Complexation of Nitrous Oxide by Frustrated Lewis Pairs
Edwin Otten; Rebecca C. Neu; Douglas W. Stephan; Journal of the American Chemical Society 131 (2009) 9918–9919; doi:10.1021/ja904377v

data_4104731
_publ_section_title
;
 Complexation of Nitrous Oxide by Frustrated Lewis Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9918
_journal_page_last               9919
_journal_paper_doi               10.1021/ja904377v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C30 H32 B F10 N2 O P'
_chemical_formula_weight         668.36
_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                70.621(4)
_cell_angle_beta                 76.818(4)
_cell_angle_gamma                65.912(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3832(8)
_cell_length_b                   11.9066(9)
_cell_length_c                   14.5601(12)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1541.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60932
_diffrn_reflns_theta_full        37.83
_diffrn_reflns_theta_max         37.83
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7555
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         16452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0590P)^2^+0.2143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                12630
_reflns_number_total             16452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904377v_si_002_2.cif
_cod_data_source_block           tu3PN2OB(C6F5)2Ph
_cod_database_code               4104731