#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003618.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_2003618
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1280
_journal_page_last    	1282
_publ_section_title
;
A Dinuclear Palladium Compound, Pd~2~(PPh~3~)~2~(SC~2~H~4~S)~2~
;
_chemical_formula_moiety    	'C40 H38 P2 Pd2 S4'
_chemical_formula_sum    	'C40 H38 P2 Pd2 S4'
_chemical_formula_weight    	921.75
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	10.879(5)
_cell_length_b    	17.591(7)
_cell_length_c    	10.649(5)
_cell_angle_alpha    	102.96(4)
_cell_angle_beta    	97.46(3)
_cell_angle_gamma    	81.64(3)
_cell_volume    	1955(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.566
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	20
_cell_measurement_theta_min    	9
_cell_measurement_theta_max    	12
_exptl_absorpt_coefficient_mu    	1.2213
_cell_measurement_temperature    	296
_exptl_crystal_description    	'rectangular'
_exptl_crystal_size_max    	0.65
_exptl_crystal_size_mid    	0.55
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'violet'
_chemical_compound_source    	?
_diffrn_measurement_device    	'MSC/Rigaku AFC5R'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type
;
empirical, \y scans before and DIFABS (Walker & Stuart, 1983) during
refinement
;
_exptl_absorpt_correction_T_min    	0.823
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	7280
_reflns_number_total    	7156
_reflns_number_observed    	5949
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.023
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	-20
_diffrn_reflns_limit_k_max    	20
_diffrn_reflns_limit_l_min    	-12
_diffrn_reflns_limit_l_max    	12
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	250
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.041
_refine_ls_wR_factor_obs    	0.047
_refine_ls_goodness_of_fit_obs    	3.327
_refine_ls_number_reflns    	5949
_refine_ls_number_parameters    	433
_refine_ls_hydrogen_treatment    	'H atoms not located'
_refine_ls_weighting_scheme    	'Unit weights: I>3\s(I) w = 1, I<=3\s(I) w = 0'
_refine_ls_shift/esd_max    	0.08
_refine_diff_density_max    	0.78
_refine_diff_density_min    	-0.53
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
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)
_cod_database_code 2003618