Extending unsupported metal-only Lewis pairs to palladium
Jurgen Bauer; Holger Braunschweig; Alexander Damme; Katrin Gruss; Krzysztof Radacki; Chem.Commun. 47 (2011) 12783–; doi:10.1039/c1cc15561j

data_7107107
_publ_section_title
;
 Extending unsupported metal-only Lewis pairs to palladium
;
_journal_name_full               Chem.Commun.
_journal_page_first              12783
_journal_paper_doi               10.1039/c1cc15561j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C29 H53 N2 P Pd'
_chemical_formula_sum            'C29 H53 N2 P Pd'
_chemical_formula_weight         567.10
_chemical_name_common
;
?
;
_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                93.263(2)
_cell_angle_beta                 93.496(2)
_cell_angle_gamma                118.181(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3082(16)
_cell_length_b                   9.6832(16)
_cell_length_c                   18.648(3)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      28.370
_cell_measurement_theta_min      2.33
_cell_volume                     1471.8(4)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator
;'graphite''CCD area detector'
'phi and omega scans'_diffrn_measurement_device_type 'CCD area detector'
;
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21848
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.496044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                6579
_reflns_number_total             7270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15561j.txt
_cod_data_source_block           843095
_cod_original_cell_volume        1471.7(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7107107