#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000096.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_4000096 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_moiety 'Ga1 K1 O7.8 Te2 H3.6' _chemical_formula_structural 'K GA TE2 O7.8 H3.6' _chemical_formula_sum 'Ga H3.6 K O7.8 Te2' _chemical_formula_weight 492.42 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 115.3950(10) _cell_angle_beta 93.9730(10) _cell_angle_gamma 116.0110(10) _cell_formula_units_Z 3 _cell_length_a 8.8361(6) _cell_length_b 9.1648(6) _cell_length_c 9.9531(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293.0(2) _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_measurement_wavelength 0.71073 _cell_volume 620.63(7) _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.949 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 654 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.336 _refine_diff_density_min -0.955 _refine_diff_density_rms 0.195 _refine_ls_extinction_coef 0.0030(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 167 _refine_ls_number_reflns 2638 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0234 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.3823P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0619 _refine_ls_wR_factor_ref 0.0632 _cod_original_formula_sum 'Ga K O7.8 Te2 H3.6' _cod_database_code 4000096 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 1.31013(18) -0.1291(2) 0.76858(16) 0.0291(3) Uani 1 1 d . . . K2 K 1.5 -0.5 0.5 0.0313(4) Uani 1 2 d S . . Te1 Te 0.93500(4) -0.07096(4) 0.80018(4) 0.01183(10) Uani 1 1 d . . . Te2 Te 1.39160(4) -0.67654(4) 0.78633(4) 0.01164(10) Uani 1 1 d . . . Te3 Te 0.96851(4) -0.64288(4) 0.78448(4) 0.01165(10) Uani 1 1 d . . . Ga1 Ga 1 -1 0.5 0.01107(16) Uani 1 2 d S . . Ga2 Ga 0.80418(7) -0.37648(8) 0.90870(6) 0.01102(13) Uani 1 1 d . . . O1 O 1.1473(5) 0.1119(5) 0.9704(4) 0.0149(7) Uani 1 1 d . . . O2 O 1.3137(5) -0.5483(5) 0.9426(4) 0.0162(7) Uani 1 1 d . . . O3 O 1.5668(5) -0.4641(5) 0.7881(4) 0.0140(7) Uani 1 1 d . . . O4 O 0.8618(5) -0.8941(5) 0.6200(4) 0.0166(7) Uani 1 1 d . . . O5 O 0.9702(5) -0.6977(5) 0.9487(4) 0.0157(7) Uani 1 1 d . . . O6 O 0.7599(5) -0.6336(5) 0.7780(4) 0.0146(7) Uani 1 1 d . . . O7 O 0.9321(5) -0.2866(5) 0.7790(4) 0.0138(7) Uani 1 1 d . . . O8 O 1.2192(5) -0.7443(5) 0.6149(4) 0.0155(7) Uani 1 1 d . . . O9 O 1.0622(5) -0.0531(5) 0.6582(4) 0.0170(8) Uani 1 1 d . . . O10 O 1.1812(7) -0.4924(7) 0.5558(5) 0.0299(11) Uani 0.9 1 d P . . O11 O 1.3741(7) -0.1875(7) 1.0065(6) 0.0308(11) Uani 0.9 1 d P . . O12 O 0.4982(6) -1.1544(7) 0.5510(6) 0.0317(11) Uani 0.9 1 d P . . 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 K1 0.0280(7) 0.0267(7) 0.0314(7) 0.0138(6) 0.0066(6) 0.0146(6) K2 0.0337(11) 0.0399(11) 0.0232(9) 0.0203(9) 0.0088(8) 0.0173(9) Te1 0.01159(17) 0.01228(17) 0.01100(17) 0.00645(13) 0.00315(12) 0.00531(14) Te2 0.01119(17) 0.01234(17) 0.01193(17) 0.00655(13) 0.00402(12) 0.00613(14) Te3 0.01248(17) 0.01258(17) 0.01120(17) 0.00656(13) 0.00464(12) 0.00691(14) Ga1 0.0119(4) 0.0117(4) 0.0089(4) 0.0055(3) 0.0035(3) 0.0054(3) Ga2 0.0111(3) 0.0116(3) 0.0101(3) 0.0057(2) 0.0036(2) 0.0054(2) O1 0.0166(18) 0.0124(17) 0.0124(17) 0.0045(14) 0.0025(14) 0.0071(15) O2 0.0159(18) 0.022(2) 0.0157(18) 0.0113(16) 0.0101(15) 0.0118(16) O3 0.0109(17) 0.0141(18) 0.0164(18) 0.0102(15) 0.0033(14) 0.0039(15) O4 0.0167(18) 0.0165(19) 0.0130(17) 0.0045(15) 0.0046(14) 0.0090(16) O5 0.0148(18) 0.0201(19) 0.0142(17) 0.0114(15) 0.0048(14) 0.0080(16) O6 0.0117(17) 0.0131(17) 0.0152(18) 0.0048(14) 0.0013(14) 0.0065(15) O7 0.0184(18) 0.0099(17) 0.0151(17) 0.0069(14) 0.0074(14) 0.0079(15) O8 0.0122(17) 0.0163(18) 0.0139(18) 0.0081(15) 0.0009(14) 0.0045(15) O9 0.0197(19) 0.024(2) 0.0147(18) 0.0141(16) 0.0084(15) 0.0128(17) O10 0.048(3) 0.020(2) 0.017(2) 0.0066(19) 0.008(2) 0.019(2) O11 0.028(3) 0.023(2) 0.037(3) 0.019(2) 0.007(2) 0.006(2) O12 0.027(3) 0.032(3) 0.030(3) 0.015(2) 0.011(2) 0.011(2)