#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100706.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100706 _chemical_formula_moiety Rb3In(H2O)Si5O13 _chemical_formula_sum 'H2 In O14 Rb3 Si5' _chemical_formula_weight 737.70 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rb' 'Rb' -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 9.0697(5) _cell_length_b 11.5456(6) _cell_length_c 13.9266(8) _cell_angle_alpha 90.00 _cell_angle_beta 102.3000(10) _cell_angle_gamma 90.00 _cell_volume 1424.85(14) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description tablet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu '12.334 mm-1' _exptl_absorpt_correction_type 'empirical based on symmetry equivalents' _exptl_absorpt_correction_T_min 0.514 _exptl_absorpt_correction_T_max 0.966 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4937 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 28.31 _reflns_number_total 2551 _reflns_number_gt 2524 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00277(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 2551 _refine_ls_number_parameters 209 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0209 _refine_ls_wR_factor_ref 0.0522 _refine_ls_wR_factor_gt 0.0521 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rb1 Rb 0.92365(6) -0.22627(4) 0.05771(4) 0.02439(12) Uani 1 1 d . . . Rb2 Rb 0.95896(6) -0.22257(4) 0.53158(4) 0.02380(12) Uani 1 1 d . . . Rb3 Rb 0.89786(6) 0.00220(4) 0.29430(4) 0.02414(12) Uani 1 1 d . . . In1 In 0.64939(4) 0.25154(2) 0.32074(3) 0.00969(8) Uani 1 1 d . . . Si1 Si 1.26463(13) 0.17414(9) 0.27674(8) 0.0093(2) Uani 1 1 d . . . Si2 Si 0.50425(13) -0.17531(9) 0.29957(9) 0.0108(2) Uani 1 1 d . . . Si3 Si 0.61613(14) -0.00296(9) 0.46604(9) 0.0106(2) Uani 1 1 d . . . Si4 Si 1.24883(13) -0.04806(9) 0.16567(8) 0.0097(2) Uani 1 1 d . . . Si5 Si 1.26707(13) 0.00153(9) 0.45685(9) 0.0097(2) Uani 1 1 d . . . O1 O 1.2579(4) 0.0927(2) 0.1796(2) 0.0141(6) Uani 1 1 d . . . O2 O 1.1098(4) 0.2481(2) 0.2434(3) 0.0147(6) Uani 1 1 d . . . O3 O 1.4090(4) 0.2549(2) 0.3021(3) 0.0147(8) Uani 1 1 d . . . O4 O 1.2402(4) 0.0943(3) 0.3677(2) 0.0191(7) Uani 1 1 d . . . O5 O 0.3916(5) -0.2515(2) 0.3457(3) 0.0165(8) Uani 1 1 d . . . O6 O 0.6223(4) -0.0979(3) 0.3795(3) 0.0199(7) Uani 1 1 d . . . O7 O 0.4200(4) -0.0911(3) 0.2118(3) 0.0217(7) Uani 1 1 d . . . O8 O 0.7374(4) -0.0453(3) 0.5637(3) 0.0211(7) Uani 1 1 d . . . O9 O 0.6563(4) 0.1232(3) 0.4355(3) 0.0170(7) Uani 1 1 d . . . O10 O 0.4485(4) -0.0170(3) 0.4917(3) 0.0174(6) Uani 1 1 d . . . O11 O 1.1263(4) -0.1109(3) 0.2125(2) 0.0132(6) Uani 1 1 d . . . O12 O 1.2152(4) -0.0705(3) 0.0470(2) 0.0150(6) Uani 1 1 d . . . O13 O 1.1718(4) -0.1147(3) 0.4317(2) 0.0140(7) Uani 1 1 d . . . O14 O 0.6318(4) 0.1264(3) 0.2062(3) 0.0179(7) Uani 1 1 d . . . H2 H 0.6184 0.1209 0.1433 0.050 Uiso 1 1 d . . . H1 H 0.5832 0.0729 0.2174 0.050 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rb1 0.0249(3) 0.0243(2) 0.0203(3) -0.00178(19) -0.00366(18) -0.00198(19) Rb2 0.0266(3) 0.0250(2) 0.0223(2) -0.00036(18) 0.0107(2) 0.0006(2) Rb3 0.0207(2) 0.0167(2) 0.0348(3) 0.00114(19) 0.0056(2) 0.00499(14) In1 0.00966(14) 0.00969(11) 0.01014(14) 0.00011(9) 0.00307(9) -0.00036(9) Si1 0.0098(5) 0.0084(5) 0.0107(5) 0.0003(4) 0.0041(4) 0.0006(4) Si2 0.0097(5) 0.0105(4) 0.0128(5) 0.0003(4) 0.0039(4) 0.0016(4) Si3 0.0112(6) 0.0097(5) 0.0113(5) -0.0002(4) 0.0033(4) -0.0007(4) Si4 0.0114(5) 0.0090(5) 0.0097(5) 0.0007(4) 0.0043(4) 0.0009(4) Si5 0.0108(6) 0.0095(5) 0.0095(5) -0.0003(3) 0.0036(4) -0.0004(4) O1 0.0181(15) 0.0116(13) 0.0136(15) -0.0010(11) 0.0054(12) -0.0008(12) O2 0.0135(17) 0.0171(14) 0.0134(16) -0.0019(11) 0.0025(13) 0.0053(11) O3 0.0105(19) 0.0137(18) 0.021(2) -0.0025(12) 0.0058(15) -0.0024(10) O4 0.0237(18) 0.0202(15) 0.0146(16) 0.0040(12) 0.0065(13) -0.0022(13) O5 0.0124(19) 0.0157(19) 0.0214(19) 0.0029(11) 0.0037(14) 0.0006(11) O6 0.0189(17) 0.0202(15) 0.0224(16) -0.0096(13) 0.0087(14) -0.0046(13) O7 0.0124(16) 0.0265(16) 0.0266(18) 0.0124(14) 0.0050(13) 0.0055(13) O8 0.0159(17) 0.0303(18) 0.0171(16) 0.0060(14) 0.0037(13) 0.0038(14) O9 0.0210(18) 0.0134(15) 0.0167(16) 0.0059(13) 0.0041(14) -0.0033(13) O10 0.0100(15) 0.0240(15) 0.0192(16) 0.0002(12) 0.0054(12) 0.0009(12) O11 0.0109(15) 0.0139(14) 0.0155(15) 0.0012(12) 0.0041(12) 0.0003(12) O12 0.0230(16) 0.0132(14) 0.0100(15) -0.0009(10) 0.0066(12) -0.0027(12) O13 0.0181(18) 0.0120(15) 0.0132(15) -0.0021(12) 0.0064(13) -0.0020(13) O14 0.0206(18) 0.0173(16) 0.0166(16) -0.0029(13) 0.0055(14) -0.0024(14) _cod_database_code 1100706