Highly selective two-photon chemosensors for fluoride derived from organic boranes.
Liu, Zhi-Qiang; Shi, Mei; Li, Fu-You; Fang, Qi; Chen, Zhang-Hai; Yi, Tao; Huang, Chun-Hui; Organic letters 7 (2005) 5481–5484; doi:10.1021/ol052323b

data_1506765
_publ_section_title
;
 Highly selective two-photon chemosensors for fluoride derived from
 organic boranes.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5481
_journal_page_last               5484
_journal_paper_doi               10.1021/ol052323b
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C54 H56 B2 S2, C7 H8'
_chemical_formula_sum            'C61 H64 B2 S2'
_chemical_formula_weight         882.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.23(3)
_cell_angle_beta                 100.18(3)
_cell_angle_gamma                93.56(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0399(16)
_cell_length_b                   14.829(3)
_cell_length_c                   22.669(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2549.9(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.2154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'BRUKER XSCANS(BRUKER,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2720
_refine_ls_R_factor_gt           0.1450
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.3007
_reflns_number_gt                3701
_reflns_number_total             8834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052323bsi20051023_063936.cif
_cod_data_source_block           f41019a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506765