An ultralong room-temperature phosphorescent material based on the combination of small singlet-triplet splitting energy and H-aggregation.
Zhang, Liang; Li, Meng; Gao, Qing-Yu; Chen, Chuan-Feng; Chemical communications (Cambridge, England) 56 (2020) 4296–4299; doi:10.1039/c9cc09636a

data_7126184
_publ_section_title
;
 An ultralong room-temperature phosphorescent material based on the
 combination of small singlet-triplet splitting energy and H-aggregation.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4296
_journal_page_last               4299
_journal_paper_doi               10.1039/c9cc09636a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C38 H23 N3 O2'
_chemical_formula_sum            'C38 H23 N3 O2'
_chemical_formula_weight         553.59
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.82204(12)
_cell_length_b                   15.82204(12)
_cell_length_c                   44.7484(4)
_cell_measurement_reflns_used    16047
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0580
_cell_measurement_theta_min      2.9400
_cell_volume                     11202.18(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_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     46.00 100.00   0.50    0.79    --   47.20-134.00 151.00  108
  2  \w   -106.00 -26.00   0.50    3.15    --  -99.00  68.00 -18.00  160
  3  \w     92.00 169.00   0.50    3.15    --  103.25  52.00 166.00  154
  4  \w     76.00 113.00   0.50    0.79    --   47.20 134.00-142.00   74
  5  \w     73.00 106.00   0.50    0.79    --   47.20  52.00 166.00   66
  6  \w    144.00 169.00   0.50    3.15    --  103.25  45.00-120.00   50
  7  \w     54.00  84.00   0.50    3.15    --  103.25 -94.00-150.00   60
  8  \w     94.00 164.00   0.50    3.15    --  103.25  45.00 -60.00  140
  9  \w    115.00 163.00   0.50    3.15    --  103.25  30.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048085000
_diffrn_orient_matrix_UB_12      -0.0060294000
_diffrn_orient_matrix_UB_13      -0.0343224000
_diffrn_orient_matrix_UB_21      -0.0618126000
_diffrn_orient_matrix_UB_22      0.0748944000
_diffrn_orient_matrix_UB_23      -0.0027043000
_diffrn_orient_matrix_UB_31      0.0751738000
_diffrn_orient_matrix_UB_32      0.0618032000
_diffrn_orient_matrix_UB_33      -0.0000855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            37665
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.588
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (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    1.313
_exptl_crystal_description       cube
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 5439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         19098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0658P)^2^+3.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.762
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                15578
_reflns_number_total             19098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09636a2.cif
_cod_data_source_block           tx1172
_cod_depositor_comments
'Adding full bibliography for 7126183--7126184.cif.'
_cod_original_cell_volume        11202.2(2)
_cod_database_code               7126184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 99.39
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C2A(H2A),
 C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C26A(H26A), C31A(H31A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B), C16B(H16B),
  C17B(H17B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C26B(H26B),
 C31B(H31B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B),
 C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C8C(H8C), C9C(H9C), C10C(H10C),
 C11C(H11C), C14C(H14C), C15C(H15C), C16C(H16C), C17C(H17C), C20C(H20C),
 C21C(H21C), C22C(H22C), C23C(H23C), C26C(H26C), C31C(H31C), C34C(H34C),
 C35C(H35C), C36C(H36C), C37C(H37C), C38C(H38C)
;
_shelx_res_checksum              70373
_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 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.499