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_4104232
_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        'Schn\"ockel, H.'
_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         'C40 H90 Al4 Br P5'
_chemical_formula_sum            'C40 H90 Al4 Br P5'
_chemical_formula_weight         913.80
_chemical_name_common            Brom-penta(di-tert.-butylphosphan)alan(4)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   11.8724(3)
_cell_length_b                   22.1908(5)
_cell_length_c                   39.4936(13)
_cell_measurement_reflns_used    64619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.96
_cell_measurement_theta_min      2.87
_cell_volume                     10404.9(5)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            42929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+8.4362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                7335
_reflns_number_total             8840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9007563_si_001.cif
_cod_data_source_block           pbca
_cod_database_code               4104232