Converting the molecular luminescence to ultralong room-temperature phosphorescence via excited states modulation on sulfone-containing heteroaromatics
Ma, Zetong; Yang, Zhiqiang; Mu, Lan; Deng, Lisong; Chen, Liangjian; Wang, Bohan; Qiao, Xianfeng; Hu, Dehua; Yang, Bing; Ma, Dongge; Peng, Junbiao; Ma, Yuguang; Chemical Science  (2021) –; doi:10.1039/D1SC04118E

data_1565014
_publ_section_title
;
 Converting the molecular luminescence to ultralong room-temperature
 phosphorescence via excited states modulation on sulfone-containing
 heteroaromatics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04118E
_journal_year                    2021
_chemical_formula_moiety         'C33 H30 N2 O4 S2'
_chemical_formula_sum            'C33 H30 N2 O4 S2'
_chemical_formula_weight         582.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.524(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3326(6)
_cell_length_b                   13.6010(4)
_cell_length_c                   16.1847(3)
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.7700
_cell_measurement_theta_min      3.6180
_cell_volume                     6005.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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    -88.00 -46.00   0.50    5.00    --    0.00 -19.00-120.00   84
  2  \w    -14.00  44.00   0.50    5.00    --    0.00  37.00-120.00  116
  3  \w    -43.00  13.00   0.50    5.00    --    0.00 -72.00  30.00  112
  4  \w    -87.00 -62.00   0.50    5.00    --    0.00 -72.00  30.00   50
  5  \w     61.00  89.00   0.50    5.00    --    0.00  37.00-120.00   56
  6  \w   -112.00  -9.00   0.50   20.00    --  -98.80  19.00-180.00  206
  7  \w    -65.00 -17.00   0.50   20.00    --  -98.80  72.00-120.00   96
  8  \w    -96.00 -21.00   0.50   20.00    --  -98.80  72.00 -90.00  150
  9  \w   -101.00 -71.00   0.50   20.00    --  -98.80  72.00-120.00   60
 10  \w    -98.00 -67.00   0.50   20.00    --  -98.80  72.00 120.00   62
 11  \w   -112.00 -18.00   0.50   20.00    --  -98.80  72.00-180.00  188
 12  \w    -99.00 -64.00   0.50   20.00    --  -98.80  72.00-150.00   70
 13  \w   -112.00 -39.00   0.50   20.00    --  -98.80  72.00  60.00  146
 14  \w   -157.00 -35.00   0.50   20.00    --  -98.80   0.00  60.00  244
;
_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      0.0288003000
_diffrn_orient_matrix_UB_12      -0.0956099000
_diffrn_orient_matrix_UB_13      -0.0123073000
_diffrn_orient_matrix_UB_21      0.0473467000
_diffrn_orient_matrix_UB_22      0.0600444000
_diffrn_orient_matrix_UB_23      -0.0069811000
_diffrn_orient_matrix_UB_31      0.0107880000
_diffrn_orient_matrix_UB_32      -0.0081341000
_diffrn_orient_matrix_UB_33      0.0943973000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15257
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.052
_diffrn_reflns_theta_max         67.052
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (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    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0461P)^2^+10.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4242
_reflns_number_total             5294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04118e8.cif
_cod_data_source_block           bcn
_cod_database_code               1565014
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.34
_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:
 C00A(H00A), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,
 H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R)
;
_shelx_res_checksum              68836
_shelx_hkl_checksum              11349
_shelx_fab_checksum              62636
_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.242