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_7244415
_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_absolute_configuration unk
_chemical_formula_moiety         'C24 H28 Cd Cl2 N8 O2'
_chemical_formula_sum            'C24 H28 Cd Cl2 N8 O2'
_chemical_formula_weight         643.84
_chemical_name_systematic
dichloridobis(<i>N</i>-(2-aminophenyl)-2-(5-methyl-1<i>H</i>-pyrazol-3-yl)acetamide)cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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                90
_cell_angle_beta                 95.127(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7075(8)
_cell_length_b                   21.2787(13)
_cell_length_c                   9.1536(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7111
_cell_measurement_theta_min      2.7455
_cell_volume                     2659.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.983
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25873
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.742
_diffrn_reflns_theta_min         1.772
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   0.914
_exptl_transmission_factor_min   0.773
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.267(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                6853
_reflns_number_total             7227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra09027e2.cif
_cod_data_source_block           JTM1273_0m_b
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7244415
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.884
_iucr_geom_hbonds_special_details
;
Cg2 and Cg5 are, respectively, the centroids of the 
N7/N8/C32/C22/C21 and C1...C6 rings.
;
_shelx_res_checksum              96102