#------------------------------------------------------------------------------ #$Date: 2018-06-10 12:34:46 +0100 (Sun, 10 Jun 2018) $ #$Revision: 208250 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000095.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_4000095 loop_ _publ_author_name 'Ok, Kang Min' 'Halasyamani, P. Shiv' _publ_section_title ; New Tellurites: Syntheses, Structures, and Characterization of K2Te4O9·3.2H2O, KGaTe6O14, and KGaTe2O6·1.8H2O ; _journal_coden_ASTM CMATEX _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 4278 _journal_page_last 4284 _journal_paper_doi 10.1021/cm0103489 _journal_volume 13 _journal_year 2001 _chemical_formula_sum 'Ga K O14 Te6' _chemical_formula_weight 1098.42 _space_group_crystal_system cubic _space_group_IT_number 205 _space_group_name_Hall '-P 2ac 2ab 3' _space_group_name_H-M_alt 'P a -3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.9267(3) _cell_length_b 10.9267(3) _cell_length_c 10.9267(3) _cell_measurement_temperature 293.0(2) _cell_volume 1304.57(6) _diffrn_ambient_temperature 293.0(2) _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_av_sigmaI/netI 0.0053 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 1 _diffrn_reflns_number 505 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 3.23 _exptl_absorpt_coefficient_mu 15.657 _exptl_crystal_density_diffrn 5.593 _exptl_crystal_F_000 1896 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.625 _refine_diff_density_min -0.827 _refine_diff_density_rms 0.171 _refine_ls_extinction_coef 0.00166(6) _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_all 1.319 _refine_ls_goodness_of_fit_gt 1.321 _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 505 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.319 _refine_ls_restrained_S_obs 1.321 _refine_ls_R_factor_all 0.0175 _refine_ls_R_factor_gt 0.0173 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+10.3928P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0462 _refine_ls_wR_factor_gt 0.0461 _reflns_number_gt 501 _reflns_number_total 505 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; Updating space group information. Antanas Vaitkus, 2018-06-11 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+10.3928P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0144P)^2^+10.3928P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall 'P a -3' _cod_database_code 4000095 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 '-x, y+1/2, -z+1/2' 4 'x+1/2, -y+1/2, -z' 5 'z, x, y' 6 'z+1/2, -x+1/2, -y' 7 '-z+1/2, -x, y+1/2' 8 '-z, x+1/2, -y+1/2' 9 'y, z, x' 10 '-y, z+1/2, -x+1/2' 11 'y+1/2, -z+1/2, -x' 12 '-y+1/2, -z, x+1/2' 13 '-x, -y, -z' 14 'x-1/2, y, -z-1/2' 15 'x, -y-1/2, z-1/2' 16 '-x-1/2, y-1/2, z' 17 '-z, -x, -y' 18 '-z-1/2, x-1/2, y' 19 'z-1/2, x, -y-1/2' 20 'z, -x-1/2, y-1/2' 21 '-y, -z, -x' 22 'y, -z-1/2, x-1/2' 23 '-y-1/2, z-1/2, x' 24 'y-1/2, z, -x-1/2' 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Te Te 0.27159(3) 0.50895(3) 0.26507(3) 0.01031(14) Uani 1 d . . Ga Ga 0.5 0.5 0.5 0.0083(2) Uani 1 d S . K K 0.5 0.5 0 0.0157(5) Uani 1 d S . O1 O 0.3753(3) 0.3892(3) 0.1936(3) 0.0130(6) Uani 1 d . . O2 O 0.3744(3) 0.5666(3) 0.3866(3) 0.0131(6) Uani 1 d . . O3 O 0.3528(3) 0.6472(3) 0.1472(3) 0.0126(11) Uani 1 d S . 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 Te 0.0091(2) 0.0111(2) 0.0107(2) -0.00237(10) -0.00204(10) 0.00130(10) Ga 0.0083(2) 0.0083(2) 0.0083(2) -0.0003(2) -0.0003(2) -0.0003(2) K 0.0157(5) 0.0157(5) 0.0157(5) -0.0018(5) 0.0018(5) 0.0018(5) O1 0.016(2) 0.0112(15) 0.0112(15) -0.0008(12) 0.0012(12) 0.0041(12) O2 0.0140(15) 0.012(2) 0.0132(15) -0.0005(12) -0.0057(12) -0.0002(12) O3 0.0126(11) 0.0126(11) 0.0126(11) 0.0008(12) -0.0008(12) -0.0008(12) 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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'