6509. o 3 13 21 6328. 12227. 6842. < -3 13 21 6792. 6041. 5730. < 5 13 21 85134. 70037. 9423. o -5 13 21 84805. 86091. 8233. o 7 13 21 67275. 69658. 10002. o -7 13 21 67974. 89418. 10959. o 9 13 21 38804. 62015. 12005. o -9 13 21 38059. 39329. 16021. < 0 0 22 3362. 18736. 7376. < 0 2 22 452736. 466379. 10080. o 2 2 22 66586. 72173. 6486. o -2 2 22 62489. 83020. 6464. o 0 4 22 206754. 240049. 8144. o 2 4 22 331218. 320799. 8867. o -2 4 22 335661. 329566. 9034. o 4 4 22 773615. 883806. 19359. o -4 4 22 790185. 922979. 24299. o 0 6 22 177908. 161468. 7365. o 2 6 22 329157. 375827. 10102. o -2 6 22 328966. 377952. 11293. o 4 6 22 238339. 269966. 8778. o -4 6 22 250462. 255324. 10391. o 6 6 22 304825. 321801. 15309. o -6 6 22 311186. 295143. 14486. o 0 8 22 29528. 54260. 5741. o 2 8 22 182416. 153902. 7833. o -2 8 22 179875. 163259. 8878. o 4 8 22 76028. 89117. 6698. o -4 8 22 80659. 77646. 6898. o 6 8 22 4361. 5730. 4695. < -6 8 22 3964. 7766. 4361. < 8 8 22 254812. 229646. 15454. o -8 8 22 243989. 248671. 15721. o 0 10 22 992255. 1069880. 19692. o 2 10 22 339579. 377629. 11693. o -2 10 22 335548. 386374. 13073. o 4 10 22 251364. 227566. 9780. o -4 10 22 255375. 194645. 9546. o 6 10 22 129301. 139517. 9245. o -6 10 22 126496. 152934. 9846. o 8 10 22 180691. 165039. 13529. o -8 10 22 180296. 160299. 10236. o 10 10 22 144276. 143778. 31953. o -10 10 22 152683. 139761. 18102. o 0 12 22 27608. 22908. 8300. < 2 12 22 47852. 49776. 8667. o -2 12 22 43504. 34367. 8533. o 4 12 22 379073. 401205. 21317. o -4 12 22 379953. 403285. 18869. o 6 12 22 470401. 430221. 21083. o -6 12 22 454792. 487407. 22708. o 8 12 22 137646. 136802. 28193. o -8 12 22 132581. 123918. 12238. o -6 14 22 260694. 267218. 36826. o 1 1 23 13432. 9679. 4906. < -1 1 23 14187. 8645. 5240. < 1 3 23 2149. 2470. 3582. < -1 3 23 2517. 7065. 3683. < 3 3 23 108749. 104582. 8222. o -3 3 23 109542. 115352. 9312. o 1 5 23 14607. 24510. 4562. o -1 5 23 13554. 25367. 4528. o 3 5 23 14361. 23887. 3727. o -3 5 23 14780. 27803. 4606. o 5 5 23 8839. 7176. 5685. < -5 5 23 9244. 4762. 6675. < 1 7 23 22328. 34846. 5296. o -1 7 23 21418. 31864. 5607. o 3 7 23 19915. 31864. 5618. o -3 7 23 19085. 35079. 6141. o 5 7 23 29331. 17623. 4895. o -5 7 23 27821. 22518. 5808. o 7 7 23 26899. 26001. 8467. o -7 7 23 28828. 32498. 8111. o 1 9 23 23808. 46316. 6509. o -1 9 23 23669. 36637. 5496. o 3 9 23 21199. 25311. 6687. o -3 9 23 21039. 23420. 5730. o 5 9 23 35037. 32476. 6909. o -5 9 23 35862. 36492. 9513. o 7 9 23 1929. 590. 7476. < -7 9 23 1599. 790. 6631. < 9 9 23 12691. 14018. 20082. < 1 11 23 9016. 19314. 7766. < -1 11 23 9161. 2537. 9101. < 3 11 23 44068. 39074. 9301. o -3 11 23 44497. 32164. 8545. o 5 11 23 14495. 8901. 14341. < -5 11 23 15828. 1836. 7276. < -7 11 23 36776. 20916. 10881. < 1 13 23 33244. 32710. 11026. < -1 13 23 35104. 47051. 18547. < 3 13 23 3831. -16600. 17556. < 0 0 24 77659. 77112. 10670. o 0 2 24 124524. 124797. 7087. o 2 2 24 104536. 134977. 9780. o -2 2 24 109532. 124252. 10480. o 0 4 24 149501. 139327. 7510. o 2 4 24 155888. 138871. 6909. o -2 4 24 147560. 172593. 8500. o 4 4 24 57011. 69536. 7020. o -4 4 24 61467. 73986. 8456. o 0 6 24 4161. 10848. 5040. < 2 6 24 90129. 111802. 8266. o -2 6 24 89007. 125621. 7666. o 4 6 24 204418. 209208. 12038. o -4 6 24 201658. 235254. 11871. o 6 6 24 46694. 37171. 10603. o -6 6 24 47944. 49053. 24288. < 0 8 24 533. -256. 6742. < 2 8 24 253249. 236466. 13607. o -2 8 24 268899. 247058. 18880. o 4 8 24 45379. 30763. 10369. < -4 8 24 39714. 33544. 10202. o 6 8 24 207080. 191463. 18224. o -6 8 24 211606. 158074. 28838. o 8 8 24 140197. 172482. 32498. o 0 10 24 115488. 129003. 19470. o -2 10 24 41581. 23931. 17200. < -4 10 24 51656. 34078. 18035. < 1 1 25 15558. 10547. 6520. < -1 1 25 15722. 22863. 8122. < 1 3 25 21564. 21350. 7020. o -1 3 25 21709. 27458. 7454. o 3 3 25 61732. 72451. 9746. o -3 3 25 62920. 89329. 14497. o 1 5 25 136655. 132808. 11226. o -1 5 25 133358. 133575. 11126. o 3 5 25 19286. 20905. 6942. o -3 5 25 20189. 34757. 13429. < 5 5 25 26887. 14719. 9201. < -5 5 25 26357. 53982. 31664. < 1 7 25 55936. 80684. 18335. o -1 7 25 58074. 71483. 17178. o 3 7 25 16493. 20672. 17478. < -3 7 25 17256. 25244. 17634. < 5 7 25 1100. 14397. 10336. < -3 9 25 25328. 18624. 13340. < 0 0 26 126170. 156127. 27525. o 0 2 26 386644. 347112. 18380. o 2 2 26 19951. 15409. 10380. < -2 2 26 19001. -13562. 21473. < 2 4 26 156176. 170023. 16177. o -2 4 26 163447. 163949. 23664. o 0 6 26 12011. 30874. 25534. < data_Ie _database_code_depnum_ccdc_archive 'CCDC 885900' #TrackingRef 'NiCd6.35(C3).cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd83.144 Ni13.09' _chemical_formula_weight 10114.5 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_space_group_name_Hall 'F -4;2;3' _symmetry_Int_Tables_number 216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 x,y+1/2,z+1/2 26 -x,-y+1/2,z+1/2 27 -x,y+1/2,-z+1/2 28 x,-y+1/2,-z+1/2 29 z,x+1/2,y+1/2 30 z,-x+1/2,-y+1/2 31 -z,-x+1/2,y+1/2 32 -z,x+1/2,-y+1/2 33 y,z+1/2,x+1/2 34 -y,z+1/2,-x+1/2 35 y,-z+1/2,-x+1/2 36 -y,-z+1/2,x+1/2 37 y,x+1/2,z+1/2 38 -y,-x+1/2,z+1/2 39 y,-x+1/2,-z+1/2 40 -y,x+1/2,-z+1/2 41 x,z+1/2,y+1/2 42 -x,z+1/2,-y+1/2 43 -x,-z+1/2,y+1/2 44 x,-z+1/2,-y+1/2 45 z,y+1/2,x+1/2 46 z,-y+1/2,-x+1/2 47 -z,y+1/2,-x+1/2 48 -z,-y+1/2,x+1/2 49 x+1/2,y,z+1/2 50 -x+1/2,-y,z+1/2 51 -x+1/2,y,-z+1/2 52 x+1/2,-y,-z+1/2 53 z+1/2,x,y+1/2 54 z+1/2,-x,-y+1/2 55 -z+1/2,-x,y+1/2 56 -z+1/2,x,-y+1/2 57 y+1/2,z,x+1/2 58 -y+1/2,z,-x+1/2 59 y+1/2,-z,-x+1/2 60 -y+1/2,-z,x+1/2 61 y+1/2,x,z+1/2 62 -y+1/2,-x,z+1/2 63 y+1/2,-x,-z+1/2 64 -y+1/2,x,-z+1/2 65 x+1/2,z,y+1/2 66 -x+1/2,z,-y+1/2 67 -x+1/2,-z,y+1/2 68 x+1/2,-z,-y+1/2 69 z+1/2,y,x+1/2 70 z+1/2,-y,-x+1/2 71 -z+1/2,y,-x+1/2 72 -z+1/2,-y,x+1/2 73 x+1/2,y+1/2,z 74 -x+1/2,-y+1/2,z 75 -x+1/2,y+1/2,-z 76 x+1/2,-y+1/2,-z 77 z+1/2,x+1/2,y 78 z+1/2,-x+1/2,-y 79 -z+1/2,-x+1/2,y 80 -z+1/2,x+1/2,-y 81 y+1/2,z+1/2,x 82 -y+1/2,z+1/2,-x 83 y+1/2,-z+1/2,-x 84 -y+1/2,-z+1/2,x 85 y+1/2,x+1/2,z 86 -y+1/2,-x+1/2,z 87 y+1/2,-x+1/2,-z 88 -y+1/2,x+1/2,-z 89 x+1/2,z+1/2,y 90 -x+1/2,z+1/2,-y 91 -x+1/2,-z+1/2,y 92 x+1/2,-z+1/2,-y 93 z+1/2,y+1/2,x 94 z+1/2,-y+1/2,-x 95 -z+1/2,y+1/2,-x 96 -z+1/2,-y+1/2,x _cell_length_a 19.7384 _cell_length_b 19.7384 _cell_length_c 19.7384 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7690.167 loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 12533 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 28.82 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 8.7332 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 17430 _exptl_absorpt_coefficient_mu 25.513 _exptl_crystal_description ? _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.401 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 25191 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 28.89 _diffrn_reflns_theta_full 28.89 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0079 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 1031 _reflns_number_gt 1004 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_gt 0.1203 _refine_ls_R_factor_all 0.0353 _refine_ls_wR_factor_all 0.1210 _refine_ls_goodness_of_fit_all 1.82 _refine_ls_goodness_of_fit_gt 1.83 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1031 _refine_ls_number_parameters 88 _refine_ls_number_restraints 0 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0035999999I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0403 _refine_ls_shift/su_mean 0.0052 _refine_diff_density_max 3.29 _refine_diff_density_min -1.59 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 70(70) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd11 Cd 0.11334(8) 0 0 Uani 0.0232(4) 24 1 d . . . Ni12 Ni 0.09537(8) 0.09537(8) 0.09537(8) Uani 0.0085(3) 16 1 d . . . Cd13 Cd 0.14752(6) 0.14752(6) 0.97344(7) Uani 0.0307(3) 48 1 d . . . Ni20 Ni 0.25 0.25 0.25 Uani 0.0117(14) 4 0.68(2) d . . . Cd21 Cd 0.17364(7) 0.17364(7) 0.17364(7) Uani 0.0315(3) 16 1 d . . . Cd22 Cd 0.33025(5) 0.33025(5) 0.33025(5) Uani 0.0154(2) 16 1 d . . . Cd23 Cd 0.25 0.25 0.06573(11) Uani 0.0359(5) 24 1 d . . . Cd24 Cd 0.07373(5) 0.07373(5) 0.23088(6) Uani 0.0242(3) 48 1 d . . . Cd30 Cd 0.4834(6) 0.4834(6) 0.4834(6) Uani 0.046(4) 16 0.125(6) d . . . Cd31 Cd 0.3812(3) 0 0 Uani 0.0376(13) 24 0.840(14) d . . . Cd31a Cd 0.3387(7) 0 0 Uani 0.015(2) 24 0.204(13) d . . . Ni32 Ni 0.59373(10) 0.59373(10) 0.59373(10) Uani 0.0176(4) 16 1 d . . . Cd33 Cd 0.14754(5) 0.14754(5) 0.47747(6) Uani 0.0197(3) 48 1 d . . . Cd40 Cd 0.7246(7) 0.7246(7) 0.7246(7) Uiso 0.026(6) 16 0.098(8) d . . . Cd41 Cd 0.6832(4) 0.6832(4) 0.6832(4) Uiso 0.037(2) 16 0.449(18) d . . . Cd41a Cd 0.6999(5) 0.6999(5) 0.6999(5) Uiso 0.021(4) 16 0.222(18) d . . . Cd42 Cd 0.83600(9) 0.83600(9) 0.83600(9) Uani 0.0196(5) 16 0.28(2) d . . . Ni42 Ni 0.83600(9) 0.83600(9) 0.83600(9) Uani 0.0196(5) 16 0.72(2) d . . . Cd43 Cd 0.75 0.75 0.57650(13) Uani 0.0318(6) 24 0.75(2) d . . . Ni43 Ni 0.75 0.75 0.57650(13) Uani 0.0318(6) 24 0.25(2) d . . . Cd44 Cd 0.4182(18) 0.4182(18) 0.7334(8) Uani 0.026(2) 48 0.54(12) d . . . Cd44a Cd 0.402(2) 0.402(2) 0.7238(18) Uani 0.028(3) 48 0.44(13) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd11 Cd 0.0297(9) 0.0199(5) 0.0199(5) 0 0 -0.0115(6) Ni12 Ni 0.0085(6) 0.0085(6) 0.0085(6) 0.0006(6) 0.0006(6) 0.0006(6) Cd13 Cd 0.0292(5) 0.0292(5) 0.0338(7) 0.0108(5) 0.0161(4) 0.0161(4) Ni20 Ni 0.012(2) 0.012(2) 0.012(2) 0 0 0 Cd21 Cd 0.0315(6) 0.0315(6) 0.0315(6) -0.0063(5) -0.0063(5) -0.0063(5) Cd22 Cd 0.0154(4) 0.0154(4) 0.0154(4) -0.0005(4) -0.0005(4) -0.0005(4) Cd23 Cd 0.0368(7) 0.0368(7) 0.0343(10) 0.0220(9) 0 0 Cd24 Cd 0.0303(4) 0.0303(4) 0.0121(5) 0.0025(5) -0.0018(3) -0.0018(3) Cd30 Cd 0.046(6) 0.046(6) 0.046(6) -0.004(4) -0.004(4) -0.004(4) Cd31 Cd 0.070(4) 0.0214(8) 0.0214(8) 0 0 0.0054(9) Cd31a Cd 0.017(6) 0.015(3) 0.015(3) 0 0 0.000(3) Ni32 Ni 0.0176(7) 0.0176(7) 0.0176(7) 0.0057(8) 0.0057(8) 0.0057(8) Cd33 Cd 0.0205(4) 0.0205(4) 0.0180(5) 0.0038(4) 0.0057(3) 0.0057(3) Cd42 Cd 0.0196(10) 0.0196(10) 0.0196(10) 0.0030(6) 0.0030(6) 0.0030(6) Ni42 Ni 0.0196(10) 0.0196(10) 0.0196(10) 0.0030(6) 0.0030(6) 0.0030(6) Cd43 Cd 0.0287(8) 0.0287(8) 0.0380(12) 0.0064(9) 0 0 Ni43 Ni 0.0287(8) 0.0287(8) 0.0380(12) 0.0064(9) 0 0 Cd44 Cd 0.035(5) 0.035(5) 0.0081(17) 0.019(4) -0.001(3) -0.001(3) Cd44a Cd 0.037(6) 0.037(6) 0.009(5) 0.015(6) 0.006(4) 0.006(4) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 2 12225. 18227. 566. o 2 2 2 10043. 13324. 503. o -2 2 2 6750. 12947. 566. o 1 1 3 1255. 1885. 251. o -1 1 3 1216. 1446. 251. o 1 3 3 3018. 3080. 251. o -1 3 3 2120. 3394. 251. o 3 3 3 4047. 3457. 503. o -3 3 3 4369. 3897. 566. o 0 0 4 198571. 189182. 1321. o 0 2 4 1684. 7856. 189. o 2 2 4 62287. 63677. 566. o -2 2 4 61253. 64494. 566. o 0 4 4 567110. 589096. 2077. o 2 4 4 109568. 127867. 880. o -2 4 4 112583. 128245. 880. o 4 4 4 3187370. 3190190. 17268. o -4 4 4 3219730. 3232340. 15372. o 1 1 5 19998. 17913. 377. o -1 1 5 21630. 19107. 440. o 1 3 5 11208. 9993. 251. o -1 3 5 10738. 9428. 251. o 3 3 5 117718. 113281. 1006. o -3 3 5 115398. 111395. 880. o 1 5 5 770130. 673118. 2581. o -1 5 5 770126. 671229. 2707. o 3 5 5 21391. 39345. 754. o -3 5 5 20887. 38590. 754. o 5 5 5 1053680. 987694. 7303. o -5 5 5 1067580. 989667. 7240. o 0 0 6 18406. 18604. 691. o 0 2 6 279869. 304816. 1132. o 2 2 6 1120180. 1025040. 3780. o -2 2 6 1141900. 1043040. 3780. o 0 4 6 3787420. 4064530. 7534. o 2 4 6 2878220. 2755390. 5560. o -2 4 6 2875880. 2757710. 5560. o 4 4 6 2470830. 2454940. 7952. o -4 4 6 2454040. 2477210. 8078. o 0 6 6 64907100. 66116600. 173499. o 2 6 6 3178400. 3196720. 8780. o -2 6 6 3190380. 3209480. 9475. o 4 6 6 1718950. 1583000. 5797. o -4 6 6 1763630. 1614670. 6238. o 6 6 6 2058480. 2025240. 12919. o -6 6 6 2077900. 2041170. 13990. o 1 1 7 650595. 757913. 3021. o -1 1 7 651963. 758670. 3461. o 1 3 7 29627. 37145. 440. o -1 3 7 30357. 37900. 440. o 3 3 7 365046. 333492. 1887. o -3 3 7 362567. 329906. 1887. o 1 5 7 162838. 135034. 817. o -1 5 7 167114. 136292. 880. o 3 5 7 82437. 72473. 691. o -3 5 7 83815. 72411. 691. o 5 5 7 50944. 47140. 880. o -5 5 7 53752. 51602. 1006. o 1 7 7 27849. 40602. 880. o -1 7 7 27550. 39659. 817. o 3 7 7 29296. 32997. 754. o -3 7 7 28662. 32117. 754. o 5 7 7 487963. 498057. 3081. o -5 7 7 488128. 492586. 3207. o 7 7 7 1455180. 1552040. 11142. o -7 7 7 1447560. 1536030. 12905. o 0 0 8 3242520. 3218150. 14347. o 0 2 8 7365440. 6817500. 14316. o 2 2 8 12302700. 12299200. 31225. o -2 2 8 12298100. 12389400. 35200. o 0 4 8 5095. 6599. 377. o 2 4 8 360736. 393456. 1509. o -2 4 8 350796. 389426. 1572. o 4 4 8 1718040. 1527750. 5355. o -4 4 8 1661290. 1487250. 5543. o 0 6 8 214960. 182880. 1194. o 2 6 8 95426. 109685. 817. o -2 6 8 86970. 104089. 880. o 4 6 8 306579. 273371. 1320. o -4 6 8 297685. 266075. 1446. o 6 6 8 49626. 54304. 1068. o -6 6 8 49612. 52607. 1194. o 0 8 8 3280800. 3326300. 11105. o 2 8 8 435366. 355150. 2452. o -2 8 8 412345. 348664. 2389. o 4 8 8 2781400. 2703060. 8637. o -4 8 8 2780320. 2680800. 9520. o 6 8 8 3586180. 3447950. 11860. o -6 8 8 3628140. 3448290. 12302. o 8 8 8 13464900. 13968600. 69136. o -8 8 8 13500600. 13785200. 80024. o 1 1 9 14972. 15650. 628. o -1 1 9 14455. 14958. 628. o 1 3 9 392707. 397364. 1761. o -1 3 9 396546. 396235. 1824. o 3 3 9 69028. 60717. 943. o -3 3 9 66945. 57952. 1006. o 1 5 9 51776. 53110. 629. o -1 5 9 51025. 53048. 691. o 3 5 9 10421. 9490. 377. o -3 5 9 10384. 9050. 377. o 5 5 9 8795. 9553. 566. o -5 5 9 8624. 9302. 628. o 1 7 9 43652. 44499. 691. o -1 7 9 45748. 45002. 691. o 3 7 9 41755. 39848. 629. o -3 7 9 43388. 42299. 629. o 5 7 9 6016. 8045. 440. o -5 7 9 5650. 7982. 503. o 7 7 9 82546. 96040. 1383. o -7 7 9 83178. 98743. 1634. o 1 9 9 30599. 35070. 943. o -1 9 9 32333. 36453. 943. o 3 9 9 49632. 67440. 1194. o -3 9 9 55599. 68823. 1194. o 5 9 9 283838. 261773. 2137. o -5 9 9 279850. 265355. 2577. o 7 9 9 522042. 550373. 3584. o -7 9 9 527441. 542453. 3898. o 9 9 9 146037. 135958. 3269. o -9 9 9 138799. 131054. 3646. o 0 0 10 1332180. 1328910. 7493. o 0 2 10 106007. 87623. 817. o 2 2 10 1353060. 1273500. 5352. o -2 2 10 1355160. 1264250. 5541. o 0 4 10 100757. 137718. 1069. o 2 4 10 1178520. 1183850. 3399. o -2 4 10 1178320. 1199770. 3965. o 4 4 10 975306. 976782. 4530. o -4 4 10 997643. 998894. 4782. o 0 6 10 290926. 292029. 1572. o 2 6 10 128252. 144007. 1131. o -2 6 10 129478. 144698. 1194. o 4 6 10 116340. 118359. 1006. o -4 6 10 105723. 105975. 943. o 6 6 10 1744950. 1814700. 7240. o -6 6 10 1735500. 1802790. 7996. o 0 8 10 206280. 201033. 1446. o 2 8 10 278971. 308423. 1697. o -2 8 10 279745. 303520. 1823. o 4 8 10 21245. 26208. 566. o -4 8 10 20383. 24197. 628. o 6 8 10 442825. 421573. 2138. o -6 8 10 447103. 420318. 2389. o 8 8 10 1279090. 1179160. 5851. o -8 8 10 1285350. 1170600. 6229. o 0 10 10 7409860. 7381040. 22656. o 2 10 10 1766650. 1728520. 7302. o -2 10 10 1755250. 1728440. 7428. o 4 10 10 1325370. 1359580. 5978. o -4 10 10 1360700. 1363650. 6544. o 6 10 10 114825. 115652. 1634. o -6 10 10 101982. 108486. 1886. o 8 10 10 502094. 590196. 4024. o -8 10 10 514194. 582971. 4527. o 10 10 10 1200070. 1175250. 10883. o -10 10 10 1237010. 1186990. 12015. o 1 1 11 559317. 548854. 3145. o -1 1 11 559119. 551118. 3270. o 1 3 11 14542. 12696. 503. o -1 3 11 13480. 11941. 503. o 3 3 11 225694. 221975. 2075. o -3 3 11 228533. 225811. 2200. o 1 5 11 142982. 137534. 1069. o -1 5 11 140747. 133448. 1194. o 3 5 11 4304. 3394. 440. o -3 5 11 4185. 3582. 503. o 5 5 11 327499. 310701. 2515. o -5 5 11 321692. 304664. 2452. o 1 7 11 117016. 124706. 1131. o -1 7 11 112833. 118106. 1131. o 3 7 11 31319. 34065. 629. o -3 7 11 30963. 32934. 691. o 5 7 11 171030. 158655. 1194. o -5 7 11 169294. 157146. 1383. o 7 7 11 158409. 152492. 2074. o -7 7 11 162691. 155007. 2263. o 1 9 11 169991. 170346. 1446. o -1 9 11 170877. 173615. 1446. o 3 9 11 65944. 66309. 880. o -3 9 11 63889. 63229. 943. o 5 9 11 82448. 80075. 1006. o -5 9 11 83308. 79698. 1131. o 7 9 11 44241. 35699. 754. o -7 9 11 42326. 33562. 880. o 9 9 11 6626. 5908. 817. o -9 9 11 5977. 6976. 1006. o 1 11 11 173157. 160035. 2011. o -1 11 11 179962. 165631. 2011. o 3 11 11 63718. 63920. 1257. o -3 11 11 64557. 66183. 1446. o 5 11 11 416931. 360744. 2955. o -5 11 11 424773. 368354. 3584. o 7 11 11 36540. 30105. 1068. o -7 11 11 39195. 35133. 1320. o 9 11 11 27954. 28911. 1131. o -9 11 11 28056. 28408. 1320. o 11 11 11 141467. 136645. 3646. o -11 11 11 135989. 128851. 3708. o 0 0 12 19665600. 20105600. 85184. o 0 2 12 364408. 384536. 1886. o 2 2 12 633161. 654516. 3899. o -2 2 12 659897. 674535. 3899. o 0 4 12 29214. 27906. 691. o 2 4 12 7017. 5656. 440. o -2 4 12 5430. 7039. 503. o 4 4 12 2117980. 2049580. 7936. o -4 4 12 2126350. 2071830. 9384. o 0 6 12 815061. 787940. 3019. o 2 6 12 486519. 490326. 2201. o -2 6 12 471600. 480636. 2452. o 4 6 12 3418230. 3460690. 8260. o -4 6 12 3393620. 3454680. 9206. o 6 6 12 8035340. 8502390. 26080. o -6 6 12 7921810. 8522670. 30699. o 0 8 12 313. 6033. 566. o 2 8 12 1402840. 1333830. 4405. o -2 8 12 1445570. 1365790. 4783. o 4 8 12 522973. 507169. 2452. o -4 8 12 513192. 507038. 2641. o 6 8 12 981426. 1001560. 3837. o -6 8 12 981410. 998163. 4340. o 8 8 12 312418. 302061. 2955. o -8 8 12 314554. 300930. 3332. o 0 10 12 48625. 87049. 1068. o 2 10 12 454181. 437842. 2389. o -2 10 12 471241. 452874. 2452. o 4 10 12 519489. 512053. 2766. o -4 10 12 512200. 506265. 2955. o 6 10 12 44231. 33751. 817. o -6 10 12 51508. 42047. 1006. o 8 10 12 296529. 284137. 2074. o -8 10 12 290686. 277472. 2200. o 10 10 12 103280. 95411. 1760. o -10 10 12 111191. 104399. 2137. o 0 12 12 4925540. 5493930. 19746. o 2 12 12 2993580. 3101200. 13039. o -2 12 12 3015390. 3112650. 13102. o 4 12 12 841633. 830055. 5534. o -4 12 12 870589. 849254. 5723. o 6 12 12 589966. 611774. 4841. o -6 12 12 593919. 598321. 4904. o 8 12 12 73821. 75233. 1697. o -8 12 12 64848. 71148. 1823. o 10 12 12 817616. 818220. 5659. o -10 12 12 809777. 811550. 5848. o 12 12 12 3691810. 3678420. 26646. o -12 12 12 3589250. 3608840. 26959. o 1 1 13 8031. 9553. 691. o -1 1 13 7786. 8610. 754. o 1 3 13 11900. 14770. 566. o -1 3 13 11642. 14141. 566. o 3 3 13 378078. 347617. 2829. o -3 3 13 385223. 353278. 2892. o 1 5 13 447833. 482127. 2326. o -1 5 13 443084. 473699. 2515. o 3 5 13 85738. 85544. 1006. o -3 5 13 84698. 83972. 1131. o 5 5 13 176573. 174432. 2074. o -5 5 13 171821. 170157. 2514. o 1 7 13 861806. 899360. 3522. o -1 7 13 858520. 894074. 3648. o 3 7 13 71786. 79948. 1006. o -3 7 13 74371. 83028. 1194. o 5 7 13 58315. 58452. 943. o -5 7 13 60401. 60400. 1131. o 7 7 13 32528. 29100. 1194. o -7 7 13 33012. 30231. 1320. o 1 9 13 15507. 17535. 691. o -1 9 13 15819. 18729. 754. o 3 9 13 101333. 105217. 1257. o -3 9 13 101303. 104903. 1320. o 5 9 13 54315. 55749. 1068. o -5 9 13 53714. 53675. 1068. o 7 9 13 4514. 4211. 628. o -7 9 13 5014. 3897. 691. o 9 9 13 63666. 73159. 1697. o -9 9 13 67354. 77433. 1886. o 1 11 13 85360. 82337. 1131. o -1 11 13 88758. 84851. 1194. o 3 11 13 8532. 7793. 691. o -3 11 13 9394. 8547. 754. o 5 11 13 173976. 169209. 1760. o -5 11 13 178853. 172290. 1886. o 7 11 13 144318. 160280. 1697. o -7 11 13 141374. 156257. 1823. o 9 11 13 3913. 5154. 691. o -9 11 13 4440. 4965. 754. o 11 11 13 20842. 20552. 1257. o -11 11 13 19608. 24574. 1383. o 1 13 13 2738. 4902. 1006. o -1 13 13 2827. 3897. 1006. o 3 13 13 63283. 70079. 1948. o -3 13 13 61096. 71399. 1948. o 5 13 13 287076. 264392. 3520. o -5 13 13 289624. 269295. 3520. o 7 13 13 437335. 460182. 4841. o -7 13 13 431055. 465901. 4715. o 9 13 13 161285. 149909. 2703. o -9 13 13 165240. 156194. 2891. o 11 13 13 57773. 45441. 1697. o -11 13 13 60176. 48081. 1760. o 13 13 13 137739. 146323. 4965. o -13 13 13 138884. 137900. 4903. o 0 0 14 1044920. 1017080. 7927. o 0 2 14 881415. 881297. 3711. o 2 2 14 328845. 397700. 3332. o -2 2 14 347390. 414619. 3269. o 0 4 14 573149. 547317. 2830. o 2 4 14 4375100. 4284440. 10979. o -2 4 14 4464400. 4347700. 11295. o 4 4 14 3597530. 3724290. 13303. o -4 4 14 3621060. 3730360. 15005. o 0 6 14 51675. 55183. 943. o 2 6 14 777450. 738205. 3333. o -2 6 14 794966. 747335. 3459. o 4 6 14 186345. 187820. 1571. o -4 6 14 177955. 179144. 1697. o 6 6 14 178144. 181972. 2263. o -6 6 14 177957. 187692. 2891. o 0 8 14 1309380. 1221120. 4719. o 2 8 14 4347230. 4439930. 11542. o -2 8 14 4350160. 4407020. 11731. o 4 8 14 43884. 49589. 1068. o -4 8 14 42068. 48583. 1131. o 6 8 14 284139. 294696. 2326. o -6 8 14 276352. 286271. 2452. o 8 8 14 40357. 35573. 1446. o -8 8 14 33316. 29854. 1446. o 0 10 14 4459. 6096. 691. o 2 10 14 291905. 324997. 2452. o -2 10 14 293630. 326569. 2514. o 4 10 14 1422710. 1375110. 5599. o -4 10 14 1387820. 1346010. 5788. o 6 10 14 8468. 13952. 754. o -6 10 14 7240. 11438. 817. o 8 10 14 132316. 119988. 1508. o -8 10 14 135124. 121686. 1760. o 10 10 14 84761. 83593. 2074. o -10 10 14 88878. 84473. 2137. o 0 12 14 239779. 256276. 2389. o 2 12 14 78087. 78753. 1383. o -2 12 14 88993. 87113. 1446. o 4 12 14 70374. 69954. 1320. o -4 12 14 66002. 68759. 1320. o 6 12 14 781909. 783183. 4339. o -6 12 14 763708. 777137. 4339. o 8 12 14 347117. 329084. 2766. o -8 12 14 362491. 339146. 2892. o 10 12 14 176592. 185109. 2200. o -10 12 14 173040. 191708. 2263. o 12 12 14 400143. 396352. 4715. o -12 12 14 410506. 415025. 4715. o 0 14 14 278206. 270360. 4274. o 2 14 14 24270. 28848. 1697. o -2 14 14 20215. 24888. 1634. o 4 14 14 752926. 723858. 6351. o -4 14 14 737692. 716934. 6225. o 6 14 14 103378. 114580. 2577. o -6 14 14 96800. 106597. 2514. o 8 14 14 2561420. 2568740. 14352. o -8 14 14 2513360. 2542360. 13722. o 10 14 14 115519. 107667. 2766. o -10 14 14 114919. 107478. 2703. o 12 14 14 130269. 125580. 3080. o -12 14 14 141644. 132369. 3080. o 14 14 14 444011. 502594. 10812. o -14 14 14 460785. 519446. 10938. o 1 1 15 98279. 99498. 1760. o -1 1 15 99990. 100755. 1823. o 1 3 15 26468. 19358. 691. o -1 3 15 28698. 19861. 691. o 3 3 15 56673. 55184. 1383. o -3 3 15 58909. 57886. 1508. o 1 5 15 2349. 2451. 566. o -1 5 15 2333. 1823. 566. o 3 5 15 61969. 61343. 1068. o -3 5 15 61575. 61783. 1068. o 5 5 15 307523. 315261. 3143. o -5 5 15 304812. 320164. 3646. o 1 7 15 60834. 64046. 1068. o -1 7 15 61161. 63794. 1131. o 3 7 15 35676. 34630. 880. o -3 7 15 36901. 33939. 943. o 5 7 15 117371. 112320. 1508. o -5 7 15 115822. 112571. 1571. o 7 7 15 100486. 90257. 2011. o -7 7 15 101762. 90383. 2137. o 1 9 15 237828. 236854. 2074. o -1 9 15 241347. 237232. 2137. o 3 9 15 57118. 49778. 1131. o -3 9 15 52342. 48772. 1194. o 5 9 15 142599. 139852. 1697. o -5 9 15 138018. 137274. 1823. o 7 9 15 99872. 109615. 1571. o -7 9 15 102907. 110307. 1634. o 9 9 15 34832. 44058. 1508. o -9 9 15 35991. 44121. 1697. o 1 11 15 79423. 71588. 1383. o -1 11 15 79274. 72280. 1383. o 3 11 15 29598. 26962. 1006. o -3 11 15 28333. 26585. 1006. o 5 11 15 23649. 21872. 943. o -5 11 15 23525. 23003. 1006. o 7 11 15 29081. 35384. 1131. o -7 11 15 29041. 34442. 1131. o 9 11 15 73392. 64234. 1383. o -9 11 15 72079. 64045. 1383. o 11 11 15 78946. 83969. 2388. o -11 11 15 80274. 88935. 2388. o 1 13 15 124715. 112382. 1886. o -1 13 15 126179. 112759. 1886. o 3 13 15 20568. 20049. 1006. o -3 13 15 21572. 23254. 1068. o 5 13 15 26124. 25266. 1131. o -5 13 15 25317. 24951. 1068. o 7 13 15 158782. 171090. 2263. o -7 13 15 160269. 175678. 2263. o 9 13 15 38530. 44246. 1320. o -9 13 15 39798. 44938. 1383. o 11 13 15 31726. 37647. 1320. o -11 13 15 31221. 37207. 1320. o 13 13 15 48729. 54617. 2263. o -13 13 15 49180. 56314. 2263. o 1 15 15 176495. 204153. 3708. o -1 15 15 180710. 215342. 4023. o 3 15 15 4926. 14581. 1634. o -3 15 15 5834. 10119. 1571. o 5 15 15 17561. 13701. 1508. o -5 15 15 16696. 15838. 1571. o 7 15 15 63596. 62536. 2514. o -7 15 15 65210. 68256. 2325. o 9 15 15 123120. 149715. 3645. o -9 15 15 119516. 141293. 3268. o 11 15 15 66214. 65616. 2514. o -11 15 15 63292. 62159. 2514. o 13 15 15 76845. 86986. 3017. o -13 15 15 78142. 94465. 3205. o 15 15 15 20616. 18415. 4337. o -15 15 15 17276. 18038. 5342. o 0 0 16 442361. 438086. 5784. o 0 2 16 41346. 56628. 1068. o 2 2 16 752442. 750172. 5220. o -2 2 16 760517. 744203. 5345. o 0 4 16 2155390. 2155720. 7555. o 2 4 16 508238. 526376. 3144. o -2 4 16 504677. 525558. 3018. o 4 4 16 427691. 400790. 3835. o -4 4 16 446665. 410729. 3835. o 0 6 16 356155. 350286. 2577. o 2 6 16 119000. 115337. 1508. o -2 6 16 118595. 115023. 1508. o 4 6 16 567972. 563295. 3395. o -4 6 16 558318. 555620. 3458. o 6 6 16 816214. 792791. 5974. o -6 6 16 787695. 776488. 6100. o 0 8 16 41026. 40098. 1006. o 2 8 16 759773. 760629. 4213. o -2 8 16 751432. 754902. 4213. o 4 8 16 51963. 62662. 1383. o -4 8 16 52842. 66810. 1383. o 6 8 16 71064. 79381. 1446. o -6 8 16 69852. 80261. 1508. o 8 8 16 530149. 548480. 4904. o -8 8 16 531768. 545652. 5155. o 0 10 16 38455. 52040. 1320. o 2 10 16 144164. 184227. 2137. o -2 10 16 150040. 191519. 2137. o 4 10 16 866962. 884349. 4779. o -4 10 16 895790. 903860. 4905. o 6 10 16 2129100. 2150500. 8559. o -6 10 16 2142940. 2165180. 8811. o 8 10 16 681142. 707598. 4150. o -8 10 16 691047. 724328. 4527. o 10 10 16 747113. 843240. 6916. o -10 10 16 792909. 876526. 7042. o 0 12 16 13544. 22123. 1068. o 2 12 16 112113. 116466. 1886. o -2 12 16 112806. 115398. 1886. o 4 12 16 46795. 48646. 1446. o -4 12 16 55937. 57068. 1446. o 6 12 16 207605. 225969. 2640. o -6 12 16 212707. 234455. 2577. o 8 12 16 298867. 300218. 3017. o -8 12 16 302420. 307510. 3206. o 10 12 16 187057. 191520. 2514. o -10 12 16 180026. 189130. 2451. o 12 12 16 136511. 179006. 3394. o -12 12 16 127141. 167189. 3457. o 0 14 16 63510. 73912. 1823. o 2 14 16 259970. 229810. 2891. o -2 14 16 260683. 232953. 2891. o 4 14 16 51406. 46509. 1571. o -4 14 16 47707. 43492. 1508. o 6 14 16 273526. 257845. 3080. o -6 14 16 269551. 261805. 2891. o 8 14 16 102358. 93838. 2011. o -8 14 16 99732. 93712. 1823. o 10 14 16 153660. 160340. 2640. o -10 14 16 148403. 169202. 2577. o 12 14 16 18613. 18540. 1320. o -12 14 16 17535. 14770. 1194. o 14 14 16 193991. 200004. 4714. o -14 14 16 196600. 210438. 5406. o 0 16 16 3101370. 3186160. 18699. o 2 16 16 626548. 612488. 6853. o -2 16 16 617140. 616131. 6916. o 4 16 16 241940. 260228. 4903. o -4 16 16 262576. 283237. 4840. o 6 16 16 49720. 51034. 2765. o -6 16 16 45937. 47452. 2451. o 8 16 16 550623. 563668. 7481. o -8 16 16 555784. 570397. 6978. o 10 16 16 219139. 185299. 4714. o -10 16 16 237429. 203466. 4149. o 12 16 16 229686. 184859. 5531. o -12 16 16 233948. 189951. 5531. o 14 16 16 113700. 80891. 6537. o 1 1 17 97294. 107730. 2011. o -1 1 17 94941. 104964. 2074. o 1 3 17 57885. 55749. 1131. o -1 3 17 58278. 53926. 1131. o 3 3 17 218060. 213782. 2891. o -3 3 17 215968. 213404. 2829. o 1 5 17 50298. 52795. 1131. o -1 5 17 52442. 53863. 1131. o 3 5 17 30182. 33562. 943. o -3 5 17 30573. 34379. 943. o 5 5 17 180720. 175495. 2766. o -5 5 17 184103. 174238. 2766. o 1 7 17 142642. 152485. 1823. o -1 7 17 144830. 152611. 1823. o 3 7 17 12155. 10559. 817. o -3 7 17 11648. 9679. 817. o 5 7 17 3368. 4022. 754. o -5 7 17 4136. 5405. 817. o 7 7 17 169041. 182532. 3017. o -7 7 17 165600. 176372. 3017. o 1 9 17 56472. 46887. 1320. o -1 9 17 54142. 43996. 1194. o 3 9 17 35060. 38213. 1194. o -3 9 17 36127. 38150. 1194. o 5 9 17 35177. 31488. 1131. o -5 9 17 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_database_code_depnum_ccdc_archive 'CCDC 885901' #TrackingRef 'Nicd1.05 C5.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cd12.303 Ni11.697' _chemical_formula_weight 2069.5 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall '-F 4abvw;2abvw;3' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+3/4,-y+1/4,z+1/2 3 -x+1/4,y+1/2,-z+3/4 4 x+1/2,-y+3/4,-z+1/4 5 z,x,y 6 z+1/2,-x+3/4,-y+1/4 7 -z+3/4,-x+1/4,y+1/2 8 -z+1/4,x+1/2,-y+3/4 9 y,z,x 10 -y+1/4,z+1/2,-x+3/4 11 y+1/2,-z+3/4,-x+1/4 12 -y+3/4,-z+1/4,x+1/2 13 y+3/4,x+1/4,-z+1/2 14 -y,-x,-z 15 y+1/4,-x+1/2,z+3/4 16 -y+1/2,x+3/4,z+1/4 17 x+3/4,z+1/4,-y+1/2 18 -x+1/2,z+3/4,y+1/4 19 -x,-z,-y 20 x+1/4,-z+1/2,y+3/4 21 z+3/4,y+1/4,-x+1/2 22 z+1/4,-y+1/2,x+3/4 23 -z+1/2,y+3/4,x+1/4 24 -z,-y,-x 25 -x,-y,-z 26 x+1/4,y+3/4,-z+1/2 27 x+3/4,-y+1/2,z+1/4 28 -x+1/2,y+1/4,z+3/4 29 -z,-x,-y 30 -z+1/2,x+1/4,y+3/4 31 z+1/4,x+3/4,-y+1/2 32 z+3/4,-x+1/2,y+1/4 33 -y,-z,-x 34 y+3/4,-z+1/2,x+1/4 35 -y+1/2,z+1/4,x+3/4 36 y+1/4,z+3/4,-x+1/2 37 -y+1/4,-x+3/4,z+1/2 38 y,x,z 39 -y+3/4,x+1/2,-z+1/4 40 y+1/2,-x+1/4,-z+3/4 41 -x+1/4,-z+3/4,y+1/2 42 x+1/2,-z+1/4,-y+3/4 43 x,z,y 44 -x+3/4,z+1/2,-y+1/4 45 -z+1/4,-y+3/4,x+1/2 46 -z+3/4,y+1/2,-x+1/4 47 z+1/2,-y+1/4,-x+3/4 48 z,y,x 49 x,y+1/2,z+1/2 50 -x+3/4,-y+3/4,z 51 -x+1/4,y,-z+1/4 52 x+1/2,-y+1/4,-z+3/4 53 z,x+1/2,y+1/2 54 z+1/2,-x+1/4,-y+3/4 55 -z+3/4,-x+3/4,y 56 -z+1/4,x,-y+1/4 57 y,z+1/2,x+1/2 58 -y+1/4,z,-x+1/4 59 y+1/2,-z+1/4,-x+3/4 60 -y+3/4,-z+3/4,x 61 y+3/4,x+3/4,-z 62 -y,-x+1/2,-z+1/2 63 y+1/4,-x,z+1/4 64 -y+1/2,x+1/4,z+3/4 65 x+3/4,z+3/4,-y 66 -x+1/2,z+1/4,y+3/4 67 -x,-z+1/2,-y+1/2 68 x+1/4,-z,y+1/4 69 z+3/4,y+3/4,-x 70 z+1/4,-y,x+1/4 71 -z+1/2,y+1/4,x+3/4 72 -z,-y+1/2,-x+1/2 73 -x,-y+1/2,-z+1/2 74 x+1/4,y+1/4,-z 75 x+3/4,-y,z+3/4 76 -x+1/2,y+3/4,z+1/4 77 -z,-x+1/2,-y+1/2 78 -z+1/2,x+3/4,y+1/4 79 z+1/4,x+1/4,-y 80 z+3/4,-x,y+3/4 81 -y,-z+1/2,-x+1/2 82 y+3/4,-z,x+3/4 83 -y+1/2,z+3/4,x+1/4 84 y+1/4,z+1/4,-x 85 -y+1/4,-x+1/4,z 86 y,x+1/2,z+1/2 87 -y+3/4,x,-z+3/4 88 y+1/2,-x+3/4,-z+1/4 89 -x+1/4,-z+1/4,y 90 x+1/2,-z+3/4,-y+1/4 91 x,z+1/2,y+1/2 92 -x+3/4,z,-y+3/4 93 -z+1/4,-y+1/4,x 94 -z+3/4,y,-x+3/4 95 z+1/2,-y+3/4,-x+1/4 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x+1/4,-y+1/4,z 99 -x+3/4,y+1/2,-z+1/4 100 x,-y+3/4,-z+3/4 101 z+1/2,x,y+1/2 102 z,-x+3/4,-y+3/4 103 -z+1/4,-x+1/4,y 104 -z+3/4,x+1/2,-y+1/4 105 y+1/2,z,x+1/2 106 -y+3/4,z+1/2,-x+1/4 107 y,-z+3/4,-x+3/4 108 -y+1/4,-z+1/4,x 109 y+1/4,x+1/4,-z 110 -y+1/2,-x,-z+1/2 111 y+3/4,-x+1/2,z+1/4 112 -y,x+3/4,z+3/4 113 x+1/4,z+1/4,-y 114 -x,z+3/4,y+3/4 115 -x+1/2,-z,-y+1/2 116 x+3/4,-z+1/2,y+1/4 117 z+1/4,y+1/4,-x 118 z+3/4,-y+1/2,x+1/4 119 -z,y+3/4,x+3/4 120 -z+1/2,-y,-x+1/2 121 -x+1/2,-y,-z+1/2 122 x+3/4,y+3/4,-z 123 x+1/4,-y+1/2,z+3/4 124 -x,y+1/4,z+1/4 125 -z+1/2,-x,-y+1/2 126 -z,x+1/4,y+1/4 127 z+3/4,x+3/4,-y 128 z+1/4,-x+1/2,y+3/4 129 -y+1/2,-z,-x+1/2 130 y+1/4,-z+1/2,x+3/4 131 -y,z+1/4,x+1/4 132 y+3/4,z+3/4,-x 133 -y+3/4,-x+3/4,z 134 y+1/2,x,z+1/2 135 -y+1/4,x+1/2,-z+3/4 136 y,-x+1/4,-z+1/4 137 -x+3/4,-z+3/4,y 138 x,-z+1/4,-y+1/4 139 x+1/2,z,y+1/2 140 -x+1/4,z+1/2,-y+3/4 141 -z+3/4,-y+3/4,x 142 -z+1/4,y+1/2,-x+3/4 143 z,-y+1/4,-x+1/4 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x+1/4,-y+3/4,z+1/2 147 -x+3/4,y,-z+3/4 148 x,-y+1/4,-z+1/4 149 z+1/2,x+1/2,y 150 z,-x+1/4,-y+1/4 151 -z+1/4,-x+3/4,y+1/2 152 -z+3/4,x,-y+3/4 153 y+1/2,z+1/2,x 154 -y+3/4,z,-x+3/4 155 y,-z+1/4,-x+1/4 156 -y+1/4,-z+3/4,x+1/2 157 y+1/4,x+3/4,-z+1/2 158 -y+1/2,-x+1/2,-z 159 y+3/4,-x,z+3/4 160 -y,x+1/4,z+1/4 161 x+1/4,z+3/4,-y+1/2 162 -x,z+1/4,y+1/4 163 -x+1/2,-z+1/2,-y 164 x+3/4,-z,y+3/4 165 z+1/4,y+3/4,-x+1/2 166 z+3/4,-y,x+3/4 167 -z,y+1/4,x+1/4 168 -z+1/2,-y+1/2,-x 169 -x+1/2,-y+1/2,-z 170 x+3/4,y+1/4,-z+1/2 171 x+1/4,-y,z+1/4 172 -x,y+3/4,z+3/4 173 -z+1/2,-x+1/2,-y 174 -z,x+3/4,y+3/4 175 z+3/4,x+1/4,-y+1/2 176 z+1/4,-x,y+1/4 177 -y+1/2,-z+1/2,-x 178 y+1/4,-z,x+1/4 179 -y,z+3/4,x+3/4 180 y+3/4,z+1/4,-x+1/2 181 -y+3/4,-x+1/4,z+1/2 182 y+1/2,x+1/2,z 183 -y+1/4,x,-z+1/4 184 y,-x+3/4,-z+3/4 185 -x+3/4,-z+1/4,y+1/2 186 x,-z+3/4,-y+3/4 187 x+1/2,z+1/2,y 188 -x+1/4,z,-y+1/4 189 -z+3/4,-y+1/4,x+1/2 190 -z+1/4,y,-x+1/4 191 z,-y+3/4,-x+3/4 192 z+1/2,y+1/2,x _cell_length_a 11.3970(4) _cell_length_b 11.3970(4) _cell_length_c 11.3970(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1480.37(9) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 814 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 28.49 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 9.2823 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3672 _exptl_absorpt_coefficient_mu 31.664 _exptl_crystal_description ? _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.532 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type ? _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector ? _diffrn_detector_area_resol_mean 16.1367 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 900 _diffrn_reflns_theta_min 3.1 _diffrn_reflns_theta_max 28.55 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0158 _diffrn_reflns_av_sigmaI/netI 0.0091 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 112 _reflns_number_gt 109 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0192 _refine_ls_wR_factor_gt 0.0623 _refine_ls_R_factor_all 0.0201 _refine_ls_wR_factor_all 0.0642 _refine_ls_goodness_of_fit_all 1.20 _refine_ls_goodness_of_fit_gt 1.18 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 112 _refine_ls_number_parameters 12 _refine_ls_number_restraints 0 _refine_ls_number_constraints 3 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0025000002I^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0458 _refine_ls_shift/su_mean 0.0060 _refine_diff_density_max 0.97 _refine_diff_density_min -0.90 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 1840(100) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.3393 1.1124 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.42715(5) 0.125 0.125 Uani 0.0088(3) 48 1 d . . . Ni1 Ni 0 0 0 Uani 0.0073(3) 16 1 d . . . Ni2 Ni 0.20403(7) 0.20403(7) 0.20403(7) Uani 0.0074(3) 32 0.962(7) d . . . Cd2 Cd 0.20403(7) 0.20403(7) 0.20403(7) Uani 0.0074(3) 32 0.038(7) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd1 Cd 0.0106(5) 0.0079(5) 0.0079(5) 0 0 0.0009(2) Ni1 Ni 0.0073(6) 0.0073(6) 0.0073(6) -0.0004(4) -0.0004(4) -0.0004(4) Ni2 Ni 0.0074(5) 0.0074(5) 0.0074(5) -0.0004(3) -0.0004(3) -0.0004(3) Cd2 Cd 0.0074(5) 0.0074(5) 0.0074(5) -0.0004(3) -0.0004(3) -0.0004(3) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 6349. 6439. 185. o 0 2 2 22261. 25773. 315. o 2 2 2 6022. 5548. 187. o 1 1 3 3004. 3009. 84. o 1 3 3 256572. 249737. 861. o 3 3 3 1706710. 1888380. 8506. o 0 0 4 532680. 526700. 2245. o 2 2 4 729240. 721415. 2401. o 0 4 4 1561900. 1718870. 8001. o 2 4 4 203031. 181486. 929. o 4 4 4 2410. 2139. 275. o 1 1 5 1401910. 1529010. 2645. o 1 3 5 7193. 7553. 133. o 3 3 5 29799. 26575. 375. o 1 5 5 237140. 228409. 1057. o 3 5 5 115576. 113609. 905. o 5 5 5 1560330. 1586930. 8940. o 0 2 6 1131. 2056. 124. o 2 2 6 130951. 124879. 762. o 2 4 6 2411. 2754. 106. o 4 4 6 5256. 5646. 310. o 0 6 6 1539390. 1531970. 5723. o 2 6 6 56601. 55878. 658. o 4 6 6 46577. 49466. 795. o 6 6 6 38350. 38861. 1776. o 1 1 7 24142. 24453. 261. o 1 3 7 89796. 88888. 479. o 3 3 7 548141. 516169. 2390. o 1 5 7 8257. 9801. 207. o 3 5 7 137339. 132618. 802. o 5 5 7 194956. 188309. 1641. o 1 7 7 401443. 372485. 2059. o 3 7 7 286334. 277470. 2030. o 5 7 7 38885. 39127. 1065. o 7 7 7 125940. 126333. 3533. o 0 0 8 169925. 171556. 1484. o 2 2 8 1281180. 1237280. 3157. o 0 4 8 4112. 4257. 189. o 2 4 8 73082. 71719. 547. o 4 4 8 1746. 2049. 262. o 2 6 8 91683. 92009. 734. o 4 6 8 1754. 1888. 157. o 6 6 8 73877. 72299. 1486. o 0 8 8 17059. 15273. 611. o 2 8 8 28831. 29515. 636. o 4 8 8 473943. 464622. 3643. o 6 8 8 824. 906. 333. < 8 8 8 390971. 385729. 6924. o 1 1 9 11764. 13024. 237. o 1 3 9 31062. 30687. 303. o 3 3 9 637084. 602726. 2509. o 1 5 9 122219. 122931. 821. o 3 5 9 24079. 22816. 406. o 5 5 9 124038. 123555. 1665. o 1 7 9 58564. 59551. 608. o 3 7 9 21237. 22880. 432. o 5 7 9 29996. 30037. 621. o 7 7 9 91933. 96567. 1883. o 1 9 9 26342. 26091. 600. o 3 9 9 49996. 52110. 974. o 5 9 9 212630. 205897. 2478. o 7 9 9 3740. 3984. 883. o 0 2 10 232150. 231020. 1303. o 2 2 10 243013. 233099. 1300. o 2 4 10 14522. 14763. 256. o 4 4 10 88354. 86011. 1026. o 0 6 10 434913. 416834. 2360. o 2 6 10 15557. 15829. 354. o 4 6 10 264261. 261325. 1764. o 6 6 10 28908. 30596. 813. o 2 8 10 52916. 54532. 657. o 4 8 10 44560. 44547. 800. o 6 8 10 31784. 33539. 712. o 0 10 10 600511. 575750. 5112. o 2 10 10 6700. 6300. 450. o 4 10 10 289319. 276472. 5909. o 1 1 11 62020. 63710. 800. o 1 3 11 46591. 46072. 510. o 3 3 11 84. 568. 156. o 1 5 11 212121. 210269. 1199. o 3 5 11 12200. 12964. 299. o 5 5 11 279367. 278475. 2516. o 1 7 11 57774. 59431. 663. o 3 7 11 116414. 114327. 1082. o 5 7 11 261. 590. 182. o 7 7 11 52440. 50722. 2472. o 1 9 11 39515. 39236. 577. o 3 9 11 1001. 1125. 213. o 0 0 12 340461. 337823. 3549. o 2 2 12 342261. 332685. 2342. o 0 4 12 44379. 43420. 976. o 2 4 12 6481. 6946. 288. o 4 4 12 21846. 21986. 709. o 2 6 12 204462. 198043. 1397. o 4 6 12 131. 480. 171. < 6 6 12 77243. 80041. 2091. o 0 8 12 200131. 190731. 2231. o 2 8 12 2637. 2322. 258. o 4 8 12 11914. 12542. 632. o 1 1 13 15556. 16389. 445. o 1 3 13 141225. 142931. 1191. o 3 3 13 140217. 141167. 2130. o 1 5 13 30488. 32072. 578. o 3 5 13 3996. 4367. 338. o 1 7 13 108. 734. 299. < 0 2 14 43535. 43938. 893. o 2 2 14 67487. 68213. 1355. o 2 4 14 23799. 25783. 1093. o 4 4 14 21347. 19991. 1721. o 0 6 14 24581. 22885. 1776. o 1 1 15 10757. 10590. 731. o 1 3 15 41699. 40525. 2311. o