Redox-Active AIEgen-Derived Plasmonic and Fluorescent Core@Shell Nanoparticles for Multimodality Bioimaging.
He, Xuewen; Zhao, Zheng; Xiong, Ling-Hong; Gao, Peng Fei; Peng, Chen; Li, Rong Sheng; Xiong, Yu; Li, Zhi; Sung, Herman H.-Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Huang, Cheng Zhi; Ma, Nan; Tang, Ben Zhong; Journal of the American Chemical Society 140 (2018) 6904–6911; doi:10.1021/jacs.8b02350

data_4132198
_publ_section_title
;
 Redox-Active AIEgen-Derived Plasmonic and Fluorescent Core@Shell
 Nanoparticles for Multimodality Bioimaging.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6904
_journal_page_last               6911
_journal_paper_doi               10.1021/jacs.8b02350
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C36 H24 N2 O2'
_chemical_formula_sum            'C36 H24 N2 O2'
_chemical_formula_weight         516.57
_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     direct
_audit_creation_date             2017-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                75.573(4)
_cell_angle_beta                 86.417(4)
_cell_angle_gamma                89.725(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4540(5)
_cell_length_b                   10.1497(5)
_cell_length_c                   15.3519(8)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      4.4880
_cell_volume                     1423.77(13)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_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     33.00 120.00   1.00    5.00    --  106.99-125.00 150.00   87
  2  \w    -70.00  33.00   1.00    2.00    --  -40.57  57.00 -60.00  103
  3  \w    -95.00  -2.00   1.00    2.00    --  -40.57 125.00   0.00   93
  4  \w   -105.00 -20.00   1.00    2.00    --  -40.57 -57.00 150.00   85
  5  \w     43.00 137.00   1.00    5.00    --  106.99 -61.00 120.00   94
  6  \w     86.00 178.00   1.00    5.00    --  106.99  77.00 150.00   92
  7  \w     94.00 177.00   1.00    5.00    --  106.99 125.00  90.00   83
  8  \w     76.00 168.00   1.00    5.00    --  106.99  30.00-120.00   92
  9  \w    109.00 178.00   1.00    5.00    --  106.99 125.00-180.00   69
 10  \w     73.00 165.00   1.00    5.00    --  106.99  77.00 -90.00   92
 11  \w     61.00 109.00   1.00    5.00    --  106.99 -94.00-120.00   48
;
_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      0.0024410000
_diffrn_orient_matrix_UB_12      -0.1559829000
_diffrn_orient_matrix_UB_13      0.0350685000
_diffrn_orient_matrix_UB_21      -0.1305400000
_diffrn_orient_matrix_UB_22      -0.0121429000
_diffrn_orient_matrix_UB_23      -0.0528620000
_diffrn_orient_matrix_UB_31      0.0980535000
_diffrn_orient_matrix_UB_32      -0.0093761000
_diffrn_orient_matrix_UB_33      -0.0821922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7794
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.491
_diffrn_reflns_theta_min         4.498
_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    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93869
_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            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.033
_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     363
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0554P)^2^+0.2105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4325
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02350_si_002.cif
_cod_data_source_block           zz25cult
_cod_database_code               4132198
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.74
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
  C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              56041
_shelx_hkl_checksum              95130
_olex2_date_sample_data_collection 2017-04-12
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.808