Al4(PtBu2)6- a Derivative of Al4H6- and Other Al4 Species: A Challenge for Bonding Interpretation between Zintl Ions and Metalloid Clusters
Patrick Henke; Michael Huber; Jochen Steiner; Kit Bowen; Bryan Eichhorn; Hansgeorg Schnöckel; Journal of the American Chemical Society 131 (2009) 5698–5704; doi:10.1021/ja9007563

data_4104233
_publ_contact_author_address
;
 Institute of Inorganic Chemistry,
 University of Karlsruhe (TH), 76128 Karlsruhe, Germany, 
;
_publ_contact_author_fax         '+49-721 6084854'
_publ_contact_author_name        'H. Schnoeckel'
_publ_section_title
;
 Al4(PtBu2)6- a Derivative of Al4H6- and Other Al4 Species: A Challenge
 for Bonding Interpretation between Zintl Ions and Metalloid Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5698
_journal_page_last               5704
_journal_paper_doi               10.1021/ja9007563
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C48 H108 Al4 P6'
_chemical_formula_sum            'C48 H108 Al4 P6'
_chemical_formula_weight         979.08
_chemical_name_common            Hexa(di-tert.-butylphoshan)alan(4)
_chemical_name_systematic        Hexa(di-tert.-butylphoshan)alan(4)
_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
_audit_update_record
;
2009-01-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.406(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1040(14)
_cell_length_b                   12.4808(8)
_cell_length_c                   23.3842(15)
_cell_measurement_temperature    150(2)
_cell_volume                     6120.8(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38587
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                6492
_reflns_number_total             10760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9007563_si_002.cif
_cod_data_source_block           ph1-27_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4104233