#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000468.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_4000468 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'In O7 P2 Rb' _chemical_formula_weight 374.23 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.55230(10) _cell_length_b 10.4201(3) _cell_length_c 8.5026(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.4330(10) _cell_angle_gamma 90.00 _cell_volume 644.99(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6082 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 31.50 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max .44 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.854 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 11.645 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min .3655 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 6246 _diffrn_reflns_av_R_equivalents 0.0466 _diffrn_reflns_av_sigmaI/netI 0.0347 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 31.50 _reflns_number_total 2141 _reflns_number_gt 2024 _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^)+(0.0551P)^2^+2.9581P] 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 0.088(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2141 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_ref 0.0404 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0967 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_restrained_S_all 1.146 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_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_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 In In 0.73611(3) 0.09965(3) 0.25691(3) 0.00467(13) Uani 1 1 d . . . Rb Rb 0.31339(6) 0.18488(5) 0.44847(5) 0.01685(15) Uani 1 1 d . . . P1 P 0.63237(14) 0.09641(9) 0.82559(13) 0.0055(2) Uani 1 1 d . . . P2 P -0.06190(13) 0.13603(10) 0.68712(12) 0.0054(2) Uani 1 1 d . . . O1 O 0.5069(4) -0.0038(3) 0.7220(4) 0.0087(5) Uani 1 1 d . . . O2 O -0.1643(4) 0.0659(3) 0.8077(4) 0.0111(6) Uani 1 1 d . . . O3 O -0.0478(4) 0.2778(3) 0.7308(4) 0.0105(6) Uani 1 1 d . . . O4 O 0.5776(4) 0.2301(3) 0.7554(4) 0.0112(6) Uani 1 1 d . . . O5 O 0.1311(4) 0.0805(3) 0.7310(4) 0.0126(6) Uani 1 1 d . . . O6 O -0.1753(6) 0.1056(4) 0.5170(4) 0.0186(7) Uani 1 1 d . . . O7 O 0.6415(6) 0.0877(4) 1.0018(5) 0.0213(8) Uani 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 In 0.00238(16) 0.00537(17) 0.00477(16) 0.00034(8) -0.00165(10) -0.00008(7) Rb 0.0120(2) 0.0223(3) 0.0135(2) 0.00245(16) -0.00132(16) 0.00045(15) P1 0.0029(4) 0.0075(4) 0.0048(4) -0.0006(3) -0.0010(3) -0.0026(3) P2 0.0029(4) 0.0062(4) 0.0059(4) -0.0008(3) -0.0010(3) 0.0007(3) O1 0.0080(12) 0.0098(12) 0.0073(12) -0.0022(10) 0.0002(10) -0.0039(10) O2 0.0046(12) 0.0145(14) 0.0126(13) 0.0052(12) -0.0004(10) 0.0016(11) O3 0.0024(12) 0.0082(13) 0.0200(15) -0.0031(11) 0.0010(11) -0.0001(10) O4 0.0041(12) 0.0073(12) 0.0201(15) 0.0011(11) -0.0001(11) -0.0009(10) O5 0.0043(12) 0.0104(13) 0.0224(16) 0.0004(12) 0.0020(11) 0.0022(10) O6 0.0201(18) 0.0238(18) 0.0086(15) -0.0025(13) -0.0019(13) 0.0010(13) O7 0.0205(18) 0.036(2) 0.0059(13) -0.0027(14) 0.0013(13) -0.0133(16)