#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000484.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_4000484 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm048402j _journal_year 2004 _chemical_formula_sum 'Ce8.67 F0.67 Na1.33 O25.33 Si6' _chemical_formula_weight 1979.99 _space_group_IT_number 176 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/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 120.00 _cell_formula_units_Z 1 _cell_length_a 9.64(2) _cell_length_b 9.64(2) _cell_length_c 7.08(2) _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 571(2) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 855 _diffrn_reflns_theta_max 34.98 _diffrn_reflns_theta_min 2.44 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 17.669 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 5.763 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 810 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 10(10) _refine_ls_extinction_coef 0.0046(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 45 _refine_ls_number_reflns 855 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0262 _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^)+(0.0253P)^2^+1.0932P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.0616 _reflns_number_gt 666 _reflns_number_total 855 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M 'P ?' _cod_database_code 4000484 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z+1/2' '-y, x-y, -z+1/2' '-x+y, -x, -z+1/2' 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 Ce1 Ce 0.25027(4) 0.01290(4) 0.2500 0.00982(10) Uani 1 2 d S . . Ce2 Ce 0.6667 0.3333 -0.00269(11) 0.01140(13) Uani 0.67 3 d SP . . Na Na 0.6667 0.3333 -0.00269(11) 0.01140(13) Uani 0.33 3 d SP . . Si Si 0.37253(19) 0.39917(19) 0.2500 0.0071(3) Uani 1 2 d S . . O1 O 0.4830(6) 0.3177(7) 0.2500 0.0157(9) Uani 1 2 d S . . O2 O 0.4718(6) 0.5931(6) 0.2500 0.0203(11) Uani 1 2 d S . . O3 O 0.2519(5) 0.3381(7) 0.0700(7) 0.0390(14) Uani 1 1 d . . . F F 0.0000 0.0000 0.330(5) 0.091(19) Uani 0.17 3 d SP . . O O 0.0000 0.0000 0.330(5) 0.091(19) Uani 0.33 3 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 Ce1 0.00997(15) 0.00743(15) 0.01057(15) 0.000 0.000 0.00324(12) Ce2 0.00880(15) 0.00880(15) 0.0166(3) 0.000 0.000 0.00440(8) Na 0.00880(15) 0.00880(15) 0.0166(3) 0.000 0.000 0.00440(8) Si 0.0065(6) 0.0077(6) 0.0070(7) 0.000 0.000 0.0035(5) O1 0.016(2) 0.025(2) 0.017(2) 0.000 0.000 0.018(2) O2 0.013(2) 0.009(2) 0.036(3) 0.000 0.000 0.0033(17) O3 0.0211(19) 0.086(4) 0.021(2) -0.032(3) -0.0119(17) 0.036(2) F 0.017(3) 0.017(3) 0.24(6) 0.000 0.000 0.0083(14) O 0.017(3) 0.017(3) 0.24(6) 0.000 0.000 0.0083(14)