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_4117379
_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_formula_moiety         'C6 Cl N2 O S4'
_chemical_formula_sum            'C6 Cl N2 O S4'
_chemical_formula_weight         279.81
_chemical_name_common            ClBBO
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            12
_cell_length_a                   48.779(3)
_cell_length_b                   3.8228(2)
_cell_length_c                   14.2036(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2648.6(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Bruker APEX2 Version 2011.6'
_computing_publication_material  'Bruker APEX2 Version 2011.6'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 5.5560
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platinum135 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14219
_diffrn_reflns_theta_full        54.21
_diffrn_reflns_theta_max         54.21
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'Bruker MicroSTAR'
_diffrn_source_type              'rotating anode'
_exptl_absorpt_coefficient_mu    12.373
_exptl_absorpt_correction_T_max  0.7899
_exptl_absorpt_correction_T_min  0.2275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       needle
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0788
_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^)+(0.0978P)^2^+27.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2385
_reflns_number_total             2785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209841z_si_002.cif
_cod_data_source_block           last
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-10
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_cod_database_code               4117379