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

data_4117380
_publ_section_title
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 Semiquinone-Bridged Bisdithiazolyl Radicals as Neutral Radical Conductors
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_journal_coden_ASTM              JACSAT
_journal_issue                   4
_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_absolute_configuration ad
_chemical_formula_moiety         'C6 Cl N2 O S4, C2 H3 N'
_chemical_formula_sum            'C8 H3 Cl N3 O S4'
_chemical_formula_weight         320.82
_chemical_name_common            ClBBO.MeCN
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   9.4913(3)
_cell_length_b                   23.5986(8)
_cell_length_c                   5.3124(2)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.099
_cell_measurement_theta_min      3.745
_cell_volume                     1189.88(7)
_computing_data_reduction        Unknown
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299.53
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54188
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5978
_diffrn_reflns_theta_full        68.34
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    9.300
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 R(int) was 0.1230 before and 0.0558 after correction.
 The Ratio of minimum to maximum transmission is 0.611738148984.
 The \l/2 correction factor is Not present
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .020
_exptl_crystal_size_min          .010
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1706
_reflns_number_total             1770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209841z_si_003.cif
_cod_data_source_block           FINAL
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-10
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_cod_database_code               4117380