Deep-red fluorescence from isolated dimers: a highly bright excimer and imaging in vivo
Luo, Qing; Li, Lin; Ma, Huili; Lv, Chunyan; Jiang, Xueyan; Gu, Xinggui; An, Zhongfu; Zou, Bo; Zhang, Cheng; Zhang, Yujian; Chemical Science 11 (2020) 6020–6025; doi:10.1039/D0SC01873B

data_1558097
_publ_section_title
;
 Deep-red fluorescence from isolated dimers: a highly bright excimer and
 imaging in vivo
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              6020
_journal_page_last               6025
_journal_paper_doi               10.1039/D0SC01873B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C45 H31 N5 S'
_chemical_formula_sum            'C45 H31 N5 S'
_chemical_formula_weight         673.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-03 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.227(2)
_cell_angle_beta                 84.360(2)
_cell_angle_gamma                86.871(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8139(2)
_cell_length_b                   9.9797(2)
_cell_length_c                   21.6351(7)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      73.2520
_cell_measurement_theta_min      4.4780
_cell_volume                     1674.87(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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    -82.00 -12.00   0.50    0.50    --    0.00 -38.00  60.00  140
  2  \w    -78.00  13.00   0.50    0.50    --    0.00 -19.00-180.00  182
  3  \w    -14.00  56.00   0.50    0.50    --    0.00  72.00  30.00  140
  4  \w    -89.00 -39.00   0.50    0.50    --    0.00 -38.00 150.00  100
  5  \w     63.00  89.00   0.50    0.50    --    0.00  72.00  30.00   52
  6  \w   -110.00 -35.00   0.50    1.05    --  -98.80  72.00-120.00  150
  7  \w   -111.00 -11.00   0.50    1.05    --  -98.80  19.00   0.00  200
  8  \w   -109.00 -16.00   0.50    1.05    --  -98.80  72.00 120.00  186
  9  \w   -108.00 -55.00   0.50    1.05    --  -98.80  72.00 -90.00  106
 10  \w   -112.00 -10.00   0.50    1.05    --  -98.80  57.00 120.00  204
 11  \w   -112.00 -10.00   0.50    1.05    --  -98.80  72.00   0.00  204
 12  \w   -110.00 -20.00   0.50    1.05    --  -98.80  72.00  30.00  180
 13  \w   -109.00 -17.00   0.50    1.05    --  -98.80  19.00 -90.00  184
 14  \w    -63.00 -36.00   0.50    1.05    --  -98.80  72.00 150.00   54
 15  \w    -97.00 -72.00   0.50    1.05    --  -98.80  72.00 150.00   50
 16  \w   -104.00 -20.00   0.50    1.05    --  -98.80  72.00-150.00  168
 17  \w    -84.00 -57.00   0.50    1.05    --  -98.80  72.00 -30.00   54
 18  \w    -87.00 -60.00   0.50    1.05    --  -98.80  72.00  60.00   54
 19  \w   -112.00 -15.00   0.50    1.05    --  -98.80  72.00 -60.00  194
 20  \w    -94.00 -61.00   0.50    1.05    --  -98.80  72.00-180.00   66
 21  \w   -178.00 -15.00   0.50    1.05    --  -98.80   0.00 -30.00  326
;
_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      0.1714375000
_diffrn_orient_matrix_UB_12      -0.0498475000
_diffrn_orient_matrix_UB_13      -0.0347725000
_diffrn_orient_matrix_UB_21      0.0577488000
_diffrn_orient_matrix_UB_22      -0.0642191000
_diffrn_orient_matrix_UB_23      0.0612357000
_diffrn_orient_matrix_UB_31      -0.0813800000
_diffrn_orient_matrix_UB_32      -0.1316712000
_diffrn_orient_matrix_UB_33      -0.0130582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15169
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0613P)^2^+4.5960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5324
_reflns_number_total             5862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01873b2.cif
_cod_data_source_block           bbzta_tpa
_cod_depositor_comments
;Adding full bibliography for 1558097.cif.

 Adding full bibliography for 1558097.cif.
;
_cod_database_code               1558097
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.03
_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:
 C008(H008), C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F)
;
_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.870