Coordination versatility and weak Hg⋯X (X = Cl, O, N) interactions in hydrazone-based Hg(ii) complexes: structural evolution from discrete units to extended architectures
Novikov, Alexander S.; Mahmoudi, Ghodrat; Azizova, Asmet N.; Zangrando, Ennio; Şahin, Ertan; Alexandrov, Eugeny V.; Roy, Subhadip; Adhikari, Suman; CrystEngComm 28 (2026) 2036–2046; doi:10.1039/D5CE01185J

data_7251659
_publ_section_title
;
 Coordination versatility and weak Hg&#x22EF;X (X = Cl, O, N) interactions
 in hydrazone-based Hg(ii) complexes: structural evolution from discrete
 units to extended architectures
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2036
_journal_page_last               2046
_journal_paper_doi               10.1039/D5CE01185J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C36 H26 Cl6 Hg4 N8 O2'
_chemical_formula_sum            'C36 H26 Cl6 Hg4 N8 O2'
_chemical_formula_weight         1617.71
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.126(9)
_cell_angle_beta                 90.617(8)
_cell_angle_gamma                94.830(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4724(7)
_cell_length_b                   12.4973(7)
_cell_length_c                   14.1981(8)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.55
_cell_volume                     2022.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    15.574
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.107
_refine_diff_density_max         2.819
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+2.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9262
_reflns_number_total             10191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01185j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7251657--7251659.cif.'
_cod_database_code               7251659
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.287
_shelx_res_checksum              37421