Schiff Base Route to Stackable Pseudo-Triphenylenes: Stereoelectronic Control of Assembly and Luminescence
Justin A. Riddle; Stephen P. Lathrop; John C. Bollinger; Dongwhan Lee; Journal of the American Chemical Society 128 (2006) 10986–10987; doi:10.1021/ja061307m

data_4110832
_publ_section_title
;
 Schiff Base Route to Stackable Pseudo-Triphenylenes: Stereoelectronic
 Control of Assembly and Luminescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10986
_journal_page_last               10987
_journal_paper_doi               10.1021/ja061307m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C30 H24 B3 F6 N3 O3, C H Cl3'
_chemical_formula_sum            'C31 H25 B3 Cl3 F6 N3 O3'
_chemical_formula_weight         740.32
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.716(19)
_cell_angle_beta                 89.06(2)
_cell_angle_gamma                81.01(2)
_cell_formula_units_Z            2
_cell_length_a                   7.907(6)
_cell_length_b                   14.917(12)
_cell_length_c                   15.106(12)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.77
_cell_volume                     1602(2)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2004)'
_computing_data_collection       'SMART 5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
'   0.30 degree frames measured for  10.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45160
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  617
_diffrn_standards_number         113
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Face-indexed absorption correction via XPREP 6.14 (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0544
_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
   [\s^2^(Fo^2^)+0.6500*Fo^2^+(0.075Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                7889
_reflns_number_total             12470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja061307msi20060223_115636.cif
_cod_data_source_block           05129
_cod_database_code               4110832