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_1556084
_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_absolute_configuration ad
_chemical_formula_moiety         'C22 H17 N O6 S'
_chemical_formula_sum            'C22 H17 N O6 S'
_chemical_formula_weight         423.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-09-14 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                   5.761
_cell_length_b                   15.96450(10)
_cell_length_c                   20.7087(2)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0360
_cell_measurement_theta_min      4.2450
_cell_volume                     1904.61(2)
_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    'ShelXT (Sheldrick, 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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -49.00  19.00   1.00    8.29    --  -41.12  37.00 -90.00   68
  2  \w   -114.00  -4.00   1.00    8.29    --  -41.12 -19.00  90.00  110
  3  \w    -98.00 -40.00   1.00    8.29    --  -41.12 -37.00  30.00   58
  4  \w     23.00  80.00   1.00    8.29    --   41.12-125.00   0.00   57
  5  \w     91.00 120.00   1.00    8.29    --   41.12-174.00-120.00   29
  6  \w     55.00 115.00   1.00   33.16    --  105.32-125.00  90.00   60
  7  \w     91.00 133.00   1.00   33.16    --  105.32  30.00-150.00   42
  8  \w    102.00 136.00   1.00   33.16    --  105.32 125.00-120.00   34
  9  \w     37.00 109.00   1.00   33.16    --  105.32 -94.00-180.00   72
 10  \w     94.00 173.00   1.00   33.16    --  105.32 125.00-150.00   79
 11  \w     79.00 178.00   1.00   33.16    --  105.32  45.00 -60.00   99
 12  \w    148.00 178.00   1.00   33.16    --  105.32  30.00-150.00   30
 13  \w     47.00 110.00   1.00   33.16    --  105.32-125.00-180.00   63
 14  \w     32.00 105.00   1.00   33.16    --  105.32 -94.00 -60.00   73
 15  \w    140.00 174.00   1.00   33.16    --  105.32 125.00   0.00   34
 16  \w     65.00 132.00   1.00   33.16    --  105.32 -30.00 120.00   67
 17  \w     32.00 133.00   1.00   33.16    --  105.32 -30.00 -90.00  101
;
_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      0.1532025000
_diffrn_orient_matrix_UB_12      0.0671633000
_diffrn_orient_matrix_UB_13      0.0322082000
_diffrn_orient_matrix_UB_21      -0.0329076000
_diffrn_orient_matrix_UB_22      -0.0433369000
_diffrn_orient_matrix_UB_23      0.0658444000
_diffrn_orient_matrix_UB_31      0.2166678000
_diffrn_orient_matrix_UB_32      -0.0540631000
_diffrn_orient_matrix_UB_33      -0.0127700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12830
_diffrn_reflns_theta_full        73.23
_diffrn_reflns_theta_max         73.23
_diffrn_reflns_theta_min         3.50
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93520
_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    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.330(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3658
_reflns_number_total             3820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc04632a3.cif
_cod_data_source_block           exp_55
_cod_depositor_comments
;Adding full bibliography for 1556084--1556085.cif.

 Adding full bibliography for 1556084--1556085.cif.
;
_cod_database_code               1556084
_reflns_odcompleteness_completeness 99.90
_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:
 C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F)
;
_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 1.084
_oxdiff_exptl_absorpt_empirical_full_min 0.903