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_7251658
_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         'C18 H14 Cl2 Hg N4 O'
_chemical_formula_sum            'C18 H14 Cl2 Hg N4 O'
_chemical_formula_weight         573.82
_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
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2026-02-14 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.852(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.647(5)
_cell_length_b                   16.454(5)
_cell_length_c                   8.229(3)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.81
_cell_volume                     1834.6(11)
_computing_cell_refinement       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10908
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'fine focus'
_exptl_absorpt_coefficient_mu    8.696
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO, 2011, Agilent Technologies Ltd'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2425
_reflns_number_total             3712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01185j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251657--7251659.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251658
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              64599