Anion-π and Halide-Halide Nonbonding Interactions in a New Ionic Liquid Based on Imidazolium Cation with Three-Dimensional Magnetic Ordering in the Solid State.
García-Saiz, Abel; de Pedro, Imanol; Migowski, Pedro; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesús Angel; Fabelo, Oscar; Sheptyakov, Denis; Waerenborgh, Joao Carlos; Fernández-Díaz, María Teresa; Rius, Jordi; Dupont, Jairton; Gonzalez, Jesús Antonio; Fernández, Jesús Rodríguez; Inorganic chemistry 53 (2014) 8384–8396; doi:10.1021/ic500882z

data_4340596
_publ_section_title
;
 Anion-\p and Halide-Halide Nonbonding Interactions in a New Ionic Liquid
 Based on Imidazolium Cation with Three-Dimensional Magnetic Ordering in
 the Solid State.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8384
_journal_page_last               8396
_journal_paper_doi               10.1021/ic500882z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C5 H9 N2 1+, Br4 Fe 1-'
_chemical_formula_sum            'C5 H9 Br4 Fe N2'
_chemical_formula_weight         472.59
_chemical_name_systematic        '1,3-dimethylimidazolium Tetrabromoferrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.80(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.745(3)
_cell_length_b                   14.364(3)
_cell_length_c                   6.759(3)
_cell_measurement_temperature    300
_cell_volume                     654.8(4)
_computing_data_reduction        'DAJUST (Vallcorba et al., 2012a)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     1.88570
_diffrn_source                   neutron
_exptl_crystal_density_diffrn    2.397
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.70
_pd_meas_2theta_range_min        3.75
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        80.0
_pd_proc_2theta_range_min        12.0
_pd_proc_ls_background_function
'linear extrapolation of automatically determined points'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.008
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.011
_pd_proc_number_of_points        1360
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.291
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         240
_refine_ls_number_restraints     63
_refine_ls_R_I_factor            0.008
_refine_ls_shift/su_max          0.016
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic500882z_si_001.cif
_cod_data_source_block           diminfeBr4_300K_neut_ribols
_cod_depositor_comments
'Adding full bibliography for 4340596--4340597.cif.'
_cod_database_code               4340596