Odd-Electron-Bonded Sulfur Radical Cations: X-ray Structural Evidence of a Sulfur-Sulfur Three-Electron σ-Bond.
Zhang, Senwang; Wang, Xingyong; Sui, Yunxia; Wang, Xinping; Journal of the American Chemical Society 136 (2014) 14666–14669; doi:10.1021/ja507918c

data_4122814
_publ_section_title
;
 Odd-Electron-Bonded Sulfur Radical Cations: X-ray Structural Evidence of
 a Sulfur-Sulfur Three-Electron \s-Bond.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14666
_journal_page_last               14669
_journal_paper_doi               10.1021/ja507918c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'4(C16 Al F36 O4), 2(C44 H32 S2 Se2), 3.54(C H2 Cl2)'
_chemical_formula_sum            'C155.54 H71.07 Al4 Cl7.07 F144 O16 S4 Se4'
_chemical_formula_weight         5734.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 94.057(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1584(16)
_cell_length_b                   20.0734(17)
_cell_length_c                   54.656(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.25
_cell_volume                     19872(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            179925
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            brownish-blue
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11202
_exptl_crystal_size_max          0.28
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_refine_diff_density_max         2.584
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         45634
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4302
_reflns_number_gt                25004
_reflns_number_total             45634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507918c_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122813--4122814.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4122814