Probing the structural factors influencing columnar mesophase formation and stability in triphenylene discotics
Andrew N. Cammidge; Céline Chausson; Hemant Gopee; Juanjuan Li; David L. Hughes; Chem. Commun.  (2009) 7375–7377; doi:10.1039/b913678a

data_7105076
_publ_section_title
;
 Probing the structural factors influencing columnar mesophase
 formation and stability in triphenylene discotics
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7375
_journal_page_last               7377
_journal_paper_doi               10.1039/b913678a
_journal_year                    2009
_chemical_formula_moiety         'C56 H66 N2 O4, ca 0.7(O H2)'
_chemical_formula_structural
2,11-bis(C6H4CN-4)-3,6,7,10-tetrakis(O-n-C6H13)-triphenylene
_chemical_formula_sum            'C56 H67.4 N2 O4.7'
_chemical_formula_weight         843.7
_chemical_name_common            'Compound 23'
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                77.29(3)
_cell_angle_beta                 80.52(1)
_cell_angle_gamma                80.53(1)
_cell_formula_units_Z            2
_cell_length_a                   11.215(1)
_cell_length_b                   12.998(2)
_cell_length_c                   17.424(4)
_cell_measurement_temperature    140(1)
_cell_volume                     2422.0(7)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13816
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                5686
_reflns_number_total             8194
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b913678a.txt
_cod_data_source_block           hemg2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105076