One-step synthesis of cyclic compounds towards easy room-temperature phosphorescence and deep blue thermally activated delayed fluorescence.
Hu, Yingyuan; Wang, Zhenfeng; Jiang, Xiaofang; Cai, Xinyi; Su, Shi-Jian; Huang, Fei; Cao, Yong; Chemical communications (Cambridge, England) 54 (2018) 7850–7853; doi:10.1039/c8cc03833c

data_7121856
_publ_section_title
;
 One-step synthesis of cyclic compounds towards easy room-temperature
 phosphorescence and deep blue thermally activated delayed fluorescence.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7850
_journal_page_last               7853
_journal_paper_doi               10.1039/c8cc03833c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C38 H30 N2 O6 S2'
_chemical_formula_sum            'C38 H30 N2 O6 S2'
_chemical_formula_weight         674.76
_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     direct
_audit_creation_date             2017-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2018-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.243(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5501(6)
_cell_length_b                   4.9755(2)
_cell_length_c                   23.1851(10)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2530
_cell_measurement_theta_min      4.6620
_cell_volume                     1538.19(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -40.00   8.00   0.50    0.50    --    0.00 -38.00-120.00   96
  2  \w    -49.00  11.00   0.50    0.50    --    0.00 -57.00-180.00  120
  3  \w    -47.00 -21.00   0.50    0.59    --  -98.80  38.00 -90.00   52
  4  \w    -69.00 -12.00   0.50    0.59    --  -98.80  57.00 150.00  114
  5  \w     -1.00  38.00   0.50    0.59    --    5.00  72.00  30.00   78
  6  \w     65.00  90.00   0.50    0.59    --    5.00  72.00  30.00   50
  7  \w   -114.00 -50.00   0.50    0.59    --  -98.80  72.00 -90.00  128
  8  \w   -112.00  -9.00   0.50    0.59    --  -98.80  19.00   0.00  206
  9  \w   -108.00 -16.00   0.50    0.59    --  -98.80  19.00 -90.00  184
 10  \w   -113.00 -32.00   0.50    0.59    --  -98.80  72.00   0.00  162
 11  \w   -109.00 -80.00   0.50    0.59    --  -98.80  72.00 -30.00   58
 12  \w   -110.00 -85.00   0.50    0.59    --  -98.80  38.00 -90.00   50
;
_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      0.0973035000
_diffrn_orient_matrix_UB_12      -0.0067048000
_diffrn_orient_matrix_UB_13      0.0458532000
_diffrn_orient_matrix_UB_21      0.0619688000
_diffrn_orient_matrix_UB_22      -0.0126703000
_diffrn_orient_matrix_UB_23      -0.0495684000
_diffrn_orient_matrix_UB_31      0.0046883000
_diffrn_orient_matrix_UB_32      0.3094501000
_diffrn_orient_matrix_UB_33      -0.0010903000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5881
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0720P)^2^+0.4530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2477
_reflns_number_total             2706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03833c3.cif
_cod_data_source_block           hyy-och3-1
_cod_depositor_comments
'Adding full bibliography for 7121855--7121856.cif.'
_cod_database_code               7121856
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C4AA(H4AA), C(H), C3(H3), C8AA(H8AA), C9AA(H9AA), C0BA(H0BA), C2BA(H2BA),
 C3BA(H3BA), C4BA(H4BA), C8BA(H8BA), C1(H1), C0AA(H0AA)
2.b Idealised Me refined as rotating group:
 C5AA(H5AA,H5AB,H5AC)
;
_shelx_res_checksum              54872
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.675