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_7059207
_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            'C32 H42 Cl4 Co2 N8 O'
_chemical_formula_weight         814.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.180(5)
_cell_angle_beta                 82.835(6)
_cell_angle_gamma                74.748(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7970(15)
_cell_length_b                   11.744(2)
_cell_length_c                   19.603(4)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.047
_cell_volume                     1900.4(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26606
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.047
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.7661
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8569
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.368
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+7.7093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             8569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05913j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7059205--7059207.cif.

 Adding full bibliography for 7059205--7059207.cif.
;
_cod_database_code               7059207
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              70937