Novel family of bis-pyrazole coordination complexes as potent antibacterial and antifungal agents
Draoui, Youssef; Radi, Smaail; Tanan, Amine; Oulmidi, Afaf; Miras, Haralampos N.; Benabbes, Redouane; Ouahhoudo, Sabir; Mamri, Samira; Rotaru, Aurelian; Garcia, Yann; RSC Advances 12 (2022) 17755–17764; doi:10.1039/D2RA03414J

data_7245078
_publ_section_title
;
 Novel family of bis-pyrazole coordination complexes as potent
 antibacterial and antifungal agents
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17755
_journal_page_last               17764
_journal_paper_doi               10.1039/D2RA03414J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C27 H37 Fe N11 S2'
_chemical_formula_sum            'C27 H37 Fe N11 S2'
_chemical_formula_weight         635.64
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.244(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.817(4)
_cell_length_b                   21.125(7)
_cell_length_c                   14.003(5)
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.652
_cell_measurement_theta_min      2.480
_cell_volume                     3258.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25793
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.627
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_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.190
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_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0497P)^2^+1.8075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4752
_reflns_number_total             6763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra03414j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        3258(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245078
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              2488