#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:17:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179808 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/04/7010456.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_7010456
loop_
_publ_author_name
'Abbati, G. Luca'
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Devillanova, Francesco A.'
'Fabretti, Antonio C.'
'Garau, Alessandra'
'Isaia, Francesco'
'Lippolis, Vito'
'Verani, Gaetano'
_publ_section_title
;
 Oxidation of palladium powder by the adduct
 Ph2P(S)NHP(S)Ph2·I2. Crystal structure of PdL2
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1105
_journal_paper_doi               10.1039/b009286j
_journal_year                    2001
_chemical_compound_source        Synthesis
_chemical_formula_moiety         '[Pd(C24H20P2S2N)2]'
_chemical_formula_sum            'C48 H40 N2 P4 Pd S4'
_chemical_formula_weight         1003.41
_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-93
_cell_angle_alpha                112.140(10)
_cell_angle_beta                 100.220(10)
_cell_angle_gamma                105.204(11)
_cell_formula_units_Z            1
_cell_length_a                   8.8384(10)
_cell_length_b                   11.516(2)
_cell_length_c                   13.328(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.88
_cell_measurement_theta_min      6.53
_cell_volume                     1153.2(3)
_computing_cell_refinement       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ZORTEP (Szolnai, 1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et. al, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4 automatic diffractometer'
_diffrn_measurement_method       'omega-2theta scan'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4550
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            'Ambered red'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'Elonged blocks'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0389
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          4385
_reflns_number_total             4385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009286j.txt
_cod_data_source_block           135dv
_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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1153.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.5000 0.5000 1.0000 0.02445(10) Uani 1 d S .
P1 P 0.62200(10) 0.82831(8) 1.17169(7) 0.0287(2) Uani 1 d . .
P2 P 0.58443(10) 0.68354(8) 1.29906(7) 0.0276(2) Uani 1 d . .
S1 S 0.41271(10) 0.68416(8) 1.05006(7) 0.0309(2) Uani 1 d . .
S2 S 0.58747(11) 0.51159(8) 1.18046(7) 0.0347(2) Uani 1 d . .
N1 N 0.6635(3) 0.8188(3) 1.2893(2) 0.0335(6) Uani 1 d . .
C1A C 0.5922(4) 0.9857(3) 1.2026(3) 0.0332(7) Uani 1 d . .
C2A C 0.6576(6) 1.0739(4) 1.1616(4) 0.0570(11) Uani 1 d . .
C3A C 0.6211(7) 1.1881(5) 1.1843(5) 0.0698(14) Uani 1 d . .
C4A C 0.5192(7) 1.2154(4) 1.2475(4) 0.0655(14) Uani 1 d . .
C5A C 0.4526(8) 1.1301(5) 1.2887(4) 0.074(2) Uani 1 d . .
C6A C 0.4910(7) 1.0164(5) 1.2682(4) 0.0611(12) Uani 1 d . .
C1B C 0.7924(4) 0.8264(3) 1.1145(3) 0.0359(7) Uani 1 d . .
C2B C 0.7863(6) 0.8304(5) 1.0120(4) 0.0507(10) Uani 1 d . .
C3B C 0.9153(7) 0.8234(5) 0.9672(5) 0.0691(14) Uani 1 d . .
C4B C 1.0483(7) 0.8083(6) 1.0242(6) 0.076(2) Uani 1 d . .
C5B C 1.0538(7) 0.8003(6) 1.1227(6) 0.079(2) Uani 1 d . .
C6B C 0.9278(5) 0.8105(5) 1.1703(4) 0.0523(10) Uani 1 d . .
C1C C 0.7077(4) 0.7058(3) 1.4332(3) 0.0312(7) Uani 1 d . .
C2C C 0.8408(5) 0.8227(4) 1.5025(3) 0.0468(9) Uani 1 d . .
C3C C 0.9410(6) 0.8346(5) 1.6016(3) 0.0594(12) Uani 1 d . .
C4C C 0.9068(6) 0.7292(6) 1.6304(4) 0.0651(13) Uani 1 d . .
C5C C 0.7731(7) 0.6144(6) 1.5619(4) 0.0661(13) Uani 1 d . .
C6C C 0.6732(5) 0.6023(4) 1.4642(3) 0.0486(9) Uani 1 d . .
C1D C 0.3790(4) 0.6611(4) 1.3109(3) 0.0360(7) Uani 1 d . .
C2D C 0.2406(5) 0.5543(5) 1.2328(4) 0.0506(10) Uani 1 d . .
C3D C 0.0874(6) 0.5442(6) 1.2468(5) 0.0679(14) Uani 1 d . .
C4D C 0.0711(7) 0.6390(7) 1.3384(6) 0.078(2) Uani 1 d . .
C5D C 0.2066(8) 0.7463(7) 1.4168(6) 0.089(2) Uani 1 d . .
C6D C 0.3612(6) 0.7591(5) 1.4033(4) 0.0615(12) Uani 1 d . .
H2A H 0.7412(60) 1.0655(47) 1.1254(40) 0.074(15) Uiso 1 d . .
H3A H 0.6645(78) 1.2496(66) 1.1601(53) 0.122(23) Uiso 1 d . .
H4A H 0.4939(55) 1.2845(48) 1.2566(38) 0.067(14) Uiso 1 d . .
H5A H 0.3758(61) 1.1403(51) 1.3266(43) 0.081(16) Uiso 1 d . .
H6A H 0.4486(64) 0.9603(54) 1.2995(45) 0.090(17) Uiso 1 d . .
H2B H 0.6973(54) 0.8308(43) 0.9779(36) 0.055(13) Uiso 1 d . .
H3B H 0.9050(55) 0.8279(44) 0.9001(39) 0.064(14) Uiso 1 d . .
H4B H 1.1358(64) 0.7988(51) 0.9918(43) 0.085(16) Uiso 1 d . .
H5B H 1.1393(58) 0.7903(46) 1.1613(39) 0.064(14) Uiso 1 d . .
H6B H 0.9249(53) 0.8079(44) 1.2334(37) 0.055(13) Uiso 1 d . .
H2C H 0.8624(45) 0.8911(39) 1.4813(31) 0.042(11) Uiso 1 d . .
H3C H 1.0282(54) 0.9152(46) 1.6470(37) 0.061(13) Uiso 1 d . .
H4C H 0.9774(68) 0.7363(56) 1.6980(49) 0.102(19) Uiso 1 d . .
H5C H 0.7568(67) 0.5489(55) 1.5769(46) 0.090(19) Uiso 1 d . .
H6C H 0.5789(58) 0.5276(48) 1.4171(39) 0.069(14) Uiso 1 d . .
H2D H 0.2483(48) 0.4887(41) 1.1724(34) 0.046(11) Uiso 1 d . .
H3D H -0.0049(63) 0.4711(50) 1.1925(41) 0.075(16) Uiso 1 d . .
H4D H -0.0421(93) 0.6266(73) 1.3489(62) 0.155(28) Uiso 1 d . .
H5D H 0.1962(70) 0.8117(57) 1.4836(47) 0.098(19) Uiso 1 d . .
H6D H 0.4521(56) 0.8294(46) 1.4526(39) 0.063(14) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'
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_3
_geom_angle_publ_flag
S2 Pd1 S2 180.0 . 2_667 ?
S2 Pd1 S1 81.29(3) . 2_667 ?
S2 Pd1 S1 98.71(3) 2_667 2_667 ?
S2 Pd1 S1 98.71(3) . . ?
S2 Pd1 S1 81.29(3) 2_667 . ?
S1 Pd1 S1 180.0 2_667 . ?
N1 P1 C1A 106.94(15) . . ?
N1 P1 C1B 109.9(2) . . ?
C1A P1 C1B 109.6(2) . . ?
N1 P1 S1 115.59(11) . . ?
C1A P1 S1 105.90(12) . . ?
C1B P1 S1 108.75(12) . . ?
N1 P2 C1C 106.0(2) . . ?
N1 P2 C1D 111.8(2) . . ?
C1C P2 C1D 105.26(15) . . ?
N1 P2 S2 117.27(11) . . ?
C1C P2 S2 105.15(11) . . ?
C1D P2 S2 110.33(13) . . ?
P1 S1 Pd1 99.34(4) . . ?
P2 S2 Pd1 109.33(4) . . ?
P2 N1 P1 122.2(2) . . ?
C2A C1A C6A 118.0(3) . . ?
C2A C1A P1 124.6(3) . . ?
C6A C1A P1 117.3(3) . . ?
C3A C2A C1A 120.7(4) . . ?
C4A C3A C2A 120.4(4) . . ?
C5A C4A C3A 120.2(4) . . ?
C4A C5A C6A 119.9(5) . . ?
C1A C6A C5A 120.8(4) . . ?
C2B C1B C6B 118.7(4) . . ?
C2B C1B P1 121.5(3) . . ?
C6B C1B P1 119.6(3) . . ?
C1B C2B C3B 120.8(5) . . ?
C4B C3B C2B 119.4(5) . . ?
C5B C4B C3B 120.5(5) . . ?
C4B C5B C6B 120.9(5) . . ?
C5B C6B C1B 119.7(5) . . ?
C2C C1C C6C 119.5(3) . . ?
C2C C1C P2 120.6(3) . . ?
C6C C1C P2 119.8(3) . . ?
C1C C2C C3C 119.9(4) . . ?
C4C C3C C2C 120.0(4) . . ?
C5C C4C C3C 119.7(4) . . ?
C4C C5C C6C 120.6(5) . . ?
C5C C6C C1C 120.4(4) . . ?
C2D C1D C6D 118.6(4) . . ?
C2D C1D P2 123.6(3) . . ?
C6D C1D P2 117.7(3) . . ?
C1D C2D C3D 120.5(5) . . ?
C4D C3D C2D 120.6(5) . . ?
C3D C4D C5D 119.9(5) . . ?
C4D C5D C6D 120.3(5) . . ?
C5D C6D C1D 120.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.3333(8) . ?
Pd1 S2 2.3333(8) 2_667 ?
Pd1 S1 2.3478(8) 2_667 ?
Pd1 S1 2.3478(8) . ?
P1 N1 1.597(3) . ?
P1 C1A 1.803(3) . ?
P1 C1B 1.806(3) . ?
P1 S1 2.0255(13) . ?
P2 N1 1.595(3) . ?
P2 C1C 1.807(3) . ?
P2 C1D 1.809(3) . ?
P2 S2 2.0258(11) . ?
C1A C2A 1.374(5) . ?
C1A C6A 1.378(5) . ?
C2A C3A 1.372(6) . ?
C3A C4A 1.355(7) . ?
C4A C5A 1.354(7) . ?
C5A C6A 1.379(6) . ?
C1B C2B 1.377(5) . ?
C1B C6B 1.386(5) . ?
C2B C3B 1.384(6) . ?
C3B C4B 1.371(8) . ?
C4B C5B 1.344(8) . ?
C5B C6B 1.385(6) . ?
C1C C2C 1.377(5) . ?
C1C C6C 1.382(5) . ?
C2C C3C 1.390(6) . ?
C3C C4C 1.383(7) . ?
C4C C5C 1.366(7) . ?
C5C C6C 1.372(6) . ?
C1D C2D 1.374(6) . ?
C1D C6D 1.389(6) . ?
C2D C3D 1.380(6) . ?
C3D C4D 1.358(8) . ?
C4D C5D 1.363(9) . ?
C5D C6D 1.387(7) . ?
