Ni(II)-Dithiocarbamate and -diphosphine coordination complexes as pre-catalysts for electrochemical OER activity.
Pal, Sarvesh Kumar; Ansari, Toufik; Yadav, Chote Lal; Singh, Nanhai; Lama, Prem; Indra, Arindam; Kumar, Kamlesh; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1597–1609; doi:10.1039/d4dt02447h

data_7717647
_publ_section_title
;
 Ni(II)-Dithiocarbamate and -diphosphine coordination complexes as
 pre-catalysts for electrochemical OER activity.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1597
_journal_page_last               1609
_journal_paper_doi               10.1039/d4dt02447h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C48 H41 F6 Fe N2 Ni P3 S2'
_chemical_formula_weight         1031.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-08-22 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                81.3010(10)
_cell_angle_beta                 61.9520(10)
_cell_angle_gamma                63.9890(10)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.815
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6673
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0554P)^2^+6.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7113
_reflns_number_total             8015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02447h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7717644--7717647.cif.'
_cod_original_cell_volume        2277.94(11)
_cod_database_code               7717647
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              61977
_shelx_hkl_checksum              45591
_shelx_fab_checksum              34483