C≡C Triple Bond Activation by Heterocyclic Aluminum Phosphinides
Westenberg, Hauke; Slootweg, J. Chris; Hepp, Alexander; Kösters, Jutta; Roters, Steffi; Ehlers, Andreas W.; Lammertsma, Koop; Uhl, Werner; Organometallics 29 (2010) 1323–; doi:10.1021/om901051p

data_4067629
_publ_section_title
;
 C\\tb C Triple Bond Activation by Heterocyclic Aluminum Phosphinides
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1323
_journal_paper_doi               10.1021/om901051p
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C46 H73 Al P2'
_chemical_formula_weight         714.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.956(3)
_cell_length_b                   20.415(4)
_cell_length_c                   17.439(4)
_cell_measurement_reflns_used    75032
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.865
_cell_volume                     4602.0(18)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'imaging plate detector system'
_diffrn_measurement_method       'omega scans'
_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    0.0612
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         12415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                7920
_reflns_number_total             12415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901051p_si_001.cif
_cod_data_source_block           sad1
_cod_original_cell_volume        4601.8(16)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4067629