Dual-targeted fluorescent probe for tracking polarity and phase transition processes during lipophagy.
Liu, Yang; Gong, Xiao-Ting; Wang, Kang-Nan; He, Simeng; Wang, Yumeng; Lin, Qiaowen; Liu, Zhiqiang; Yu, Xiaoqiang; Liu, Bin; Materials horizons 11 (2024) 3287–3297; doi:10.1039/d4mh00190g

data_1571797
_publ_section_title
;
 Dual-targeted fluorescent probe for tracking polarity and phase
 transition processes during lipophagy.
;
_journal_issue                   14
_journal_name_full               'Materials horizons'
_journal_page_first              3287
_journal_page_last               3297
_journal_paper_doi               10.1039/d4mh00190g
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C30 H24 N O2 S, C2 H6 O, I'
_chemical_formula_sum            'C32 H30 I N O3 S'
_chemical_formula_weight         635.53
_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     dual
_audit_creation_date             2024-05-13
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.189(9)
_cell_angle_beta                 78.325(9)
_cell_angle_gamma                74.102(10)
_cell_formula_units_Z            2
_cell_length_a                   9.431(3)
_cell_length_b                   11.607(3)
_cell_length_c                   13.247(4)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.523
_cell_measurement_theta_min      3.407
_cell_volume                     1365.7(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.627
_diffrn_reflns_theta_max         66.627
_diffrn_reflns_theta_min         3.407
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.200
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0553P)^2^+0.4166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4606
_reflns_number_total             4780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00190g10.cif
_cod_data_source_block           cu_230301e_0m
_cod_depositor_comments          'Adding full bibliography for 1571797.cif.'
_cod_original_cell_volume        1365.7(6)
_cod_database_code               1571797
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.496
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C7 \\sim O1 \\sim C23 \\sim O3: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
I1 \\sim I1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B), C7(H7A,H7B), C29(H29A,H29B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C16(H16), C20(H20), C26(H26), C32(H32), C17(H17),
 C9(H9), C19(H19), C5(H5), C11(H11), C3(H3), C25(H25), C13(H13)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              82480
_shelx_hkl_checksum              23105
_olex2_submission_special_instructions 'No special instructions were received'