Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects.
Fei, Zhaofu; Bobbink, Félix D; Păunescu, Emilia; Scopelliti, Rosario; Dyson, Paul J.; Inorganic chemistry 54 (2015) 10504–10512; doi:10.1021/acs.inorgchem.5b02021

data_4346724
_publ_section_title
;
 Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids:
 Solution and Solid-State Effects.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10504
_journal_page_last               10512
_journal_paper_doi               10.1021/acs.inorgchem.5b02021
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C6 H11 N2, I3'
_chemical_formula_sum            'C6 H11 I3 N2'
_chemical_formula_weight         491.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-10 # Formatted by publCIF

;
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_cell_angle_gamma                107.325(6)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.6420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
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_reflns_number_gt                2570
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
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