Bis(μ-pentafluorobenzenethiolato-κ^2^<i>S</i>:<i>S</i>)-<i>trans</i>-bis{(pentafluorobenzenethiolato-κ<i>S</i>)[(pentafluorophenyl)diphenylphosphine-κ<i>P</i>]palladium(II)}
Villanueva, Luis; Bernès, Sylvain; Torrens, Hugo; Acta Crystallographica Section E 59 (2003) m1140–m1142; doi:10.1107/S1600536803025558

data_2202877
_publ_section_title
Bis(\m-pentafluorobenzenethiolato-\k^2^<i>S</i>:<i>S</i>)-<i>trans</i>-bis{(pentafluorobenzenethiolato-\k<i>S</i>)[(pentafluorophenyl)diphenylphosphine-\k<i>P</i>]palladium(II)}
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1140
_journal_page_last               m1142
_journal_paper_doi               10.1107/S1600536803025558
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd2 (C6 F5 S)4 (C18 H10 F5 P)2]'
_chemical_formula_moiety         'C60 H20 F30 P2 Pd2 S4'
_chemical_formula_sum            'C60 H20 F30 P2 Pd2 S4'
_chemical_formula_weight         1713.74
_chemical_name_systematic
;
Bis(\m-pentafluorobenzenethiolato-\k^2^S:S)-trans-
bis{(pentafluorobenzenethiolato-\kS)[(pentafluorophenyl)diphenylphosphine-
\kP]palladium(II)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.362(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.807(3)
_cell_length_b                   14.3442(18)
_cell_length_c                   20.3758(15)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      2.80
_cell_volume                     6309.4(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Fait, 1991)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0437P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                3530
_reflns_number_total             5561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6189.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202877
_cod_database_fobs_code          2202877