data_4000170 _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 'RbVO2(IO3)2' _chemical_formula_sum 'I2 O8 Rb V' _chemical_formula_weight 518.21 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.2878(9) _cell_length_b 7.9830(10) _cell_length_c 9.669(2) _cell_angle_alpha 72.456(3) _cell_angle_beta 89.686(3) _cell_angle_gamma 87.929(3) _cell_volume 388.91(12) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 28.29 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.084 _exptl_crystal_size_mid 0.064 _exptl_crystal_size_min 0.040 _exptl_crystal_density_meas nm _exptl_crystal_density_diffrn 4.425 _exptl_crystal_density_method calcd _exptl_crystal_F_000 460 _exptl_absorpt_coefficient_mu 15.438 _exptl_absorpt_correction_type 'multiscan (SADABS)' _exptl_absorpt_correction_T_min '0.529084 ratio of min/max' _exptl_absorpt_correction_T_max '0.529084 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 3994 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0556 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1909 _reflns_number_observed 1672 _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^)+(0.0429P)^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 na _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1909 _refine_ls_number_parameters 110 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_obs 0.0350 _refine_ls_wR_factor_all 0.0884 _refine_ls_wR_factor_obs 0.0841 _refine_ls_goodness_of_fit_all 1.030 _refine_ls_goodness_of_fit_obs 1.052 _refine_ls_restrained_S_all 1.030 _refine_ls_restrained_S_obs 1.052 _refine_ls_shift/esd_max -4.888 _refine_ls_shift/esd_mean 0.045 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 I1 I 0.24281(7) 0.63456(5) 0.22478(4) 0.01152(14) Uani 1 d . . I2 I 0.68318(7) 0.84831(5) 0.43834(4) 0.01243(14) Uani 1 d . . Rb1 Rb 0.73314(12) 0.80613(8) -0.08391(7) 0.0176(2) Uani 1 d . . V1 V -0.2459(2) 0.37064(14) 0.30327(12) 0.0121(2) Uani 1 d . . O6 O 0.3790(8) 0.9588(6) 0.3838(5) 0.0184(10) Uani 1 d . . O5 O 0.5794(8) 0.6701(6) 0.5970(5) 0.0170(9) Uani 1 d . . O3 O 0.5046(8) 0.5289(6) 0.1560(5) 0.0142(9) Uani 1 d . . O2 O -0.0013(8) 0.5110(6) 0.1665(5) 0.0146(9) Uani 1 d . . O1 O 0.2159(9) 0.8319(6) 0.0779(5) 0.0190(10) Uani 1 d . . O8 O -0.0876(8) 0.3547(6) 0.4517(5) 0.0186(10) Uani 1 d . . O4 O 0.7030(9) 0.7314(7) 0.3054(5) 0.0220(10) Uani 1 d . . O7 O -0.2001(9) 0.1857(6) 0.2668(5) 0.0187(10) Uani 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 I1 0.0086(2) 0.0133(2) 0.0121(2) -0.00299(15) -0.00035(14) -0.00064(14) I2 0.0105(2) 0.0146(2) 0.0113(2) -0.0026(2) 0.00045(14) -0.00175(15) Rb1 0.0156(3) 0.0189(3) 0.0167(3) -0.0029(2) 0.0002(2) -0.0014(2) V1 0.0075(5) 0.0142(5) 0.0129(5) -0.0015(4) -0.0001(4) -0.0013(4) O6 0.012(2) 0.021(2) 0.018(2) 0.001(2) -0.001(2) 0.002(2) O5 0.011(2) 0.019(2) 0.017(2) 0.000(2) 0.003(2) 0.000(2) O3 0.007(2) 0.019(2) 0.019(2) -0.009(2) 0.001(2) 0.002(2) O2 0.010(2) 0.019(2) 0.014(2) -0.004(2) 0.000(2) -0.002(2) O1 0.016(2) 0.013(2) 0.024(3) 0.000(2) -0.004(2) -0.003(2) O8 0.007(2) 0.026(2) 0.022(2) -0.006(2) -0.004(2) -0.002(2) O4 0.021(3) 0.028(3) 0.021(2) -0.013(2) 0.000(2) 0.000(2) O7 0.015(2) 0.019(2) 0.023(3) -0.008(2) 0.005(2) -0.003(2)