#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000469.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_4000469 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Cs In O7 P2' _chemical_formula_weight 421.67 _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 7.741(14) _cell_length_b 10.360(9) _cell_length_c 8.597(9) _cell_angle_alpha 90.00 _cell_angle_beta 104.57(4) _cell_angle_gamma 90.00 _cell_volume 667.3(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 111 _cell_measurement_theta_min 2.72 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.197 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 760 _exptl_absorpt_coefficient_mu 9.385 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.4469 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _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 'Bruker P4' _diffrn_measurement_method '\w 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 5516 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_av_sigmaI/netI 0.0211 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1493 _reflns_number_gt 1453 _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^)+(0.0294P)^2^+1.5702P] 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 0.0858(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1493 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0521 _refine_ls_wR_factor_gt 0.0516 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.106 _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 Cs Cs 0.69572(3) 0.29998(2) 0.04195(3) 0.01476(11) Uani 1 1 d . . . In In 0.26179(3) 0.398547(19) 0.24233(2) 0.00302(11) Uani 1 1 d . . . P1 P 0.36589(11) 0.09154(7) 0.16997(10) 0.00366(17) Uani 1 1 d . . . P2 P 0.92768(11) 0.62893(8) 0.18264(9) 0.00362(17) Uani 1 1 d . . . O1 O 0.4978(3) -0.0040(2) 0.2693(3) 0.0075(4) Uani 1 1 d . . . O2 O 0.8250(3) 0.5558(2) 0.2990(3) 0.0082(4) Uani 1 1 d . . . O3 O 0.4134(3) 0.2277(2) 0.2331(3) 0.0095(5) Uani 1 1 d . . . O4 O 0.9422(3) 0.7713(2) 0.2284(3) 0.0088(5) Uani 1 1 d . . . O5 O 1.1140(3) 0.5727(2) 0.2250(3) 0.0098(5) Uani 1 1 d . . . O6 O 0.3459(4) 0.0790(3) -0.0070(3) 0.0153(5) Uani 1 1 d . . . O7 O 0.8197(4) 0.6022(2) 0.0142(3) 0.0162(6) 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 Cs 0.01132(15) 0.01844(16) 0.01210(15) 0.00522(7) -0.00158(9) -0.00220(7) In 0.00259(14) 0.00179(15) 0.00379(15) 0.00014(6) -0.00083(9) -0.00023(7) P1 0.0031(4) 0.0041(4) 0.0033(4) 0.0008(3) 0.0000(3) 0.0014(3) P2 0.0035(4) 0.0030(3) 0.0039(4) -0.0002(3) 0.0001(3) 0.0008(3) O1 0.0072(11) 0.0066(10) 0.0078(10) 0.0023(8) 0.0000(8) 0.0051(8) O2 0.0035(10) 0.0078(11) 0.0140(12) 0.0031(9) 0.0033(8) 0.0018(8) O3 0.0060(11) 0.0044(10) 0.0173(12) 0.0001(9) 0.0016(9) 0.0007(8) O4 0.0041(11) 0.0040(10) 0.0178(12) -0.0031(9) 0.0018(9) -0.0002(8) O5 0.0061(11) 0.0055(10) 0.0176(12) 0.0004(9) 0.0029(9) 0.0039(9) O6 0.0160(13) 0.0242(14) 0.0056(11) 0.0016(10) 0.0025(9) 0.0070(11) O7 0.0226(15) 0.0186(13) 0.0040(12) -0.0022(9) -0.0029(10) 0.0008(10)