Dihydrogen Activation by B(p-C6F4H)3and Phosphines
Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.; Organometallics 29 (2010) 3647–; doi:10.1021/om100563m

data_4066668
_publ_section_title
;
 Dihydrogen Activation by B(p-C6F4H)3and Phosphines
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3647
_journal_paper_doi               10.1021/om100563m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C39 H34 B F12 P'
_chemical_formula_weight         772.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0075(3)
_cell_length_b                   18.5730(5)
_cell_length_c                   16.6907(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3553.93(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34989
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0888P)^2^+4.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                7443
_reflns_number_total             9405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100563m_si_003.cif
_cod_data_source_block           tBu2(Ph2CH)PH][HB(C6F4H)3]
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4066668