Triazolium Based Ionic Liquid Crystals: Effect of Asymmetric Substitution
Mudring, Anja-Verena; Stappert, Kathrin; RSC Adv.  (2015) –; doi:10.1039/C4RA14961K

data_7219411
_publ_section_title
;
 Triazolium Based Ionic Liquid Crystals: Effect of Asymmetric Substitution
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14961K
_journal_year                    2015
_chemical_formula_moiety         C19H38BrN3
_chemical_formula_sum            'C19 H38 Br N3'
_chemical_formula_weight         388.43
_chemical_name_common            '[C12C5triaz] Br'
_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
_audit_update_record
;
2014-10-21 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                85.92(2)
_cell_angle_beta                 88.18(2)
_cell_angle_gamma                82.52(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4919(9)
_cell_length_b                   8.7562(16)
_cell_length_c                   23.694(5)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1126.6(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.2044
_diffrn_reflns_av_sigmaI/netI    0.1951
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-Red(Stoe&Cie,2001)andX-Shape(Stoe&Cie,1999)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.874
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.474
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.474
_refine_ls_R_factor_all          0.2448
_refine_ls_R_factor_gt           0.1845
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4586
_refine_ls_wR_factor_ref         0.4840
_reflns_number_gt                1847
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14961k2.cif
_cod_data_source_block           kst_16b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219411