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_7059528
_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 N6 Ni O2 S4'
_chemical_formula_sum            'C22 H20 N6 Ni O2 S4'
_chemical_formula_weight         587.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22grht
_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                 112.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.812(2)
_cell_length_b                   15.539(2)
_cell_length_c                   10.2873(14)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4591
_cell_measurement_theta_min      2.4262
_cell_volume                     2487.2(6)
_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)'
_computing_structure_refinement
'<i>SHELXL-2014/7</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11535
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.676
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2016)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.914
_exptl_transmission_factor_min   0.688
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2294
_reflns_number_total             3136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01187h2.cif
_cod_data_source_block           JTM776_0m
_cod_depositor_comments
;Adding full bibliography for 7059526--7059532.cif.

 Adding full bibliography for 7059526--7059532.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059528
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              28988