The odd–even effect of alkyl chain in organic room temperature phosphorescence luminogens and the corresponding in vivo imaging
Yang, Jie; Gao, Heqi; Wang, Yunsheng; Yu, Yun; Gong, Yanbin; Fang, Manman; Ding, Dan; Hu, Wenping; Tang, Ben Zhong; Li, Zhen; Materials Chemistry Frontiers 3 (2019) 1391–; doi:10.1039/C9QM00108E

data_1554646
_publ_section_title
;
 The odd--even effect of alkyl chain in organic room temperature
 phosphorescence luminogens and the corresponding in vivo imaging
;
_journal_issue                   7
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1391
_journal_paper_doi               10.1039/C9QM00108E
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C15 H15 N O2 S'
_chemical_formula_sum            'C15 H15 N O2 S'
_chemical_formula_weight         273.34
_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     iterative
_audit_creation_date             2016-10-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-11-15 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.128(8)
_cell_angle_beta                 97.408(8)
_cell_angle_gamma                103.752(8)
_cell_formula_units_Z            2
_cell_length_a                   7.7584(7)
_cell_length_b                   9.0839(8)
_cell_length_c                   10.0043(9)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.9330
_cell_measurement_theta_min      4.7960
_cell_volume                     630.40(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega -122.00   -1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5605  -19.0000 -180.0000 121

  2 omega  -49.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5605   37.0000    0.0000 82

  3 omega  -49.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5605   37.0000 -180.0000 82

  4 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5605 -125.0000   90.0000 75

  5 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5605 -125.0000   30.0000 75

  6 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5605 -125.0000 -180.0000 75

  7 omega   94.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  125.0000  120.0000 84

  8 omega   35.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759 -125.0000 -150.0000 86

  9 omega   39.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -45.0000 -120.0000 52

 10 omega   43.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000    0.0000 47

 11 omega   25.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -94.0000   60.0000 66

 12 omega   64.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000 -120.0000 26

 13 omega   45.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -94.0000 -120.0000 64

 14 omega   83.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   30.0000  -60.0000 95

 15 omega   31.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000  120.0000 59

 16 omega   30.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000 -180.0000 38

 17 omega  121.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   61.0000 -180.0000 37

 18 omega  141.00  173.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  125.0000  -60.0000 32

 19 omega  111.00  173.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  125.0000 -120.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1855105000
_diffrn_orient_matrix_UB_12      -0.0261492000
_diffrn_orient_matrix_UB_13      -0.0199576000
_diffrn_orient_matrix_UB_21      0.0658183000
_diffrn_orient_matrix_UB_22      0.0571532000
_diffrn_orient_matrix_UB_23      0.1658194000
_diffrn_orient_matrix_UB_31      -0.0726686000
_diffrn_orient_matrix_UB_32      -0.1772873000
_diffrn_orient_matrix_UB_33      -0.0096309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4603
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.055
_diffrn_reflns_theta_min         4.802
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1732
_reflns_number_total             2249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00108e2.cif
_cod_data_source_block           whu-3
_cod_original_cell_volume        630.39(10)
_cod_database_code               1554646
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C H O N S'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C17(H17), C19(H19), C23(H23), C25(H25), C28(H28)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_shelx_res_checksum              50619
_shelx_hkl_checksum              47239
_olex2_submission_special_instructions 'No special instructions were received'