Synthesis, crystal structures, catalytic application and antibacterial activities of Cu(II) and Zn(II) complexes bearing salicylaldehyde-imine ligands
Liu, Chao; Chen, Ming-Xing; Li, Ming; Inorganica Chimica Acta 508 (2020) 119639–; doi:10.1016/j.ica.2020.119639

data_1564587
_publ_section_title
;
 Synthesis, crystal structures, catalytic application and antibacterial
 activities of Cu(II) and Zn(II) complexes bearing salicylaldehyde-imine
 ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119639
_journal_paper_doi               10.1016/j.ica.2020.119639
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C29 H30 N4 O5 Zn2'
_chemical_formula_sum            'C29 H30 N4 O5 Zn2'
_chemical_formula_weight         645.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                91.97(3)
_cell_angle_beta                 93.83(3)
_cell_angle_gamma                110.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.144(2)
_cell_length_b                   11.501(2)
_cell_length_c                   16.118(3)
_cell_measurement_reflns_used    5410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.561
_cell_measurement_theta_min      2.056
_cell_volume                     1753.1(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16272
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0543P)^2^+0.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119639.cif
_cod_data_source_block           7
_cod_database_code               1564587
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B),
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C14(H14), C5(H5), C26(H26), C25(H25), C3(H3), C4(H4),
 C7(H7), C16(H16), C2(H2), C17(H17), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42121
_shelx_hkl_checksum              91277
_shelx_fab_checksum              22363