Highly Air-Stable Anionic Mononuclear and Neutral Binuclear Palladium(II) Complexes for C−C and C−N Bond-Forming Reactions
Punji, Benudhar; Mague, Joel T.; Balakrishna, Maravanji S.; Inorganic Chemistry 46 (2007) 11316–11327; doi:10.1021/ic701674x

data_4333492
_publ_section_title
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 Highly Air-Stable Anionic Mononuclear and Neutral Binuclear Palladium(II)
 Complexes for C&#x2212;C and C&#x2212;N Bond-Forming Reactions
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_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11316
_journal_page_last               11327
_journal_paper_doi               10.1021/ic701674x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C87 H55 Cl4 N O11 P4 Pd2 S4'
_chemical_formula_sum            'C87 H55 Cl4 N O11 P4 Pd2 S4'
_chemical_formula_weight         1897.04
_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                80.24(1)
_cell_angle_beta                 72.42(1)
_cell_angle_gamma                74.73(1)
_cell_formula_units_Z            2
_cell_length_a                   13.854(2)
_cell_length_b                   17.168(2)
_cell_length_c                   21.344(3)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0000
_cell_measurement_theta_min      2.9645
_cell_volume                     4646.2(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         15874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.162
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                7429
_reflns_number_total             15874
_reflns_threshold_expression     ' >2sigma(I)'
_cod_data_source_file            ic701674xsup1.cif
_cod_data_source_block           msb001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        4646.1(11)
_cod_database_code               4333492