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_7706008
_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            'C21 H22 N4 Ni S4'
_chemical_formula_weight         517.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
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;
2020-10-24 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_cell_length_b                   9.8592(2)
_cell_length_c                   25.5079(4)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    190(2)
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_cell_measurement_theta_min      4.8
_cell_measurement_wavelength     0.71073
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_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
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_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
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'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.019952
_diffrn_orient_matrix_UB_12      -0.144614
_diffrn_orient_matrix_UB_13      0.021392
_diffrn_orient_matrix_UB_21      0.150887
_diffrn_orient_matrix_UB_22      0.010234
_diffrn_orient_matrix_UB_23      0.030754
_diffrn_orient_matrix_UB_31      -0.075651
_diffrn_orient_matrix_UB_32      0.058486
_diffrn_orient_matrix_UB_33      0.047506
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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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        61.608
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.03
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_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0
_reflns_number_gt                3074
_reflns_number_total             3547
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7706005--7706008.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706008
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