First examples of sulfides in the quaternary A/Cd/Sn/S (A = Li, Na) systems: molten flux synthesis and single crystal X-ray structures of Li2CdSnS4, Na2CdSnS4 and Na6CdSn4S12
Devi, M. Suseela; Vidyasagar, K.; Journal of the Chemical Society, Dalton Transactions  (2002) 2092–; doi:10.1039/b110254k

data_7011307
_publ_section_title
;
 First examples of sulfides in the quaternary A/Cd/Sn/S (A = Li, Na)
 systems: molten flux synthesis and single crystal X-ray structures of
 Li2CdSnS4, Na2CdSnS4 and Na6CdSn4S12
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2092
_journal_paper_doi               10.1039/b110254k
_journal_year                    2002
_chemical_formula_sum            'Cd Na2 S4 Sn'
_chemical_formula_weight         405.364
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 134.83(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.282(1)
_cell_length_b                   9.421(3)
_cell_length_c                   6.593(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.82
_cell_measurement_theta_min      6.12
_cell_volume                     408.9(9)
_computing_cell_refinement       'CAD4 programs'
_computing_data_collection       'CAD4 programs'
_computing_data_reduction        MOLEN
_computing_molecular_graphics    ORTEP92
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       2theta-omega
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            789
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0%
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'bright yellow colour'
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.613
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.387
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.17(13)
_refine_ls_extinction_coef       0.0064(23)
_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_all   1.158
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+1.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1532
_refine_ls_wR_factor_obs         0.1437
_reflns_number_observed          669
_reflns_number_total             728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110254k.txt
_cod_data_source_block           sus2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+1.6078P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+1.6078P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        408.9(7)
_cod_original_formula_sum        Na2CdSnS4
_cod_database_code               7011307