Revisiting ether-derivatized imidazolium-based ionic liquids.
Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.; The journal of physical chemistry. B 111 (2007) 10095–10108; doi:10.1021/jp073419l

data_1505090
_publ_section_title
;
 Revisiting ether-derivatized imidazolium-based ionic liquids.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              10095
_journal_page_last               10108
_journal_paper_doi               10.1021/jp073419l
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C8 H15 N2 O2, I'
_chemical_formula_sum            'C8 H15 I N2 O2'
_chemical_formula_weight         298.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.029(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5223(5)
_cell_length_b                   8.0828(4)
_cell_length_c                   15.4060(12)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      8.20
_cell_volume                     1139.65(12)
_computing_cell_refinement       'DriAx/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Eval CCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Crystal Impact DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SiR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Nonius APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12332
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.785
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS, 
Area Detector Absorption and Other Corrections Release 2.03, 
Bruker AXS, 
Madison, Wisconsin, USA' 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+0.8514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0285
_reflns_number_gt                1843
_reflns_number_total             1997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp073419lsi20070504_092028.cif
_cod_data_source_block           4I_pd352
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1505090