Structural Consequences of an Extreme Difference between theTransInfluence of the Donor Atoms in a Palladacycle
Koller, Stephan G.; Martín-Romo, Raquel; Melero, José S.; Colquhoun, Victoria P.; Schildbach, Daniel; Strohmann, Carsten; Villafañe, Fernando; Organometallics 33 (2014) 7329–; doi:10.1021/om501100y

data_4084990
_publ_section_title
;
 Structural Consequences of an Extreme Difference between
 theTransInfluence of the Donor Atoms in a Palladacycle
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7329
_journal_paper_doi               10.1021/om501100y
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H29 N Pd Si'
_chemical_formula_weight         465.97
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-18T15:38:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1110(17)
_cell_length_b                   12.1110(17)
_cell_length_c                   33.215(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4871.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            31854
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1997)'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4540
_reflns_number_total             5322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501100y_si_002.cif
_cod_data_source_block           js66c
_cod_depositor_comments
'Adding full bibliography for 4084989--4084991.cif.'
_cod_database_code               4084990