A highly substituted pyrazinophane generated from a quinoidal system via a cascade reaction.
Anderson, Christopher L.; Liang, Jiatao; Teat, Simon J.; Garzón-Ruiz, Andrés; Nenon, David P.; Navarro, Amparo; Liu, Yi; Chemical communications (Cambridge, England) 56 (2020) 4472–4475; doi:10.1039/d0cc00916d

data_7126181
_publ_section_title
;
 A highly substituted pyrazinophane generated from a quinoidal system via
 a cascade reaction.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4472
_journal_page_last               4475
_journal_paper_doi               10.1039/d0cc00916d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C44 H28 N4 S8'
_chemical_formula_weight         869.18
_chemical_name_common            'AQM pyrazinophane 5'
_chemical_name_systematic        'AQM Dimer 5'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                67.616(4)
_cell_angle_beta                 88.901(4)
_cell_angle_gamma                64.349(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5457
_cell_measurement_theta_min      2.3755
_cell_volume                     2044.0(2)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 3'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0488
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_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            13020
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.602
_diffrn_reflns_theta_max         25.602
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'Advanced Light Source Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.598
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.792
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+5.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4428
_reflns_number_total             5856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00916d2.cif
_cod_data_source_block           153B4_a
_cod_depositor_comments
'Adding full bibliography for 7126181--7126182.cif.'
_cod_database_code               7126181
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              75903