Cs3CuAs4Q8 (Q = S, Se): unique two-dimensional layered inorganic thioarsenates with the lowest Cu-to-As ratio and remarkable photocurrent responses
Liu, Chang; Yang, He-Di; Hou, Pei-Pei; Xiao, Yu; Liu, Yi; Lin, Hua; Dalton Transactions  (2022) –; doi:10.1039/D1DT03801J

data_7709148
_publ_section_title
;
 Cs3CuAs4Q8 (Q = S, Se): unique two-dimensional layered inorganic
 thioarsenates with the lowest Cu-to-As ratio and remarkable photocurrent
 responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03801J
_journal_year                    2022
_chemical_formula_sum            'As4 Cs3 Cu Se8'
_chemical_formula_weight         1393.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.856(5)
_cell_length_b                   8.0456(16)
_cell_length_c                   22.602(5)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5798
_cell_measurement_theta_min      3.0136
_cell_volume                     4029.8(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    27.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    4.594
_exptl_crystal_description       Block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.425
_refine_ls_extinction_coef       0.000136(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2969
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03801j2.cif
_cod_data_source_block           Cs3CuAs4Se8
_cod_original_cell_volume        4029.9(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709148
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3944
_shelx_hkl_checksum              17138