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_1564870
_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         'C26 H32 N8 O4 Zn, 2(N O3)'
_chemical_formula_sum            'C26 H32 N10 O10 Zn'
_chemical_formula_weight         709.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.340(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1318(7)
_cell_length_b                   17.7920(17)
_cell_length_c                   10.1461(8)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0940
_cell_measurement_theta_min      3.6430
_cell_volume                     1597.1(2)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -9.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000   60.0000 33

  2 omega  -11.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000 -120.0000 34

  3 omega   37.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000 -180.0000 34

  4 omega  -40.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   19.0000  -60.0000 138
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0079876000
_diffrn_orient_matrix_UB_12      -0.0369748000
_diffrn_orient_matrix_UB_13      0.0233622000
_diffrn_orient_matrix_UB_21      -0.0272177000
_diffrn_orient_matrix_UB_22      -0.0122591000
_diffrn_orient_matrix_UB_23      -0.0682081000
_diffrn_orient_matrix_UB_31      0.0750170000
_diffrn_orient_matrix_UB_32      -0.0083792000
_diffrn_orient_matrix_UB_33      -0.0031587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.012
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19492
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0480P)^2^+0.0437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2233
_reflns_number_total             3148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-507-119610.cif
_cod_data_source_block           zhb-2
_cod_database_code               1564870
_reflns_odcompleteness_completeness 99.70
_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, All O(H) groups
2.a Riding coordinates:
 N4(H4)
2.b Ternary CH refined with riding coordinates:
 C9(H9)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4A), C5(H5), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C13(H13A,H13B,H13C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2B)
;
_shelx_res_checksum              22364
_shelx_hkl_checksum              35232