New heteroleptic [Ni(ii) 1,1-dithiolate-phosphine] complexes: synthesis, characterization and electrocatalytic oxygen evolution studies.
Anamika, ?; Yadav, Dharmendra Kumar; Manar, Krishna K.; Yadav, Chote Lal; Kumar, Kamlesh; Ganesan, Vellaichamy; Drew, Michael G. B.; Singh, Nanhai; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3592–3605; doi:10.1039/c9dt04923a

data_7703594
_publ_section_title
;
 New heteroleptic [Ni(ii) 1,1-dithiolate-phosphine] complexes: synthesis,
 characterization and electrocatalytic oxygen evolution studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3592
_journal_page_last               3605
_journal_paper_doi               10.1039/c9dt04923a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H34 Ni O2 P2 S2'
_chemical_formula_weight         719.43
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.096(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6370(12)
_cell_length_b                   20.1246(14)
_cell_length_c                   14.0596(9)
_cell_measurement_reflns_used    18627
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.40
_cell_volume                     3378.8(5)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
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_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18627
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.402
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    0.827
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.631
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_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6287
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04923a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7703591--7703594.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703594
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12972