Quinoxaline-Based Cyclo(oligophenylenes).
Marin, Lidia; Kudrjasova, Julija; Verstappen, Pieter; Penxten, Huguette; Robeyns, Koen; Lutsen, Laurence; Vanderzande, Dirk J. M.; Maes, Wouter; The Journal of organic chemistry 80 (2015) 2425–2430; doi:10.1021/jo502771a

data_4030568
_publ_section_title
;
 Quinoxaline-Based Cyclo(oligophenylenes).
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2425
_journal_page_last               2430
_journal_paper_doi               10.1021/jo502771a
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C60 H36 N6, 3(C H Cl3)'
_chemical_formula_sum            'C63 H39 Cl9 N6'
_chemical_formula_weight         1199.05
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.424(7)
_cell_angle_beta                 70.125(10)
_cell_angle_gamma                62.429(12)
_cell_formula_units_Z            2
_cell_length_a                   13.7108(19)
_cell_length_b                   13.7888(13)
_cell_length_c                   17.7891(15)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5783
_cell_measurement_theta_min      2.9529
_cell_volume                     2759.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'100 images, \D\F 2.0\% '
'100 images, \D\F 2.0\% (2nd orientation)'
;
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40034
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0778P)^2^+3.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                7634
_reflns_number_total             9622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502771a_si_002.cif
_cod_data_source_block           lm424
_cod_depositor_comments
'Adding full bibliography for 4030567--4030568.cif.'
_cod_original_cell_volume        2759.5(5)
_cod_database_code               4030568