Ring openings of lactone and ring contractions of lactide by frustrated Lewis pairs.
Kreitner, Christoph; Geier, Stephen J.; Stanlake, Louisa J. E.; Caputo, Christopher B.; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6771–6777; doi:10.1039/c1dt10449g

data_7016233
_publ_section_title
;
 Ring openings of lactone and ring contractions of lactide by
 frustrated Lewis pairs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6771
_journal_page_last               6777
_journal_paper_doi               10.1039/c1dt10449g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H35 B F15 O4 P'
_chemical_formula_weight         858.42
_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                90.192(8)
_cell_angle_beta                 102.530(8)
_cell_angle_gamma                94.474(7)
_cell_formula_units_Z            2
_cell_length_a                   10.026(2)
_cell_length_b                   12.823(3)
_cell_length_c                   14.762(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1846.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.2394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29856
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadads
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2735
_refine_ls_R_factor_gt           0.0812
_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^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                2662
_reflns_number_total             8407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10449g.txt
_cod_data_source_block           ls008_0m
_cod_original_cell_volume        1846.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016233