Crystal Structure of 1-Butyl-3-methylimidazolium Iodide
Nakakoshi, Masamichi; Shiro, Motoo; Fujimoto, Takashi; Machinami, Tomoya; Seki, Hiroko; Tashiro, Mitsuru; Nishikawa, Keiko; Chemistry Letters 35 (2006) 1400–; doi:10.1246/cl.2006.1400

data_8000098
_publ_section_title
;
 Crystal Structure of 1-Butyl-3-methylimidazolium Iodide
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1400
_journal_paper_doi               10.1246/cl.2006.1400
_journal_volume                  35
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H15 N2, I'
_chemical_formula_sum            'C8 H15 I N2'
_chemical_formula_weight         266.12
_chemical_melting_point          270
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.2806(3)
_cell_length_b                   10.7885(3)
_cell_length_c                   11.9985(4)
_cell_measurement_reflns_used    12218
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     1071.89(6)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_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'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12803
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.17
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1325 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3117
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                3044
_reflns_number_total             3117
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-1400sup1.cif
_cod_data_source_block           '_RGK1314raplt'
_cod_original_formula_sum        'C8 H15 I N2 '
_cod_database_code               8000098