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_7114731
_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 F12 S3 Sb2'
_chemical_formula_weight         745.90
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.345(4)
_cell_length_b                   15.005(5)
_cell_length_c                   15.745(4)
_cell_measurement_temperature    213
_cell_volume                     2135.4(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6683
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_F_000             1408
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0019(2)
_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   1.016
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1487
_refine_ls_wR_factor_obs         0.0946
_reflns_number_observed          2260
_reflns_number_total             6334
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100001m.txt
_cod_data_source_block           LT7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+5.0000P] 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^)+(0.0450P)^2^+5.0000P] 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               7114731