On the importance of π-hole spodium bonding in tricoordinated Hg<sup>II</sup> complexes.
Mahmoudi, Ghodrat; Masoudiasl, Ardavan; Babashkina, Maria G.; Frontera, Antonio; Doert, Thomas; White, Jonathan M.; Zangrando, Ennio; Zubkov, Fedor I.; Safin, Damir A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17547–17551; doi:10.1039/d0dt03938a

data_7706009
_publ_section_title
;
 On the importance of \p-hole spodium bonding in tricoordinated
 Hg<sup>II</sup> complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17547
_journal_page_last               17551
_journal_paper_doi               10.1039/d0dt03938a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C15 H11 Hg I N2 O2 S'
_chemical_formula_sum            'C15 H11 Hg I N2 O2 S'
_chemical_formula_weight         610.81
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.098(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.761(3)
_cell_length_b                   3.9611(5)
_cell_length_c                   15.6659(16)
_cell_measurement_reflns_used    1371
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.66
_cell_volume                     1607.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond3.2 (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7427
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.634
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2010'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.775
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.114(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0010P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_full    0.820
_reflns_Friedel_fraction_max     0.640
_reflns_number_gt                2825
_reflns_number_total             3945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03938a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7706009--7706010.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706009
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              24576