#------------------------------------------------------------------------------ #$Date: 2018-06-10 12:09:49 +0100 (Sun, 10 Jun 2018) $ #$Revision: 208248 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/21/2102127.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102127 loop_ _publ_author_name 'Porcher, Florence' 'Souhassou, Mohamed' 'Graafsma, Heinz' 'Puig-Molina, Anna' 'Dusausoy, Yves' 'Lecomte, Claude' _publ_section_title ; Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 766 _journal_page_last 772 _journal_paper_doi 10.1107/S0108768100006893 _journal_volume 56 _journal_year 2000 _chemical_formula_analytical ; 'Na0.05(5) Cl0.3(3) Ca49.8(1) Al88.5(1) Si100.29(6) O384.0(6)' ; _chemical_formula_structural '(Ca (AlO4)2 (SiO4)2)48' _chemical_formula_sum 'Al96 Ca48 O384 Si96' _chemical_formula_weight 13380.3 _chemical_name_common 'Dehydrated Ca-A zeolite' _space_group_crystal_system cubic _space_group_IT_number 226 _space_group_name_Hall '-F 4a 2 3' _space_group_name_H-M_alt 'F m -3 c' _audit_creation_method 'a la main' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 24.47 _cell_length_b 24.47 _cell_length_c 24.47 _cell_measurement_temperature 293 _cell_volume 14652 _computing_cell_refinement 'Siemens Smart' _computing_data_collection 'Siemens Smart' _computing_data_reduction 'Siemens Smart + SORTAV' _computing_structure_refinement Molly _computing_structure_solution 'Nrcvax (Gabe et al., 1989)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Siemens Smart CCD' _diffrn_measurement_method \w _diffrn_radiation_source E.S.R.F. _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength .248 _diffrn_reflns_av_R_equivalents .0593 _diffrn_reflns_limit_h_max 64 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -61 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_limit_l_min -54 _diffrn_reflns_number 16629 _diffrn_reflns_theta_max 20.32 _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.517 _exptl_crystal_description 'Transparent cubic crystals' _exptl_crystal_size_max .11 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .09 _refine_diff_density_max 6.4 _refine_diff_density_min 1.5 _refine_ls_goodness_of_fit_all 2.96 _refine_ls_goodness_of_fit_obs 2.96 _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 1147 _refine_ls_R_factor_all .0765 _refine_ls_R_factor_obs .0765 _refine_ls_shift/esd_max .3 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^ _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0744 _refine_ls_wR_factor_obs .0744 _reflns_number_observed 1269 _reflns_number_total 1269 _reflns_threshold_expression I>0 _cod_data_source_file br0095.cif _cod_depositor_comments ; Updating space group information. Antanas Vaitkus, 2018-06-11 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/\s^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall '-F 4n 2 3' _cod_database_code 2102127 loop_ _space_group_symop_id _space_group_symop_operation_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 1/2+Y,1/2+X,1/2-Z 14 1/2-Y,1/2-X,1/2-Z 15 1/2+Y,1/2-X,1/2+Z 16 1/2-Y,1/2+X,1/2+Z 17 1/2+X,1/2+Z,1/2-Y 18 1/2-X,1/2+Z,1/2+Y 19 1/2-X,1/2-Z,1/2-Y 20 1/2+X,1/2-Z,1/2+Y 21 1/2+Z,1/2+Y,1/2-X 22 1/2+Z,1/2-Y,1/2+X 23 1/2-Z,1/2+Y,1/2+X 24 1/2-Z,1/2-Y,1/2-X 25 -X,-Y,-Z 26 X,Y,-Z 27 X,-Y,Z 28 -X,Y,Z 29 -Z,-X,-Y 30 -Z,X,Y 31 Z,X,-Y 32 Z,-X,Y 33 -Y,-Z,-X 34 Y,-Z,X 35 -Y,Z,X 36 Y,Z,-X 37 1/2-Y,1/2-X,1/2+Z 38 1/2+Y,1/2+X,1/2+Z 39 1/2-Y,1/2+X,1/2-Z 40 1/2+Y,1/2-X,1/2-Z 41 1/2-X,1/2-Z,1/2+Y 42 1/2+X,1/2-Z,1/2-Y 43 1/2+X,1/2+Z,1/2+Y 44 1/2-X,1/2+Z,1/2-Y 45 1/2-Z,1/2-Y,1/2+X 46 1/2-Z,1/2+Y,1/2-X 47 1/2+Z,1/2-Y,1/2-X 48 1/2+Z,1/2+Y,1/2+X 49 X,1/2+Y,1/2+Z 50 -X,1/2-Y,1/2+Z 51 -X,1/2+Y,1/2-Z 52 X,1/2-Y,1/2-Z 53 Z,1/2+X,1/2+Y 54 Z,1/2-X,1/2-Y 55 -Z,1/2-X,1/2+Y 56 -Z,1/2+X,1/2-Y 57 Y,1/2+Z,1/2+X 58 -Y,1/2+Z,1/2-X 59 Y,1/2-Z,1/2-X 60 -Y,1/2-Z,1/2+X 61 1/2+Y,X,-Z 62 1/2-Y,-X,-Z 63 1/2+Y,-X,Z 64 1/2-Y,X,Z 65 1/2+X,Z,-Y 66 1/2-X,Z,Y 67 1/2-X,-Z,-Y 68 1/2+X,-Z,Y 69 1/2+Z,Y,-X 70 1/2+Z,-Y,X 71 1/2-Z,Y,X 72 1/2-Z,-Y,-X 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 1/2-Y,-X,Z 86 1/2+Y,X,Z 87 1/2-Y,X,-Z 88 1/2+Y,-X,-Z 89 1/2-X,-Z,Y 90 1/2+X,-Z,-Y 91 1/2+X,Z,Y 92 1/2-X,Z,-Y 93 1/2-Z,-Y,X 94 1/2-Z,Y,-X 95 1/2+Z,-Y,-X 96 1/2+Z,Y,X 97 1/2+X,Y,1/2+Z 98 1/2-X,-Y,1/2+Z 99 1/2-X,Y,1/2-Z 100 1/2+X,-Y,1/2-Z 101 1/2+Z,X,1/2+Y 102 1/2+Z,-X,1/2-Y 103 1/2-Z,-X,1/2+Y 104 1/2-Z,X,1/2-Y 105 1/2+Y,Z,1/2+X 106 1/2-Y,Z,1/2-X 107 1/2+Y,-Z,1/2-X 108 1/2-Y,-Z,1/2+X 109 Y,1/2+X,-Z 110 -Y,1/2-X,-Z 111 Y,1/2-X,Z 112 -Y,1/2+X,Z 113 X,1/2+Z,-Y 114 -X,1/2+Z,Y 115 -X,1/2-Z,-Y 116 X,1/2-Z,Y 117 Z,1/2+Y,-X 118 Z,1/2-Y,X 119 -Z,1/2+Y,X 120 -Z,1/2-Y,-X 121 1/2-X,-Y,1/2-Z 122 1/2+X,Y,1/2-Z 123 1/2+X,-Y,1/2+Z 124 1/2-X,Y,1/2+Z 125 1/2-Z,-X,1/2-Y 126 1/2-Z,X,1/2+Y 127 1/2+Z,X,1/2-Y 128 1/2+Z,-X,1/2+Y 129 1/2-Y,-Z,1/2-X 130 1/2+Y,-Z,1/2+X 131 1/2-Y,Z,1/2+X 132 1/2+Y,Z,1/2-X 133 -Y,1/2-X,Z 134 Y,1/2+X,Z 135 -Y,1/2+X,-Z 136 Y,1/2-X,-Z 137 -X,1/2-Z,Y 138 X,1/2-Z,-Y 139 X,1/2+Z,Y 140 -X,1/2+Z,-Y 141 -Z,1/2-Y,X 142 -Z,1/2+Y,-X 143 Z,1/2-Y,-X 144 Z,1/2+Y,X 144 1/2+X,1/2+Y,Z 146 1/2-X,1/2-Y,Z 147 1/2-X,1/2+Y,-Z 148 1/2+X,1/2-Y,-Z 149 1/2+Z,1/2+X,Y 150 1/2+Z,1/2-X,-Y 151 1/2-Z,1/2-X,Y 152 1/2-Z,1/2+X,-Y 153 1/2+Y,1/2+Z,X 154 1/2-Y,1/2+Z,-X 155 1/2+Y,1/2-Z,-X 156 1/2-Y,1/2-Z,X 157 Y,X,1/2-Z 158 -Y,-X,1/2-Z 159 Y,-X,1/2+Z 160 -Y,X,1/2+Z 161 X,Z,1/2-Y 162 -X,Z,1/2+Y 163 -X,-Z,1/2-Y 164 X,-Z,1/2+Y 165 Z,Y,1/2-X 166 Z,-Y,1/2+X 167 -Z,Y,1/2+X 168 -Z,-Y,1/2-X 169 1/2-X,1/2-Y,-Z 170 1/2+X,1/2+Y,-Z 171 1/2+X,1/2-Y,Z 172 1/2-X,1/2+Y,Z 173 1/2-Z,1/2-X,-Y 174 1/2-Z,1/2+X,Y 175 1/2+Z,1/2+X,-Y 176 1/2+Z,1/2-X,Y 177 1/2-Y,1/2-Z,-X 178 1/2+Y,1/2-Z,X 179 1/2-Y,1/2+Z,X 180 1/2+Y,1/2+Z,-X 181 -Y,-X,1/2+Z 182 Y,X,1/2+Z 183 -Y,X,1/2-Z 184 Y,-X,1/2-Z 185 -X,-Z,1/2+Y 186 X,-Z,1/2-Y 187 X,Z,1/2+Y 188 -X,Z,1/2-Y 189 -Z,-Y,1/2+X 190 -Z,Y,1/2-X 191 Z,-Y,1/2-X 192 Z,Y,1/2+X loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si .0217(6) .0151(6) .0115(5) .00 .00 .0051(4) Al .0271(8) .0108(6) .0149(6) .00 .00 .0043(5) O1 .071(3) .054(2) .0120(10) .00 .00 -.001(2) O2 .130(4) .036(3) .036(3) .00 .00 .029(2) O3 .039(2) .046(2) .0510(10) .0190(10) .0000(10) .0050(10) Ca1 .042(2) .042(2) .042(2) .010(3) .010(3) .010(3) Ca2 .0460(10) .0460(10) .0460(10) .012(2) .012(2) .012(2) Ca3 .030(10) .030(10) .030(10) .019(6) -.002(6) .006(4) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_occupancy _atom_site_type_symbol Si .00 .09214(6) .18414(5) .0161(6) Uani d 1 Si Al .00 .18742(5) .09096(7) .0176(6) Uani d 1 Al O1 .00 .1088(2) .2460(2) .046(2) Uani d 1 O O2 .00 .14216(2) .1435(2) .067(3) Uani d 1 O O3 .05350(10) .057410(10) .16780(10) .045(2) Uani d 1 O Ca1 .0683(3) .0683(3) .0683(3) .042(2) Uani d .15 Ca Ca2 .08698(2) .08698(2) .08698(2) .0460(10) Uani d .3 Ca Ca3 .105(2) .0977(3) .109(2) .030(10) Uani d .1 Ca loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Si O1 Al 149.9(3) y Si O2 Al 169.8(3) y Si O3 Al 141.6(2) y O1 Si O2 114.0(2) y O1 Si O3 112.10(10) y O2 Si O3 104.70(10) y O3 Si O3 108.70(10) y O1 Al O2 115.7(2) y O1 Al O3 113.70(10) y O2 Al O3 102.60(10) y O3 Al O3 107.30(10) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Si O1 1.568(5) y Si O2 1.577(3) y Si O3 1.611(2) y Al O1 1.687(5) y Al O2 1.697(4) y Al O3 1.745(2) y Ca1 O3 2.476(8) y Ca2 O3 2.260(2) y Ca2 O2 2.875(2) y Ca3 O3 2.15(4) y Ca3 O3 2.26(4) y Ca3 O3 2.48(4) y Ca3 O2 2.69(2) y Ca3 O2 2.92(5) y