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_4030567
_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         'C80 H40 F8 N8, 3(C H Cl3)'
_chemical_formula_sum            'C83 H43 Cl9 F8 N8'
_chemical_formula_weight         1623.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.829(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.293(3)
_cell_length_b                   10.8085(10)
_cell_length_c                   36.754(7)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.8873
_cell_measurement_theta_min      2.8848
_cell_volume                     7409(2)
_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_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;  
'MERCURY (Macrae et al., 2008), 
Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '92 images, \D\F 1.5\% '
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9539
_diffrn_reflns_theta_full        15.92
_diffrn_reflns_theta_max         15.92
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74207
_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_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0893
_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^)+(0.1294P)^2^+59.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                2263
_reflns_number_total             3437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502771a_si_003.cif
_cod_data_source_block           lm435_di_f1
_cod_depositor_comments
'Adding full bibliography for 4030567--4030568.cif.'
_cod_original_cell_volume        7409.2(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030567