Reaction-free mitochondrial membrane potential independent luminogens with aggregation-induced emission characteristics for live neuron imaging.
Park, Hojeong; Niu, Guangle; Wong, Alex Y. H.; Yu, Eric Y.; Kwok, Ryan T. K.; Tang, Ben Zhong; Chemical communications (Cambridge, England) 61 (2025) 3536–3539; doi:10.1039/d4cc06022a

data_7134203
_publ_section_title
;
 Reaction-free mitochondrial membrane potential independent luminogens
 with aggregation-induced emission characteristics for live neuron
 imaging.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3536
_journal_page_last               3539
_journal_paper_doi               10.1039/d4cc06022a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'F6 P, C44 H64 N3 O'
_chemical_formula_sum            'C44 H64 F6 N3 O P'
_chemical_formula_weight         795.982
_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_Int_Tables_number      14
_audit_creation_date             2021-08-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.838(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6738(14)
_cell_length_b                   29.966(6)
_cell_length_c                   17.400(3)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      63.44
_cell_measurement_theta_min      2.96
_cell_volume                     4480.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.02
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.9770
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2619
_diffrn_reflns_av_unetI/netI     0.3804
_diffrn_reflns_Laue_measured_fraction_full 0.9770
_diffrn_reflns_Laue_measured_fraction_max 0.9770
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47705
_diffrn_reflns_point_group_measured_fraction_full 0.9770
_diffrn_reflns_point_group_measured_fraction_max 0.9770
_diffrn_reflns_theta_full        66.5798
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1710.790
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.8306
_refine_diff_density_min         -0.5008
_refine_diff_density_rms         0.1199
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             14.9420
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    135
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      0.9716
_refine_ls_R_factor_all          0.2519
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          413.0229
_refine_ls_shift/su_mean         9.4670
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3559
_refine_ls_wR_factor_ref         0.4858
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2410
_reflns_number_total             7739
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc06022a2.cif
_cod_data_source_block           ngl02-sad
_cod_depositor_comments          'Adding full bibliography for 7134203.cif.'
_cod_original_cell_volume        4480.5(13)
_cod_database_code               7134203
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35A-C34 = C35-C34 = C36A-C35A = C36-C35 = C37-C36 = C37A-C36A = C38A-C37A =
 C38-C37 = C39-C38 = C39A-C38A = C40A-C39A = C40-C39 = C41A-C40A = C41-C40 =
 C42-C41 = C42A-C41A = C43A-C42A = C43-C42 = C44A-C43A = C44-C43
 1.5 with sigma of 0.01
 C34-C36A
 2.5 with sigma of 0.02
 C35A-C37A
 2.5 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 C37A-C39A
 2.5 with sigma of 0.02
 C38A-C40A
 2.5 with sigma of 0.02
 C39A-C41A
 2.5 with sigma of 0.02
 C40A-C42A
 2.5 with sigma of 0.02
 C41A-C43A
 2.5 with sigma of 0.02
 C42A-C44A
 2.5 with sigma of 0.02
 C34-C36
 2.5 with sigma of 0.02
 C35-C37
 2.5 with sigma of 0.02
 C36-C38
 2.5 with sigma of 0.02
 C37-C39
 2.5 with sigma of 0.02
 C38-C40
 2.5 with sigma of 0.02
 C39-C41
 2.5 with sigma of 0.02
 C40-C42
 2.5 with sigma of 0.02
 C41-C43
 2.5 with sigma of 0.02
 C42-C44
 2.5 with sigma of 0.02
 H42c_$4-H2a_$5
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A
\\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C37A)
\\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H34c)=Sof(H34d)=Sof(C35A)=Sof(H35c)=Sof(H35d)=Sof(C36A)=Sof(H36c)=
 Sof(H36d)=Sof(C37A)=Sof(H37c)=Sof(H37d)=Sof(C38A)=Sof(H38c)=Sof(H38d)=
 Sof(C39A)=Sof(H39c)=Sof(H39d)=Sof(C40A)=Sof(H40c)=Sof(H40d)=Sof(C41A)=
 Sof(H41c)=Sof(H41d)=Sof(C42A)=Sof(H42c)=Sof(H42d)=Sof(C43A)=Sof(H43c)=
 Sof(H43d)=Sof(C44A)=Sof(H44d)=Sof(H44e)=Sof(H44f)=1-FVAR(1)
 Sof(H34a)=Sof(H34b)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(C36)=Sof(H36a)=Sof(H36b)=
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(C38)=Sof(H38a)=Sof(H38b)=Sof(C39)=Sof(H39a)=
 Sof(H39b)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(C42)=
 Sof(H42a)=Sof(H42b)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(C44)=Sof(H44a)=Sof(H44b)=
 Sof(H44c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C16(H16a,H16b), C15(H15a,H15b), C14(H14a,H14b), C13(H13a,
 H13b), C12(H12a,H12b), C11(H11a,H11b), C33(H33a,H33b), C34(H34a,H34b),
 C34(H34c,H34d), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
  C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,
 H43b), C2(H2a,H2b), C4(H4a,H4b), C35A(H35c,H35d), C36A(H36c,H36d), C37A(H37c,
 H37d), C38A(H38c,H38d), C39A(H39c,H39d), C40A(H40c,H40d), C41A(H41c,H41d),
 C42A(H42c,H42d), C43A(H43c,H43d)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C24(H24), C32(H32), C31(H31), C10(H10), C6(H6), C7(H7),
 C26(H26), C27(H27), C30(H30), C29(H29)
5.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C44(H44a,H44b,H44c), C1(H1a,H1b,H1c), C3(H3a,H3b,H3c),
 C44A(H44d,H44e,H44f)
;
_olex2_submission_special_instructions 'No special instructions were received'