AIn4S6Cl (A = Rb and Cs) and Pb5Sn3Q10Cl2 (Q = S and Se): quaternary chalcohalides with mixed anionic coordination exhibit photocurrent responses
Jiang, Lin-Tao; Li, Ming-Ze; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong; Dalton Transactions  (2022) –; doi:10.1039/D2DT00350C

data_7710000
_publ_section_title
;
 AIn4S6Cl (A = Rb and Cs) and Pb5Sn3Q10Cl2 (Q = S and Se): quaternary
 chalcohalides with mixed anionic coordination exhibit photocurrent
 responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00350C
_journal_year                    2022
_chemical_formula_moiety         'Ba0 Cl2 Pb5 S10 Sn3'
_chemical_formula_sum            'Ba0 Cl2 Pb5 S10 Sn3'
_chemical_formula_weight         1783.52
_chemical_melting_point          ?
_chemical_name_common            Pb5Sn5S10Cl2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.613(2)
_cell_length_b                   11.9109(10)
_cell_length_c                   3.8957(3)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4540
_cell_measurement_theta_min      1.9800
_cell_volume                     956.47(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1064
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_min         1.975
_exptl_absorpt_coefficient_mu    49.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.193
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.00116(11)
_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   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0420P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                393
_reflns_number_total             426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00350c2.cif
_cod_data_source_block           Pb5Sn5S10Cl2
_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_database_code               7710000
_shelxl_version_number           2013-2
_shelx_res_checksum              34817
_shelx_hkl_checksum              30484