Varying structural motifs, unusual X-band electron paramagnetic spectra, DFT studies and superoxide dismutase enzymatic activity of copper(ii) complexes with N′-[(E)-phenyl(pyridin-2-yl)methylidene]benzohydrazide
Patel, Ram N.; Singh, Yogendra; Singh, Yogendra Pratap; Patel, Abhay K.; Patel, Neetu; Singh, Rita; Butcher, Raymond J.; Jasinski, Jerry P.; Colacio, Enrique; Palacios, Maria A.; New Journal of Chemistry 42 (2018) 3112–; doi:10.1039/C7NJ04182A

data_7056966
_publ_section_title
;
 Varying structural motifs, unusual X-band electron paramagnetic spectra,
 DFT studies and superoxide dismutase enzymatic activity of copper(ii)
 complexes with
 N&#x2032;-[(E)-phenyl(pyridin-2-yl)methylidene]benzohydrazide
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3112
_journal_paper_doi               10.1039/C7NJ04182A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '2(C38 H29 Cu N6 O2), 2(Cl O4), H2 O'
_chemical_formula_sum            'C76 H60 Cl2 Cu2 N12 O13'
_chemical_formula_weight         1547.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3675(12)
_cell_length_b                   19.9703(15)
_cell_length_c                   21.5735(16)
_cell_measurement_reflns_used    7944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.541
_cell_measurement_theta_min      2.249
_cell_volume                     7018.3(9)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXT'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.173
_diffrn_reflns_theta_min         1.393
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         22013
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12161
_reflns_number_total             22013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04182a2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7056961--7056966.cif.'
_cod_database_code               7056966
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              76076
_shelx_fab_checksum              83011