Synthesis, structure and characterization of two new copper(І)-thioarsenates (ІІІ) constructed by the [AsS3]3− and CuSx units
Yao, Hua-Gang; Ji, Min; Ji, Shou-Hua; An, Yong-Lin; Journal of Solid State Chemistry 198 (2013) 289–294; doi:10.1016/j.jssc.2012.08.039

data_1562759
_publ_section_title
;
 Synthesis, structure and characterization of two new
 copper(&#x0406;)-thioarsenates (&#x0406;&#x0406;&#x0406;) constructed by
 the [AsS3]3&#x2212; and CuSx units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              289
_journal_page_last               294
_journal_paper_doi               10.1016/j.jssc.2012.08.039
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'As Cs Cu2 S3'
_chemical_formula_weight         431.09
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.531(5)
_cell_length_b                   10.433(5)
_cell_length_c                   13.355(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1328.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5500
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    17.564
_exptl_absorpt_correction_T_max  0.070
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_density_diffrn    4.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1015
_reflns_number_total             1163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2913-198-289.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1328.0(11)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               1562759