A bioinspired thiolate-bridged dinickel complex with a pendant amine: synthesis, structure and electrocatalytic properties.
Sun, Puhua; Yang, Dawei; Li, Ying; Wang, Baomin; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2151–2158; doi:10.1039/c9dt04493k

data_7703307
_publ_section_title
;
 A bioinspired thiolate-bridged dinickel complex with a pendant amine:
 synthesis, structure and electrocatalytic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2151
_journal_page_last               2158
_journal_paper_doi               10.1039/c9dt04493k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C64 H65 Cl4 F12 N Ni2 P6 S2'
_chemical_formula_weight         1585.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-27 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5201(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2896(7)
_cell_length_b                   35.8764(18)
_cell_length_c                   14.5814(7)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.5
_cell_volume                     6892.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            96297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         12126
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+15.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                10037
_reflns_number_total             12126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04493k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703306--7703309.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7703307