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_4123271
_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_moiety         'C49 H55 N2 O Si'
_chemical_formula_sum            'C49 H55 N2 O Si'
_chemical_formula_weight         716.04
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.597(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8238(5)
_cell_length_b                   9.89673(15)
_cell_length_c                   24.1698(6)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      56.6880
_cell_measurement_theta_min      5.7140
_cell_volume                     4598.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.9855
_diffrn_measured_fraction_theta_max 0.9667
_diffrn_measurement_details
;
  1 omega  -89.00  -35.00   1.0000   49.2300
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 54

  2 omega    6.00   32.00   1.0000  196.9400
omega____ theta____ kappa____ phi______ frames
    -       72.2053  -99.0000  -60.0000 26

  3 omega   53.00  103.00   1.0000  196.9400
omega____ theta____ kappa____ phi______ frames
    -       72.2053  -99.0000  -60.0000 50

  4 omega    6.00  100.00   1.0000  196.9400
omega____ theta____ kappa____ phi______ frames
    -       72.2053  -57.0000  150.0000 94

  5 omega   14.00   90.00   1.0000  196.9400
omega____ theta____ kappa____ phi______ frames
    -       72.2053  -38.0000  -60.0000 76

  6 omega   52.00  141.00   1.0000  196.9400
omega____ theta____ kappa____ phi______ frames
    -       72.2053   57.0000  -60.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0384461000
_diffrn_orient_matrix_UB_12      0.0698245000
_diffrn_orient_matrix_UB_13      0.0353652000
_diffrn_orient_matrix_UB_21      0.0697086000
_diffrn_orient_matrix_UB_22      0.0203888000
_diffrn_orient_matrix_UB_23      0.0533605000
_diffrn_orient_matrix_UB_31      0.0090689000
_diffrn_orient_matrix_UB_32      0.1376052000
_diffrn_orient_matrix_UB_33      -0.0258849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        56.65
_diffrn_reflns_theta_max         56.65
_diffrn_reflns_theta_min         5.29
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63943
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1540
_exptl_crystal_recrystallization_method 'crystallized from DCM/Acetone'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.0276
_exptl_crystal_size_min          0.0173
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                4669
_reflns_number_total             5947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510958k_si_001.cif
_cod_data_source_block           ec03
_cod_depositor_comments
'Adding full bibliography for 4123270--4123271.cif.'
_cod_original_cell_volume        4598.72(18)
_cod_database_code               4123271
_chemical_oxdiff_formula         'C12 H10 N2'
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.03