Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer.
Korovina, Nadezhda V.; Das, Saptaparna; Nett, Zachary; Feng, Xintian; Joy, Jimmy; Haiges, Ralf; Krylov, Anna I.; Bradforth, Stephen E.; Thompson, Mark E.; Journal of the American Chemical Society 138 (2016) 617–627; doi:10.1021/jacs.5b10550

data_4129802
_publ_section_title
;
 Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              617
_journal_page_last               627
_journal_paper_doi               10.1021/jacs.5b10550
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C63 H50 O, C7 H8'
_chemical_formula_sum            'C70 H58 O'
_chemical_formula_weight         915.16
_chemical_name_common            BETX
_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
_cell_angle_alpha                82.2140(10)
_cell_angle_beta                 82.9820(10)
_cell_angle_gamma                78.2240(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3862(2)
_cell_length_b                   21.3855(3)
_cell_length_c                   21.4813(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.5954
_cell_measurement_theta_min      2.8030
_cell_volume                     5049.24(14)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            121790
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.119
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         17479
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1010P)^2^+4.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                14100
_reflns_number_total             17479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10550_si_003.cif
_cod_data_source_block           I
_cod_database_code               4129802
_shelx_res_checksum              55448
_shelx_hkl_checksum              89406