Bent-to-planar Si-rhodamines: a distinct rehybridization lights up NIR-II fluorescence for tracking nitric oxide in the Alzheimer's disease brain.
Xu, Qingshuang; Zhang, Yutao; Zhu, Mingming; Yan, Chenxu; Mao, Wenle; Zhu, Wei-Hong; Guo, Zhiqian; Chemical science 14 (2023) 4091–4101; doi:10.1039/d3sc00193h

data_1568675
_publ_section_title
;
 Bent-to-planar Si-rhodamines: a distinct rehybridization lights up NIR-II
 fluorescence for tracking nitric oxide in the Alzheimer's disease brain.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4091
_journal_page_last               4101
_journal_paper_doi               10.1039/d3sc00193h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C30 H44 Cl3 N3 O Si'
_chemical_formula_weight         597.12
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.135(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8497(8)
_cell_length_b                   15.4899(12)
_cell_length_c                   20.3611(14)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.446
_cell_measurement_theta_min      4.814
_cell_volume                     3395.4(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.972
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26357
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0048(13)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+3.9719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00193h2.cif
_cod_data_source_block           mo_d8v19182_0m
_cod_depositor_comments
'Adding full bibliography for 1568674--1568676.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568675
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-4
_shelx_res_checksum              99363