Monomeric and tetrameric mercury(II) complexes with iodo and N2O2/N3O ligands: Structure and blue luminescence
Cho, Minji; Shin, Hye Jin; Kusumahastuti, Dewi K.A.; Yeo, Hyeonuk; Min, Kil Sik; Inorganica Chimica Acta 511 (2020) 119789–; doi:10.1016/j.ica.2020.119789

data_1564158
_publ_section_title
;
 Monomeric and tetrameric mercury(II) complexes with iodo and N2O2/N3O
 ligands: Structure and blue luminescence
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119789
_journal_paper_doi               10.1016/j.ica.2020.119789
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C10 H16 Hg I2 N2 O2'
_chemical_formula_sum            'C10 H16 Hg I2 N2 O2'
_chemical_formula_weight         650.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9900(16)
_cell_length_b                   13.145(3)
_cell_length_c                   14.698(3)
_cell_measurement_reflns_used    41234
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     1521.0(6)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22195
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         33.467
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    10.390
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.504
_refine_diff_density_min         -3.864
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+4.2825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6667
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119789.cif
_cod_data_source_block           1
_cod_original_cell_volume        1521.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.305
_shelx_estimated_absorpt_t_max   0.625
_shelx_res_checksum              63531