A pH-activated fluorescence probe via transformation of azo and hydrazone forms for lysosomal pH imaging
Zhao, Xiaolei; Yan, Chenxu; Qiu, Wanshan; Yu, Tao; Wang, Wujin; Zhu, Weihong; Chemical Communications  (2022) –; doi:10.1039/D2CC03999K

data_7130589
_publ_section_title
;
 A pH-activated fluorescence probe via transformation of azo and hydrazone
 forms for lysosomal pH imaging
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03999K
_journal_year                    2022
_chemical_formula_moiety         'C18 H18 Cl3 N5 O4 S'
_chemical_formula_sum            'C18 H18 Cl3 N5 O4 S'
_chemical_formula_weight         506.78
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.176(3)
_cell_angle_beta                 77.012(3)
_cell_angle_gamma                75.686(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0328(6)
_cell_length_b                   10.5896(10)
_cell_length_c                   14.2584(10)
_cell_measurement_reflns_used    3013
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.294
_cell_measurement_theta_min      2.654
_cell_volume                     1133.87(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8449
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.319
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   'not measured'
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0767P)^2^+1.8520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2995
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03999k2.cif
_cod_data_source_block           20210120zxl0sb0z_0m
_cod_database_code               7130589
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              1674
_shelx_hkl_checksum              73016