Semiquinone-Bridged Bisdithiazolyl Radicals as Neutral Radical Conductors
Xin Yu; Aaron Mailman; Kristina Lekin; Abdeljalil Assoud; Craig M. Robertson; Bruce C. Noll; Charles F. Campana; Judith A. K. Howard; Paul A. Dube; Richard T. Oakley; Journal of the American Chemical Society 134 (2012) 2264–2275; doi:10.1021/ja209841z

data_4117381
_publ_section_title
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 Semiquinone-Bridged Bisdithiazolyl Radicals as Neutral Radical Conductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2264
_journal_page_last               2275
_journal_paper_doi               10.1021/ja209841z
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C8 H3 Cl F6 N3 O S4 Sb'
_chemical_formula_sum            'C8 H3 Cl F6 N3 O S4 Sb'
_chemical_formula_weight         556.57
_chemical_name_common            ClBBO.SbF6.MeCN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3729(7)
_cell_length_b                   14.3342(7)
_cell_length_c                   16.5005(8)
_cell_measurement_temperature    296(2)
_cell_volume                     3399.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38690
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   APEXII
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+2.7112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3259
_reflns_number_total             4096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209841z_si_004.cif
_cod_data_source_block           xy_2_59_0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4117381