Co(ii) and Zn(ii) pyrazolyl-benzimidazole complexes with remarkable antibacterial activity
Chkirate, Karim; Karrouchi, Khalid; Dege, Necmi; Kheira Sebbar, Nada; Ejjoummany, Abdelaziz; Radi, Smaail; Adarsh, N. N.; Talbaoui, Ahmed; Ferbinteanu, Marilena; Essassi, El Mokhtar; Garcia, Yann; New Journal of Chemistry 44 (2020) 2210–2221; doi:10.1039/C9NJ05913J

data_7059205
_publ_section_title
;
 Co(ii) and Zn(ii) pyrazolyl-benzimidazole complexes with remarkable
 antibacterial activity
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2210
_journal_page_last               2221
_journal_paper_doi               10.1039/C9NJ05913J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C16 H20 Cl2 Co N4'
_chemical_formula_weight         398.19
_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
;
2019-02-01 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.076(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6315(8)
_cell_length_b                   9.9746(5)
_cell_length_c                   16.8984(13)
_cell_measurement_reflns_used    20847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      1.92
_cell_volume                     1792.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 1.000
_diffrn_measurement_details      ' 212 frames, detector distance = 80 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  0.0735
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14397
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.916
_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    1.259
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2061
_reflns_number_total             3522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05913j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059205--7059207.cif.

 Adding full bibliography for 7059205--7059207.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059205
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12469
_publcif_funding_html
;
;