Fused π-Conjugated Imidazolium Liquid Crystals: Synthesis, Self-Organization, and Fluorescent Properties
Takagi, Koji; Yamauchi, Koji; Kubota, Seiko; Nagano, Shusaku; Hara, Mitsuo; Seki, Takahiro; Murakami, Kazuya; Ooyama, Yousuke; Ohshita, Joji; Kondo, Masaharu; Masu, Hyuma; RSC Adv.  (2016) –; doi:10.1039/C5RA25496E

data_7223911
_publ_section_title
;
 Fused \p-Conjugated Imidazolium Liquid Crystals: Synthesis,
 Self-Organization, and Fluorescent Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA25496E
_journal_year                    2016
_chemical_formula_moiety         'C26 H23 N2 O3,  B F4'
_chemical_formula_sum            'C26 H23 B F4 N2 O3'
_chemical_formula_weight         498.27
_chemical_name_common            M4_Acetone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5662(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5531(2)
_cell_length_b                   12.7129(2)
_cell_length_c                   15.2681(2)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.2444
_cell_measurement_theta_min      3.7863
_cell_volume                     2266.00(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14925
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.356
_diffrn_reflns_theta_min         3.786
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+1.0172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3515
_reflns_number_total             4142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra25496e2.cif
_cod_data_source_block           u150319mas1
_cod_database_code               7223911