Searching for Precursors to Metal-Metal Bonded Dipalladium Species: A Study of Pd24+ Complexes
John F. Berry; F. Albert Cotton; Sergey A. Ibragimov; Carlos A. Murillo; Xiaoping Wang; Inorganic Chemistry 44 (2005) 6129–6137; doi:10.1021/ic050876c

data_4309467
_publ_contact_author_address
;
Department of Chemistry and
Laboratory for Molecular Structure and Bonding
P.O. Box. 30012
Texas A&M University
College Station
TX 77842-3012
U.S.A.
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_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         979-845-9351
_publ_contact_author_name        'Dr. F. Albert Cotton'
_publ_contact_author_phone       979-845-3646
_publ_section_title
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Searching for Precursors to Metal-Metal Bonded Dipalladium Species: A
Study of Pd24+ Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6129
_journal_page_last               6137
_journal_paper_doi               10.1021/ic050876c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C59 H48 N6 O2 Pd2, 0.67(C3 H6 O)'
_chemical_formula_sum            'C61 H52 N6 O2.67 Pd2'
_chemical_formula_weight         1124.55
_chemical_name_common            'Pd2(DPhBz)3(OAc), 0.67(CH3COCH3)'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.527(4)
_cell_length_b                   22.807(7)
_cell_length_c                   58.396(19)
_cell_measurement_reflns_used    25164
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.004
_cell_measurement_theta_min      2.4085
_cell_volume                     15352(9)
_computing_cell_refinement       SMART
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            71459
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         0.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         27028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+14.0128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                23436
_reflns_number_total             27028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050876csi20050727_104043_5.cif
_cod_data_source_block           cmpd6twothirdsacetone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        15353(8)
_cod_database_code               4309467