A Bimodal Oxobenzene-bridged Bisdithiazolyl Radical Conductor
Yu, Xin; Mailman, Aaron; Lekin, Kristina; Assoud, Abdeljalil; Dube, Paul A.; Oakley, Richard T.; Crystal Growth & Design 12 (2012) 2485–; doi:10.1021/cg300107t

data_4506039
_publ_section_title
;
 A Bimodal Oxobenzene-bridged Bisdithiazolyl Radical Conductor
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2485
_journal_paper_doi               10.1021/cg300107t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C10.5 H3.75 N3 O1.5 S6'
_chemical_formula_weight         388.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.828(3)
_cell_length_b                   14.5799(14)
_cell_length_c                   7.3586(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2757.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13433
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0013P)^2^+5.5498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2176
_reflns_number_total             4020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300107t_si_002.cif
_cod_data_source_block           xy354
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10.50 H3.75 N3 O1.50 S6'
_cod_database_code               4506039