Influence of pseudohalide anions on non-covalent supramolecular synthons in Hg(ii) complexes with an 8-aminoquinoline ligand: DFT approach and biological implications.
Majumdar, Dhrubajyoti; Frontera, Antonio; Philip, Jessica Elizabeth; Gassoumi, Bouzid; Burguera, Sergi; Roy, Sourav; Ayachi, Sahbi; RSC advances 16 (2025) 332–352; doi:10.1039/d5ra09546h

data_7251725
_publ_section_title
;
 Influence of pseudohalide anions on non-covalent supramolecular synthons
 in Hg(ii) complexes with an 8-aminoquinoline ligand: DFT approach and
 biological implications.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              332
_journal_page_last               352
_journal_paper_doi               10.1039/d5ra09546h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C10 H8 Cl Hg N3 S'
_chemical_formula_sum            'C10 H8 Cl Hg N3 S'
_chemical_formula_weight         438.29
_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     dual
_audit_creation_date             2024-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.946(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5813(19)
_cell_length_b                   14.597(3)
_cell_length_c                   7.8316(14)
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.44
_cell_volume                     1163.1(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.2062
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34880
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.189
_diffrn_reflns_theta_max         25.189
_diffrn_reflns_theta_min         2.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.615
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1592 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.3337.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1447
_reflns_number_total             2076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09546h2.cif
_cod_data_source_block           yop
_cod_database_code               7251725
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C2(H2), C4(H4), C3(H3)
;
_shelx_res_checksum              2359
_olex2_submission_special_instructions 'No special instructions were received'