Fluorescent Modular Boron Systems Based on NNN- and ONO-Tridentate Ligands: Self-Assembly and Cell Imaging
Christoph Glotzbach; Ulrike Kauscher; Jens Voskuhl; N. Seda Kehr; Marc C. A. Stuart; Roland Fröhlich; Hans J. Galla; Bart Jan Ravoo; Kazuhiko Nagura; Shohei Saito; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein; Journal of Organic Chemistry 78 (2013) 4410–4418; doi:10.1021/jo4003745

data_4028210
_publ_section_title
;
 Fluorescent Modular Boron Systems Based on NNN- and ONO-Tridentate
 Ligands: Self-Assembly and Cell Imaging
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4410
_journal_page_last               4418
_journal_paper_doi               10.1021/jo4003745
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C25 H32 B N5, H2 O'
_chemical_formula_sum            'C25 H34 B N5 O'
_chemical_formula_weight         431.38
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   21.589(3)
_cell_length_b                   21.589(3)
_cell_length_c                   26.933(3)
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.6520
_cell_volume                     10871(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  VariMax
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+19.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                3781
_reflns_number_total             4238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4003745_si_001_4.cif
_cod_data_source_block           110308
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4028210