Red-emissive antibody-AIEgen conjugate for turn-on and wash-free imaging of specific cancer cell
Shi, Xiujuan; Yu, Chris Y. Y.; Su, Huifang; Kwok, Ryan T. K.; Jiang, Meijuan; He, Zikai; Lam, Jacky Wing Yip; Tang, Ben Zhong; Chem. Sci.  (2017) –; doi:10.1039/C7SC01054K

data_1546785
_publ_section_title
;
 Red-emissive antibody-AIEgen conjugate for turn-on and wash-free imaging
 of specific cancer cell
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01054K
_journal_year                    2017
_chemical_formula_moiety
'2(I), C27 H30 N4, 2.2(C2 H6 O S), 0.3(C3 H8 O)'
_chemical_formula_sum            'C32.3 H45.6 I2 N4 O2.5 S2.2'
_chemical_formula_weight         854.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                86.942(3)
_cell_angle_beta                 76.463(3)
_cell_angle_gamma                83.026(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8533(3)
_cell_length_b                   14.3215(4)
_cell_length_c                   20.7096(8)
_cell_measurement_reflns_used    15792
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2070
_cell_measurement_theta_min      4.3860
_cell_volume                     3677.6(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -71.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000 -120.0000 107

  2 omega  -70.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000    0.0000 104

  3 omega  -69.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000  150.0000 100

  4 omega   50.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 41

  5 omega   90.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   60.0000 88

  6 omega   80.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -30.0000 98

  7 omega   37.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 78

  8 omega   38.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 40

  9 omega   26.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000    0.0000 82

 10 omega   37.00  134.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  120.0000 97

 11 omega   33.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 57

 12 omega   33.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 55

 13 omega   28.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   60.0000 80
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0115056000
_diffrn_orient_matrix_UB_12      -0.0270149000
_diffrn_orient_matrix_UB_13      0.0712041000
_diffrn_orient_matrix_UB_21      -0.1062084000
_diffrn_orient_matrix_UB_22      0.0617250000
_diffrn_orient_matrix_UB_23      0.0280763000
_diffrn_orient_matrix_UB_31      -0.0630850000
_diffrn_orient_matrix_UB_32      -0.0849261000
_diffrn_orient_matrix_UB_33      0.0002809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20764
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         4.593
_diffrn_source                   '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    14.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50211
_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.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12463
_reflns_number_total             12827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc01054k2.cif
_cod_data_source_block           yu6cult
_cod_original_formula_sum        'C32.30 H45.60 I2 N4 O2.50 S2.20'
_cod_database_code               1546785
_chemical_oxdiff_formula         'I2 ph4 N4'
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Restrained distances
 C12S-C13S = C12S-C11S
 1.52 with sigma of 0.02
 S5A-O5
 1.5 with sigma of 0.02
 S5-O5 = S5A-O5
 1.5 with sigma of 0.02
 C9S-C10S
 2.6 with sigma of 0.03
 C10S-O5
 2.45 with sigma of 0.03
 C9S-O5
 2.45 with sigma of 0.03
 C12S-C11S \\sim C12S-C13S
 with sigma of 0.02
 S5A-C10S \\sim S5A-C9S
 with sigma of 0.02
3. Others
 Fixed Sof: S2(0.9) S2A(0.1) S3(0.65) S3A(0.35) O3(0.65) O3A(0.35) S4(0.5)
 S4A(0.5) O4(0.5) O4A(0.5) S5(0.25) S5A(0.15) O5(0.25) O5A(0.15) C9S(0.4)
 C10S(0.4) O10(0.6) C11S(0.6) C12S(0.6) C13S(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C12A(H12C,
 H12D), C13A(H13C,H13D), C15A(H15C,H15D), C16A(H16C,H16D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C22(H22), C23(H23), C25(H25),
 C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C2A(H2A), C4A(H4A), C5A(H5A),
  C7A(H7A), C8A(H8A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A),
 C28A(H28A), C29A(H29A), C31A(H31A), C32A(H32A)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C33A(H33D,H33E,H33F), C1S(H1SA,H1SB,H1SC),
 C2S(H2SA,H2SB,H2SC)
;
_shelx_res_checksum              78507
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-17
_olex2_submission_special_instructions 'No special instructions were received'