Facile synthesis of AIEgens with wide color tunability for cellular imaging and therapy
Xu, Wenhan; Lee, Michelle M. S.; Zhang, Zhihan; Sung, Herman H-Y.; Williams, Ian Duncan; Kwok, Ryan T. K.; Lam, Jacky Wing Yip; Wang, Dong; Tang, Ben Zhong; Chemical Science  (2019) –; doi:10.1039/C8SC05805A

data_1550643
_publ_section_title
;
 Facile synthesis of AIEgens with wide color tunability for cellular
 imaging and therapy
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05805A
_journal_year                    2019
_chemical_formula_moiety         'C23 H17 N O S'
_chemical_formula_sum            'C23 H17 N O S'
_chemical_formula_weight         355.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-22 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4721(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.92637(17)
_cell_length_b                   6.63771(5)
_cell_length_c                   13.28322(11)
_cell_measurement_reflns_used    6632
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4890
_cell_measurement_theta_min      4.2290
_cell_volume                     1745.71(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     40.00 115.00   1.00    5.00    --  110.57-111.00 120.00   75
  2  \w    -67.00  36.00   1.00    2.00    --  -40.57  37.00   0.00  103
  3  \w     47.00 170.00   1.00    5.00    --  110.57 -15.00  30.00  123
  4  \w    -95.00  -2.00   1.00    2.00    --  -40.57 125.00  60.00   93
  5  \w   -106.00 -15.00   1.00    2.00    --  -40.57 -37.00-180.00   91
  6  \w    104.00 174.00   1.00    5.00    --  110.57  30.00-120.00   70
  7  \w     48.00 124.00   1.00    5.00    --  110.57 -45.00 -60.00   76
  8  \w     41.00 127.00   1.00    5.00    --  110.57 -45.00-150.00   86
  9  \w     39.00 106.00   1.00    5.00    --  110.57-111.00 -90.00   67
 10  \w     26.00 108.00   1.00    5.00    --  110.57 -94.00 -30.00   82
 11  \w     42.00 134.00   1.00    5.00    --  110.57 -61.00  90.00   92
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0755927000
_diffrn_orient_matrix_UB_12      -0.0503396000
_diffrn_orient_matrix_UB_13      0.0015983000
_diffrn_orient_matrix_UB_21      0.0183941000
_diffrn_orient_matrix_UB_22      0.2124956000
_diffrn_orient_matrix_UB_23      0.0409123000
_diffrn_orient_matrix_UB_31      0.0014069000
_diffrn_orient_matrix_UB_32      -0.0789131000
_diffrn_orient_matrix_UB_33      0.1092506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8579
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_min         4.466
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0708P)^2^+0.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3043
_reflns_number_total             3114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05805a2.cif
_cod_data_source_block           dw17cult
_cod_database_code               1550643
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C40 H38 Cl2 N O'
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.545
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_shelx_res_checksum              34309
_olex2_date_sample_data_collection 2017-09-21
_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 2.342
_oxdiff_exptl_absorpt_empirical_full_min 0.337