Ring-Opening of Cyclopropanes by Frustrated Lewis Pairs
Jason Morton; Meghan Dureen; Douglas Stephan; Chem.Commun. 46 (2010) 8947–; doi:10.1039/c0cc02862b

data_7105701
_publ_section_title
;
 Ring-Opening of Cyclopropanes by Frustrated Lewis Pairs
;
_journal_name_full               Chem.Commun.
_journal_page_first              8947
_journal_paper_doi               10.1039/c0cc02862b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42.5 H40 B Cl3 F15 P'
_chemical_formula_weight         983.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5216(6)
_cell_length_b                   21.1148(6)
_cell_length_c                   21.3064(7)
_cell_measurement_temperature    150(2)
_cell_volume                     8782.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73253
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0878P)^2^+10.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                6767
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02862B.TXT
_cod_data_source_block           jgmm3_0m
_cod_original_sg_symbol_H-M      PBca
_cod_original_formula_sum        'C42.50 H40 B Cl3 F15 P'
_cod_database_code               7105701