Crossing the Insulator-to-Metal Barrier with a Thiazyl Radical Conductor
Aaron Mailman; Stephen M. Winter; Xin Yu; Craig M. Robertson; Wenjun Yong; John S. Tse; Richard A. Secco; Zhenxian Liu; Paul A. Dube; Judith A. K. Howard; Richard T. Oakley; Journal of the American Chemical Society 134 (2012) 9886–9889; doi:10.1021/ja303169y

data_4118100
_publ_section_title
;
 Crossing the Insulator-to-Metal Barrier with a Thiazyl Radical Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9886
_journal_page_last               9889
_journal_paper_doi               10.1021/ja303169y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C6 F N2 O S4'
_chemical_formula_sum            'C6 F N2 O S4'
_chemical_formula_weight         263.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   6.3010(13)
_cell_length_b                   7.9210(16)
_cell_length_c                   15.916(3)
_cell_measurement_temperature    293(2)
_cell_volume                     794.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1249
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9439
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0989P)^2^+0.4614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1240
_reflns_number_total             1249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303169y_si_002.cif
_cod_data_source_block           fbbo_kl_shift
_cod_database_code               4118100