Synthesis, characterization and bioactivity studies of new dithiocarbazate complexes
Yekke-ghasemi, Zahra; Ramezani, Mohammad; Mague, Joel T.; Takjoo, Reza; New Journal of Chemistry 44 (2020) 8878–8889; doi:10.1039/D0NJ01187H

data_7059532
_publ_section_title
;
 Synthesis, characterization and bioactivity studies of new
 dithiocarbazate complexes
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8878
_journal_page_last               8889
_journal_paper_doi               10.1039/D0NJ01187H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C22 H20 Co N6 O2 S4'
_chemical_formula_sum            'C22 H20 Co N6 O2 S4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.920(4)
_cell_length_c                   10.324(2)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0080
_cell_measurement_theta_min      2.4472
_cell_volume                     2458.8(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
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'<i>SHELXL-2014/7</i> (Sheldrick, 2015<i>b</i>)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_number            23075
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        28.000
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.071
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_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.088
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_refine_ls_number_reflns         6183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
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_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             6183
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           JTM773_0ma
_cod_depositor_comments
;Adding full bibliography for 7059526--7059532.cif.

 Adding full bibliography for 7059526--7059532.cif.
;
_cod_original_cell_volume        2459.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059532
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.850
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_shelx_res_checksum              76544