#------------------------------------------------------------------------------
#$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003394.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_2003394
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	628
_journal_page_last    	629
_publ_section_title
;
Isotypie Entre les Structures Cristallines des T\'etrachlorocuprate(II)
et T\'etrachloropalladate(II) de S,S'-(Octane-1,8-diyle)bis(thiouronium)
;
_chemical_formula_moiety    	'C10 H24 N4 S2,Cl4 Pd1'
_chemical_formula_sum    	'C10 H24 Cl4 N4 Pd1 S2'
_chemical_formula_weight    	512.67
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.799(1)
_cell_length_b    	8.132(2)
_cell_length_c    	8.823(1)
_cell_angle_alpha    	99.48(1)
_cell_angle_beta    	93.84(1)
_cell_angle_gamma    	117.02(2)
_cell_volume    	485.3(3)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.75
_exptl_crystal_density_meas    	1.76
_diffrn_radiation_type    	'MoK\=\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	7.47
_cell_measurement_theta_max    	14.34
_exptl_absorpt_coefficient_mu    	1.705
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Aiguille'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.12
_exptl_crystal_size_min    	0.08
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	"Jaune orang\'e"
_chemical_compound_source
; \'evaporation d'une solution aqueuse
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1897
_reflns_number_total    	1897
_reflns_number_observed    	1654
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	26
_diffrn_reflns_limit_h_min    	-9
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	-10
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	'4.4 (correction de d\'ecroissance)'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.023
_refine_ls_wR_factor_obs    	0.029
_refine_ls_goodness_of_fit_obs    	1.17
_refine_ls_number_reflns    	1654
_refine_ls_number_parameters    	101
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/(1 + 0.01F)'
_refine_ls_shift/esd_max    	<0.01
_refine_diff_density_max    	0.39(7)
_refine_diff_density_min    	-0.44(7)
_refine_ls_extinction_method    	'Stout & Jensen (1968)'
_refine_ls_extinction_coef    	3.5E-7(4)
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Pd .0000 .0000 .0000 .02983(6)
    Cl(1) .2450(1) .30511(9) .0112(1) .0406(2)
    Cl(2) .2165(1) -.0591(1) .1419(1) .0458(2)
    S .1129(1) -.2365(1) .6690(1) .0503(2)
    N(12) .0308(4) -.5200(4) .7977(4) .0603(8)
    N(13) .3553(4) -.3116(4) .8402(3) .0480(6)
    C(1) .3310(4) -.0129(4) .6940(4) .0397(6)
    C(2) .2807(4) .1039(4) .5984(4) .0410(6)
    C(3) .4584(4) .2920(4) .6012(4) .0413(8)
    C(4) .4111(4) .4062(4) .5000(4) .0400(6)
    C(11) .1764(4) -.3625(4) .7807(4) .0407(6)
    H(1) .436 -.031 .658 4.1
    H(1') .372 .051 .802 4.1
    H(2) .181 .127 .640 4.3
    H(2') .230 .033 .493 4.3
    H(3) .560 .269 .564 4.3
    H(3') .506 .364 .706 4.3
    H(4) .375 .332 .389 4.2
    H(4') .291 .416 .527 4.2
    H(12) .043 -.582 .861 6.4
    H(12') -.082 -.541 .750 6.4
    H(13) .457 -.209 .832 4.8
    H(13') .375 -.375 .916 4.8