Heterobimetallic Re=Pd complexes bridged by eta(1):eta(5)-Ph(2)PC(5)H(4) ligand. Synthesis, electronic and crystal structure of (CO)(2)(PR(3))(eta(5)-C(5)H(4)PPh(2))Re-PdCl(2), R = Me and OMe.
Sierra, Diego; Klahn, A. Hugo; Ramirez-Tagle, Rodrigo; Arratia-Perez, Ramiro; Godoy, Fernando; Teresa Garland, Maria; Fuentealba, Mauricio; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6295–6301; doi:10.1039/b927265h

data_7025362
_publ_section_title
;
 Heterobimetallic Re=Pd complexes bridged by eta(1):eta(5)-Ph(2)PC(5)H(4)
 ligand. Synthesis, electronic and crystal structure of
 (CO)(2)(PR(3))(eta(5)-C(5)H(4)PPh(2))Re-PdCl(2), R = Me and OMe.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6295
_journal_page_last               6301
_journal_paper_doi               10.1039/b927265h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C22 H23 Cl2 O2 P2 Pd Re, 2(C2 H3 N)'
_chemical_formula_sum            'C26 H29 Cl2 N2 O2 P2 Pd Re'
_chemical_formula_weight         826.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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            4
_cell_length_a                   16.853(2)
_cell_length_b                   17.329(2)
_cell_length_c                   10.1789(13)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      1.77
_cell_volume                     2972.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14883
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.111
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                4766
_reflns_number_total             6413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927265h.txt
_cod_data_source_block           sol5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2972.8(7)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7025362