Silicon functionalization expands the repertoire of Si-rhodamine fluorescent probes
Miller, Stephen; Rao, Desaboini Nageswara; Ji, Xincai; Chemical Science  (2022) –; doi:10.1039/D2SC01821G

data_1566888
_publ_section_title
;
 Silicon functionalization expands the repertoire of Si-rhodamine
 fluorescent probes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01821G
_journal_year                    2022
_chemical_formula_sum            'C28 H31 Cl N2 O2 Si'
_chemical_formula_weight         491.09
_chemical_name_systematic
(5s,10s)-5-(3-Chloropropyl)-3,7-bis(dimethylamino)-5-methyl-3'H,5H-spiro[dibenzo[b,e]siline-10,1'-isobenzofuran]-3'-one
_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     'intrinsic phasing'
_atom_sites_solution_secondary   'Fourier difference maps'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                74.549(2)
_cell_angle_beta                 88.400(2)
_cell_angle_gamma                68.207(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2938(5)
_cell_length_b                   10.0055(7)
_cell_length_c                   17.6368(11)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.65
_cell_volume                     1305.72(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-III photon 200'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49921
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1:1 ethyl acetate/dichloromethane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             5289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01821g2.cif
_cod_data_source_block           UMD2365j_a
_cod_original_cell_volume        1305.73(15)
_cod_database_code               1566888
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2014/6
_shelx_res_checksum              74810