Phosphine catalyzed reduction of CO2 with boranes
Tongen Wang; Douglas W. Stephan; Chem.Commun. 50 (2014) 7007–; doi:10.1039/C4CC02103G

data_7114580
_publ_section_title
;
 Phosphine catalyzed reduction of CO2 with boranes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7007
_journal_paper_doi               10.1039/C4CC02103G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C31 H38 B O3 P'
_chemical_formula_weight         500.39
_space_group_IT_number           2
_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                69.226(4)
_cell_angle_beta                 68.012(4)
_cell_angle_gamma                80.563(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0787(7)
_cell_length_b                   11.8207(9)
_cell_length_c                   12.1674(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1380.57(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23342
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9381
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5136
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02103g2.cif
_cod_data_source_block           tw021_0m
_cod_original_cell_volume        1380.57(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114580