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_7717646
_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            'C41 H38 F6 N Ni P3 S2'
_chemical_formula_weight         874.46
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.540(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1692(9)
_cell_length_b                   18.0945(8)
_cell_length_c                   15.4262(7)
_cell_measurement_reflns_used    13868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.6690
_cell_measurement_theta_min      2.6770
_cell_volume                     4137.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34651
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       ractangular
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0764
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             6948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02447h2.cif
_cod_data_source_block           SK297
_cod_depositor_comments
'Adding full bibliography for 7717644--7717647.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717646
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              35551
_shelx_hkl_checksum              55692