#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003548.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_2003548
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1099
_journal_page_last    	1102
_publ_section_title
;
trans-Dichlorobis(7-thiabicyclo[2.2.1]heptane)palladium(II) and
trans-Dichlorobis(7-thiabicyclo[2.2.1]heptane)platinum(II)
;
_chemical_formula_sum    	'C12 H20 Cl2 Pt S2'
_chemical_formula_weight    	494.41
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	7.934(3)
_cell_length_b    	11.759(3)
_cell_length_c    	8.256(2)
_cell_angle_alpha    	90
_cell_angle_beta    	94.94(1)
_cell_angle_gamma    	90
_cell_volume    	767.4(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	2.140
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	9.703
_cell_measurement_temperature    	295(1)
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.20
_exptl_crystal_size_mid    	0.16
_exptl_crystal_size_min    	0.13
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'lemon yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'DIFABS (Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min    	0.809
_exptl_absorpt_correction_T_max    	1.0
_diffrn_reflns_number    	1880
_reflns_number_total    	1759
_reflns_number_observed    	1351
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.013
_diffrn_reflns_theta_max    	27
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	-10
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	200
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.035
_refine_ls_wR_factor_obs    	0.050
_refine_ls_goodness_of_fit_obs    	3.63
_refine_ls_number_reflns    	1351
_refine_ls_number_parameters    	80
_refine_ls_hydrogen_treatment    	'H atoms riding with C---H = 0.95\%A'
_refine_ls_weighting_scheme    	'w = 1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.00
_refine_diff_density_max    	0.80
_refine_diff_density_min    	-1.45
_refine_ls_extinction_method    	'secondary'
_refine_ls_extinction_coef    	2.574E-6
_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
    Pt(1) 0 0 0 1.96(1)
    Cl(1) 0.2563(3) 0.0228(2) 0.1491(3) 3.82(5)
    S(1) 0.1400(3) -0.0297(2) -0.2270(2) 2.86(4)
    C(1) 0.3077(9) -0.1367(7) -0.1855(10) 3.9(2)
    C(2) 0.2128(13) -0.2371(7) -0.1270(10) 4.4(2)
    C(3) 0.0483(11) -0.2442(6) -0.2345(11) 3.7(2)
    C(4) 0.0508(9) -0.1458(6) -0.3523(9) 3.0(2)
    C(5) 0.1873(11) -0.1635(7) -0.4675(10) 4.0(2)
    C(6) 0.3542(12) -0.1572(9) -0.3607(13) 5.4(3)
    H(1) 0.3992 -0.1121 -0.1118 4.4219
    H(2) 0.2767 -0.3047 -0.1364 4.9720
    H(3) 0.1903 -0.2266 -0.0167 4.9720
    H(4) 0.0415 -0.3144 -0.2918 4.1162
    H(5) -0.0456 -0.2377 -0.1709 4.1162
    H(6) -0.0572 -0.1288 -0.4060 3.3018
    H(7) 0.1752 -0.2358 -0.5189 4.5283
    H(8) 0.1824 -0.1057 -0.5482 4.5283
    H(9) 0.4217 -0.0962 -0.3946 6.1356
    H(10) 0.4153 -0.2265 -0.3664 6.1356
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Pt(1) 0.0227(3) -0.0002(1) 0.0072(2) 0.0188(3) -0.0024(1) 0.0340(3)
    Cl(1) 0.029(1) 0.0021(9) 0.0006(9) 0.061(1) -0.014(1) 0.054(1)
    S(1) 0.043(1) -0.0040(8) 0.0184(9) 0.0222(8) -0.0011(8) 0.046(1)
    C(1) 0.022(4) 0.011(3) 0.001(4) 0.069(6) -0.029(4) 0.057(5)
    C(2) 0.081(6) 0.031(4) 0.011(5) 0.036(4) 0.001(4) 0.049(5)
    C(3) 0.059(5) -0.008(3) 0.015(4) 0.026(4) -0.009(3) 0.056(5)
    C(4) 0.036(4) 0.003(3) 0.004(3) 0.043(4) -0.012(3) 0.034(4)
    C(5) 0.062(6) 0.009(4) 0.011(4) 0.054(5) -0.007(4) 0.037(5)
    C(6) 0.054(6) -0.006(5) 0.040(6) 0.079(7) -0.031(6) 0.078(7)