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_8000285
_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         'C54 H34 N2 O'
_chemical_formula_sum            'C54 H34 N2 O'
_chemical_formula_weight         726.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.762(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3490(9)
_cell_length_b                   5.8099(2)
_cell_length_c                   31.5108(13)
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      72.8790
_cell_measurement_theta_min      3.0450
_cell_volume                     3678.3(3)
_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      99.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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    -12.00  86.00   0.50    2.50    --    0.00  72.00   0.00  196
  2  \w    -25.00  11.00   0.50    2.50    --    0.00 -72.00  90.00   72
  3  \w    -80.00 -41.00   0.50    2.50    --    0.00 -72.00  90.00   78
  4  \w      1.00  26.00   0.50   10.00    --    5.00  72.00 120.00   50
  5  \w     48.00  93.00   0.50   10.00    --    5.00  72.00 120.00   90
  6  \w    -99.00 -73.00   0.50   10.00    --  -98.80  72.00  60.00   52
  7  \w    -74.00 -48.00   0.50   10.00    --  -98.80  72.00-120.00   52
  8  \w   -104.00  -9.00   0.50   10.00    --  -98.80  19.00-120.00  190
  9  \w   -112.00 -21.00   0.50   10.00    --  -98.80  38.00 -30.00  182
 10  \w    -43.00 -17.00   0.50   10.00    --  -98.80  57.00-180.00   52
 11  \w   -109.00 -55.00   0.50   10.00    --  -98.80  72.00  90.00  108
 12  \w    -94.00 -44.00   0.50   10.00    --  -98.80  57.00-180.00  100
 13  \w   -113.00 -16.00   0.50   10.00    --  -98.80  72.00   0.00  194
 14  \w   -103.00 -15.00   0.50   10.00    --  -98.80  19.00 -30.00  176
;
_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      -0.0093452000
_diffrn_orient_matrix_UB_12      0.0153946000
_diffrn_orient_matrix_UB_13      -0.0506008000
_diffrn_orient_matrix_UB_21      -0.0760154000
_diffrn_orient_matrix_UB_22      -0.0084715000
_diffrn_orient_matrix_UB_23      -0.0115334000
_diffrn_orient_matrix_UB_31      -0.0017814000
_diffrn_orient_matrix_UB_32      0.2647666000
_diffrn_orient_matrix_UB_33      0.0026330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15374
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28206
_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    1.312
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5167
_reflns_number_total             6474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02751_si_002.cif
_cod_data_source_block           PABP
_cod_database_code               8000285
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
;
_shelx_res_checksum              48260
_shelx_hkl_checksum              80793
_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 2.158
_oxdiff_exptl_absorpt_empirical_full_min 0.540