Persistent organic room temperature phosphorescence: what is the role of molecular dimers?
Wang, Yunsheng; Yang, Jie; Tian, Yu; Fang, Manman; Liao, Qiuyan; Wang, Liwei; Hu, Wenping; Tang, Ben Zhong; Li, Zhen; Chemical Science 11 (2020) 833–838; doi:10.1039/C9SC04632A

data_1556085
_publ_section_title
;
 Persistent organic room temperature phosphorescence: what is the role of
 molecular dimers?
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              833
_journal_page_last               838
_journal_paper_doi               10.1039/C9SC04632A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 N O4 S'
_chemical_formula_sum            'C22 H17 N O4 S'
_chemical_formula_weight         391.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-11-02 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6807(2)
_cell_length_b                   19.9408(7)
_cell_length_c                   14.2683(4)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0010
_cell_measurement_theta_min      6.2070
_cell_volume                     1900.80(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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    -86.00 -15.00   1.00    2.50    --  -41.12 -57.00  30.00   71
  2  \w      2.00  42.00   1.00    2.50    --   41.12 -99.00 120.00   40
  3  \w     47.00  85.00   1.00    2.50    --   41.12-125.00  90.00   38
  4  \w    135.00 173.00   1.00    9.98    --  105.32  45.00 -30.00   38
  5  \w     53.00  96.00   1.00    9.98    --  105.32-125.00  60.00   43
  6  \w    135.00 178.00   1.00    9.98    --  105.32 124.00  75.00   43
  7  \w     95.00 178.00   1.00    9.98    --  105.32 125.00 -90.00   83
  8  \w     97.00 178.00   1.00    9.98    --  105.32 125.00 -30.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1865912000
_diffrn_orient_matrix_UB_12      0.0409908000
_diffrn_orient_matrix_UB_13      0.0272480000
_diffrn_orient_matrix_UB_21      -0.1345573000
_diffrn_orient_matrix_UB_22      -0.0605645000
_diffrn_orient_matrix_UB_23      -0.0233723000
_diffrn_orient_matrix_UB_31      0.0187116000
_diffrn_orient_matrix_UB_32      -0.0248970000
_diffrn_orient_matrix_UB_33      0.1017308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4351
_diffrn_reflns_theta_full        67.02
_diffrn_reflns_theta_max         67.02
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.4142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                1554
_reflns_number_total             1741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc04632a3.cif
_cod_data_source_block           exp_61-2cooch3-no-ohua-zhenzhuang
_cod_depositor_comments
;Adding full bibliography for 1556084--1556085.cif.

 Adding full bibliography for 1556084--1556085.cif.
;
_cod_database_code               1556085
_chemical_oxdiff_formula         'C H O N S'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2019-01-07
_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.700