Bimetallic Pd(III) complexes in palladium-catalysed carbon-heteroatom bond formation
David C. Powers; Tobias Ritter; Nature Chemistry 1 (2009) 302–309; doi:10.1038/nchem.246

data_1551901
_publ_section_title
;
 Bimetallic Pd(III) complexes in palladium-catalysed carbon-heteroatom
 bond formation
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              302
_journal_page_last               309
_journal_paper_doi               10.1038/nchem.246
_journal_volume                  1
_journal_year                    2009
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac          '[Pd3 (C2 H3 O2)3 (C13 H8 N)2 Cl]'
_chemical_formula_moiety         'C32 H25 Cl N2 O6 Pd3'
_chemical_formula_structural
;
((Pd (C2 H3 O2)2 (C13 H8 N)) (Pd (C2 H3 O2) (C13 H8 N) Cl)) Pd           
;
_chemical_formula_sum            'C32 H25 Cl N2 O6 Pd3'
_chemical_formula_weight         888.19
_chemical_name_common            DCP2
_chemical_name_systematic
; 
Tris(\m~2~-acetato)-bis(benzo[<i>h<\i>]quinolato)-(\m~2~-chloro)-        
tripalladium(II)                                                         
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                96.989(1)
_cell_angle_beta                 95.423(1)
_cell_angle_gamma                108.992(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0632(2)
_cell_length_b                   11.2475(2)
_cell_length_c                   13.9230(2)
_cell_measurement_reflns_used    13725
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.24
_cell_volume                     1463.85(5)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006b), SADABS (Bruker AXS, 2004)              
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 840
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w scans, 2580 0.5\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36302
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                7147
_reflns_number_total             8529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.246-s4.cif
_cod_data_source_block           tr033
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1551901