New Metal-Only Lewis Pairs: Elucidating the Electronic Influence of N-Heterocyclic Carbenes and Phosphines on the Dative Pt-Al Bond
Jürgen Bauer; Rüdiger Bertermann; Holger Braunschweig; Katrin Gruss; Florian Hupp; Thomas Kramer; Inorganic Chemistry 51 (2012) 5617–5626; doi:10.1021/ic300531b

data_4329267
_publ_contact_author_address
; Institut fuer Anorganische Chemie
Universitaet Wuerzburg
Am Hubland
97074 Wuerzburg, Germany
;
_publ_contact_author_email       H.Braunschweig@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-8884623
_publ_contact_author_name        'Prof. Dr. Holger Braunschweig'
_publ_contact_author_phone       +49-931-8885260
_publ_section_title
;
 New Metal-Only Lewis Pairs: Elucidating the Electronic Influence of
 N-Heterocyclic Carbenes and Phosphines on the Dative Pt-Al Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5617
_journal_page_last               5626
_journal_paper_doi               10.1021/ic300531b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C36 H66 Al Br3 P2 Pt), 3(C7 H8)'
_chemical_formula_sum            'C93 H156 Al2 Br6 P4 Pt2'
_chemical_formula_weight         2321.66
_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                96.912(2)
_cell_angle_beta                 93.273(2)
_cell_angle_gamma                94.380(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8756(11)
_cell_length_b                   11.2140(12)
_cell_length_c                   22.450(2)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.207
_cell_measurement_theta_min      2.3215
_cell_volume                     2455.4(4)
_computing_cell_refinement       'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0334
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42198
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0272P)^2^+4.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                8973
_reflns_number_total             9757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300531b_si_001_4.cif
_cod_data_source_block           26
_cod_original_cell_volume        2455.4(5)
_cod_database_code               4329267