Photocurrent, Humidity Sensitive and Proton Conductive Properties of a New Sulfide Semiconductor CsCuS4
Yan, Qiu-Nan; Liu, Bin-Wen; Jiang, Xiao-Ming; Zhao, Jin-Xu; Pei, Shao-Min; Chen, Wen-Fa; Guo, Guo-Cong; Dalton Transactions  (2022) –; doi:10.1039/D2DT00143H

data_7709746
_publ_section_title
;
 Photocurrent, Humidity Sensitive and Proton Conductive Properties of a
 New Sulfide Semiconductor CsCuS4
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00143H
_journal_year                    2022
_chemical_formula_moiety         'not measured'
_chemical_formula_sum            'Cs Cu S4'
_chemical_formula_weight         324.69
_chemical_melting_point          ?
_chemical_name_common            CsCuS4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.097(10)
_cell_angle_beta                 96.953(11)
_cell_angle_gamma                110.347(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4472(7)
_cell_length_b                   7.2597(6)
_cell_length_c                   9.1804(13)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3390
_cell_measurement_theta_min      2.3860
_cell_volume                     319.53(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4219
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.195
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pin
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1020P)^2^+9.8952P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1073
_reflns_number_total             1181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00143h1.cif
_cod_data_source_block           CsCuS4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        319.53(7)
_cod_database_code               7709746
_shelxl_version_number           2013-2
_shelx_res_checksum              31882
_shelx_hkl_checksum              51416