{<i>N</i>,<i>N</i>-Bis[2-(diphenylphosphanyl)ethyl]aniline}(η^2^-dibenzylideneacetone)palladium(0)
Keskin, Seyma Gören; Stanley, Julie M.; Mejía, Michelle L.; Holliday, Bradley J.; Acta Crystallographica Section E 67 (2011) m1327–; doi:10.1107/S1600536811033800

data_2231973
_publ_section_title
;
 {<i>N</i>,<i>N</i>-Bis[2-(diphenylphosphanyl)ethyl]aniline}(\h^2^-dibenzylideneacetone)palladium(0)
;
_journal_coeditor_code           LH5314
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1327
_journal_paper_doi               10.1107/S1600536811033800
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C34 H33 N P2) (C17 H14 O)]'
_chemical_formula_moiety         'C51 H47 N O P2 Pd'
_chemical_formula_sum            'C51 H47 N O P2 Pd'
_chemical_formula_weight         858.24
_chemical_melting_point          420
_chemical_name_systematic
{<i>N</i>,<i>N</i>-Bis[2-(diphenylphosphanyl)ethyl]aniline}(\h^2^-dibenzylideneacetone)palladium(0)
_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           SHELXL97
_cell_angle_alpha                86.34(3)
_cell_angle_beta                 81.27(2)
_cell_angle_gamma                83.15(3)
_cell_formula_units_Z            2
_cell_length_a                   10.087(2)
_cell_length_b                   11.974(2)
_cell_length_c                   17.473(4)
_cell_measurement_reflns_used    27945
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2068.8(7)
_computing_cell_refinement       '<i>COLLECT</i>  (Nonius, 1998)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski &  Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999) within WinGX (Farrugia,
1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15976
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO and SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.582
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                7745
_reflns_number_total             9324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5314.cif
_cod_data_source_block           I
_cod_database_code               2231973
_cod_database_fobs_code          2231973