Pentacene Appended to a TEMPO Stable Free Radical: The Effect of Magnetic Exchange Coupling on Photoexcited Pentacene.
Chernick, Erin T.; Casillas, Rubén; Zirzlmeier, Johannes; Gardner, Daniel M.; Gruber, Marco; Kropp, Henning; Meyer, Karsten; Wasielewski, Michael R.; Guldi, Dirk M.; Tykwinski, Rik R.; Journal of the American Chemical Society 137 (2015) 857–863; doi:10.1021/ja510958k

data_4123270
_publ_section_title
;
 Pentacene Appended to a TEMPO Stable Free Radical: The Effect of Magnetic
 Exchange Coupling on Photoexcited Pentacene.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              857
_journal_page_last               863
_journal_paper_doi               10.1021/ja510958k
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C40 H38 O Si'
_chemical_formula_weight         562.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1956(6)
_cell_length_b                   9.3276(4)
_cell_length_c                   20.0103(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3209.2(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.782
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.782
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7398
_diffrn_reflns_point_group_measured_fraction_full 0.782
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.922
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1200
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0840P)^2^+1.8313P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3601
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja510958k_si_002.cif
_cod_data_source_block           mag01
_cod_depositor_comments
'Adding full bibliography for 4123270--4123271.cif.'
_cod_database_code               4123270
_shelxl_version_number           2013-2
_shelx_res_checksum              34372
_shelx_hkl_checksum              4355