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_4346726
_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         'C5 H9 N2, I3, 2(I2)'
_chemical_formula_sum            'C5 H9 I7 N2'
_chemical_formula_weight         985.44
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-12 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.508(4)
_cell_length_b                   14.610(3)
_cell_length_c                   13.627(3)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3684.8(14)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection       'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    11.770
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'automar, marresearch, 2010'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.356
_refine_diff_density_min         -4.788
_refine_diff_density_rms         0.652
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+14.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                4747
_reflns_number_total             5234
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {2ff94870-5782-476f-9abc-7b850c8037d1}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ic5b02021_si_002.cif
_cod_data_source_block           zfdm5
_cod_original_cell_volume        3684.8(13)
_cod_database_code               4346726