An Acidity Scale for Phosphorus-Containing Compounds Including Metal Hydrides and Dihydrogen Complexes in THF: Toward the Unification of Acidity Scales
Kamaluddin Abdur-Rashid; Tina P. Fong; Bronwyn Greaves; Dmitry G. Gusev; Justin G. Hinman; Shaun E. Landau; Alan J. Lough; Robert H. Morris; Journal of the American Chemical Society 122 (2000) 9155–9171; doi:10.1021/ja994428d

data_4116163
_publ_section_title
;
 An Acidity Scale for Phosphorus-Containing Compounds Including Metal
 Hydrides and Dihydrogen Complexes in THF: Toward the Unification of
 Acidity Scales
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9155
_journal_page_last               9171
_journal_paper_doi               10.1021/ja994428d
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C39 H67 B P5 Re'
_chemical_formula_weight         887.79
_chemical_name_systematic
; 

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;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   26.6894(4)
_cell_length_b                   16.0571(3)
_cell_length_c                   9.95280(10)
_cell_measurement_temperature    150(1)
_cell_volume                     4265.32(11)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Server Software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4497
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  0.3971
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN, (Otwinoski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00174(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+6.6690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3620
_reflns_number_total             4497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994428d.cif
_cod_data_source_block           k98107a
_cod_original_formula_sum        'C39 H2 H65 B P5 Re'
_cod_database_code               4116163