Molecular engineering of two-dimensional ?-conjugation: expected and unexpected photophysical consequences of a simple particle-in-a-box approach
Lim, Young-Kwan; Jiang, Xuan; Bollinger, John C.; Lee, Dongwhan; Journal of Materials Chemistry 17 (2007) 1969–; doi:10.1039/b617353e

data_7202627
_publ_section_title
;
 Molecular engineering of two-dimensional ?-conjugation: expected and
 unexpected photophysical consequences of a simple particle-in-a-box
 approach
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1969
_journal_paper_doi               10.1039/b617353e
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C87 H69 N3 O9, 2.5 C4 H8 O2, 1.35 C5 H12'
_chemical_formula_sum            'C103.75 H105.25 N3 O14'
_chemical_formula_weight         1618.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.337(8)
_cell_length_b                   37.60(2)
_cell_length_c                   14.259(8)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.44
_cell_volume                     9829(9)
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
' 0.30 degree frames measured for 20.16 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  0.1624
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86076
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1210
_diffrn_standards_number         51
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Data were corrected for absorption, interframe scaling differences, and other
systematic errors via program SADABS 2006/1 (Sheldrick, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3443
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     1411
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0968
_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
[\s^2^(Fo^2^)+(0.13Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                4092
_reflns_number_total             8752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b617353e.txt
_cod_data_source_block           06123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9828(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202627