Helical geometry and liquid crystalline properties of 2,3,6,7,10,11-hexaalkoxy-1-nitrotriphenylenesElectronic supplementary information (ESI) available: calculation of dipolar interactions, details of syntheses and analytical data, DSC data, and full details of the single-crystal structure factors plus projections along the crystallographic axes. See http://www.rsc.org/suppdata/jm/b2/b211133k/
Bushby, Richard J.; Boden, Neville; Kilner, Colin A.; Lozman, Owen R.; Lu, Zhibao; Liu, Quanying; Thornton-Pett, Mark A.; Journal of Materials Chemistry 13 (2003) 470–; doi:10.1039/b211133k

data_7204569
_publ_section_title
;
 Helical geometry and liquid crystalline properties of
 2,3,6,7,10,11-hexaalkoxy-1-nitrotriphenylenesElectronic supplementary
 information (ESI) available: calculation of dipolar interactions,
 details of syntheses and analytical data, DSC data, and full details
 of the single-crystal structure factors plus projections along the
 crystallographic axes. See http://www.rsc.org/suppdata/jm/b2/b211133k/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              470
_journal_paper_doi               10.1039/b211133k
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C15 H17.5 N0.5 O4'
_chemical_formula_weight         537.59
_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                70.1430(10)
_cell_angle_beta                 73.7890(10)
_cell_angle_gamma                89.6730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4054(2)
_cell_length_b                   10.8386(2)
_cell_length_c                   14.5913(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1336.84(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24207
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the 
program SORTAV See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.6003P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                4526
_reflns_number_total             5217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211133k.txt
_cod_data_source_block           rb2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C15 H17.50 N0.50 O4'
_cod_database_code               7204569