Using Redox-Active π Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions.
Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzières, Mathieu; Platunov, Mikhail; Wilhelm, Fabrice; Rogalev, Andrei; Clérac, Rodolphe; Dechambenoit, Pierre; Journal of the American Chemical Society 141 (2019) 7721–7725; doi:10.1021/jacs.9b03044

data_4128240
_publ_section_title
;
 Using Redox-Active \p Bridging Ligand as a Control Switch of
 Intramolecular Magnetic Interactions.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7721
_journal_page_last               7725
_journal_paper_doi               10.1021/jacs.9b03044
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C54 H34 N12 Ni2, 3(F6 P), 2(C4 H10 O)'
_chemical_formula_sum            'C62 H54 F18 N12 Ni2 O2 P3'
_chemical_formula_weight         1551.50
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.415(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.430(3)
_cell_length_b                   12.9935(16)
_cell_length_c                   16.4397(19)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.34
_cell_volume                     6502.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76581
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.886
_diffrn_reflns_theta_max         20.886
_diffrn_reflns_theta_min         1.338
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+59.3492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2437
_reflns_number_total             3419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03044_si_003.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6502.3(13)
_cod_database_code               4128240
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              56627
_shelx_hkl_checksum              62317