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_7011308
_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 Na6 S12 Sn4'
_chemical_formula_weight         1109.98
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.56(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.622(4)
_cell_length_b                   11.489(8)
_cell_length_c                   6.999(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.40
_cell_measurement_theta_min      8.01
_cell_volume                     504.8(5)
_computing_cell_refinement       'CAD4 program'
_computing_data_collection       'CAD4 program'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            970
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0%
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    3.651
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.0122(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_all   1.221
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_restrained_S_obs      1.236
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_obs          0.0243
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+1.4186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0773
_refine_ls_wR_factor_obs         0.0768
_reflns_number_observed          453
_reflns_number_total             470
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110254k.txt
_cod_data_source_block           sus3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+1.4186P] 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^)+(0.0473P)^2^+1.4186P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        Na6CdSn4S12
_cod_database_code               7011308