Bismuth-Palladium Heterometallic Carboxylate as a Single-Source Precursor for the Carbon-Supported Pd-Bi/C Catalysts
Bo Li; Haitao Zhang; Lan Huynh; Chantal Diverchy; Sophie Hermans; Michel Devillers; Evgeny V. Dikarev; Inorganic Chemistry 48 (2009) 6152–6158; doi:10.1021/ic900505v

data_4302529
_publ_section_title
;
Bismuth-Palladium Heterometallic Carboxylate as a Single-Source Precursor
for the Carbon-Supported Pd-Bi/C Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6152
_journal_page_last               6158
_journal_paper_doi               10.1021/ic900505v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
C10 Bi1 F15 O10 Pd1, 3(C4 H8 O)
;
_chemical_formula_sum            'C22 H24 Bi F15 O13 Pd'
_chemical_formula_weight         1096.79
_chemical_melting_point          ?
_chemical_name_systematic
; 
 penta(trifluoroacetate)-tri(tetrahydrofuran)-palladium(II)-bismuth(III) 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.018(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.780(2)
_cell_length_b                   19.926(6)
_cell_length_c                   10.043(3)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.28
_cell_volume                     1750.3(8)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    5.670
_exptl_absorpt_correction_T_max  0.6598
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                4967
_reflns_number_total             5511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900505v_si_001_1.cif
_cod_data_source_block           BiPd(O2CCF3)5(THF)3_(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1750.4(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4302529