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_1506708
_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         'C34 H32 Cl4 N4 O4'
_chemical_formula_sum            'C34 H32 Cl4 N4 O4'
_chemical_formula_weight         702.44
_chemical_melting_point          ?
_chemical_name_common
;
16
;
_chemical_name_systematic
;
8,15,24,31-tetraaza-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxynonacyclo
[20.10.1.116,17.02,21.05,18.07,16.09,14.023,32.025,30]
tetratricontane-7(16),9,10,12,15,23(32),25,26,28,31-decaene.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.1040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2393(6)
_cell_length_b                   16.9510(9)
_cell_length_c                   17.1697(9)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.70
_cell_volume                     3209.9(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14008
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.2453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4152
_reflns_number_total             4633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051707zsi20050727_035739.cif
_cod_data_source_block           ljj1304m
_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      P2(1)/c
_cod_database_code               1506708