Al/P-Based Frustrated Lewis Pairs: Limitations of Their Synthesis by Hydroalumination and Formation of Dialkylaluminum Hydride Adducts
Uhl, Werner; Appelt, Christian; Backs, Jana; Westenberg, Hauke; Wollschläger, Agnes; Tannert, Jens; Organometallics 33 (2014) 1212–; doi:10.1021/om4012246

data_4082652
_publ_section_title
;
 Al/P-Based Frustrated Lewis Pairs: Limitations of Their Synthesis by
 Hydroalumination and Formation of Dialkylaluminum Hydride Adducts
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1212
_journal_paper_doi               10.1021/om4012246
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C30 H41 Al2 P'
_chemical_formula_weight         486.56
_chemical_name_systematic
; 
 ? 
;
_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                73.340(4)
_cell_angle_beta                 86.441(4)
_cell_angle_gamma                75.193(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5503(13)
_cell_length_b                   10.2243(14)
_cell_length_c                   16.075(2)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.56
_cell_volume                     1453.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'VEnture Mo multilayer optic'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17809
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0761
_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^)+(0.0720P)^2^+1.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                4937
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compound3.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4082652