A Systematic Study on the Mesomorphic Behavior of Asymmetrical 1-Alkyl-3-dodecylimidazolium Bromides
Yang, Mei; Mallick, Bert; Mudring, Anja-Verena; Crystal Growth & Design 14 (2014) 1561–; doi:10.1021/cg401396n

data_4510294
_publ_section_title
;
 A Systematic Study on the Mesomorphic Behavior of Asymmetrical
 1-Alkyl-3-dodecylimidazolium Bromides
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1561
_journal_paper_doi               10.1021/cg401396n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C17 H33 N2, Br'
_chemical_formula_sum            'C17 H33 Br N2'
_chemical_formula_weight         345.09
_chemical_melting_point          310
_chemical_name_common            C2C12imBr
_chemical_name_systematic        '1-Ethyl-3-Dodecylimidazolium bromide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.727(10)
_cell_angle_beta                 95.591(11)
_cell_angle_gamma                110.903(9)
_cell_formula_units_Z            6
_cell_length_a                   11.0090(10)
_cell_length_b                   12.1650(9)
_cell_length_c                   23.177(2)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.3
_cell_volume                     2862.9(5)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'STOE IPDS I'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.7744
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-Red (Stoe & Cie, 2001) and X-Shape (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                6258
_reflns_number_total             9477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401396n_si_002.cif
_cod_data_source_block           C2C12
_cod_original_cell_volume        2862.9(4)
_cod_database_code               4510294