#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004508
loop_
_publ_author_name
'Bertsch-Frank, B.'
'Frank, W.'
_publ_section_title
;
 trans-Dichlorobis[tris(pentafluorophenyl)phosphane]palladium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              328
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270195011061
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (C18 F15 P)2]'
_chemical_formula_sum            'C36 Cl2 F30 P2 Pd'
_chemical_formula_weight         1241.60
_chemical_name_systematic
;
trans-dichlorobis(tris(pentafluorophenyl)phosphane)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.98(2)
_cell_angle_beta                 113.68(2)
_cell_angle_gamma                106.92(2)
_cell_formula_units_Z            1
_cell_length_a                   9.502(2)
_cell_length_b                   11.252(2)
_cell_length_c                   11.602(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      9.8
_cell_volume                     1000.9(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Stoe-Siemens AED-2 four-circle diffractometer
;
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4590
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   '\y-scan method'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.239
_refine_ls_goodness_of_fit_obs   1.402
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_restrained_S_obs      1.402
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.370
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_obs         0.0656
_reflns_number_observed          3029
_reflns_number_total             4590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1069.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 2.4.1 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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1000.9(3)
_cod_database_code               2004508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Pd 1 .0000 .0000 .0000 .03441(13) Uani d S Pd
P 1 .23433(11) .04717(9) .20264(9) .0347(2) Uani d . P
Cl 1 -.09738(13) .13214(11) .09805(10) .0537(3) Uani d . Cl
F1 1 .4759(3) -0.1050(2) .2264(3) .0715(7) Uani d . F
F2 1 .3942(4) -0.3603(3) .1969(3) .0933(9) Uani d . F
F3 1 .0913(4) -0.5151(3) .1595(3) .1023(10) Uani d . F
F4 1 -0.1330(4) -0.4088(3) .1524(3) .1006(10) Uani d . F
F5 1 -.0513(3) -0.1502(2) .1867(2) .0633(7) Uani d . F
F6 1 .2026(3) -.0020(3) .4553(2) .0642(7) Uani d . F
F7 1 .2103(3) .1732(3) .6551(3) .0926(9) Uani d . F
F8 1 .2736(4) .4303(3) .6731(3) .1007(10) Uani d . F
F9 1 .3188(3) .5063(2) .4800(3) .0805(8) Uani d . F
F10 1 .3036(3) .3291(2) .2740(2) .0561(6) Uani d . F
F11 1 .5688(3) .1260(2) .4497(2) .0566(6) Uani d . F
F12 1 .8830(3) .2803(3) .5105(2) .0732(8) Uani d . F
F13 1 .9314(3) .3803(2) .3317(2) .0719(7) Uani d . F
F14 1 .6610(3) .3189(2) .0862(3) .0728(7) Uani d . F
F15 1 .3490(3) .1735(2) .0273(2) .0644(7) Uani d . F
C1 1 .2174(5) -0.1151(4) .2131(3) .0385(9) Uani d . C
C2 1 .3256(5) -0.1744(4) .2133(4) .0489(10) Uani d . C
C3 1 .2843(6) -0.3075(5) .1963(4) .0589(12) Uani d . C
C4 1 .1314(7) -0.3855(4) .1778(4) .0653(13) Uani d . C
C5 1 .0189(6) -0.3328(4) .1741(4) .0609(12) Uani d . C
C6 1 .0619(5) -0.2000(4) .1928(4) .0478(10) Uani d . C
C7 1 .2502(4) .1557(4) .3547(3) .0378(9) Uani d . C
C8 1 .2274(5) .1217(4) .4554(4) .0488(10) Uani d . C
C9 1 .2326(5) .2123(5) .5605(4) .0590(12) Uani d . C
C10 1 .2644(5) .3409(5) .5680(5) .0647(13) Uani d . C
C11 1 .2894(5) .3802(4) .4720(5) .0547(11) Uani d . C
C12 1 .2783(4) .2872(4) .3661(4) .0451(10) Uani d . C
C13 1 .4469(4) .1384(4) .2335(4) .0368(9) Uani d . C
C14 1 .5888(5) .1722(4) .3569(4) .0428(9) Uani d . C
C15 1 .7501(5) .2492(4) .3896(4) .0482(10) Uani d . C
C16 1 .7747(5) .2993(4) .2986(5) .0505(11) Uani d . C
C17 1 .6391(5) .2696(4) .1760(4) .0484(10) Uani d . C
C18 1 .4768(5) .1912(4) .1440(4) .0437(10) Uani d . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Pd Cl 2 . 180.0 ?
Cl Pd P 2 . 84.77(4) ?
Cl Pd P . . 95.23(4) yes
Cl Pd P 2 2 95.23(4) ?
Cl Pd P . 2 84.77(4) ?
P Pd P . 2 180.0 ?
C1 P C13 . . 107.4(2) yes
C1 P C7 . . 109.4(2) yes
C13 P C7 . . 99.2(2) yes
C1 P Pd . . 106.01(12) yes
C13 P Pd . . 119.98(12) yes
C7 P Pd . . 114.43(11) yes
C2 C1 C6 . . 115.2(4) ?
C2 C1 P . . 127.8(3) yes
C6 C1 P . . 115.9(3) yes
F1 C2 C1 . . 120.9(4) ?
F1 C2 C3 . . 116.6(4) ?
C1 C2 C3 . . 122.5(4) ?
F2 C3 C4 . . 120.0(4) ?
F2 C3 C2 . . 120.1(4) ?
C4 C3 C2 . . 119.9(4) ?
F3 C4 C5 . . 120.4(5) ?
F3 C4 C3 . . 119.6(5) ?
C5 C4 C3 . . 120.0(4) ?
F4 C5 C4 . . 120.7(4) ?
F4 C5 C6 . . 119.6(5) ?
C4 C5 C6 . . 119.7(4) ?
F5 C6 C5 . . 118.9(4) ?
F5 C6 C1 . . 118.3(3) ?
C5 C6 C1 . . 122.8(4) ?
C8 C7 C12 . . 115.8(4) ?
C8 C7 P . . 128.4(3) yes
C12 C7 P . . 115.7(3) yes
F6 C8 C9 . . 117.3(4) ?
F6 C8 C7 . . 120.5(4) ?
C9 C8 C7 . . 122.2(4) ?
F7 C9 C10 . . 121.3(4) ?
F7 C9 C8 . . 119.3(5) ?
C10 C9 C8 . . 119.4(4) ?
F8 C10 C9 . . 119.2(5) ?
F8 C10 C11 . . 120.0(5) ?
C9 C10 C11 . . 120.8(4) ?
F9 C11 C12 . . 121.1(4) ?
F9 C11 C10 . . 120.1(4) ?
C12 C11 C10 . . 118.7(4) ?
F10 C12 C11 . . 117.2(4) ?
F10 C12 C7 . . 119.8(3) ?
C11 C12 C7 . . 123.0(4) ?
C18 C13 C14 . . 116.1(3) ?
C18 C13 P . . 122.9(3) yes
C14 C13 P . . 120.6(3) yes
F11 C14 C15 . . 117.6(3) ?
F11 C14 C13 . . 119.3(3) ?
C15 C14 C13 . . 123.2(4) ?
F12 C15 C14 . . 121.1(4) ?
F12 C15 C16 . . 119.8(4) ?
C14 C15 C16 . . 119.1(4) ?
F13 C16 C17 . . 120.1(4) ?
F13 C16 C15 . . 119.9(4) ?
C17 C16 C15 . . 120.0(4) ?
F14 C17 C16 . . 120.7(4) ?
F14 C17 C18 . . 119.0(4) ?
C16 C17 C18 . . 120.3(4) ?
F15 C18 C17 . . 117.6(3) ?
F15 C18 C13 . . 121.1(3) ?
C17 C18 C13 . . 121.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd Cl 2 2.2906(10) ?
Pd Cl . 2.2907(10) yes
Pd P . 2.3051(12) yes
Pd P 2 2.3052(12) ?
P C1 . 1.821(4) yes
P C7 . 1.827(4) yes
P C13 . 1.819(4) yes
F1 C2 . 1.340(4) ?
F2 C3 . 1.342(5) ?
F3 C4 . 1.337(5) ?
F4 C5 . 1.330(5) ?
F5 C6 . 1.336(4) ?
F6 C8 . 1.342(4) ?
F7 C9 . 1.339(5) ?
F8 C10 . 1.348(5) ?
F9 C11 . 1.338(5) ?
F10 C12 . 1.337(4) ?
F11 C14 . 1.351(4) ?
F12 C15 . 1.336(4) ?
F13 C16 . 1.338(4) ?
F14 C17 . 1.343(4) ?
F15 C18 . 1.329(4) ?
C1 C2 . 1.380(5) ?
C1 C6 . 1.396(5) ?
C2 C3 . 1.377(5) ?
C3 C4 . 1.361(6) ?
C4 C5 . 1.356(6) ?
C5 C6 . 1.370(5) ?
C7 C8 . 1.384(5) ?
C7 C12 . 1.390(5) ?
C8 C9 . 1.375(5) ?
C9 C10 . 1.364(6) ?
C10 C11 . 1.366(6) ?
C11 C12 . 1.367(5) ?
C13 C18 . 1.389(5) ?
C13 C14 . 1.384(4) ?
C14 C15 . 1.362(5) ?
C15 C16 . 1.371(5) ?
C16 C17 . 1.363(5) ?
C17 C18 . 1.376(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Cl Pd P C1 2 -56.58(13) ?
Cl Pd P C1 . 123.42(13) yes
P Pd P C1 2 111.8(13) ?
Cl Pd P C13 2 65.07(14) ?
Cl Pd P C13 . -114.93(14) yes
P Pd P C13 2 -126.5(13) ?
Cl Pd P C7 2 -177.25(14) ?
Cl Pd P C7 . 2.75(14) yes
P Pd P C7 2 -8.9(13) ?
C13 P C1 C2 . -13.4(4) ?
C7 P C1 C2 . -120.1(3) ?
Pd P C1 C2 . 116.0(3) yes
C13 P C1 C6 . 179.6(3) ?
C7 P C1 C6 . 72.9(3) ?
Pd P C1 C6 . -51.0(3) ?
C6 C1 C2 F1 . 177.3(3) ?
P C1 C2 F1 . 10.3(6) ?
C6 C1 C2 C3 . -0.7(6) ?
P C1 C2 C3 . -167.7(3) ?
F1 C2 C3 F2 . 1.7(6) ?
C1 C2 C3 F2 . 179.7(4) ?
F1 C2 C3 C4 . -177.8(4) ?
C1 C2 C3 C4 . 0.2(6) ?
F2 C3 C4 F3 . -0.4(6) ?
C2 C3 C4 F3 . 179.1(4) ?
F2 C3 C4 C5 . -178.5(4) ?
C2 C3 C4 C5 . 1.0(7) ?
F3 C4 C5 F4 . 0.1(7) ?
C3 C4 C5 F4 . 178.2(4) ?
F3 C4 C5 C6 . -179.8(4) ?
C3 C4 C5 C6 . -1.8(7) ?
F4 C5 C6 F5 . -1.0(6) ?
C4 C5 C6 F5 . 179.0(4) ?
F4 C5 C6 C1 . -178.6(3) ?
C4 C5 C6 C1 . 1.4(7) ?
C2 C1 C6 F5 . -177.8(3) ?
P C1 C6 F5 . -9.1(5) ?
C2 C1 C6 C5 . -0.1(6) ?
P C1 C6 C5 . 168.5(3) ?
C1 P C7 C8 . -9.6(4) ?
C13 P C7 C8 . -121.8(3) ?
Pd P C7 C8 . 109.1(3) yes
C1 P C7 C12 . 174.8(3) ?
C13 P C7 C12 . 62.6(3) ?
Pd P C7 C12 . -66.4(3) ?
C12 C7 C8 F6 . -178.7(3) ?
P C7 C8 F6 . 5.7(5) ?
C12 C7 C8 C9 . -0.1(5) ?
P C7 C8 C9 . -175.7(3) ?
F6 C8 C9 F7 . -1.1(6) ?
C7 C8 C9 F7 . -179.7(3) ?
F6 C8 C9 C10 . 177.3(4) ?
C7 C8 C9 C10 . -1.3(6) ?
F7 C9 C10 F8 . 0.1(6) ?
C8 C9 C10 F8 . -178.4(4) ?
F7 C9 C10 C11 . 179.1(4) ?
C8 C9 C10 C11 . 0.6(7) ?
F8 C10 C11 F9 . -1.7(6) ?
C9 C10 C11 F9 . 179.3(4) ?
F8 C10 C11 C12 . -179.6(4) ?
C9 C10 C11 C12 . 1.4(6) ?
F9 C11 C12 F10 . 2.1(5) ?
C10 C11 C12 F10 . -179.9(3) ?
F9 C11 C12 C7 . 179.1(3) ?
C10 C11 C12 C7 . -2.9(6) ?
C8 C7 C12 F10 . 179.2(3) ?
P C7 C12 F10 . -4.6(4) ?
C8 C7 C12 C11 . 2.3(5) ?
P C7 C12 C11 . 178.4(3) ?
C1 P C13 C18 . 126.0(3) ?
C7 P C13 C18 . -120.2(3) ?
Pd P C13 C18 . 5.0(4) ?
C1 P C13 C14 . -61.7(3) ?
C7 P C13 C14 . 52.1(3) ?
Pd P C13 C14 . 177.4(2) yes
C18 C13 C14 F11 . 179.0(3) ?
P C13 C14 F11 . 6.1(5) ?
C18 C13 C14 C15 . -2.0(6) ?
P C13 C14 C15 . -174.8(3) ?
F11 C14 C15 F12 . -1.6(5) ?
C13 C14 C15 F12 . 179.4(3) ?
F11 C14 C15 C16 . -179.1(3) ?
C13 C14 C15 C16 . 1.9(6) ?
F12 C15 C16 F13 . -0.7(6) ?
C14 C15 C16 F13 . 176.8(3) ?
F12 C15 C16 C17 . -178.9(3) ?
C14 C15 C16 C17 . -1.4(6) ?
F13 C16 C17 F14 . 1.3(6) ?
C15 C16 C17 F14 . 179.5(3) ?
F13 C16 C17 C18 . -177.1(3) ?
C15 C16 C17 C18 . 1.1(6) ?
F14 C17 C18 F15 . -3.0(5) ?
C16 C17 C18 F15 . 175.4(3) ?
F14 C17 C18 C13 . -179.6(3) ?
C16 C17 C18 C13 . -1.2(6) ?
C14 C13 C18 F15 . -174.9(3) ?
P C13 C18 F15 . -2.2(5) ?
C14 C13 C18 C17 . 1.6(5) ?
P C13 C18 C17 . 174.3(3) ?
