Heterospin biradicals provide insight into molecular conductance and rectification
Kirk, Martin L.; Shultz, David A.; Zhang, Jinyuan; Dangi, Ranjana; Ingersol, Laura; Yang, Jing; Finney, Nathaniel S.; Sommer, Roger D.; Wojtas, Lukasz; Chem. Sci.  (2017) –; doi:10.1039/C7SC00073A

data_1546182
_publ_section_title
;
 Heterospin biradicals provide insight into molecular conductance and
 rectification
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00073A
_journal_year                    2017
_chemical_formula_moiety         'C65 H74 B N9 O4 S Zn'
_chemical_formula_sum            'C65 H74 B N9 O4 S Zn'
_chemical_formula_weight         1153.57
_chemical_name_common            TP-DCM
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0024(13)
_cell_length_b                   16.5492(12)
_cell_length_c                   21.1852(8)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      24.9134
_cell_measurement_theta_min      2.2388
_cell_volume                     7111.7(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106893
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+9.3916P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                8308
_reflns_number_total             10221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc00073a2.cif
_cod_data_source_block           I
_cod_database_code               1546182
_shelx_res_checksum              1327
_shelx_fab_checksum              65858