Synthesis and luminescence properties of U-shaped polycyclic molecules containing syn-facial functionalized quinoxaline rings.
Chou, Teh-Chang; Liao, Kung-Ching; Lin, Jin-Ju; Organic letters 7 (2005) 4843–4846; doi:10.1021/ol051707z

data_1506707
_publ_section_title
;
 Synthesis and luminescence properties of U-shaped polycyclic molecules
 containing syn-facial functionalized quinoxaline rings.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              4843
_journal_page_last               4846
_journal_paper_doi               10.1021/ol051707z
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C32 H28 Cl4 N4 O4'
_chemical_formula_sum            'C32 H28 Cl4 N4 O4'
_chemical_formula_weight         674.38
_chemical_melting_point          ?
_chemical_name_common
;
15
;
_chemical_name_systematic
;
7,14,22,29-tetraaza-1,5,16,20-tetrachloro-31,31,32,32-tetramethoxynonacyclo
[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]
dotriacontane-6(15),8,9,11,14,21(30),23,24,26,28,29-decaene.
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.395(2)
_cell_length_b                   11.2144(13)
_cell_length_c                   13.2709(16)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.0
_cell_volume                     3035.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12499
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas
;
;
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1682
_reflns_number_total             2188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051707zsi20050727_035715.cif
_cod_data_source_block           ljjntu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      PBCN
_cod_database_code               1506707