On the Mesophase Formation of 1,3-Dialkylimidazolium Ionic Liquids
Yang, Mei; Mallick, Bert; Mudring, Anja-Verena; Crystal Growth & Design 13 (2013) 3068–; doi:10.1021/cg4004593

data_4510655
_publ_section_title
;
 On the Mesophase Formation of 1,3-Dialkylimidazolium Ionic Liquids
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3068
_journal_paper_doi               10.1021/cg4004593
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C64 H124 Br4 N8'
_chemical_formula_sum            'C64 H124 Br4 N8'
_chemical_formula_weight         1324.32
_chemical_melting_point          37.6
_chemical_name_common            '[C2C11]Br'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.102(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.125(2)
_cell_length_b                   8.2532(7)
_cell_length_c                   13.0073(14)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.75
_cell_volume                     1790.5(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'Diamond (Brandenburg 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare 1994)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_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  0.1189
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12051
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.1726
_exptl_absorpt_correction_T_min  0.0518
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1798
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4004593_si_001.cif
_cod_data_source_block           '[C2C11]Br'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510655