#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000012.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_4000012 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _chemical_formula_sum 'Nd3.67 O3 Se6 Ti2' _chemical_formula_weight 1149.45 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _[local]_cod_cif_authors_sg_H-M 'C 2/m' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 28.121(6) _cell_length_b 3.8232(8) _cell_length_c 11.179(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.15(3) _cell_angle_gamma 90.00 _cell_volume 1201.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 2977 _cell_measurement_theta_min 2.325 _cell_measurement_theta_max 28.766 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.016 _exptl_crystal_size_min 0.014 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1973 _exptl_absorpt_coefficient_mu 35.049 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2480 _exptl_absorpt_correction_T_max 0.7775 _exptl_absorpt_process_details 'face indexed (Sheldrick, 1997)' _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'standard-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart 1000 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 3872 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 28.77 _reflns_number_total 1617 _reflns_number_gt 1435 _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^)+(0.04Fo^2^)^2^] ; _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 0.00000(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1617 _refine_ls_number_parameters 95 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0322 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_ref 0.0705 _refine_ls_wR_factor_gt 0.0689 _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_restrained_S_all 1.206 _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 Nd1 Nd 0.054847(15) 0.0000 0.73162(4) 0.00677(13) Uani 1 2 d S . . Nd2 Nd 0.197731(16) 0.0000 0.57579(4) 0.00846(13) Uani 1 2 d S . . Nd3 Nd 0.564584(15) 0.0000 0.23151(4) 0.00695(13) Uani 1 2 d S . . Nd4 Nd 0.32675(3) 0.0000 0.04544(7) 0.0223(3) Uani 0.713(2) 2 d SP . . Se1 Se 0.06401(3) 0.0000 0.45988(7) 0.00721(18) Uani 1 2 d S . . Se2 Se 0.14000(3) 0.0000 0.12588(8) 0.01027(19) Uani 1 2 d S . . Se3 Se 0.33820(3) 0.0000 0.62019(8) 0.00798(18) Uani 1 2 d S . . Se4 Se 0.36294(3) 0.0000 0.29022(8) 0.00840(19) Uani 1 2 d S . . Se5 Se 0.43807(3) 0.0000 0.04881(7) 0.00775(19) Uani 1 2 d S . . Se6 Se 0.75561(3) 0.0000 0.15382(8) 0.0113(2) Uani 1 2 d S . . Ti1 Ti 0.21082(5) 0.0000 0.27123(14) 0.0125(3) Uani 1 2 d S . . Ti2 Ti 0.0000 0.5000 0.5000 0.0094(4) Uani 1 4 d S . . Ti3 Ti 0.0000 0.0000 0.0000 0.0150(5) Uani 1 4 d S . . O1 O 0.02163(19) 0.0000 0.1648(5) 0.0076(12) Uani 1 2 d S . . O2 O 0.2526(2) 0.0000 0.4023(5) 0.0087(12) Uani 1 2 d S . . O3 O 0.4858(2) 0.0000 0.3329(5) 0.0063(11) Uani 1 2 d S . . 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 Nd1 0.0089(2) 0.0049(2) 0.0066(2) 0.000 0.00038(16) 0.000 Nd2 0.0118(2) 0.0051(2) 0.0084(2) 0.000 0.00160(18) 0.000 Nd3 0.0083(2) 0.0052(2) 0.0073(2) 0.000 0.00003(17) 0.000 Nd4 0.0124(4) 0.0458(6) 0.0085(4) 0.000 0.0005(3) 0.000 Se1 0.0098(4) 0.0058(4) 0.0060(4) 0.000 0.0001(3) 0.000 Se2 0.0084(4) 0.0106(4) 0.0119(4) 0.000 -0.0019(3) 0.000 Se3 0.0090(4) 0.0060(4) 0.0089(4) 0.000 -0.0013(3) 0.000 Se4 0.0090(4) 0.0055(4) 0.0107(4) 0.000 0.0010(3) 0.000 Se5 0.0104(4) 0.0072(4) 0.0056(4) 0.000 -0.0002(3) 0.000 Se6 0.0161(4) 0.0077(4) 0.0102(4) 0.000 0.0019(3) 0.000 Ti1 0.0098(7) 0.0207(9) 0.0068(7) 0.000 -0.0019(6) 0.000 Ti2 0.0094(10) 0.0129(11) 0.0060(10) 0.000 0.0003(8) 0.000 Ti3 0.0104(10) 0.0298(14) 0.0049(10) 0.000 -0.0013(9) 0.000 O1 0.006(3) 0.006(3) 0.011(3) 0.000 -0.002(2) 0.000 O2 0.009(3) 0.011(3) 0.006(3) 0.000 -0.003(2) 0.000 O3 0.009(3) 0.003(3) 0.006(3) 0.000 0.000(2) 0.000 _diffrn_measured_fraction_theta_max 0.902 _diffrn_reflns_theta_full 28.77 _diffrn_measured_fraction_theta_full 0.902 _refine_diff_density_max 3.624 _refine_diff_density_min -2.069 _refine_diff_density_rms 0.404