#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200515
loop_
_publ_author_name
'Velauthamurty, Kuhamoorthy'
'Higgins, Simon J.'
'Rajapakse, R. M. Gamini'
'Bacsa, John'
'van Zalinge, Harm'
'Nichols, Richard J.'
'Haiss, Wolfgang'
_publ_section_title
;
 Synthesis and characterization of monomeric and polymeric Pd(II) and
 Pt(II) complexes of 3,4-ethylenedioxythiophene-functionalized
 phosphine ligands
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1850
_journal_paper_doi               10.1039/b817210b
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'Pd 2+, (C19 H17 O2 S P)2, (Cl 1-)2'
_chemical_formula_sum            'C38 H34 Cl2 O4 P2 Pd S2'
_chemical_formula_weight         858.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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, PLATON and text editor
;
_cell_angle_alpha                107.001(8)
_cell_angle_beta                 96.758(9)
_cell_angle_gamma                106.538(8)
_cell_formula_units_Z            1
_cell_length_a                   9.244(5)
_cell_length_b                   10.182(5)
_cell_length_c                   10.679(6)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.89
_cell_volume                     899.0(8)
_computing_cell_refinement       'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45a (Bruker, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0417
_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/[σ²(Fo²)+(0.0622P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3054
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817210b.txt
_cod_data_source_block           nfpdm
_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 
;
_cod_database_code               7200515
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd Uani 0.00000 1.00000 0.00000 1.000 0.0207(1) . .
Cl1 Cl Uani -0.24390(9) 0.83464(10) -0.06105(8) 1.000 0.0307(3) . .
S1 S Uani 0.46576(10) 0.65604(10) 0.10110(9) 1.000 0.0297(3) . .
P1 P Uani -0.02630(9) 1.03855(9) 0.21834(8) 1.000 0.0217(3) . .
O1 O Uani 0.0578(3) 0.5373(3) 0.1742(3) 1.000 0.0341(8) . .
O2 O Uani 0.1711(3) 0.8461(3) 0.2146(2) 1.000 0.0285(8) . .
C1 C Uani 0.3041(4) 0.5374(4) 0.1196(4) 1.000 0.0325(12) . .
C2 C Uani 0.3985(4) 0.8004(4) 0.1472(3) 1.000 0.0276(10) . .
C3 C Uani 0.2569(4) 0.7562(4) 0.1741(3) 1.000 0.0255(10) . .
C4 C Uani 0.2012(4) 0.6058(4) 0.1578(3) 1.000 0.0285(11) . .
C5 C Uani 0.0091(4) 0.7648(4) 0.1891(4) 1.000 0.0348(11) . .
C6 C Uani -0.0156(4) 0.6378(4) 0.2377(4) 1.000 0.0378(12) . .
C7 C Uani -0.0693(4) 0.8683(4) 0.2578(3) 1.000 0.0246(10) . .
C8 C Uani 0.1271(4) 1.1789(4) 0.3548(3) 1.000 0.0260(10) . .
C9 C Uani 0.1412(5) 1.3230(4) 0.3740(4) 1.000 0.0405(12) . .
C10 C Uani 0.2504(5) 1.4334(5) 0.4786(5) 1.000 0.0490(16) . .
C11 C Uani 0.3472(4) 1.4008(4) 0.5661(4) 1.000 0.0342(11) . .
C12 C Uani 0.3375(4) 1.2598(4) 0.5443(3) 1.000 0.0305(10) . .
C13 C Uani 0.2295(4) 1.1483(4) 0.4385(3) 1.000 0.0274(10) . .
C14 C Uani -0.1900(3) 1.0984(4) 0.2519(3) 1.000 0.0227(9) . .
C15 C Uani -0.2413(4) 1.0998(4) 0.3681(3) 1.000 0.0300(11) . .
C16 C Uani -0.3630(4) 1.1485(4) 0.3974(3) 1.000 0.0307(11) . .
C17 C Uani -0.4333(4) 1.1986(4) 0.3062(4) 1.000 0.0306(11) . .
C18 C Uani -0.3807(4) 1.2020(4) 0.1925(4) 1.000 0.0333(11) . .
C19 C Uani -0.2593(4) 1.1495(4) 0.1621(3) 1.000 0.0297(11) . .
H1 H Uiso 0.28800 0.43730 0.10520 1.000 0.0390 calc R
H2 H Uiso 0.45300 0.89720 0.15290 1.000 0.0330 calc R
H5 H Uiso -0.03460 0.72750 0.09030 1.000 0.0420 calc R
H6A H Uiso 0.02550 0.67450 0.33590 1.000 0.0450 calc R
H6B H Uiso -0.12800 0.58550 0.22040 1.000 0.0450 calc R
H7A H Uiso -0.03730 0.89380 0.35610 1.000 0.0300 calc R
H7B H Uiso -0.18250 0.81740 0.23180 1.000 0.0300 calc R
H9 H Uiso 0.07510 1.34540 0.31450 1.000 0.0480 calc R
H10 H Uiso 0.25980 1.53210 0.49140 1.000 0.0590 calc R
H11 H Uiso 0.41980 1.47670 0.64080 1.000 0.0410 calc R
H12 H Uiso 0.40570 1.23790 0.60250 1.000 0.0370 calc R
H13 H Uiso 0.22540 1.05040 0.42280 1.000 0.0330 calc R
H15 H Uiso -0.19210 1.06640 0.42970 1.000 0.0360 calc R
H16 H Uiso -0.39790 1.14800 0.47750 1.000 0.0370 calc R
H17 H Uiso -0.51830 1.23040 0.32360 1.000 0.0360 calc R
H18 H Uiso -0.42660 1.24020 0.13350 1.000 0.0400 calc R
H19 H Uiso -0.22510 1.14890 0.08150 1.000 0.0360 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 P1 86.45(3) . . . yes
Cl1 Pd1 Cl1 180.00 . . 2_575 yes
Cl1 Pd1 P1 93.55(3) . . 2_575 yes
Cl1 Pd1 P1 93.55(3) 2_575 . . yes
P1 Pd1 P1 180.00 . . 2_575 yes
Cl1 Pd1 P1 86.45(3) 2_575 . 2_575 yes
C1 S1 C2 92.9(2) . . . yes
Pd1 P1 C7 111.76(11) . . . yes
Pd1 P1 C8 119.50(12) . . . yes
Pd1 P1 C14 112.77(11) . . . yes
C7 P1 C8 107.37(16) . . . yes
C7 P1 C14 103.46(18) . . . yes
C8 P1 C14 100.30(17) . . . yes
C4 O1 C6 112.8(3) . . . yes
C3 O2 C5 111.9(3) . . . yes
S1 C1 C4 110.8(3) . . . yes
S1 C2 C3 110.1(3) . . . yes
O2 C3 C2 124.6(4) . . . yes
O2 C3 C4 121.6(3) . . . yes
C2 C3 C4 113.8(4) . . . no
O1 C4 C1 124.3(4) . . . yes
O1 C4 C3 123.3(3) . . . yes
C1 C4 C3 112.4(4) . . . no
O2 C5 C6 111.0(3) . . . yes
O2 C5 C7 107.7(3) . . . yes
C6 C5 C7 111.6(3) . . . no
O1 C6 C5 112.9(3) . . . yes
P1 C7 C5 114.5(3) . . . yes
P1 C8 C9 117.6(3) . . . yes
P1 C8 C13 123.3(3) . . . yes
C9 C8 C13 119.1(3) . . . no
C8 C9 C10 120.3(4) . . . no
C9 C10 C11 120.0(4) . . . no
C10 C11 C12 119.8(4) . . . no
C11 C12 C13 120.6(4) . . . no
C8 C13 C12 120.1(4) . . . no
P1 C14 C15 120.6(3) . . . yes
P1 C14 C19 119.6(2) . . . yes
C15 C14 C19 119.7(3) . . . no
C14 C15 C16 121.6(3) . . . no
C15 C16 C17 118.4(3) . . . no
C16 C17 C18 120.6(4) . . . no
C17 C18 C19 120.6(4) . . . no
C14 C19 C18 119.0(3) . . . no
S1 C1 H1 125.00 . . . no
C4 C1 H1 125.00 . . . no
S1 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
O2 C5 H5 109.00 . . . no
C6 C5 H5 109.00 . . . no
C7 C5 H5 109.00 . . . no
O1 C6 H6A 109.00 . . . no
O1 C6 H6B 109.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
H6A C6 H6B 108.00 . . . no
P1 C7 H7A 109.00 . . . no
P1 C7 H7B 109.00 . . . no
C5 C7 H7A 109.00 . . . no
C5 C7 H7B 109.00 . . . no
H7A C7 H7B 108.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 121.00 . . . no
C18 C19 H19 121.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2791(16) . . yes
Pd1 P1 2.3027(15) . . yes
Pd1 Cl1 2.2791(16) . 2_575 yes
Pd1 P1 2.3027(15) . 2_575 yes
S1 C1 1.707(4) . . yes
S1 C2 1.720(4) . . yes
P1 C7 1.848(4) . . yes
P1 C8 1.822(4) . . yes
P1 C14 1.821(3) . . yes
O1 C4 1.369(5) . . yes
O1 C6 1.437(5) . . yes
O2 C3 1.384(5) . . yes
O2 C5 1.438(5) . . yes
C1 C4 1.363(6) . . no
C2 C3 1.352(6) . . no
C3 C4 1.419(6) . . no
C5 C6 1.499(6) . . no
C5 C7 1.511(6) . . no
C8 C9 1.386(6) . . no
C8 C13 1.387(5) . . no
C9 C10 1.373(7) . . no
C10 C11 1.392(6) . . no
C11 C12 1.360(6) . . no
C12 C13 1.379(5) . . no
C14 C15 1.377(5) . . no
C14 C19 1.392(5) . . no
C15 C16 1.385(6) . . no
C16 C17 1.401(5) . . no
C17 C18 1.366(6) . . no
C18 C19 1.406(6) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C5 H5 1.0000 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1 0.9500 2.5700 3.519(5) 179.00 2_565 yes
C13 H13 O2 0.9500 2.4400 3.150(5) 131.00 . yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Pd1 P1 C7 57.48(14) . . . . no
Cl1 Pd1 P1 C8 -175.99(15) . . . . no
Cl1 Pd1 P1 C14 -58.59(14) . . . . no
Cl1 Pd1 P1 C7 -122.52(14) 2_575 . . . no
Cl1 Pd1 P1 C8 4.01(15) 2_575 . . . no
Cl1 Pd1 P1 C14 121.41(14) 2_575 . . . no
C2 S1 C1 C4 0.9(3) . . . . no
C1 S1 C2 C3 -0.5(3) . . . . no
Pd1 P1 C7 C5 35.1(3) . . . . no
C8 P1 C7 C5 -97.8(3) . . . . no
C14 P1 C7 C5 156.7(3) . . . . no
Pd1 P1 C8 C9 74.2(3) . . . . no
Pd1 P1 C8 C13 -105.4(3) . . . . no
C7 P1 C8 C9 -157.3(3) . . . . no
C7 P1 C8 C13 23.2(4) . . . . no
C14 P1 C8 C9 -49.5(3) . . . . no
C14 P1 C8 C13 130.9(3) . . . . no
Pd1 P1 C14 C15 167.5(3) . . . . no
Pd1 P1 C14 C19 -15.5(3) . . . . no
C7 P1 C14 C15 46.5(3) . . . . no
C7 P1 C14 C19 -136.4(3) . . . . no
C8 P1 C14 C15 -64.3(3) . . . . no
C8 P1 C14 C19 112.8(3) . . . . no
C6 O1 C4 C1 169.5(3) . . . . no
C6 O1 C4 C3 -13.0(5) . . . . no
C4 O1 C6 C5 40.3(4) . . . . no
C5 O2 C3 C2 158.9(3) . . . . no
C5 O2 C3 C4 -21.5(4) . . . . no
C3 O2 C5 C6 47.9(4) . . . . no
C3 O2 C5 C7 170.4(3) . . . . no
S1 C1 C4 O1 176.7(3) . . . . no
S1 C1 C4 C3 -1.1(4) . . . . no
S1 C2 C3 O2 179.7(2) . . . . no
S1 C2 C3 C4 0.0(3) . . . . no
O2 C3 C4 O1 3.2(5) . . . . no
O2 C3 C4 C1 -179.0(3) . . . . no
C2 C3 C4 O1 -177.1(3) . . . . no
C2 C3 C4 C1 0.7(4) . . . . no
O2 C5 C6 O1 -59.8(4) . . . . no
C7 C5 C6 O1 -179.9(3) . . . . no
O2 C5 C7 P1 51.3(3) . . . . no
C6 C5 C7 P1 173.3(3) . . . . no
P1 C8 C9 C10 177.3(4) . . . . no
C13 C8 C9 C10 -3.1(6) . . . . no
P1 C8 C13 C12 -176.5(3) . . . . no
C9 C8 C13 C12 3.9(6) . . . . no
C8 C9 C10 C11 -0.2(7) . . . . no
C9 C10 C11 C12 2.7(7) . . . . no
C10 C11 C12 C13 -1.9(6) . . . . no
C11 C12 C13 C8 -1.4(6) . . . . no
P1 C14 C15 C16 178.3(3) . . . . no
C19 C14 C15 C16 1.2(6) . . . . no
P1 C14 C19 C18 -176.9(3) . . . . no
C15 C14 C19 C18 0.1(6) . . . . no
C14 C15 C16 C17 -0.7(6) . . . . no
C15 C16 C17 C18 -1.3(6) . . . . no
C16 C17 C18 C19 2.7(6) . . . . no
C17 C18 C19 C14 -2.1(6) . . . . no
