Acyl-caged rhodamines: photo-controlled and self-calibrated generation of acetyl radicals for neural function recovery in early AD mice.
Luo, Xiao; Zhang, Zhonghui; Wang, Jie; Wang, Xueli; Zhang, Yani; Chen, Jinquan; Ge, Guangbo; Yang, Wen; Qian, Xuhong; Tian, Yang; Yang, Youjun; Chemical science 14 (2023) 11689–11698; doi:10.1039/d3sc03035k

data_1569874
_publ_section_title
;
 Acyl-caged rhodamines: photo-controlled and self-calibrated generation of
 acetyl radicals for neural function recovery in early AD mice.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11689
_journal_page_last               11698
_journal_paper_doi               10.1039/d3sc03035k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C32 H40 N2 O2'
_chemical_formula_weight         484.66
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-08-23 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                84.885(2)
_cell_angle_beta                 74.870(2)
_cell_angle_gamma                72.103(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.3081(7)
_cell_length_c                   12.0889(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      54.968
_cell_measurement_theta_min      4.676
_cell_volume                     1356.34(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33642
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.998
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_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       prismatic
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5311
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0638P)^2^+0.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4608
_reflns_number_total             5311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03035k2.cif
_cod_data_source_block           mo_d8v191184_0m
_cod_depositor_comments
'Adding full bibliography for 1569874--1569875.cif.'
_cod_database_code               1569874
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              84752