#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003618.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_2003618
loop_
_publ_author_name
'Cao, R.'
'Hong, M.'
'Jiang, F.'
'Liu, H.'
_publ_section_title
;
 A Dinuclear Palladium Compound, [Pd₂(PPh₃)₂(SC₂H₄S)₂]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1280
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270194015076
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C40 H38 P2 Pd2 S4'
_chemical_formula_sum            'C40 H38 P2 Pd2 S4'
_chemical_formula_weight         921.75
_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_type_scat_source           IntTabIV
_cell_angle_alpha                102.96(4)
_cell_angle_beta                 97.46(3)
_cell_angle_gamma                81.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.879(5)
_cell_length_b                   17.591(7)
_cell_length_c                   10.649(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1954.9(15)
_diffrn_measurement_device       'MSC/Rigaku AFC5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7280
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type
;
empirical, \y scans before and DIFABS (Walker & Stuart, 1983) during
refinement
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.327
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5949
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Unit weights: I>3\s(I) w = 1, I<=3\s(I) w = 0'
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          5949
_reflns_number_total             7156
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1192.cif
_cod_data_source_block           ab1192a
_cod_original_cell_volume        1955(2)
_cod_database_code               2003618
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pd(1) .8837(1) .14807(7) .3391(1) 2.47(3)
Pd(2) .8811(1) .32547(7) .4034(1) 2.60(3)
S(1) .8862(4) .0788(3) .1295(4) 3.5(1)
S(2) 1.0238(4) .2251(3) .2968(4) 3.1(1)
S(3) .9103(4) .2366(3) .5418(4) 3.3(1)
S(4) .7475(5) .4062(3) .5408(5) 4.4(1)
P(1) .7251(4) .0853(2) .3722(4) 2.66(9)
P(2) .8419(4) .4044(3) .2561(4) 2.9(1)
C(1) 1.017(2) .1142(10) .072(2) 4.0(5)
C(2) 1.013(2) .2030(10) .117(2) 3.7(4)
C(3) .776(2) .2708(10) .639(2) 4.4(5)
C(4) .771(2) .3592(10) .682(2) 4.8(5)
C(111) .724(2) .0770(9) .5412(10) 2.8(4)
C(112) .616(2) .0943(10) .605(2) 3.7(4)
C(113) .622(2) .0906(10) .733(2) 4.9(6)
C(114) .734(2) .0659(10) .797(2) 5.5(6)
C(115) .843(2) .0494(10) .736(2) 5.4(6)
C(116) .838(2) .0548(10) .607(2) 4.4(5)
C(121) .574(1) .1401(9) .333(1) 2.4(3)
C(122) .570(1) .2174(10) .324(2) 3.4(4)
C(123) .456(2) .2621(10) .295(2) 4.5(5)
C(124) .347(2) .2291(10) .280(2) 4.1(5)
C(125) .350(2) .1509(10) .292(2) 4.2(5)
C(126) .462(2) .1054(10) .318(2) 3.6(4)
C(131) .714(2) -.0160(10) .275(2) 3.4(4)
C(132) .661(2) -.0243(10) .145(2) 4.2(5)
C(133) .660(2) -.0991(10) .067(2) 5.3(6)
C(134) .710(2) -.1639(10) .115(2) 6.2(7)
C(135) .760(3) -.1566(10) .238(3) 7.2(8)
C(136) .763(2) -.0805(10) .323(2) 5.2(6)
C(211) .982(2) .4071(9) .175(2) 3.6(4)
C(212) .979(2) .3935(10) .041(2) 5.0(6)
C(213) 1.093(3) .3916(10) -.011(2) 6.5(7)
C(214) 1.201(2) .4053(10) .066(3) 6.5(7)
C(215) 1.204(2) .4194(10) .199(3) 5.8(7)
C(216) 1.093(2) .4202(10) .255(2) 4.3(5)
C(221) .722(2) .3723(10) .122(2) 3.3(4)
C(222) .693(2) .2943(10) .101(2) 3.7(4)
C(223) .601(2) .2685(10) -.000(2) 5.1(6)
C(224) .542(2) .3186(10) -.077(2) 5.1(6)
C(225) .570(2) .3939(10) -.055(2) 5.0(5)
C(226) .661(2) .4226(10) .044(2) 4.2(5)
C(231) .780(2) .5082(9) .3134(10) 3.1(4)
C(232) .655(2) .5242(10) .342(2) 4.1(5)
C(233) .606(2) .6019(10) .387(2) 4.7(5)
C(234) .679(2) .6612(10) .404(2) 4.7(5)
C(235) .803(2) .6458(10) .377(2) 4.7(5)
C(236) .856(2) .5678(10) .333(2) 3.7(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Pd(1) S(2) 88.6(2) yes
S(1) Pd(1) S(3) 167.4(2) yes
S(1) Pd(1) P(1) 91.6(2) yes
S(2) Pd(1) S(3) 78.9(2) yes
S(2) Pd(1) P(1) 172.0(2) yes
S(3) Pd(1) P(1) 100.8(2) yes
S(2) Pd(2) S(3) 78.8(2) yes
S(2) Pd(2) S(4) 167.4(2) yes
S(2) Pd(2) P(2) 99.9(2) yes
Pd(2) S(3) C(3) 101.9(7) yes
S(3) Pd(2) S(4) 88.7(2) yes
S(3) Pd(2) P(2) 174.8(2) yes
S(4) Pd(2) P(2) 92.8(2) yes
Pd(1) S(1) C(1) 103.0(5) yes
Pd(1) S(2) Pd(2) 80.80(10) yes
Pd(1) S(2) C(2) 103.0(6) yes
Pd(2) S(2) C(2) 119.1(6) yes
Pd(1) S(3) Pd(2) 80.20(10) yes
Pd(1) S(3) C(3) 119.5(7) yes
Pd(2) S(4) C(4) 102.4(6) yes
Pd(2) Pd(1) S(1) 120.90(10) no
Pd(2) Pd(1) S(2) 50.1(2) no
Pd(2) Pd(1) S(3) 49.50(10) no
Pd(2) Pd(1) P(1) 123.8(2) no
Pd(1) Pd(2) S(2) 49.10(10) no
Pd(1) Pd(2) S(3) 50.3(2) no
Pd(1) Pd(2) S(4) 122.0(2) no
Pd(1) Pd(2) P(2) 125.1(2) no
Pd(1) P(1) C(111) 114.1(6) no
Pd(1) P(1) C(121) 110.3(6) no
Pd(1) P(1) C(131) 117.2(7) no
C(111) P(1) C(121) 104.9(7) no
C(111) P(1) C(131) 104.9(8) no
C(121) P(1) C(131) 104.4(7) no
Pd(2) P(2) C(211) 112.5(6) no
Pd(2) P(2) C(221) 113.5(6) no
Pd(2) P(2) C(231) 117.9(6) no
C(211) P(2) C(221) 104.8(8) no
C(211) P(2) C(231) 105.5(8) no
C(221) P(2) C(231) 101.3(7) no
S(1) C(1) C(2) 111.0(10) no
S(2) C(2) C(1) 107.0(10) no
S(3) C(3) C(4) 107(2) no
S(4) C(4) C(3) 111.0(10) no
P(1) C(111) C(112) 123.0(10) no
P(1) C(111) C(116) 117.0(10) no
C(112) C(111) C(116) 120(2) no
C(111) C(112) C(113) 121(2) no
C(112) C(113) C(114) 121(3) no
C(113) C(114) C(115) 121(2) no
C(114) C(115) C(116) 120(2) no
C(111) C(116) C(115) 119(2) no
P(1) C(121) C(122) 119.0(10) no
P(1) C(121) C(126) 121.0(10) no
C(122) C(121) C(126) 120.0(10) no
C(121) C(122) C(123) 121(2) no
C(122) C(123) C(124) 119(2) no
C(123) C(124) C(125) 120(2) no
C(124) C(125) C(126) 121(2) no
C(121) C(126) C(125) 118(2) no
P(1) C(131) C(132) 118.0(10) no
P(1) C(131) C(136) 121.0(10) no
C(132) C(131) C(136) 120(2) no
C(131) C(132) C(133) 119(2) no
C(132) C(133) C(134) 121(2) no
C(133) C(134) C(135) 121(3) no
C(134) C(135) C(136) 121(2) no
C(131) C(136) C(135) 118(3) no
P(2) C(211) C(212) 122.0(10) no
P(2) C(211) C(216) 118.0(10) no
C(212) C(211) C(216) 121(2) no
C(211) C(212) C(213) 118(2) no
C(212) C(213) C(214) 123(2) no
C(213) C(214) C(215) 120(2) no
C(214) C(215) C(216) 119(2) no
C(211) C(216) C(215) 120(2) no
P(2) C(221) C(222) 118.0(10) no
P(2) C(221) C(226) 122.0(10) no
C(222) C(221) C(226) 121(2) no
C(221) C(222) C(223) 119(2) no
C(222) C(223) C(224) 121(3) no
C(223) C(224) C(225) 120(2) no
C(224) C(225) C(226) 122(2) no
C(221) C(226) C(225) 118(2) no
P(2) C(231) C(232) 118.0(10) no
P(2) C(231) C(236) 121.0(10) no
C(232) C(231) C(236) 121(2) no
C(231) C(232) C(233) 119(2) no
C(232) C(233) C(234) 120(2) no
C(233) C(234) C(235) 121(2) no
C(234) C(235) C(236) 120(2) no
C(231) C(236) C(235) 119(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Pd(2) 3.038(2) yes
Pd(1) S(1) 2.292(4) yes
Pd(1) S(2) 2.327(5) yes
Pd(1) S(3) 2.372(4) yes
Pd(1) P(1) 2.281(5) yes
Pd(2) S(2) 2.362(4) yes
Pd(2) S(3) 2.342(6) yes
Pd(2) S(4) 2.300(6) yes
Pd(2) P(2) 2.281(5) yes
S(1) C(1) 1.86(2) yes
S(2) C(2) 1.86(2) yes
S(3) C(3) 1.86(3) yes
S(4) C(4) 1.85(2) yes
C(1) C(2) 1.52(3) yes
C(3) C(4) 1.52(3) yes
P(1) C(111) 1.85(2) no
P(1) C(121) 1.830(10) no
P(1) C(131) 1.86(2) no
P(2) C(211) 1.86(3) no
P(2) C(221) 1.85(2) no
P(2) C(231) 1.85(2) no
C(111) C(112) 1.40(3) no
C(111) C(116) 1.40(2) no
C(112) C(113) 1.38(3) no
C(113) C(114) 1.38(3) no
C(114) C(115) 1.39(4) no
C(115) C(116) 1.39(3) no
C(121) C(122) 1.38(3) no
C(121) C(126) 1.42(2) no
C(122) C(123) 1.40(2) no
C(123) C(124) 1.37(3) no
C(124) C(125) 1.40(3) no
C(125) C(126) 1.39(2) no
C(131) C(132) 1.41(2) no
C(131) C(136) 1.36(3) no
C(132) C(133) 1.39(3) no
C(133) C(134) 1.37(3) no
C(134) C(135) 1.33(4) no
C(135) C(136) 1.44(3) no
C(211) C(212) 1.40(3) no
C(211) C(216) 1.40(2) no
C(212) C(213) 1.40(4) no
C(213) C(214) 1.36(3) no
C(214) C(215) 1.39(4) no
C(215) C(216) 1.41(3) no
C(221) C(222) 1.42(3) no
C(221) C(226) 1.40(3) no
C(222) C(223) 1.41(3) no
C(223) C(224) 1.37(3) no
C(224) C(225) 1.37(3) no
C(225) C(226) 1.41(3) no
C(231) C(232) 1.40(3) no
C(231) C(236) 1.39(3) no
C(232) C(233) 1.39(3) no
C(233) C(234) 1.37(3) no
C(234) C(235) 1.39(3) no
C(235) C(236) 1.41(2) no
