C-Shaped Diastereomers Containing Cofacial Thiophene-Substituted Quinoxaline Rings: Synthesis, Photophysical Properties, and X-ray Crystallography.
DeBlase, Catherine R.; Finke, Ryan T.; Porras, Jonathan A.; Tanski, Joseph M.; Nadeau, Jocelyn M.; The Journal of organic chemistry 79 (2014) 4312–4321; doi:10.1021/jo500053m

data_4029379
_publ_contact_author             'Jocelyn M. Nadeau'
_publ_section_title
;
 C-Shaped Diastereomers Containing Cofacial Thiophene-Substituted
 Quinoxaline Rings: Synthesis, Photophysical Properties, and X-ray
 Crystallography.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4312
_journal_page_last               4321
_journal_paper_doi               10.1021/jo500053m
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C32 H26 Br2 Cl4 N4 O4, C6 H14'
_chemical_formula_sum            'C38 H40 Br2 Cl4 N4 O4'
_chemical_formula_weight         918.36
_chemical_name_systematic
; 
 ? 
;
_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                 96.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7758(6)
_cell_length_b                   12.4749(6)
_cell_length_c                   24.7006(11)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.17
_cell_volume                     3909.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59292
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The unit cell contains four molecules of hexane
which has been treated as a diffuse contribution to the
overall scattering without specific atom postions by
SQUEEZE/PLATON.
;
_refine_diff_density_max         2.653
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0577
_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 w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                7180
_reflns_number_total             10958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500053m_si_002.cif
_cod_data_source_block           jn1393c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029379--4029381.cif.
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4029379