Two new zinc(II) and mercury(II) complexes based on N,N'-(cyclohexane-1,2-diylidene)bis(4-fluorobenzohydrazide): synthesis, crystal structures and antibacterial activities
OmarAli, Al-Ameen Bariz; Al-Karawi, Ahmed Jasim M.; Awad, Adil A.; Dege, Necmi; Kansız, Sevgi; Agar, Erbil; Hussein, Zaman Ahmed; Mohammed, Iman Rajab; Acta Crystallographica, Section C: Structural Chemistry 76 (2020) 476–482; doi:10.1107/S2053229620004994

data_2022640
_publ_section_title
;
 Two new zinc(II) and mercury(II) complexes based on
 N,N'-(cyclohexane-1,2-diylidene)bis(4-fluorobenzohydrazide): synthesis,
 crystal structures and antibacterial activities
;
_journal_coden_ASTM              ACSCGG
_journal_coeditor_code           QF3037
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Structural Chemistry
;
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S2053229620004994
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn Cl2 (C20 H18 F2 N4 O2)]'
_chemical_formula_moiety         'C20 H18 Cl2 F2 N4 O2 Zn'
_chemical_formula_sum            'C20 H18 Cl2 F2 N4 O2 Zn'
_chemical_formula_weight         520.65
_chemical_name_systematic
Dichlorido[<i>N</i>,<i>N</i>'-(cyclohexane-1,2-diylidene)bis(4-fluorobenzohydrazide)-\k^2^<i>N</i>',<i>O</i>]zinc(II)
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-20 # Formatted by publCIF

2020-04-09 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 105.165(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7682(5)
_cell_length_b                   17.3071(7)
_cell_length_c                   13.3524(7)
_cell_measurement_reflns_used    19667
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      1.97
_cell_volume                     2178.74(19)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2002)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2002)
;
_computing_data_reduction
;
<i>X-RED32</i> (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      ' 174 frames, detector distance = 82 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.171
_diffrn_reflns_theta_min         1.970
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.7669
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0859P)^2^+1.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3712
_reflns_number_total             6409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3037sup1_shelx_1.cif
_cod_data_source_block           shelx_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022640
_publcif_datablock.id            {f4181738-b50e-49f8-890d-636d02a071ac}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58257
_shelx_hkl_checksum              42686
_cod_database_fobs_code 2022640