An Acidic pH Independent Piperazine-TPE AIEgen as a Unique Bioprobe for Lysosome Tracing
Cai, Yuanjing; Gui, Chen; Samedov, Kerim; Su, Huifang; Gu, Xinggui; Li, Shiwu; Luo, Wenwen; Sung, Herman H-Y.; Lam, Jacky Wing Yip; Kwok, Ryan T. K.; Williams, Ian Duncan; Qin, Anjun; Tang, Ben Zhong; Chem. Sci.  (2017) –; doi:10.1039/C7SC03515B

data_1547232
_publ_section_title
;
 An Acidic pH Independent Piperazine-TPE AIEgen as a Unique Bioprobe for
 Lysosome Tracing
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03515B
_journal_year                    2017
_chemical_formula_moiety         'C36 H40 N4'
_chemical_formula_sum            'C36 H40 N4'
_chemical_formula_weight         528.72
_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
_audit_creation_date             2015-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-06-11 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.391(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1123(13)
_cell_length_b                   20.5840(16)
_cell_length_c                   11.2600(9)
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.0840
_cell_measurement_theta_min      3.6950
_cell_volume                     2998.4(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -20.00   58.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -99.0000   30.0000 78

  2 omega  -61.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -77.0000  -90.0000 105

  3 omega  -12.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   77.0000  150.0000 107
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0409376000
_diffrn_orient_matrix_UB_12      0.0164005000
_diffrn_orient_matrix_UB_13      0.0370248000
_diffrn_orient_matrix_UB_21      0.0064072000
_diffrn_orient_matrix_UB_22      -0.0269364000
_diffrn_orient_matrix_UB_23      0.0398235000
_diffrn_orient_matrix_UB_31      0.0358793000
_diffrn_orient_matrix_UB_32      -0.0138958000
_diffrn_orient_matrix_UB_33      -0.0334842000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17830
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.272
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60929
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0679
_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=exp[0.6000(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             5841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc03515b2.cif
_cod_data_source_block           cai16molt
_cod_database_code               1547232
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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:
 C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C42(H42A,
 H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              99626
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-05
_olex2_submission_special_instructions 'No special instructions were received'