Pd(O2CCF2CF3-O)2(dppf) and PdAg(μ-O2CCF2CF3)2(O2CCF2CF3-O)(dppf) [dppf = 1,1'-bis(diphenylphosphino)ferrocene]: A stable Pd(II) phosphine carboxylate as a precursor to heterobimetallic carboxylates
Yew Chin Neo; Jagadese J. Vittal; T. S. Andy Hor; J. Chem. Soc., Dalton Trans.  (2002) 337–342; doi:10.1039/b104539n

data_7010857
_publ_section_title
;
 Pd(O2CCF2CF3-O)2(dppf) and PdAg(\m-O2CCF2CF3)2(O2CCF2CF3-O)(dppf)
 [dppf = 1,1'-bis(diphenylphosphino)ferrocene]: A stable Pd(II)
 phosphine carboxylate as a precursor to heterobimetallic carboxylates
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1039/b104539n
_journal_year                    2002
_chemical_formula_sum            'C40 H28 F10 Fe O4 P2 Pd'
_chemical_formula_weight         986.81
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7763(10)
_cell_length_b                   20.9449(15)
_cell_length_c                   15.5108(12)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.4
_cell_volume                     3875.2(5)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1131
_diffrn_reflns_av_sigmaI/netI    0.1681
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32140
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular plate, cut'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5609
_reflns_number_total             11255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104539n.txt
_cod_data_source_block           187
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010857