#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000094.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_4000094 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'Na0.8 O7.6 Si2.4 Sr0.8 Ti' _chemical_formula_weight 325.40 _space_group_IT_number 65 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2 2' _symmetry_space_group_name_H-M 'C m m m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 5 _cell_length_a 23.190(5) _cell_length_b 7.2259(13) _cell_length_c 6.9699(13) _cell_measurement_temperature 293(2) _cell_volume 1167.9(4) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0936 _diffrn_reflns_av_sigmaI/netI 0.0971 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1016 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 4.16 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 5.781 _exptl_absorpt_correction_T_max 0.9445 _exptl_absorpt_correction_T_min 0.5956 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 778 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_reflns 611 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.1111 _refine_ls_R_factor_gt 0.0728 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+12.5467P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1692 _refine_ls_wR_factor_ref 0.1876 _reflns_number_gt 440 _reflns_number_total 611 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M Cmmm _cod_original_formula_sum 'Na0.80 O7.60 Si2.40 Sr0.80 Ti' _cod_database_code 4000094 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, z' 'x, -y, z' 'x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, -z' '-x, y, -z' '-x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' '-x+1/2, -y+1/2, z' 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 Ti1 Ti 0.2500 0.2500 0.0000 0.0314(9) Uani 1 4 d S . . Ti2 Ti 0.0000 0.5000 0.034(6) 0.041(11) Uani 0.25 4 d SP . . Si1 Si 0.16237(16) 0.0000 0.2702(5) 0.0276(9) Uani 1 2 d S . . Si2 Si 0.0639(3) 0.0951(9) 0.0000 0.0279(15) Uani 0.50 2 d SP . . O1 O 0.1544(6) 0.0000 0.5000 0.038(3) Uani 1 4 d S . . O2 O 0.0966(4) 0.0000 0.1888(13) 0.050(3) Uani 1 2 d S . . O3 O 0.1936(3) 0.1859(8) 0.2019(9) 0.0371(16) Uani 1 1 d . . . O4 O 0.2198(5) 0.5000 0.0000 0.031(3) Uani 1 4 d S . . O5 O 0.0000 0.0000 0.0000 0.030(4) Uani 1 8 d S . . O6 O 0.0616(9) 0.315(3) 0.0000 0.061(6) Uani 0.50 2 d SP . . O7 O 0.0000 0.5000 0.277(6) 0.037(12) Uani 0.25 4 d SP . . Sr1 Sr 0.36337(12) 0.0000 0.2372(4) 0.0409(8) Uani 0.50 2 d SP . . Na1 Na 0.2500 0.2500 0.5000 0.044(8) Uani 0.25 4 d SP . . O1W O 0.2991(12) 0.0000 0.5000 0.139(9) Uani 1 4 d S . . O3W O 0.4324(12) 0.194(3) 0.5000 0.101(10) Uani 0.50 2 d SP . . O4W O 0.0000 0.0000 0.5000 0.10(6) Uiso 0.16 8 d SP . . 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 Ti1 0.0344(19) 0.0297(17) 0.0301(17) 0.000 0.000 -0.0054(15) Ti2 0.027(6) 0.038(6) 0.06(3) 0.000 0.000 0.000 Si1 0.0347(19) 0.0208(16) 0.0274(18) 0.000 0.0017(15) 0.000 Si2 0.031(4) 0.020(3) 0.033(4) 0.000 0.000 0.003(3) O1 0.046(9) 0.031(7) 0.037(7) 0.000 0.000 0.000 O2 0.046(6) 0.065(6) 0.038(5) 0.000 -0.001(4) 0.000 O3 0.053(4) 0.019(3) 0.039(3) 0.000(3) 0.014(3) -0.004(3) O4 0.041(8) 0.017(6) 0.036(7) 0.000 0.000 0.000 O5 0.032(10) 0.029(9) 0.029(9) 0.000 0.000 0.000 O6 0.049(14) 0.030(10) 0.105(18) 0.000 0.000 0.037(9) O7 0.05(3) 0.03(3) 0.02(3) 0.000 0.000 0.000 Sr1 0.0425(16) 0.0231(12) 0.0571(19) 0.000 -0.0093(13) 0.000 Na1 0.054(19) 0.07(2) 0.011(12) 0.000 0.000 -0.030(17) O1W 0.11(2) 0.111(19) 0.19(3) 0.000 0.000 0.000 O3W 0.09(2) 0.035(12) 0.18(3) 0.000 0.000 0.014(13)