Synthesis, structure and bioactivity of Ni^2+^ and Cu^2+^ acylhydrazone complexes
Xie, Long-Yan; Zhang, Yu; Xu, Hao; Gong, Chang-Da; Du, Xiu-Li; Li, Yang; Wang, Meng; Qin, Jie; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008040

data_2021669
_publ_section_title
;
 Synthesis, structure and bioactivity of Ni^2+^ and Cu^2+^ acylhydrazone
 complexes
;
_journal_coeditor_code           YP3182
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008040
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni (C13 H12 N5 O1)2]'
_chemical_formula_moiety         'C26 H24 N10 Ni O2'
_chemical_formula_sum            'C26 H24 N10 Ni O2'
_chemical_formula_weight         567.26
_chemical_name_systematic
Bis{6-methyl-<i>N</i>'-[1-(pyrazin-2-yl-\k<i>N</i>^1^)ethylidene]nicotinohydrazidato-\k^2^<i>N</i>',<i>O</i>}nickel(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9385(6)
_cell_length_b                   9.7023(4)
_cell_length_c                   22.5975(10)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.48
_cell_volume                     2617.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+2.7448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1720
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3182sup1.cif
_cod_data_source_block           I
_cod_database_code               2021669
_cod_database_fobs_code          2021669