Novel oxacalix[2]arene[2]triazines with thermally activated delayed fluorescence and aggregation-induced emission properties.
Wang, Yin-Feng; Lu, Hai-Yan; Shen, Yi-Fan; Li, Meng; Chen, Chuan-Feng; Chemical communications (Cambridge, England) 55 (2019) 9559–9562; doi:10.1039/c9cc04995a

data_7125391
_publ_section_title
;
 Novel oxacalix[2]arene[2]triazines with thermally activated delayed
 fluorescence and aggregation-induced emission properties.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9559
_journal_page_last               9562
_journal_paper_doi               10.1039/c9cc04995a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C80 H48 N8 O4'
_chemical_formula_sum            'C80 H48 N8 O4'
_chemical_formula_weight         1185.26
_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
_audit_creation_date             2019-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-12 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9786(4)
_cell_length_b                   9.0590(2)
_cell_length_c                   57.2212(11)
_cell_measurement_reflns_used    18786
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.6740
_cell_measurement_theta_min      3.0500
_cell_volume                     7743.5(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.939
_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    -60.00  28.00   0.25    1.00    --  -47.20  19.00 -90.00  352
  2  \w     15.00  71.00   0.25    1.00    --   47.20 -88.00-150.00  224
  3  \w     32.00  69.50   0.25    4.00    --  103.25 -88.00-150.00  150
  4  \w     81.00 115.00   0.25    4.00    --  103.25 -30.00 -30.00  136
  5  \w    106.00 145.00   0.25    4.00    --  103.25  30.00-120.00  156
  6  \w     92.00 168.00   0.25    4.00    --  103.25  45.00 -60.00  304
  7  \w     91.00 165.00   0.25    4.00    --  103.25  45.00 -90.00  296
  8  \w     83.00 151.00   0.25    4.00    --  103.25  88.00 -34.00  272
  9  \w     28.00  73.00   0.25    4.00    --  103.25 -30.00 -30.00  180
 10  \w     38.00 109.00   0.25    4.00    --  103.25 -94.00 -30.00  284
 11  \w    -15.00  11.00   0.25    1.00    --   47.20 -88.00-150.00  104
 12  \w    -75.00  10.00   0.25    1.00    --  -47.20  88.00 -34.00  340
 13  \w   -101.00 -76.00   0.25    4.00    --  -99.00  88.00 -34.00  100
 14  \w   -167.00 -86.00   0.25    4.00    --  -99.00 -45.00-120.00  324
 15  \w   -120.00 -76.00   0.25    1.00    --  -47.20-125.00-150.00  176
 16  \w   -100.00 -73.00   0.25    4.00    --  -99.00-125.00 -60.00  108
 17  \w   -120.00 -72.00   0.25    1.00    --  -47.20-125.00   0.00  192
 18  \w   -137.00-110.00   0.25    4.00    --  -99.00-125.00 -60.00  108
 19  \w   -155.00-129.00   0.25    4.00    --  -99.00 -88.00-150.00  104
;
_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      -0.0374455000
_diffrn_orient_matrix_UB_12      -0.0073019000
_diffrn_orient_matrix_UB_13      0.0243493000
_diffrn_orient_matrix_UB_21      -0.0398126000
_diffrn_orient_matrix_UB_22      -0.1534198000
_diffrn_orient_matrix_UB_23      -0.0059363000
_diffrn_orient_matrix_UB_31      0.0874603000
_diffrn_orient_matrix_UB_32      -0.0729050000
_diffrn_orient_matrix_UB_33      0.0100529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            52610
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.626
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69174
_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    1.017
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1031P)^2^+10.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11977
_reflns_number_total             15105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04995a2.cif
_cod_data_source_block           tx402a_sq
_cod_database_code               7125391
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 98.25
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39),
 C41(H41), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53), C55(H55),
  C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C66(H66), C67(H67),
 C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C77(H77), C78(H78),
  C79(H79), C80(H80)
;
_shelx_res_checksum              74549
_shelx_fab_checksum              94693
_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.605