#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000173.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_4000173 _journal_name_full 'Chemistry of Materials' _journal_year 2002 loop_ _publ_author_name 'Sykora, Richard E.' 'Ok, Kang Min' 'Halasyamani, P. Shiv' 'Wells, Daniel M.' 'Albrecht-Schmitt, T. E.' _chemical_formula_structural 'Cs[(VO)2(IO3)3O2]' _chemical_formula_sum 'Cs I3 O13 V2' _chemical_formula_weight 823.49 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Ima2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y, z' '-x+1/2, y, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' '-x+1, y+1/2, z+1/2' _cell_length_a 14.1810(10) _cell_length_b 10.3178(8) _cell_length_c 8.0756(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1181.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 28.32 _exptl_crystal_description 'prism' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.106 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.086 _exptl_crystal_density_meas nm _exptl_crystal_density_diffrn 4.629 _exptl_crystal_density_method calcd _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 12.523 _exptl_absorpt_correction_type 'multiscan (SADABS)' _exptl_absorpt_correction_T_min '0.677889 ratio of min/max' _exptl_absorpt_correction_T_max '0.677889 ratio of min/max' _diffrn_ambient_temperature 193(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 'Bruker APEX' _diffrn_measurement_method '0.3 wide w/ exposures' _diffrn_standards_number na _diffrn_standards_interval_count na _diffrn_standards_interval_time na _diffrn_standards_decay_% 0 _diffrn_reflns_number 5659 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 28.32 _reflns_number_total 1519 _reflns_number_observed 1518 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.2510P] 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 na _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00019(6) _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 0.16(8) _refine_ls_number_reflns 1519 _refine_ls_number_parameters 95 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_obs 0.0302 _refine_ls_wR_factor_all 0.0851 _refine_ls_wR_factor_obs 0.0851 _refine_ls_goodness_of_fit_all 1.313 _refine_ls_goodness_of_fit_obs 1.314 _refine_ls_restrained_S_all 1.313 _refine_ls_restrained_S_obs 1.313 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group V1 V 0.3713(2) 0.0147(2) -0.3835(3) 0.0219(5) Uani 1 d . . I1 I 0.50575(4) -0.24451(7) -0.60547(11) 0.0112(2) Uani 1 d . . I2 I 0.2500 -0.22905(8) -0.14762(9) 0.0080(2) Uani 1 d S . Cs1 Cs 0.2500 0.38735(10) -0.37153(15) 0.0194(2) Uani 1 d S . O1 O 0.5198(6) -0.3371(9) -0.4226(10) 0.020(2) Uani 1 d . . O2 O 0.4015(6) -0.1460(8) -0.5574(10) 0.016(2) Uani 1 d . . O3 O 0.5998(6) -0.1202(7) -0.5759(11) 0.016(2) Uani 1 d . . O4 O 0.2500 -0.1680(10) 0.0639(15) 0.013(2) Uani 1 d S . O5 O 0.3484(5) -0.1292(8) -0.2233(10) 0.0135(15) Uani 1 d . . O6 O 0.3480(5) 0.1286(7) -0.2517(10) 0.015(2) Uani 1 d . . O7 O 0.5000 0.0000 -0.3275(13) 0.015(2) Uani 1 d S . O8 O 0.2500 -0.0114(11) -0.4696(14) 0.012(2) 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 V1 0.0418(12) 0.0088(8) 0.0151(10) 0.0030(8) 0.0175(9) 0.0012(8) I1 0.0108(3) 0.0124(3) 0.0105(3) -0.0018(2) 0.0001(2) 0.0002(2) I2 0.0090(4) 0.0079(4) 0.0071(4) 0.0027(3) 0.000 0.000 Cs1 0.0195(4) 0.0167(4) 0.0219(5) 0.0040(4) 0.000 0.000 O1 0.028(4) 0.023(4) 0.008(4) 0.003(3) -0.003(3) 0.008(4) O2 0.012(3) 0.014(4) 0.020(4) -0.007(3) 0.001(3) 0.001(3) O3 0.013(3) 0.018(4) 0.017(4) -0.006(3) 0.003(3) -0.008(3) O4 0.009(5) 0.009(5) 0.022(6) 0.001(4) 0.000 0.000 O5 0.006(3) 0.017(4) 0.017(4) 0.004(3) 0.002(3) -0.004(3) O6 0.008(3) 0.015(4) 0.021(4) 0.000(3) -0.003(3) 0.001(3) O7 0.026(6) 0.017(5) 0.004(5) 0.000 0.000 0.003(4) O8 0.005(5) 0.019(5) 0.012(5) 0.002(4) 0.000 0.000