Carboxylic acid functionalized imidazolium salts: sequential formation of ionic, zwitterionic, acid-zwitterionic and lithium salt-zwitterionic liquid crystals
Lin, Joseph C. Y.; Huang, Chao-June; Lee, Yi-Ting; Lee, Kwang-Ming; Lin, Ivan J. B.; Journal of Materials Chemistry 21 (2011) 8110–; doi:10.1039/c1jm10580a

data_7206065
_publ_section_title
;
 Carboxylic acid functionalized imidazolium salts: sequential formation
 of ionic, zwitterionic, acid-zwitterionic and lithium
 salt-zwitterionic liquid crystals
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8110
_journal_paper_doi               10.1039/c1jm10580a
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C15 H27 Br N2 O2'
_chemical_formula_weight         347.30
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.573(3)
_cell_angle_gamma                90.00
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_cell_length_c                   47.139(3)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.91157
_exptl_absorpt_correction_T_min  0.66352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                3392
_reflns_number_total             4698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm10580a.txt
_cod_data_source_block           jn14_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1726.00(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206065