Ethene/alkyne exchange reaction at an intramolecular frustrated Lewis pair
Christina Eller; Kathrin Bussmann; Gerald Kehr; Birgit Wibbeling; Constantin G. Daniliuc; Gerhard Erker; Chem.Commun. 50 (2014) 1980–; doi:10.1039/c3cc47769j

data_7111942
_publ_section_title
;
 Ethene/alkyne exchange reaction at an intramolecular frustrated Lewis
 pair
;
_journal_name_full               Chem.Commun.
_journal_page_first              1980
_journal_paper_doi               10.1039/c3cc47769j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42 H33 B F10 S'
_chemical_formula_weight         770.55
_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                102.447(1)
_cell_angle_beta                 109.041(1)
_cell_angle_gamma                102.988(1)
_cell_formula_units_Z            2
_cell_length_a                   11.6658(1)
_cell_length_b                   12.1737(1)
_cell_length_c                   15.0272(1)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     1866.56(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23865
_diffrn_reflns_theta_full        67.53
_diffrn_reflns_theta_max         67.53
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0563P)^2^+1.3929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                4491
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47769j.txt
_cod_data_source_block           erk7250
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111942