Homoleptic Ni(II) Dithiocarbamate Complexes as Pre-catalysts for Electrocatalytic Oxygen Evolution Reaction
Pal, Sarvesh Kumar; Singh, Baghendra; Yadav, Jitendra Kumar; Yadav, Chote Lal; Drew, Michael G. B.; Singh, Nanhai; Indra, Arindam; Kumar, Kamlesh; Dalton Transactions  (2022) –; doi:10.1039/D2DT01971J

data_7710877
_publ_section_title
;
 Homoleptic Ni(II) Dithiocarbamate Complexes as Pre-catalysts for
 Electrocatalytic Oxygen Evolution Reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01971J
_journal_year                    2022
_chemical_formula_sum            'C24 H22 N4 Ni S6'
_chemical_formula_weight         617.52
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                77.765(10)
_cell_angle_beta                 73.925(10)
_cell_angle_gamma                87.279(11)
_cell_formula_units_Z            1
_cell_length_a                   6.191(3)
_cell_length_b                   10.226(4)
_cell_length_c                   10.769(5)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.55
_cell_volume                     640.2(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7039
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    1.270
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       Needle
_exptl_crystal_F_000             318
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1834
_reflns_number_total             2889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01971j2.cif
_cod_data_source_block           1
_cod_database_code               7710877
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              44223