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_4110833
_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         'C45 H54 B3 F6 N3 O3, 0.8 C6 H6, 0.7 C5 H12'
_chemical_formula_sum            'C53.3 H67.2 B3 F6 N3 O3'
_chemical_formula_weight         944.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.223(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.275(3)
_cell_length_b                   15.490(3)
_cell_length_c                   20.967(5)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.82
_cell_volume                     5231.4(19)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2004)'
_computing_data_collection       'SMART 5.630 (Bruker, 2003)'
_computing_data_reduction
'SAINT 6.45A (Bruker, 2004), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
'   0.30 degree frames measured for   5.17 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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69857
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; empirical absorption correction for twinned crystals via TWINABS
 (Sheldrick, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         15128
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [\s^2^(Fo^2^)+6*Fo^2^+(0.04Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                11989
_reflns_number_total             15128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja061307msi20060223_115656.cif
_cod_data_source_block           05148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110833