#------------------------------------------------------------------------------ #$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $ #$Revision: 720 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1004012.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_La3Cu _audit_creation_method SHELXL-97 _chemical_name_systematic ; lanthanum copper germanium sulfide ; _chemical_name_common La3CuGeS7 _chemical_melting_point ? _chemical_formula_moiety La3(CuS3)(GeS4) _chemical_formula_sum 'Cu Ge La3 S7' _chemical_formula_weight 777.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ge' 'Ge' 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M P6(3) 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' loop_ _publ_author_name 'K.M. Poduska, F.J. DiSalvo, K. Min, and P.S. Halasyamani' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 335 _journal_year 2002 _journal_page_first L5 _journal_page_last L9 _cell_length_a 10.2935(16) _cell_length_b 10.2935(16) _cell_length_c 5.8619(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 537.89(17) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour silver _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.799 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 17.656 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6441 _exptl_absorpt_correction_T_max 0.8848 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3913 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 28.29 _reflns_number_total 893 _reflns_number_gt 852 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0446P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(5) _refine_ls_number_reflns 893 _refine_ls_number_parameters 37 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0477 _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.0957 _refine_ls_wR_factor_gt 0.0949 _refine_ls_goodness_of_fit_ref 1.365 _refine_ls_restrained_S_all 1.364 _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 La1 La -0.87310(6) -0.64265(6) -0.18098(16) 0.00768(19) Uani 1 1 d . . . Cu2 Cu 0.0000 0.0000 -0.2114(5) 0.0141(6) Uani 1 3 d S . . Ge3 Ge -0.6667 -0.3333 -0.5981(4) 0.0048(4) Uani 1 3 d S . . S4 S -0.6667 -0.3333 -0.9723(8) 0.0080(10) Uani 1 3 d S . . S5 S -0.1618(3) 0.0890(3) -0.1967(6) 0.0086(5) Uani 1 1 d . . . S6 S -0.8933(3) -0.4159(3) -0.4498(5) 0.0071(6) 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 La1 0.0078(3) 0.0065(3) 0.0086(3) 0.0006(4) 0.0009(4) 0.0034(2) Cu2 0.0121(7) 0.0121(7) 0.0182(17) 0.000 0.000 0.0061(4) Ge3 0.0049(6) 0.0049(6) 0.0046(8) 0.000 0.000 0.0024(3) S4 0.0102(16) 0.0102(16) 0.003(2) 0.000 0.000 0.0051(8) S5 0.0086(11) 0.0084(11) 0.0084(12) -0.0032(12) -0.0008(13) 0.0039(9) S6 0.0049(13) 0.0058(13) 0.0099(13) 0.0006(10) 0.0006(10) 0.0022(11) _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.720 _refine_diff_density_min -3.422 _refine_diff_density_rms 0.389