Fine Tuning the Performance of Multiorbital Radical Conductors by Substituent Effects.
Mailman, Aaron; Wong, Joanne W. L.; Winter, Stephen M.; Claridge, Robert C. M.; Robertson, Craig M.; Assoud, Abdeljalil; Yong, Wenjun; Steven, Eden; Dube, Paul A.; Tse, John S.; Desgreniers, Serge; Secco, Richard A.; Oakley, Richard T.; Journal of the American Chemical Society 139 (2017) 1625–1635; doi:10.1021/jacs.6b11779

data_4125719
_publ_section_title
;
 Fine Tuning the Performance of Multiorbital Radical Conductors by
 Substituent Effects.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1625
_journal_page_last               1635
_journal_paper_doi               10.1021/jacs.6b11779
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C6 N3 O3 S4, 0.25(C3 H5 N)'
_chemical_formula_sum            'C6.75 H1.25 N3.25 O3 S4'
_chemical_formula_weight         304.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 117.7784(5)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   25.0506(2)
_cell_length_b                   23.9588(2)
_cell_length_c                   14.9339(2)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     7930.13(14)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.252
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       needle
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+10.0540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6644
_reflns_number_total             9573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11779_si_003.cif
_cod_data_source_block           NO2BBO(EtCN)
_cod_depositor_comments
;

2020-06-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27 H5 N13 O12 S16'
_cod_original_formula_weight         1216.40
_cod_original_formula_moiety         '4 (C6 N3 O3 S4), C3 H5 N'
_cod_original_formula_units_Z            8
_cod_database_code               4125719
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014-3
_shelx_res_checksum              17321
_shelx_hkl_checksum              53383