[enH][Cu2AgSnS4]: A Quaternary Layered Sulfide Based on Cu-Ag-Sn-S Composition
Xiong, weiwei; Miao, Jianwei; Li, Pei-Zhou; Zhao, Yanli; Liu, Bin; Zhang, qichun; CrystEngComm  (2014) –; doi:10.1039/c4ce00740a

data_7215978
_publ_section_title
;
 [enH][Cu2AgSnS4]: A Quaternary Layered Sulfide Based on Cu-Ag-Sn-S
 Composition
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00740a
_journal_year                    2014
_chemical_formula_moiety         'C2 H9 Ag Cu2 N2 S4 Sn'
_chemical_formula_sum            'C2 H9 Ag Cu2 N2 S4 Sn'
_chemical_formula_weight         543.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   19.7256(11)
_cell_length_b                   7.8544(4)
_cell_length_c                   6.5083(4)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9920
_cell_measurement_theta_min      3.2930
_cell_volume                     1008.35(10)
_computing_cell_refinement
'CrysAlisPro,Agilent Technologies,Version 1.1'
_computing_data_collection
'CrysAlisPro,Agilent Technologies,Version 1.1'
_computing_data_reduction
'CrysAlisPro,Agilent Technologies,Version 1.1'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6613
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3469
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    9.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44605
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.893
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0012(3)
_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   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0686P)^2^+10.3950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                1025
_reflns_number_total             1172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00740a2.cif
_cod_data_source_block           x
_cod_database_code               7215978