Insights into the spodium bonding characteristics of a bactericidal Hg(ii) complex
Sheikh, Afzal Hussain; Choudhury, Rizwana Begum; Deb, Vishal Kumar; Shahnowaz, Toufique; Mukherjee, Souryadeep; Pramanick, Kousik; Kaminsky, Werner; Choudhury, Nurul Alam; Roy, Subhadip; Shukla, Rahul; Gurbanov, Atash V.; Mahmoudi, Ghodrat; Adhikari, Suman; New Journal of Chemistry 49 (2025) 7900–7909; doi:10.1039/D5NJ00983A

data_7063742
_publ_section_title
;
 Insights into the spodium bonding characteristics of a bactericidal
 Hg(ii) complex
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7900
_journal_page_last               7909
_journal_paper_doi               10.1039/D5NJ00983A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C13 H10 Hg I2 N4 O3'
_chemical_formula_sum            'C13 H10 Hg I2 N4 O3'
_chemical_formula_weight         724.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     disper
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-12-03T13:06:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-02-09 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.531(6)
_cell_angle_beta                 90.485(6)
_cell_angle_gamma                93.749(5)
_cell_formula_units_Z            2
_cell_length_a                   4.5746(4)
_cell_length_b                   12.0177(11)
_cell_length_c                   16.8741(17)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.54
_cell_measurement_wavelength     0.71073
_cell_volume                     871.97(14)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.045553
_diffrn_orient_matrix_UB_12      0.009093
_diffrn_orient_matrix_UB_13      -0.055484
_diffrn_orient_matrix_UB_21      0.018399
_diffrn_orient_matrix_UB_22      0.08805
_diffrn_orient_matrix_UB_23      0.027085
_diffrn_orient_matrix_UB_31      0.213602
_diffrn_orient_matrix_UB_32      0.000929
_diffrn_orient_matrix_UB_33      -0.012084
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6195
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.803
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.384
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.76
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0
_reflns_number_gt                2553
_reflns_number_total             3101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00983a2.cif
_cod_data_source_block           SA-AHS_157
_cod_depositor_comments          'Adding full bibliography for 7063742.cif.'
_cod_database_code               7063742
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.886
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              48229