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_1564667
_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         'C36 H30 N4 O3 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H31 Cl N4 O3 S'
_chemical_formula_weight         641.16
_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   geom
_audit_creation_date             2018-03-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.58(3)
_cell_length_b                   12.432(11)
_cell_length_c                   16.118(15)
_cell_measurement_reflns_used    1278
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.078
_cell_measurement_theta_min      2.193
_cell_volume                     6508(10)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1635
_diffrn_reflns_av_unetI/netI     0.3961
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14140
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.495
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1544 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.7495. The \l/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2680
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.2427
_refine_ls_R_factor_gt           0.0994
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2262
_reflns_number_total             5725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04162b2.cif
_cod_data_source_block           xb1235_0m
_cod_original_formula_sum        'C36.50 H31 Cl N4 O3 S'
_cod_database_code               1564667
_shelx_shelxl_version_number     2014/7
_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. Restrained distances
 Cl1-C45 = C45-Cl2
 1.7 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C45(0.5) H45A(0.5) H45B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C28(H28A,H28B), C32(H32A,H32B), C34(H34A,H34B), C38(H38A,
 H38B), C41(H41A,H41B), C45(H45A,H45B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C25(H25), C27(H27), C29(H29), C30(H30), C33(H33),
 C35(H35), C36(H36), C39(H39), C42(H42)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C44(H44A,H44B,H44C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              95601
_shelx_hkl_checksum              17520
_olex2_submission_special_instructions 'No special instructions were received'