Two new members in the quaternary Cs-Ag-As-S family with different arrangements of Ag-S and As-S asymmetric building units: syntheses, structures, and theoretical studies.
Yan, Dongming; Xiao, Yu; Liu, Chang; Hou, Peipei; Chai, Wenxiang; Hosono, Hideo; Lin, Hua; Liu, Yi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9743–9750; doi:10.1039/d0dt01375g

data_7704690
_publ_section_title
;
 Two new members in the quaternary Cs-Ag-As-S family with different
 arrangements of Ag-S and As-S asymmetric building units: syntheses,
 structures, and theoretical studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9743
_journal_page_last               9750
_journal_paper_doi               10.1039/d0dt01375g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ag2 As2 Cs2 S5'
_chemical_formula_weight         791.70
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-12 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                63.28(3)
_cell_angle_beta                 82.11(3)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64512
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    4.293
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
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_refine_ls_extinction_coef       0.0176(2)
_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   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2418
_reflns_number_total             2866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01375g2.cif
_cod_data_source_block           Cs2Ag2As2S5
_cod_depositor_comments
'Adding full bibliography for 7704690--7704691.cif.'
_cod_database_code               7704690
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29134
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