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_7115181
_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            'C6 H4 As3 F18 N3 S6'
_chemical_formula_weight         877.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.285(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9666(1)
_cell_length_b                   10.6426(1)
_cell_length_c                   16.5839(1)
_cell_measurement_reflns_used    'multiple data'
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      1.64
_cell_volume                     2296.90(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SADABS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24701
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         'multiple data'
_exptl_absorpt_coefficient_mu    5.034
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_description       Brick
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.196
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0593
_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^)+(0.0850P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1499
_reflns_number_observed          4106
_reflns_number_total             5200
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904107i.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+11.0000P] 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^)+(0.0850P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 2~1~/n 1'
_cod_database_code               7115181