Excellent Semiconductors Based on Tetracenotetracene and Pentacenopentacene: From Stable Closed-Shell to Singlet Open-Shell.
Jousselin-Oba, Tanguy; Mamada, Masashi; Marrot, Jérôme; Maignan, Antoine; Adachi, Chihaya; Yassar, Abderrahim; Frigoli, Michel; Journal of the American Chemical Society 141 (2019) 9373–9381; doi:10.1021/jacs.9b03488

data_4128706
_publ_section_title
;
 Excellent Semiconductors Based on Tetracenotetracene and
 Pentacenopentacene: From Stable Closed-Shell to Singlet Open-Shell.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9373
_journal_page_last               9381
_journal_paper_doi               10.1021/jacs.9b03488
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C64 H64 Si2'
_chemical_formula_weight         889.33
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.246(6)
_cell_angle_beta                 98.944(6)
_cell_angle_gamma                103.627(6)
_cell_formula_units_Z            1
_cell_length_a                   8.3171(9)
_cell_length_b                   8.7877(11)
_cell_length_c                   17.784(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.32
_cell_volume                     1246.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42608
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_min         2.321
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.6540
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0751P)^2^+0.9678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5856
_reflns_number_total             7250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03488_si_002.cif
_cod_data_source_block           BT
_cod_database_code               4128706
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_shelx_res_checksum              2254
_shelx_hkl_checksum              72912