Oxidation of methyl groups in the reaction of sulfur homopolyatomic cations with acetonitrile: formation and crystal structure of the novel trithietanylium ring
Stanley Cameron, T.; Decken, Andreas; Fang, Min; Passmore, Jack; Wood, Dale J.; Parsons, Simon; Chemical Communications  (1999) 1801–; doi:10.1039/a904107i

data_7115183
_publ_section_title
;
 Oxidation of methyl groups in the reaction of sulfur homopolyatomic
 cations with acetonitrile: formation and crystal structure of the novel
 trithietanylium ring
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1801
_journal_paper_doi               10.1039/a904107i
_journal_year                    1999
_chemical_formula_sum            'C14 As F15 N2 S'
_chemical_formula_weight         588.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.967(4)
_cell_length_b                   12.268(4)
_cell_length_c                   24.076(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     3510.8(18)
_computing_cell_refinement       'Enraf-Nonius CAD4 diffractometer software'
_computing_data_collection       'Enraf-Nonius CAD4 diffractometer software'
_computing_data_reduction        XCAD4
_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       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6953
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_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.57
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_refine_diff_density_max         0.791
_refine_diff_density_min         -0.834
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_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0538
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1347
_reflns_number_observed          2207
_reflns_number_total             3093
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904107i.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0900P)^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^)+(0.0900P)^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               7115183
_expt_crystal_densitiy_diffrn    2.225