Coordination complexes constructed from pyrazole–acetamide and pyrazole–quinoxaline: effect of hydrogen bonding on the self-assembly process and antibacterial activity
Chkirate, Karim; Karrouchi, Khalid; Chakchak, Hind; Mague, Joel T.; Radi, Smaail; Adarsh, N. N.; Li, Weiyang; Talbaoui, Ahmed; Essassi, El Mokhtar; Garcia, Yann; RSC Advances 12 (2022) 5324–5339; doi:10.1039/D1RA09027E

data_7244416
_publ_section_title
;
 Coordination complexes constructed from pyrazole--acetamide and
 pyrazole--quinoxaline: effect of hydrogen bonding on the self-assembly
 process and antibacterial activity
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              5324
_journal_page_last               5339
_journal_paper_doi               10.1039/D1RA09027E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 Fe N8 O4, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C24 H28 Fe N10 O12'
_chemical_formula_weight         704.41
_chemical_name_systematic
;
diaquabis(3-(5-methyl-1 <i>H</i>-pyrazol-3-yl)quinoxalin-
2(1<i>H</i>)-one)iron(II) nitrate dihydrate
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                78.679(4)
_cell_angle_beta                 86.124(4)
_cell_angle_gamma                80.487(4)
_cell_formula_units_Z            2
_cell_length_a                   8.392(3)
_cell_length_b                   11.420(4)
_cell_length_c                   15.823(6)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5475
_cell_measurement_theta_min      2.4623
_cell_volume                     1465.5(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12137
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         26.573
_diffrn_reflns_theta_min         1.313
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   0.888
_exptl_transmission_factor_min   0.664
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0687
_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^)+(0.1218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra09027e2.cif
_cod_data_source_block           JTM1288_0m_a
_cod_database_code               7244416
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              19831