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_2022639
_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          'C20 H18 F2 N4 O2, C1 H4 O1'
_chemical_formula_moiety         'C20 H18 F2 N4 O2, C1 H4 O1'
_chemical_formula_sum            'C21 H22 F2 N4 O3'
_chemical_formula_weight         416.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-(Cyclohexane-1,2-diylidene)bis(4-fluorobenzohydrazide)
methanol monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5679(3)
_cell_length_b                   15.2500(7)
_cell_length_c                   17.5264(7)
_cell_measurement_reflns_used    13218
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.77
_cell_volume                     2022.73(15)
_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      296(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 0.996
_diffrn_measurement_details      ' 310 frames, detector distance = 90 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  0.0418
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15870
_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         30.547
_diffrn_reflns_theta_min         1.770
_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    0.106
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.111
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1095 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3553
_reflns_number_total             6161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3037sup1_shelx.cif
_cod_data_source_block           shelx
_cod_database_code               2022639
_publcif_datablock.id            {a56bebec-7829-45b3-88da-c42723fcdf7b}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72465
_shelx_hkl_checksum              90584
_cod_database_fobs_code 2022639