#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000466.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_4000466 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'In Na O7 P2' _chemical_formula_weight 311.75 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_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 7.5003(17) _cell_length_b 8.1774(18) _cell_length_c 9.835(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.136(3) _cell_angle_gamma 90.00 _cell_volume 558.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1031 _cell_measurement_theta_min 2.93 _cell_measurement_theta_max 25.05 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max .26 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.706 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 4.863 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min .7095 _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 1624 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.05 _reflns_number_total 976 _reflns_number_gt 824 _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^)+(0.0678P)^2^+1.4511P] 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 0.031(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 976 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_ref 0.0434 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.1034 _refine_ls_wR_factor_gt 0.0954 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _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 0.74432(5) -0.00465(4) 0.24997(4) 0.0068(3) Uani 1 1 d . . . P1 P 0.6731(2) 0.21652(18) -0.04611(16) 0.0088(4) Uani 1 1 d . . . P2 P 0.9264(2) -0.24794(18) 0.54005(16) 0.0082(4) Uani 1 1 d . . . Na Na 1.2825(4) 0.0194(4) 0.2869(4) 0.0259(8) Uani 1 1 d . . . O1 O 1.0281(6) 0.0896(5) 0.3720(4) 0.0115(9) Uani 1 1 d . . . O2 O 0.8200(6) -0.2224(5) 0.3766(5) 0.0139(10) Uani 1 1 d . . . O3 O 0.6257(6) 0.1095(5) 0.3954(5) 0.0132(10) Uani 1 1 d . . . O4 O 0.8266(6) -0.1291(5) 0.0992(4) 0.0169(10) Uani 1 1 d . . . O5 O 0.5401(6) 0.0902(5) -0.1448(4) 0.0125(10) Uani 1 1 d . . . O6 O 0.6964(6) 0.2106(5) 0.1133(5) 0.0124(10) Uani 1 1 d . . . O7 O 0.8720(5) 0.1660(5) -0.0617(4) 0.0130(10) 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 0.0070(4) 0.0085(4) 0.0034(4) -0.00054(14) 0.0002(3) -0.00005(14) P1 0.0090(8) 0.0111(8) 0.0052(8) -0.0008(6) 0.0013(6) -0.0013(6) P2 0.0068(8) 0.0106(8) 0.0048(8) 0.0002(5) -0.0004(6) -0.0007(6) Na 0.0193(15) 0.0343(18) 0.0273(15) -0.0106(13) 0.0124(13) -0.0027(12) O1 0.010(2) 0.012(2) 0.010(2) -0.0031(17) 0.0010(17) -0.0011(17) O2 0.018(2) 0.013(2) 0.008(2) 0.0032(17) 0.0017(19) 0.0018(18) O3 0.013(2) 0.014(2) 0.012(2) -0.0047(18) 0.0033(18) -0.0059(17) O4 0.019(2) 0.020(2) 0.010(2) -0.0025(19) 0.0037(18) 0.0051(19) O5 0.010(2) 0.018(2) 0.008(2) -0.0013(18) 0.0021(17) -0.0045(18) O6 0.020(2) 0.010(2) 0.007(2) -0.0004(17) 0.0045(18) 0.0010(18) O7 0.012(2) 0.013(2) 0.011(2) 0.0009(18) 0.0010(18) -0.0006(17) _cod_database_code 4000466