Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd‒Lu) compounds
Gulay, L.D.; Daszkiewicz, M.; Shemet, V.Ya.; Journal of Solid State Chemistry 186 (2012) 142–148; doi:10.1016/j.jssc.2011.12.004

data_1563052
_publ_section_title
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 Crystal structure of \\sim RCu3S3 and \\sim RCuTe2 (R=Gd--Lu) compounds
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2011.12.004
_journal_volume                  186
_journal_year                    2012
_chemical_formula_moiety         'Cu2 Lu0.67 S2'
_chemical_formula_sum            'Cu2 Lu0.67 S2'
_chemical_formula_weight         308.43
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.8694(14)
_cell_length_b                   3.8694(14)
_cell_length_c                   6.3263(19)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      3.22
_cell_volume                     82.03(5)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1025
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.856
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             138
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.060(8)
_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   1.234
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         98
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+0.5694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                97
_reflns_number_total             98
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-142.CIF
_cod_data_source_block           lu
_cod_database_code               1563052