Nickel(ii) complexes with 14-membered bis-thiosemicarbazide and bis-isothiosemicarbazide ligands: synthesis, characterization and catalysis of oxygen evolution reaction
Besleaga, Iuliana; Fesenko, Anastasia A.; Paul, Anup; Šljukić, Biljana; Rapta, Peter; Pombeiro, Armando J. L.; Shutalev, Anatoly D.; Arion, Vladimir B.; Dalton Transactions 53 (2024) 15826–15841; doi:10.1039/D4DT02182G

data_7716920
_publ_section_title
;
 Nickel(ii) complexes with 14-membered bis-thiosemicarbazide and
 bis-isothiosemicarbazide ligands: synthesis, characterization and
 catalysis of oxygen evolution reaction
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              15826
_journal_page_last               15841
_journal_paper_doi               10.1039/D4DT02182G
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H34 N6 S2'
_chemical_formula_sum            'C20 H34 N6 S2'
_chemical_formula_weight         422.65
_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-2014
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                101.269(5)
_cell_angle_beta                 103.562(6)
_cell_angle_gamma                93.900(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2324(7)
_cell_length_b                   10.4294(7)
_cell_length_c                   12.5483(8)
_cell_measurement_reflns_used    11890
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      71.78
_cell_measurement_theta_min      3.63
_cell_volume                     1143.68(14)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0173
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_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.455
_diffrn_reflns_theta_min         3.713
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4154
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0766P)^2^+0.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02182g2.cif
_cod_data_source_block           iubem3
_cod_depositor_comments
'Adding full bibliography for 7716919--7716923.cif.'
_cod_database_code               7716920
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.791
_shelxl_version_number           2014-3
_shelx_res_checksum              10038
_shelx_hkl_checksum              71798