Transferrable property relationships between magnetic exchange coupling and molecular conductance
Kirk, Martin L.; Dangi, Ranjana; Habel-Rodriguez, Diana; Yang, Jing; Shultz, David A.; Zhang, Jinyuan; Chemical Science  (2020) –; doi:10.1039/D0SC04350H

data_1559308
_publ_section_title
;
 Transferrable property relationships between magnetic exchange coupling
 and molecular conductance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04350H
_journal_year                    2020
_chemical_formula_moiety         'C61 H72 B N9 O4 Zn, 5(C H4 O)'
_chemical_formula_sum            'C66 H92 B N9 O9 Zn'
_chemical_formula_weight         1231.66
_chemical_name_common            ZJY393
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7851(5)
_cell_length_b                   17.7697(5)
_cell_length_c                   22.5973(6)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      24.1289
_cell_measurement_theta_min      2.0726
_cell_volume                     6878.9(3)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111296
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.418
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0832P)^2^+9.6179P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                11396
_reflns_number_total             13068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04350h2.cif
_cod_data_source_block           I
_cod_database_code               1559308
_shelx_res_checksum              85540