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_7202628
_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         'C75 H69 N3 O9, 2.25 C6 H5 Cl'
_chemical_formula_sum            'C88.5 H80.25 Cl2.25 N3 O9'
_chemical_formula_weight         1409.57
_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
_cell_angle_alpha                79.619(8)
_cell_angle_beta                 89.361(8)
_cell_angle_gamma                76.270(8)
_cell_formula_units_Z            2
_cell_length_a                   10.785(4)
_cell_length_b                   18.741(7)
_cell_length_c                   19.655(7)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.33
_cell_volume                     3794(2)
_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, 1997)'
_diffrn_ambient_temperature      129(2)
_diffrn_detector_area_resol_mean 44.52
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52008
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1224
_diffrn_standards_number         74
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Data were corrected for absorption, interframe scaling differences, and other
systematic errors via SADABS 2006/1 (Sheldrick, 2006).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1485
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         13459
_refine_ls_number_restraints     1348
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0776
_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^)+4Fo^2^+(0.07Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7129
_reflns_number_total             13459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b617353e.txt
_cod_data_source_block           06129
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C88.50 H80.25 Cl2.25 N3 O9'
_cod_database_code               7202628