#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006248.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_2006248
loop_
_publ_author_name
'Stark, J. L.'
'Whitmire, K. H.'
_publ_section_title
;
 <i>trans</i>-Dibromobis(triphenylphosphine)palladium(II)
 Tetrahydrofuran Solvate and
 <i>trans</i>-Dichlorobis(triphenylphosphine)palladium(II)
 Bis(chloroform) Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700007
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Pd Cl2 (C18 H15 P)2] , 2C H Cl3'
_chemical_formula_structural
;
[(C6H5)3P]2PdCl2 . 2CHCl3
;
_chemical_formula_sum            'C38 H32 Cl8 P2 Pd'
_chemical_formula_weight         940.58
_chemical_name_common
;
Bis(triphenylphosphine)palladium chloride
;
_chemical_name_systematic
;
trans-dichlorobis-(triphenylphosphine)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                89.19(3)
_cell_angle_beta                 76.76(3)
_cell_angle_gamma                74.65(3)
_cell_formula_units_Z            1
_cell_length_a                   7.880(2)
_cell_length_b                   11.201(2)
_cell_length_c                   12.043(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      7.65
_cell_measurement_theta_min      3.65
_cell_volume                     996.6(4)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    SHELXL-PLUS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Rigaku AFC5-S'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2828
_diffrn_reflns_theta_max         23.87
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+5.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1399
_refine_ls_wR_factor_obs         0.1353
_reflns_number_observed          2420
_reflns_number_total             2647
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    qa0004.cif
_[local]_cod_data_source_block   2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.0368(4) 0.0308(4) 0.0161(3) -0.0107(3) -0.0062(3) -0.0005(2)
Cl1 0.0685(11) 0.0396(9) 0.0289(8) -0.0175(8) -0.0192(8) 0.0071(7)
P1 0.0344(8) 0.0316(8) 0.0188(8) -0.0097(7) -0.0059(6) -0.0021(6)
C11 0.038(3) 0.037(3) 0.022(3) -0.013(3) -0.009(3) 0.003(3)
C12 0.045(4) 0.049(4) 0.039(4) -0.012(3) -0.001(3) -0.005(3)
C13 0.047(4) 0.073(6) 0.042(4) -0.026(4) 0.001(3) 0.006(4)
C14 0.071(5) 0.076(6) 0.046(4) -0.051(5) -0.016(4) 0.022(4)
C15 0.070(5) 0.044(4) 0.056(5) -0.025(4) -0.022(4) 0.007(4)
C16 0.047(4) 0.038(4) 0.038(4) -0.015(3) -0.010(3) 0.000(3)
C21 0.036(3) 0.030(3) 0.022(3) -0.010(3) -0.004(2) 0.000(2)
C22 0.041(4) 0.049(4) 0.029(3) -0.012(3) -0.006(3) -0.005(3)
C23 0.037(4) 0.054(4) 0.056(5) -0.005(3) -0.012(3) -0.003(4)
C24 0.043(4) 0.046(4) 0.041(4) -0.003(3) 0.005(3) 0.000(3)
C25 0.065(5) 0.049(4) 0.025(3) -0.003(4) -0.001(3) -0.001(3)
C26 0.048(4) 0.045(4) 0.026(3) -0.001(3) -0.011(3) -0.006(3)
C31 0.041(3) 0.030(3) 0.021(3) -0.008(3) -0.011(3) -0.006(2)
C32 0.039(4) 0.043(4) 0.034(3) -0.011(3) -0.008(3) -0.002(3)
C33 0.041(4) 0.063(5) 0.057(5) -0.005(4) -0.022(4) -0.005(4)
C34 0.055(5) 0.052(4) 0.038(4) 0.001(4) -0.022(3) -0.001(3)
C35 0.055(4) 0.046(4) 0.026(3) -0.008(3) -0.013(3) 0.002(3)
C36 0.046(4) 0.037(4) 0.028(3) -0.008(3) -0.009(3) -0.004(3)
Cl11 0.113(2) 0.151(3) 0.154(3) 0.062(2) -0.064(2) -0.076(3)
Cl12 0.0605(12) 0.0749(14) 0.0674(13) -0.0184(10) -0.0086(10) -0.0278(11)
Cl13 0.123(2) 0.142(3) 0.106(2) -0.062(2) -0.008(2) -0.065(2)
C1 0.065(5) 0.054(5) 0.038(4) -0.012(4) -0.001(4) -0.002(3)
loop_
_atom_site_label
_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_occupancy
_atom_site_type_symbol
Pd1 0.0000 0.0000 0.0000 0.0276(2) Uani d S 1 Pd
Cl1 -0.0721(2) 0.17130(15) -0.10408(13) 0.0438(4) Uani d . 1 Cl
P1 -0.0572(2) -0.12980(14) -0.12970(12) 0.0281(4) Uani d . 1 P
C11 -0.1786(8) -0.2372(6) -0.0592(5) 0.0313(13) Uani d . 1 C
C12 -0.3318(9) -0.1896(7) 0.0280(6) 0.046(2) Uani d . 1 C
H12 -0.3658(9) -0.1050(7) 0.0503(6) 0.080 Uiso calc R 1 H
C13 -0.4336(10) -0.2650(8) 0.0815(6) 0.054(2) Uani d . 1 C
H13 -0.5395(10) -0.2314(8) 0.1381(6) 0.080 Uiso calc R 1 H
C14 -0.3807(11) -0.3893(8) 0.0523(6) 0.058(2) Uani d . 1 C
H14 -0.4489(11) -0.4413(8) 0.0903(6) 0.080 Uiso calc R 1 H
C15 -0.2286(11) -0.4384(7) -0.0321(6) 0.053(2) Uani d . 1 C
H15 -0.1930(11) -0.5238(7) -0.0519(6) 0.080 Uiso calc R 1 H
C16 -0.1275(9) -0.3626(6) -0.0882(5) 0.040(2) Uani d . 1 C
H16 -0.0237(9) -0.3964(6) -0.1463(5) 0.080 Uiso calc R 1 H
C21 0.1526(8) -0.2231(5) -0.2205(5) 0.0297(13) Uani d . 1 C
C22 0.3079(9) -0.2590(6) -0.1793(5) 0.040(2) Uani d . 1 C
H22 0.3044(9) -0.2358(6) -0.1039(5) 0.080 Uiso calc R 1 H
C23 0.4686(9) -0.3289(7) -0.2486(6) 0.050(2) Uani d . 1 C
H23 0.5727(9) -0.3543(7) -0.2194(6) 0.080 Uiso calc R 1 H
C24 0.4766(9) -0.3613(6) -0.3596(6) 0.047(2) Uani d . 1 C
H24 0.5865(9) -0.4071(6) -0.4069(6) 0.080 Uiso calc R 1 H
C25 0.3236(10) -0.3266(7) -0.4010(6) 0.051(2) Uani d . 1 C
H25 0.3290(10) -0.3486(7) -0.4771(6) 0.080 Uiso calc R 1 H
C26 0.1610(9) -0.2595(6) -0.3321(5) 0.041(2) Uani d . 1 C
H26 0.0561(9) -0.2385(6) -0.3607(5) 0.080 Uiso calc R 1 H
C31 -0.1896(8) -0.0554(5) -0.2300(5) 0.0304(13) Uani d . 1 C
C32 -0.3613(8) -0.0650(6) -0.2265(5) 0.0388(15) Uani d . 1 C
H32 -0.4134(8) -0.1129(6) -0.1711(5) 0.080 Uiso calc R 1 H
C33 -0.4590(10) -0.0056(7) -0.3029(7) 0.053(2) Uani d . 1 C
H33 -0.5764(10) -0.0128(7) -0.2988(7) 0.080 Uiso calc R 1 H
C34 -0.3828(10) 0.0644(7) -0.3852(6) 0.049(2) Uani d . 1 C
H34 -0.4483(10) 0.1051(7) -0.4373(6) 0.080 Uiso calc R 1 H
C35 -0.2119(9) 0.0740(6) -0.3907(5) 0.043(2) Uani d . 1 C
H35 -0.1595(9) 0.1209(6) -0.4471(5) 0.080 Uiso calc R 1 H
C36 -0.1157(9) 0.0153(6) -0.3137(5) 0.0371(15) Uani d . 1 C
H36 0.0013(9) 0.0233(6) -0.3178(5) 0.080 Uiso calc R 1 H
Cl11 -0.1256(5) -0.5939(4) -0.3365(4) 0.152(2) Uani d . 1 Cl
Cl12 0.1755(3) -0.7829(2) -0.4636(2) 0.0683(6) Uani d . 1 Cl
Cl13 0.2364(5) -0.6022(3) -0.3243(3) 0.1211(12) Uani d . 1 Cl
C1 0.0880(10) -0.6846(7) -0.3415(6) 0.055(2) Uani d . 1 C
H1 0.0777(10) -0.7386(7) -0.2758(6) 0.080 Uiso calc R 1 H
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'
H H 0.0000 0.0000 '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
Cl1 Pd1 Cl1 2 . 180.0 y
Cl1 Pd1 P1 2 2 92.88(6) y
Cl1 Pd1 P1 . 2 87.12(6) y
Cl1 Pd1 P1 2 . 87.12(6) y
Cl1 Pd1 P1 . . 92.88(6) y
P1 Pd1 P1 2 . 180.0 y
C11 P1 C21 . . 106.7(3) ?
C11 P1 C31 . . 104.3(3) ?
C21 P1 C31 . . 104.2(3) ?
C11 P1 Pd1 . . 112.5(2) y
C21 P1 Pd1 . . 111.1(2) y
C31 P1 Pd1 . . 117.2(2) y
C16 C11 C12 . . 118.8(6) ?
C16 C11 P1 . . 123.4(5) ?
C12 C11 P1 . . 117.8(5) ?
C13 C12 C11 . . 120.7(7) ?
C14 C13 C12 . . 119.9(7) ?
C13 C14 C15 . . 120.3(7) ?
C14 C15 C16 . . 120.1(7) ?
C11 C16 C15 . . 120.2(6) ?
C22 C21 C26 . . 118.7(6) ?
C22 C21 P1 . . 120.2(4) ?
C26 C21 P1 . . 121.1(5) ?
C21 C22 C23 . . 120.4(6) ?
C24 C23 C22 . . 120.5(6) ?
C25 C24 C23 . . 119.6(6) ?
C24 C25 C26 . . 120.7(6) ?
C25 C26 C21 . . 120.1(6) ?
C32 C31 C36 . . 117.9(6) ?
C32 C31 P1 . . 123.1(5) ?
C36 C31 P1 . . 119.1(5) ?
C31 C32 C33 . . 121.5(6) ?
C34 C33 C32 . . 119.6(7) ?
C35 C34 C33 . . 119.8(6) ?
C34 C35 C36 . . 120.3(6) ?
C35 C36 C31 . . 121.0(6) ?
Cl11 C1 Cl13 . . 113.6(5) ?
Cl11 C1 Cl12 . . 112.5(4) ?
Cl13 C1 Cl12 . . 111.0(4) ?
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
Pd1 Cl1 2 2.293(2) y
Pd1 Cl1 . 2.293(2) y
Pd1 P1 2 2.343(2) y
Pd1 P1 . 2.343(2) y
P1 C11 . 1.814(6) y
P1 C21 . 1.819(6) y
P1 C31 . 1.824(6) y
C11 C16 . 1.380(9) ?
C11 C12 . 1.392(9) ?
C12 C13 . 1.370(10) ?
C13 C14 . 1.370(11) ?
C14 C15 . 1.371(11) ?
C15 C16 . 1.381(10) ?
C21 C22 . 1.385(9) ?
C21 C26 . 1.393(8) ?
C22 C23 . 1.387(9) ?
C23 C24 . 1.373(10) ?
C24 C25 . 1.369(10) ?
C25 C26 . 1.384(10) ?
C31 C32 . 1.376(9) ?
C31 C36 . 1.391(9) ?
C32 C33 . 1.384(10) ?
C33 C34 . 1.383(11) ?
C34 C35 . 1.366(10) ?
C35 C36 . 1.381(9) ?
Cl11 C1 . 1.709(8) ?
Cl12 C1 . 1.741(7) ?
Cl13 C1 . 1.718(8) ?