Two-color emissive probes for click reactions
Marcel Wirtz; Andreas Gruter; Philipp Rebmann; Tobias Dier; Dietrich A. Volmer; Volker Huch; Gregor Jung; Chem.Commun. 50 (2014) 12694–; doi:10.1039/C4cc05288A

data_7115785
_publ_section_title
;
 Two-color emissive probes for click reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              12694
_journal_paper_doi               10.1039/C4cc05288A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C16 H19 B F2 N2 Si'
_chemical_formula_sum            'C16 H19 B F2 N2 Si'
_chemical_formula_weight         316.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                88.475(3)
_cell_angle_beta                 76.337(4)
_cell_angle_gamma                72.777(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0599(4)
_cell_length_b                   9.2121(7)
_cell_length_c                   13.9179(7)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.32
_cell_volume                     839.20(9)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19906
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2010'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.2049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2631
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05288a3.cif
_cod_data_source_block           sh3481
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115785