Fine Modulation of the Higher-Order Excitonic States toward More Efficient Conversion from Upper-Level Triplet to Singlet.
Xu, Yuwei; Wang, Cong; Zhou, Xuehong; Zhou, Jiadong; Guo, Xiaomin; Liang, Xiaoming; Hu, Dehua; Li, Feng; Ma, Dongge; Ma, Yuguang; The journal of physical chemistry letters  (2019) 6878–6884; doi:10.1021/acs.jpclett.9b02751

data_8000286
_publ_section_title
;
 Fine Modulation of the Higher-Order Excitonic States toward More
 Efficient Conversion from Upper-Level Triplet to Singlet.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6878
_journal_page_last               6884
_journal_paper_doi               10.1021/acs.jpclett.9b02751
_journal_year                    2019
_chemical_formula_moiety         'C50 H32 N2 O'
_chemical_formula_sum            'C50 H32 N2 O'
_chemical_formula_weight         676.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.265(2)
_cell_angle_beta                 101.881(2)
_cell_angle_gamma                94.046(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5474(3)
_cell_length_b                   13.5232(4)
_cell_length_c                   13.8528(4)
_cell_measurement_reflns_used    8140
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      73.0070
_cell_measurement_theta_min      3.2900
_cell_volume                     1731.81(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     62.00  88.00   0.50    0.50    --    0.00  72.00 150.00   52
  2  \w    -51.00  -4.00   0.50    0.50    --    0.00 -72.00 120.00   94
  3  \w     42.00  70.00   0.50    0.50    --    0.00  19.00   0.00   56
  4  \w    -12.00  44.00   0.50    0.50    --    0.00  72.00 150.00  112
  5  \w    -11.00  75.00   0.50    0.50    --    0.00  72.00  60.00  172
  6  \w    -14.00  40.00   0.50    0.50    --    0.00  19.00   0.00  108
  7  \w    -79.00 -13.00   0.50    1.05    --  -98.80  19.00   0.00  132
  8  \w    -68.00 -36.00   0.50    1.05    --  -98.80  72.00-180.00   64
  9  \w    -67.00 -36.00   0.50    1.05    --  -98.80  72.00  60.00   62
 10  \w   -111.00 -85.00   0.50    1.05    --  -98.80  72.00  60.00   52
 11  \w   -113.00 -78.00   0.50    1.05    --  -98.80  72.00 120.00   70
 12  \w    -65.00 -16.00   0.50    1.05    --  -98.80  72.00 120.00   98
 13  \w   -112.00 -31.00   0.50    1.05    --  -98.80  72.00 -90.00  162
 14  \w   -112.00 -14.00   0.50    1.05    --  -98.80  19.00 -90.00  196
 15  \w   -111.00 -48.00   0.50    1.05    --  -98.80  72.00-150.00  126
 16  \w   -100.00 -17.00   0.50    1.05    --  -98.80  57.00  30.00  166
 17  \w    -44.00 -19.00   0.50    1.05    --  -98.80  72.00-150.00   50
 18  \w    -84.00 -12.00   0.50    1.05    --  -98.80  19.00 150.00  144
 19  \w   -113.00 -87.00   0.50    1.05    --  -98.80  72.00-180.00   52
 20  \w   -106.00 -63.00   0.50    1.05    --  -98.80  72.00 -60.00   86
 21  \w   -100.00 -59.00   0.50    1.05    --  -98.80  72.00 150.00   82
 22  \w   -113.00 -51.00   0.50    1.05    --  -98.80  72.00 -30.00  124
 23  \w   -110.00 -21.00   0.50    1.05    --  -98.80  72.00  30.00  178
 24  \w   -181.00  -9.00   0.50    1.05    --  -98.80   0.00 -30.00  344
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1150819000
_diffrn_orient_matrix_UB_12      -0.0383101000
_diffrn_orient_matrix_UB_13      -0.0541567000
_diffrn_orient_matrix_UB_21      0.0201395000
_diffrn_orient_matrix_UB_22      -0.0849287000
_diffrn_orient_matrix_UB_23      0.0657622000
_diffrn_orient_matrix_UB_31      -0.1174333000
_diffrn_orient_matrix_UB_32      -0.0676377000
_diffrn_orient_matrix_UB_33      -0.0766027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16592
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.707
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0599P)^2^+0.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02751_si_003.cif
_cod_data_source_block           PAIDO
_cod_database_code               8000286
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C01C, C00M
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C00X, C011
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(H01B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O0AA)=1-
 FVAR(1)
 Sof(H015)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C0AA(H0AA,H0AB), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C01E(H01E), C01D(H01D), C01A(H01A), C00X(H00X), C011(H011),
 C00O(H00O), C010(H010), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014), C015(H015), C016(H016), C019(H019), C01B(H01B)
;
_shelx_res_checksum              76654
_shelx_hkl_checksum              68533
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.676