Complete charge separation provoked by full cation encapsulation in the radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene.
Wombacher, Tobias; Goddard, Richard; Lehmann, Christian W.; Schneider, Jörg J; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10874–10883; doi:10.1039/c8dt01285g

data_7046622
_publ_section_title
;
 Complete charge separation provoked by full cation encapsulation in the
 radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10874
_journal_page_last               10883
_journal_paper_doi               10.1039/c8dt01285g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C28 H40 K O10), 2(C4 H8 O), C30 H16'
_chemical_formula_sum            'C94 H112 K2 O22'
_chemical_formula_weight         1672.03
_chemical_name_systematic
;
(5,6:11,12-di-o-phenylenetetracene)-di(potassium-di(benzo-15-crown-5))
;
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_code                WOM-RUB/K/THF/100/120/20/
_audit_creation_date             2018-01-23
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                117.713(4)
_cell_angle_beta                 94.525(6)
_cell_angle_gamma                96.238(5)
_cell_formula_units_Z            1
_cell_length_a                   12.746(7)
_cell_length_b                   13.528(3)
_cell_length_c                   13.986(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.2134
_cell_measurement_theta_min      2.3474
_cell_volume                     2099.2(14)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS ImuS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         'Incoatec ImuS/Mo'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.478
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.97842
_exptl_absorpt_correction_T_min  0.92526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             890
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         17651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.9054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13585
_reflns_number_total             17651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01285g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046621--7046622.cif.'
_cod_original_cell_volume        2099.2(13)
_cod_database_code               7046622
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              64794