#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010120.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_2010120
loop_
_publ_author_name
'Nguyen-Huy Dung'
'Rodier, N.'
'Viossat, B.'
'Lancelot, J.C.'
_publ_section_title
;
 Sels de S,S'-(alcane-α,ω-diyle)bis(thiouronium). II.
 Tétrachloroplatinate(II) de
 S,S'-(butane-1,4-diyle)bis(thiouronium) monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1574
_journal_page_last               1576
_journal_paper_doi               10.1107/S010827019400168X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C6 H18 Cl4 N4 O Pt S2'
_chemical_formula_weight         563.3
_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                98.28(2)
_cell_angle_beta                 119.64(2)
_cell_angle_gamma                113.26(2)
_cell_formula_units_Z            1
_cell_length_a                   7.709(3)
_cell_length_b                   7.333(2)
_cell_length_c                   10.819(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      9.06
_cell_volume                     442.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1723
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        'non significative'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.85
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orang\'ee
_exptl_crystal_density_diffrn    2.12
_exptl_crystal_density_meas      2.16
_exptl_crystal_density_method    'flottaison dans ?'
_exptl_crystal_description       plaquette
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.7(2)
_refine_diff_density_min         -1.7(2)
_refine_ls_extinction_coef       5E-7(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1703
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1703
_reflns_number_total             1723
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1087.cif
_cod_data_source_block           pa1087a
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        442.1(4)
_cod_database_code               2010120
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
Pt Pt .0000 .0000 .0000 .03058(5)
Cl(1) Cl .2267(2) .1733(3) .2691(2) .0474(3)
Cl(2) Cl .2580(2) -.0990(3) .0220(2) .0600(3)
S S .1858(2) .3139(2) .6069(2) .0394(3)
C(1) C .2223(8) .3864(8) .7880(6) .0360(10)
C(2) C .4748(8) .4603(9) .9192(5) .0360(10)
C(11) C -.1078(8) .2223(8) .4634(6) .0310(10)
N(12) N -.2541(7) .2120(8) .4937(5) .0450(10)
N(13) N -.1730(8) .1677(8) .3195(5) .0450(10)
Ow O .7499(8) .3487(9) .7496(6) .0840(10)
H(1) H .110 .259 .785 3.8
H'(1) H .191 .498 .803 3.8
H(2) H .583 .577 .916 3.7
H'(2) H .495 .341 .905 3.7
H(12) H -.197 .270 .596 4.8
H'(12) H -.432 .145 .402 4.8
H(13) H -.061 .188 .305 4.8
H'(13) H -.314 .125 .234 4.8
H(Ow) H .803 .500 .777 7.5
H'(Ow) H .783 .332 .832 7.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pt Cl(2) . 90.65(6) yes
C(1) S C(11) . 104.3(3) yes
S C(1) C(2) . 107.1(5) yes
C(1) C(2) C(2) 2_667 110.2(6) yes
S C(11) N(12) . 123.5(4) yes
S C(11) N(13) . 115.0(6) yes
N(12) C(11) N(13) . 121.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) . . 2.3010(10) yes
Pt Cl(2) . . 2.294(2) yes
S C(1) . . 1.799(7) yes
S C(11) . . 1.734(5) yes
C(1) C(2) . . 1.520(7) yes
C(2) C(2) . 2_667 1.549(9) yes
C(11) N(12) . . 1.300(10) yes
C(11) N(13) . . 1.313(9) yes
C(1) H(1) . . 0.97 no
C(1) H'(1) . . 0.96 no
C(2) H(2) . . 0.95 no
C(2) H'(2) . . 0.95 no
Ow H(Ow) . . 0.96 no
Ow H'(Ow) . . 0.84 no
N(11) H(11) . . 0.91 no
N(11) H'(11) . . 1.04 no
N(12) H(12) . . 0.92 no
N(12) H'(12) . . 0.89 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C(11) S C(1) C(2) . 177.9(4) yes
C(1) S C(11) N(12) . -1.1(6) yes
C(1) S C(11) N(13) . 177.4(5) yes
S C(1) C(2) C(2) 2_667 176.4(4) yes
