Zinc(II) and Cadmium(II) complexes containing imidazole ring: Structural, spectroscopic, antibacterial, DFT calculations and Hirshfeld surface analysis
Zhang, Hong-Bin; Zhang, Xiao-Fang; Chai, Lan-Qin; Tang, Li-Jian; Zhang, Hong-Song; Inorganica Chimica Acta 507 (2020) 119610–; doi:10.1016/j.ica.2020.119610

data_1564869
_publ_section_title
;
 Zinc(II) and Cadmium(II) complexes containing imidazole ring: Structural,
 spectroscopic, antibacterial, DFT calculations and Hirshfeld surface
 analysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119610
_journal_paper_doi               10.1016/j.ica.2020.119610
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C24 H24 Cd N10 O8'
_chemical_formula_sum            'C24 H24 Cd N10 O8'
_chemical_formula_weight         692.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 111.631(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6762(7)
_cell_length_b                   8.0358(4)
_cell_length_c                   15.1245(9)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0610
_cell_measurement_theta_min      3.7790
_cell_volume                     1319.16(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -17.00   15.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1983  -99.0000 -150.0000 32

  2 omega   -7.00   42.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  -57.0000  150.0000 49

  3 omega   -2.00   39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  -99.0000   90.0000 41

  4 omega   51.00   77.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  -99.0000   90.0000 26

  5 omega   18.00   72.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545   57.0000  150.0000 54

  6 omega  -20.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  -99.0000  -30.0000 86
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0185498000
_diffrn_orient_matrix_UB_12      0.0610688000
_diffrn_orient_matrix_UB_13      0.0258813000
_diffrn_orient_matrix_UB_21      -0.0303529000
_diffrn_orient_matrix_UB_22      0.0448187000
_diffrn_orient_matrix_UB_23      -0.0426647000
_diffrn_orient_matrix_UB_31      -0.0548121000
_diffrn_orient_matrix_UB_32      -0.0453810000
_diffrn_orient_matrix_UB_33      -0.0072776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5291
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.750
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0404P)^2^+0.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-507-119610.cif
_cod_data_source_block           zhanghl_2
_cod_database_code               1564869
_chemical_oxdiff_formula         'C H N S'
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.86 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              58143
_shelx_hkl_checksum              98913