One-pot synthesis of imidazolinium salts via the ring opening of tetrahydrofuran
Huang, Yong-Qing; Zhao, Yue; Wang, Peng; Okamura, Taka-aki; Laforteza, Brian N.; Lu, Yi; Sun, Wei-Yin; Yu, Jin-Quan; Dalton Transactions 46 (2017) 12430–12433; doi:10.1039/C7DT02883K

data_1546864
_publ_section_title
;
 One-pot synthesis of imidazolinium salts via the ring opening of
 tetrahydrofuran
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12430
_journal_page_last               12433
_journal_paper_doi               10.1039/C7DT02883K
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_sum            'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_weight         2548.09
_chemical_name_systematic
;
[HgI2(IM1)2][Hg2I6]-2H2O
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-23
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-24 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.976(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.055(6)
_cell_length_b                   20.351(9)
_cell_length_c                   22.103(7)
_cell_measurement_reflns_used    16168
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.09
_cell_volume                     7168(5)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2004)'
_computing_molecular_graphics
'ORTEP-3 for windows version 2014.1 (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24896
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.905
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0912
_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^)+(0.0255P)^2^+828.0785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5004
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02883k2.cif
_cod_data_source_block           '[HgI2(IM1)2][Hg2I6]-2H2O'
_cod_database_code               1546864
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97116