Synthesis, crystal and electronic structure of the quaternary sulfides Ln2CuMS5 (Ln=La, Ce; M=Sb, Bi)
Kussainova, Ardak M.; Akselrud, Lev G.; Suen, Nian-Tzu; Voss, Leonard; Stoyko, Stanislav; Bobev, Svilen; Journal of Solid State Chemistry 233 (2016) 269–276; doi:10.1016/j.jssc.2015.10.039

data_1561623
_publ_section_title
;
 Synthesis, crystal and electronic structure of the quaternary sulfides
 Ln2CuMS5 (Ln=La, Ce; M=Sb, Bi)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              269
_journal_page_last               276
_journal_paper_doi               10.1016/j.jssc.2015.10.039
_journal_volume                  233
_journal_year                    2016
_chemical_formula_sum            'Ce2 Cu S5 Sb'
_chemical_formula_weight         625.87
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.373(1)
_cell_length_b                   7.519(1)
_cell_length_c                   7.519(1)
_cell_measurement_temperature    200.0
_cell_volume                     756.05(15)
_computing_cell_refinement       WinCSD
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5644
_diffrn_reflns_theta_full        31.0
_diffrn_reflns_theta_max         31.0
_exptl_absorpt_coefficient_mu    19.58
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    5.4958
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     47
_refine_ls_number_reflns         655
_refine_ls_R_factor_gt           0.0663
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1.0042Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                655
_reflns_number_total             655
_reflns_threshold_expression     'F~o~ > 3\s(F~o~)'
_cod_data_source_file            JSSC-2016-233-269.cif
_cod_data_source_block           Ce2CuSbS5
_cod_database_code               1561623