Photogenerated Quartet State Formation in a Compact Ring-Fused Perylene-Nitroxide.
Dyar, Scott M.; Margulies, Eric A.; Horwitz, Noah E.; Brown, Kristen E.; Krzyaniak, Matthew D.; Wasielewski, Michael R.; The journal of physical chemistry. B 119 (2015) 13560–13569; doi:10.1021/acs.jpcb.5b02378

data_1554031
_publ_section_title
;
 Photogenerated Quartet State Formation in a Compact Ring-Fused
 Perylene-Nitroxide.
;
_journal_issue                   43
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13560
_journal_page_last               13569
_journal_paper_doi               10.1021/acs.jpcb.5b02378
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 N O'
_chemical_formula_sum            'C26 H22 N O'
_chemical_formula_weight         364.44
_chemical_name_systematic        PerNO
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.372(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6367(7)
_cell_length_b                   27.4387(18)
_cell_length_c                   11.7856(7)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.89
_cell_measurement_theta_min      4.96
_cell_volume                     3746.6(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.841
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17996
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         4.097
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.7944.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_recrystallization_method
'Crystal grown by slow diffusion of pentane vapor into a chloroform solution.'
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.602
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1068P)^2^+7.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4253
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b02378_si_002.cif
_cod_data_source_block           perno_x
_cod_database_code               1554031
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C14(H14), C15(H15),
 C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C36(H36),
  C40(H40), C41(H41), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C52(H52a,
 H52b,H52c)
;
_shelx_res_checksum              81215
_shelx_hkl_checksum              33198
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method
'Mounted on glass capillary with Paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'