#------------------------------------------------------------------------------ #$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/01/4000197.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_4000197 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'Cl14 Cs2 Nb6 O5 Ti2' _chemical_formula_weight 1495.38 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 116.097(13) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 21.775(4) _cell_length_b 9.048(3) _cell_length_c 15.715(2) _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 2780.4(10) _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 0.71073 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_av_sigmaI/netI 0.1151 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3127 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_min 2.08 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 6.864 _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 3.572 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 2712 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 149 _refine_ls_number_reflns 2535 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.956 _refine_ls_R_factor_all 0.1375 _refine_ls_R_factor_gt 0.0689 _refine_ls_shift/su_max 2.234 _refine_ls_shift/su_mean 0.058 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1380 _refine_ls_wR_factor_ref 0.1590 _reflns_number_gt 1467 _reflns_number_total 2535 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 'C 2/c' _cod_database_code 4000197 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 Nb1 Nb -0.00101(8) 0.12544(18) 0.10840(9) 0.0218(4) Uani 1 1 d . . . Nb2 Nb 0.08370(8) -0.10631(19) 0.10032(9) 0.0262(4) Uani 1 1 d . . . Nb3 Nb 0.06513(9) 0.1397(2) -0.02290(10) 0.0302(5) Uani 1 1 d . . . Cs1 Cs 0.1690(5) 0.4096(7) 0.3268(4) 0.0585(14) Uani 0.58(2) 1 d P . . Cs2 Cs 0.1978(9) 0.4263(14) 0.3389(8) 0.054(3) Uani 0.34(2) 1 d P . . Ti1 Ti -0.13394(17) -0.0725(4) 0.1723(2) 0.0305(8) Uani 1 1 d . . . Cl1 Cl 0.0000 0.2794(7) 0.2500 0.0317(15) Uani 1 2 d S . . Cl2 Cl 0.0729(3) 0.3303(6) 0.0957(3) 0.0415(13) Uani 1 1 d . . . Cl3 Cl -0.0992(3) 0.2884(6) 0.0066(3) 0.0372(12) Uani 1 1 d . . . Cl4 Cl 0.0223(3) -0.2992(6) 0.1462(3) 0.0426(13) Uani 1 1 d . . . Cl5 Cl -0.1897(3) 0.2143(6) -0.2451(3) 0.0428(13) Uani 1 1 d . . . Cl6A Cl 0.1487(9) 0.283(3) -0.0691(18) 0.071(5) Uani 0.97(8) 1 d P . . Cl6B Cl 0.141(11) 0.29(3) -0.096(18) 0.00(9) Uani 0.03(8) 1 d P . . Cl7 Cl 0.1695(5) 0.0567(11) 0.0930(6) 0.040 Uiso 0.66(2) 1 d P . . O7 O 0.156(2) 0.003(6) 0.087(3) 0.025 Uiso 0.34(2) 1 d P . . Cl8 Cl -0.2256(3) 0.0702(7) 0.0873(4) 0.040 Uiso 0.875(11) 1 d P . . O8 O -0.189(5) 0.024(11) 0.173(6) 0.025 Uiso 0.125(11) 1 d P . . O1 O -0.0668(6) -0.0112(13) 0.1248(7) 0.027(3) Uani 1 1 d . . . O2 O -0.0812(6) -0.0197(14) -0.2067(7) 0.025(3) 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 Nb1 0.0280(8) 0.0300(9) 0.0130(6) 0.0001(6) 0.0141(6) 0.0015(8) Nb2 0.0334(9) 0.0367(10) 0.0135(6) 0.0043(7) 0.0149(6) 0.0073(9) Nb3 0.0393(10) 0.0424(11) 0.0192(7) -0.0078(7) 0.0224(7) -0.0116(9) Cs1 0.058(4) 0.069(2) 0.0474(18) -0.0086(16) 0.023(2) -0.024(3) Cs2 0.063(7) 0.053(5) 0.053(4) -0.011(3) 0.033(5) 0.009(4) Ti1 0.0306(18) 0.049(2) 0.0183(13) -0.0083(14) 0.0164(13) -0.0088(17) Cl1 0.051(4) 0.036(3) 0.022(3) 0.000 0.028(3) 0.000 Cl2 0.064(4) 0.042(3) 0.035(2) -0.015(2) 0.037(2) -0.021(3) Cl3 0.049(3) 0.045(3) 0.0244(19) 0.007(2) 0.023(2) 0.019(3) Cl4 0.065(4) 0.039(3) 0.038(2) 0.010(2) 0.036(3) 0.005(3) Cl5 0.048(3) 0.061(3) 0.025(2) 0.011(2) 0.021(2) 0.023(3) Cl6A 0.113(10) 0.074(8) 0.065(8) -0.034(6) 0.075(7) -0.059(6) Cl6B 0.00(14) 0.00(11) 0.00(10) -0.05(7) -0.01(10) 0.02(8) O1 0.046(8) 0.031(7) 0.016(5) 0.000(5) 0.023(5) -0.007(6) O2 0.015(6) 0.046(8) 0.015(5) -0.005(5) 0.006(5) 0.008(6)