η3-Furfuryl and η3-Thienyl Complexes of Palladium and Platinum of Relevance to the Functionalization of Biomass-Derived Furans
Shi, Yang; Brenner, Peter; Bertsch, Stefanie; Radacki, Krzysztof; Dewhurst, Rian D.; Organometallics 31 (2012) 5599–; doi:10.1021/om300568z

data_4078939
_publ_section_title
;
 \h3-Furfuryl and \h3-Thienyl Complexes of Palladium and Platinum of
 Relevance to the Functionalization of Biomass-Derived Furans
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5599
_journal_paper_doi               10.1021/om300568z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H40 F3 O6 P Pd S'
_chemical_formula_sum            'C26 H40 F3 O6 P Pd S'
_chemical_formula_weight         675.01
_chemical_name_common
;
?
;
_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                101.782(7)
_cell_angle_beta                 96.075(8)
_cell_angle_gamma                90.978(8)
_cell_formula_units_Z            2
_cell_length_a                   9.286(5)
_cell_length_b                   9.748(5)
_cell_length_c                   16.543(8)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.17
_cell_volume                     1456.5(13)
_computing_cell_refinement       'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36321
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                6613
_reflns_number_total             7286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300568z_si_001.cif
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        1456.6(13)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078939