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_4346725
_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         'C7 H11 N2, I3'
_chemical_formula_sum            'C7 H11 I3 N2'
_chemical_formula_weight         503.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-11 # Formatted by publCIF

;
_cell_angle_alpha                99.57(2)
_cell_angle_beta                 100.46(2)
_cell_angle_gamma                98.957(17)
_cell_formula_units_Z            2
_cell_length_a                   7.3285(14)
_cell_length_b                   9.6040(13)
_cell_length_c                   9.831(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.858
_cell_measurement_theta_min      7.606
_cell_volume                     658.5(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Burla et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14021
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.364
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs 2003, bruker axs, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.212
_refine_diff_density_max         5.163
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.493
_refine_ls_extinction_coef       0.0014(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1326P)^2^+10.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {13f71b8d-396f-43df-a3ad-4957baf7f7ab}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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_cod_data_source_block           pd516
_cod_database_code               4346725
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.315
_shelx_res_checksum              4318
_shelx_hkl_checksum              62941