Coordination compounds of a hydrazone derivative with Co(iii), Ni(ii), Cu(ii) and Zn(ii): synthesis, characterization, reactivity assessment and biological evaluation
Barta Holló, B.; Magyari, J.; Armaković, S.; Bogdanović, G. A.; Rodić, M. V.; Armaković, S. J.; Molnár, J.; Spengler, G.; Leovac, V. M.; Mészáros Szécsényi, K.; New J. Chem. 40 (2016) 5885–; doi:10.1039/C6NJ00560H

data_7055504
_publ_section_title
;
 Coordination compounds of a hydrazone derivative with Co(iii), Ni(ii),
 Cu(ii) and Zn(ii): synthesis, characterization, reactivity assessment and
 biological evaluation
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5885
_journal_paper_doi               10.1039/C6NJ00560H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C34 H34 Cl4 Co2 N18 O6'
_chemical_formula_sum            'C34 H34 Cl4 Co2 N18 O6'
_chemical_formula_weight         1050.45
_chemical_name_common
'di-(\m~2~-2,6-diacetylpyridine bis(3-chloropyridazine-6-hydrazonato))- \m~2~-peroxido-di-cobalt(III)) tetrahydrate'
_chemical_name_systematic
'di-(\m~2~-2,6-diacetylpyridine bis(3-chloropyridazine-6-hydrazonato))- \m~2~-peroxido-di-cobalt(III)) tetrahydrate'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-07 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.369(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7108(4)
_cell_length_b                   22.8673(5)
_cell_length_c                   14.7326(3)
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2130
_cell_measurement_theta_min      3.4620
_cell_volume                     4269.76(19)
_computing_cell_refinement
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
; CrysAlisPro, Agilent Technologies,
 Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
 (compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 2012)'
_computing_publication_material
' shelXle (H\"ubschle et al. 2011), and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
  1 omega  -66.00    1.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -57.0000    0.0000 67

  2 omega  -75.00   -6.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -37.0000  -90.0000 69

  3 omega  -82.00   12.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -77.0000  150.0000 94

  4 omega   39.00   95.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000  -30.0000 56

  5 omega   35.00   69.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000 -120.0000 34

  6 omega  -25.00   61.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0110  -99.0000   60.0000 86

;
_diffrn_measurement_device_type  'Gemini S (Oxford Diffraction)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        26.320
_diffrn_reflns_theta_max         29.068
_diffrn_reflns_theta_min         3.119
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0488P)^2^+3.4062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3967
_reflns_number_total             5072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00560h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055504.cif.'
_cod_database_code               7055504
_shelxl_version_number           2014/6
_shelx_res_checksum              37586