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

data_7219410
_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         C15H30BrN3
_chemical_formula_sum            'C15 H30 Br N3'
_chemical_formula_weight         332.33
_chemical_name_common            '[C1C12triaz]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                78.91(2)
_cell_angle_beta                 85.39(3)
_cell_angle_gamma                84.046(17)
_cell_formula_units_Z            2
_cell_length_a                   5.4934(17)
_cell_length_b                   8.7114(15)
_cell_length_c                   19.501(5)
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     909.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0596
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.5448
_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    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2273
_reflns_number_total             3033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14961k2.cif
_cod_data_source_block           kst-35
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219410