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_1546181
_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_sum            'C65 H74 B N9 O4.28 S Zn'
_chemical_formula_weight         1158.01
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6616(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6329(4)
_cell_length_b                   14.5215(4)
_cell_length_c                   63.8849(18)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      3.34
_cell_volume                     12642.0(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            103469
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.145
_diffrn_reflns_theta_min         2.768
_diffrn_source                   'INCOATEC Imus micro-focus source'
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4898
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1635
_refine_ls_number_reflns         21677
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0901
_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^)+(0.0455P)^2^+49.0908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18609
_reflns_number_total             21677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc00073a2.cif
_cod_data_source_block           SQ_PT_NN_4th_0m
_cod_database_code               1546181
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              788