Cationic heteroleptic Ni(II) complexes of dithiocarbamate and phosphine ligands: synthesis, characterization and proton reduction study.
Pal, Sarvesh Kumar; Mishra, Anjali; Mishra, Gaurav Kumar; Hansson, Ruben; Jaiswal, Vishal; Nordlander, Ebbe; Lisensky, George; Singh, Amrendra Kumar; Singh, Nanhai; Lama, Prem; Kumar, Kamlesh; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3375–3387; doi:10.1039/d5dt02840j

data_7720063
_publ_section_title
;
 Cationic heteroleptic Ni(II) complexes of dithiocarbamate and phosphine
 ligands: synthesis, characterization and proton reduction study.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3375
_journal_page_last               3387
_journal_paper_doi               10.1039/d5dt02840j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C43 H44 F6 N Ni O P3 S2'
_chemical_formula_weight         920.53
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-04-25 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
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_cell_angle_gamma                89.924(2)
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_cell_volume                     2175.70(12)
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            26232
_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.416
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0772P)^2^+0.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5427
_reflns_number_total             7504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02840j2.cif
_cod_data_source_block           SK302
_cod_depositor_comments
'Adding full bibliography for 7720062--7720063.cif.'
_cod_database_code               7720063
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.895
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_shelx_hkl_checksum              31693