Synthesis and characterization of the heteroaromatic MF6− (M = As, Sb) salts of the 1,2,4-trithiolanylium dication [PhCSSC(Ph)S]2+
Cameron, T. Stanley; Decken, Andreas; Fang, Min; Passmore, Jack; Chemical Communications  (2001) 1370–; doi:10.1039/b100001m

data_7114732
_publ_section_title
;
 Synthesis and characterization of the heteroaromatic MF6&#x2212; (M = As,
 Sb) salts of the 1,2,4-trithiolanylium dication
 [Ph&#xE010;CSSC(Ph)S&#xE011;]2+
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1370
_journal_paper_doi               10.1039/b100001m
_journal_year                    2001
_chemical_formula_sum            'C14 H10 As2 F12 S3'
_chemical_formula_weight         652.24
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.747(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1371(9)
_cell_length_b                   14.8501(15)
_cell_length_c                   15.4273(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1993.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5041
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.776
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                2765
_reflns_number_total             5041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100001m.txt
_cod_data_source_block           AsSSS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7114732