Copper(II) and zinc(II) complexes with Hydrazone: Synthesis, crystal structure, Hirshfeld surface and antibacterial activity
Santiago, Pedro H.O.; Santiago, Mariana B.; Martins, Carlos H.G.; Gatto, Claudia C.; Inorganica Chimica Acta 508 (2020) 119632–; doi:10.1016/j.ica.2020.119632

data_1564506
_publ_section_title
;
 Copper(II) and zinc(II) complexes with Hydrazone: Synthesis, crystal
 structure, Hirshfeld surface and antibacterial activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119632
_journal_paper_doi               10.1016/j.ica.2020.119632
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C26 H22 Cu N8 O2'
_chemical_formula_sum            'C26 H22 Cu N8 O2'
_chemical_formula_weight         542.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2854(17)
_cell_length_b                   39.205(6)
_cell_length_c                   11.940(2)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.97
_cell_measurement_theta_min      2.66
_cell_volume                     4814.7(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2473
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            89449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.039
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.8803.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+6.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2115
_reflns_number_total             4241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119632.cif
_cod_data_source_block           hapnh+cu(acac)2
_cod_original_cell_volume        4814.8(14)
_cod_database_code               1564506
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C23(H23), C17(H17), C4(H4), C14(H14), C12(H12), C3(H3),
 C11(H11), C15(H15), C1(H1), C26(H26), C2(H2), C10(H10), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C)
;