Nickel coordination chemistry of bis(dithiocarbazate) Schiff base ligands; metal and ligand centred redox reactions.
Bilyj, Jessica K.; Silajew, Nicole V.; Bernhardt, Paul V.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 612–623; doi:10.1039/d0dt03204b

data_7706006
_publ_section_title
;
 Nickel coordination chemistry of bis(dithiocarbazate) Schiff base
 ligands; metal and ligand centred redox reactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              612
_journal_page_last               623
_journal_paper_doi               10.1039/d0dt03204b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C9 H14 N4 Ni S4'
_chemical_formula_weight         365.19
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
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;
2020-10-24 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    897
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.21
_cell_measurement_wavelength     0.71073
_cell_volume                     1426.4(6)
_computing_cell_refinement
'CrysalisPro  Version 1.171.36.28 (Agilent Technologies, 2013)'
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'CrysalisPro  Version 1.171.36.28 (Agilent Technologies, 2013)'
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_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.07
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
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'Agilent Technologies Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.03465
_diffrn_orient_matrix_UB_12      -0.028382
_diffrn_orient_matrix_UB_13      0.026861
_diffrn_orient_matrix_UB_21      0.06588
_diffrn_orient_matrix_UB_22      -0.001606
_diffrn_orient_matrix_UB_23      0.05791
_diffrn_orient_matrix_UB_31      -0.054454
_diffrn_orient_matrix_UB_32      0.016044
_diffrn_orient_matrix_UB_33      0.053045
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3394
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        24.976
_diffrn_reflns_theta_max         24.976
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.54
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1579
_reflns_number_total             1817
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           954ns2
_cod_depositor_comments
'Adding full bibliography for 7706005--7706008.cif.'
_cod_database_code               7706006
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