Large area, soft crystalline thin films of N,N′,N′′-trialkyltriazatriangulenium salts with homeotropic alignment of the discotic cores in a lamellar lattice
Sørensen, Thomas Just; Hildebrandt, Christoffer B.; Elm, Jonas; Andreasen, Jens W.; Madsen, Anders Ø.; Westerlund, Fredrik; Laursen, Bo W.; Journal of Materials Chemistry 22 (2012) 4797–; doi:10.1039/c2jm15954f

data_7207507
_publ_section_title
;
 Large area, soft crystalline thin films of
 N,N&#x2032;,N&#x2032;&#x2032;-trialkyltriazatriangulenium salts with
 homeotropic alignment of the discotic cores in a lamellar lattice
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4797
_journal_paper_doi               10.1039/c2jm15954f
_journal_volume                  22
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C37 H48 N3 +, B F4 -'
_chemical_formula_sum            'C37 H48 B F4 N3'
_chemical_formula_weight         621.23
_chemical_name_common
;N,N',N''-tris(3-methylpentyl)triazatriangulenium
tetrafluoroborate
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and Encifer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.570(1)
_cell_length_b                   12.570(1)
_cell_length_c                   35.496(2)
_cell_measurement_reflns_used    510
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.96
_cell_volume                     4857.1(6)
_computing_cell_refinement       'Nonius Collect postrefinement'
_computing_data_collection       'Nonius Collect suite'
_computing_data_reduction        'Nonius Collect suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      122.4(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            35280
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1991
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.563
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1003
_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          0.3425
_refine_ls_wR_factor_ref         0.3734
_reflns_number_gt                1739
_reflns_number_total             2489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm15954f.txt
_cod_data_source_block           tata
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7207507