Stress response decay with aging visualized using a dual-channel logic-based fluorescent probe
Tian, Jingye; Shi, Donglei; Zhang, Yanhui; Li, Xiaokang; Xinming, Li; Teng, Hao; James, Tony D.; Li, Jian; Guo, Yuan; Chemical Science  (2021) –; doi:10.1039/D1SC04162B

data_1564668
_publ_section_title
;
 &#x000D; Stress response decay with aging visualized using a dual-channel
 logic-based fluorescent probe&#x000D;
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04162B
_journal_year                    2021
_chemical_formula_moiety         'C35 H30 N4 O3 S, O'
_chemical_formula_sum            'C35 H30 N4 O4 S'
_chemical_formula_weight         602.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.634(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.381(7)
_cell_length_b                   19.573(7)
_cell_length_c                   15.988(5)
_cell_measurement_reflns_used    592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.036
_cell_measurement_theta_min      2.530
_cell_volume                     6482(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_unetI/netI     0.2034
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.330
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0695 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.7698. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.2701
_refine_ls_R_factor_gt           0.0975
_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^)+(0.1600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.3382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1744
_reflns_number_total             5714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04162b2.cif
_cod_data_source_block           xb1928
_cod_database_code               1564668
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
4.a Rotating group:
 N3(H3A,H3B)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,
 H33B), C36(H36A,H36B), C43(H43A,H43B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C16(H16), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_shelx_res_checksum              68747
_shelx_hkl_checksum              29507
_olex2_submission_special_instructions 'No special instructions were received'