#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016196.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_2016196
loop_
_publ_author_name
'Hansson, Christian'
'Oskarsson, Åke'
_publ_section_title
;
 cis-Bis(dimethyl sulfide)dinitratoplatinum(II) at 295 and 150K
;
_journal_coeditor_code           GG3113
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m465
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270107040504
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (N O3)2 (C2 H6 S)2]'
_chemical_formula_moiety         'C4 H12 N2 O6 Pt S2'
_chemical_formula_sum            'C4 H12 N2 O6 Pt S2'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
cis-Bis(dimethyl sulfide)dinitratoplatinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.402(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0762(11)
_cell_length_b                   9.5937(5)
_cell_length_c                   16.1552(11)
_cell_measurement_reflns_used    23666
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.12
_cell_volume                     2390.2(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2000) and Mercury (Macrae et al.,  2006)'
_computing_publication_material
;
CRYSTALS (Betteridge et al.,  2003) and
enCIFer (Allen et al.,  2004)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23666
_diffrn_reflns_theta_full        27.672
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.100
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.819
_refine_diff_density_min         -2.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4952
_reflns_number_total             8172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3113.cif
_cod_data_source_block           I_295
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016196
_cod_database_fobs_code          2016196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pt Pt1 0.530260(15) 0.19879(2) 0.703893(17) 0.03630(8) Uani d . 1
Pt Pt2 0.479054(16) 0.81396(2) 0.817802(18) 0.03862(8) Uani d . 1
S S1 0.63233(11) 0.22669(17) 0.82966(11) 0.0432(4) Uani d . 1
S S2 0.62488(11) 0.23766(18) 0.62786(12) 0.0451(4) Uani d . 1
S S3 0.34117(13) 0.77331(2) 0.74531(14) 0.0545(5) Uani d . 1
S S4 0.44828(14) 0.79986(19) 0.94622(14) 0.0555(5) Uani d . 1
O O1 0.4330(3) 0.1503(5) 0.5962(3) 0.0511(12) Uani d . 1
O O2 0.3024(4) 0.1894(6) 0.5220(4) 0.0747(19) Uani d . 1
O O3 0.3763(5) 0.3513(7) 0.6005(5) 0.108(3) Uani d . 1
O O4 0.4451(4) 0.1553(6) 0.7729(4) 0.0627(15) Uani d . 1
O O5 0.3690(4) 0.2298(7) 0.8562(5) 0.084(2) Uani d . 1
O O6 0.4595(4) 0.3696(6) 0.8231(4) 0.0679(16) Uani d . 1
O O7 0.6027(3) 0.8646(5) 0.8870(4) 0.0613(15) Uani d . 1
O O8 0.7241(4) 0.8080(6) 0.9720(5) 0.080(2) Uani d . 1
O O9 0.6225(4) 0.6565(7) 0.9391(5) 0.0772(19) Uani d . 1
O O10 0.5134(4) 0.8470(6) 0.7078(4) 0.0631(15) Uani d . 1
O O11 0.5835(5) 0.7754(8) 0.6180(5) 0.090(2) Uani d . 1
O O12 0.5775(7) 0.6506(8) 0.7226(6) 0.133(4) Uani d . 1
N N1 0.3675(4) 0.2352(7) 0.5721(4) 0.0526(16) Uani d . 1
N N2 0.4229(4) 0.2579(8) 0.8192(4) 0.0540(16) Uani d . 1
N N3 0.6510(4) 0.7709(7) 0.9349(4) 0.0483(14) Uani d . 1
N N4 0.5619(5) 0.7555(8) 0.6814(4) 0.0604(18) Uani d . 1
C C1 0.6837(5) 0.3915(7) 0.8294(5) 0.060(2) Uani d . 1
H H1A 0.6429 0.4648 0.8289 0.090 Uiso calc R 1
H H1B 0.7038 0.3988 0.7790 0.090 Uiso calc R 1
H H1C 0.7320 0.3997 0.8801 0.090 Uiso calc R 1
C C2 0.7210(4) 0.1124(7) 0.8308(5) 0.0529(19) Uani d . 1
H H2A 0.7023 0.0173 0.8306 0.079 Uiso calc R 1
H H2B 0.7678 0.1294 0.8818 0.079 Uiso calc R 1
H H2C 0.7403 0.1293 0.7806 0.079 Uiso calc R 1
C C3 0.5843(6) 0.3866(8) 0.5626(6) 0.067(2) Uani d . 1
H H3A 0.5897 0.4675 0.5986 0.100 Uiso calc R 1
H H3B 0.5244 0.3721 0.5321 0.100 Uiso calc R 1
H H3C 0.6171 0.4001 0.5219 0.100 Uiso calc R 1
C C4 0.6083(6) 0.1054(8) 0.5471(5) 0.062(2) Uani d . 1
H H4A 0.6281 0.0175 0.5739 0.093 Uiso calc R 1
H H4B 0.6403 0.1283 0.5070 0.093 Uiso calc R 1
H H4C 0.5477 0.0992 0.5171 0.093 Uiso calc R 1
C C5 0.3409(6) 0.6328(8) 0.6760(6) 0.077(3) Uani d . 1
H H5A 0.3576 0.5492 0.7092 0.115 Uiso calc R 1
H H5B 0.3811 0.6509 0.6432 0.115 Uiso calc R 1
H H5C 0.2837 0.6213 0.6374 0.115 Uiso calc R 1
C C6 0.3078(5) 0.9117(7) 0.6719(5) 0.063(2) Uani d . 1
H H6A 0.3049 0.9959 0.7030 0.095 Uiso calc R 1
H H6B 0.2517 0.8914 0.6334 0.095 Uiso calc R 1
H H6C 0.3488 0.9234 0.6391 0.095 Uiso calc R 1
C C7 0.4072(6) 0.6304(8) 0.9534(6) 0.067(2) Uani d . 1
H H7A 0.4519 0.5628 0.9560 0.100 Uiso calc R 1
H H7B 0.3591 0.6128 0.9036 0.100 Uiso calc R 1
H H7C 0.3882 0.6236 1.0045 0.100 Uiso calc R 1
C C8 0.3604(6) 0.9110(8) 0.9430(6) 0.079(3) Uani d . 1
H H8A 0.3776 1.0060 0.9392 0.118 Uiso calc R 1
H H8B 0.3427 0.8988 0.9946 0.118 Uiso calc R 1
H H8C 0.3129 0.8888 0.8936 0.118 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Pt1 O4 87.0(2) n
O1 Pt1 S1 172.51(15) n
O4 Pt1 S1 87.80(19) n
O1 Pt1 S2 92.65(15) n
O4 Pt1 S2 177.75(16) n
S1 Pt1 S2 92.33(6) n
O10 Pt2 O7 88.8(2) n
O10 Pt2 S3 92.48(17) n
O7 Pt2 S3 175.96(16) n
O10 Pt2 S4 173.59(19) n
O7 Pt2 S4 86.74(18) n
S3 Pt2 S4 91.64(8) n
C1 S1 C2 100.1(4) n
C1 S1 Pt1 108.9(3) n
C2 S1 Pt1 108.2(3) n
C4 S2 C3 100.5(4) n
C4 S2 Pt1 107.4(3) n
C3 S2 Pt1 105.4(3) n
C5 S3 C6 101.8(4) n
C5 S3 Pt2 107.1(3) n
C6 S3 Pt2 106.7(3) n
C8 S4 C7 104.3(4) n
C8 S4 Pt2 108.5(3) n
C7 S4 Pt2 107.2(3) n
N2 O4 Pt1 118.6(5) n
N1 O1 Pt1 118.3(4) n
N4 O10 Pt2 120.6(5) n
N3 O7 Pt2 119.3(4) n
O5 N2 O6 124.9(7) n
O5 N2 O4 116.8(7) n
O6 N2 O4 118.3(6) n
O11 N4 O12 123.4(8) n
O11 N4 O10 121.0(7) n
O12 N4 O10 115.5(7) n
O9 N3 O8 125.0(7) n
O9 N3 O7 119.7(6) n
O8 N3 O7 115.3(7) n
O3 N1 O2 125.5(7) n
O3 N1 O1 118.0(6) n
O2 N1 O1 116.6(6) n
S1 C1 H1A 109.5 n
S1 C1 H1B 109.5 n
H1A C1 H1B 109.5 n
S1 C1 H1C 109.5 n
H1A C1 H1C 109.5 n
H1B C1 H1C 109.5 n
S1 C2 H2A 109.5 n
S1 C2 H2B 109.5 n
H2A C2 H2B 109.5 n
S1 C2 H2C 109.5 n
H2A C2 H2C 109.5 n
H2B C2 H2C 109.5 n
S2 C3 H3A 109.5 n
S2 C3 H3B 109.5 n
H3A C3 H3B 109.5 n
S2 C3 H3C 109.5 n
H3A C3 H3C 109.5 n
H3B C3 H3C 109.5 n
S2 C4 H4A 109.5 n
S2 C4 H4B 109.5 n
H4A C4 H4B 109.5 n
S2 C4 H4C 109.5 n
H4A C4 H4C 109.5 n
H4B C4 H4C 109.5 n
S3 C6 H6A 109.5 n
S3 C6 H6B 109.5 n
H6A C6 H6B 109.5 n
S3 C6 H6C 109.5 n
H6A C6 H6C 109.5 n
H6B C6 H6C 109.5 n
S4 C8 H8A 109.5 n
S4 C8 H8B 109.5 n
H8A C8 H8B 109.5 n
S4 C8 H8C 109.5 n
H8A C8 H8C 109.5 n
H8B C8 H8C 109.5 n
S4 C7 H7A 109.5 n
S4 C7 H7B 109.5 n
H7A C7 H7B 109.5 n
S4 C7 H7C 109.5 n
H7A C7 H7C 109.5 n
H7B C7 H7C 109.5 n
S3 C5 H5A 109.5 n
S3 C5 H5B 109.5 n
H5A C5 H5B 109.5 n
S3 C5 H5C 109.5 n
H5A C5 H5C 109.5 n
H5B C5 H5C 109.5 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 O1 2.037(5) n
Pt1 O4 2.038(5) n
Pt1 S1 2.2382(17) n
Pt1 S2 2.2398(18) n
Pt2 O10 2.029(6) n
Pt2 O7 2.045(5) n
Pt2 S3 2.2304(19) n
Pt2 S4 2.269(2) n
S1 C1 1.785(7) n
S1 C2 1.794(7) n
S2 C4 1.785(7) n
S2 C3 1.786(8) n
S3 C5 1.749(8) n
S3 C6 1.764(7) n
S4 C8 1.759(8) n
S4 C7 1.771(8) n
O4 N2 1.344(8) n
O1 N1 1.301(7) n
O10 N4 1.322(9) n
O6 N2 1.216(9) n
O7 N3 1.293(8) n
N2 O5 1.215(8) n
O9 N3 1.199(9) n
N4 O11 1.187(9) n
N4 O12 1.193(9) n
N3 O8 1.213(8) n
N1 O3 1.198(9) n
N1 O2 1.211(8) n
C1 H1A 0.9600 n
C1 H1B 0.9600 n
C1 H1C 0.9600 n
C2 H2A 0.9600 n
C2 H2B 0.9600 n
C2 H2C 0.9600 n
C3 H3A 0.9600 n
C3 H3B 0.9600 n
C3 H3C 0.9600 n
C4 H4A 0.9600 n
C4 H4B 0.9600 n
C4 H4C 0.9600 n
C6 H6A 0.9600 n
C6 H6B 0.9600 n
C6 H6C 0.9600 n
C8 H8A 0.9600 n
C8 H8B 0.9600 n
C8 H8C 0.9600 n
C7 H7A 0.9600 n
C7 H7B 0.9600 n
C7 H7C 0.9600 n
C5 H5A 0.9600 n
C5 H5B 0.9600 n
C5 H5C 0.9600 n
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pt1 Pt2 6.3048(4) 1_555 1_555 n
Pt1 Pt2 4.3070(4) 1_555 1_545 n
Pt1 O10 3.388(6) 1_555 1_545 n
Pt2 O4 3.365(6) 1_545 1_555 n
O5 S3 3.339(6) 1_555 2_546 n
S2 O8 3.341(8) 1_555 2_646 n
Pt1 O3 2.953(7) 1_555 1_555 n
Pt1 O6 2.988(7) 1_555 1_555 n
Pt2 O9 2.981(6) 1_555 1_555 n
Pt2 O12 2.950(11) 1_555 1_555 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1A O12 1_555 1_555 1_555 0.96 2.49 3.226(11) 133 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
_geom_torsion_publ_flag
O4 Pt1 S1 C1 -127.7(3) n
S2 Pt1 S1 C1 54.5(3) n
O4 Pt1 S1 C2 124.3(3) n
S2 Pt1 S1 C2 -53.4(3) n
O1 Pt1 S2 C4 -41.0(3) n
S1 Pt1 S2 C4 133.5(3) n
O1 Pt1 S2 C3 65.6(3) n
S1 Pt1 S2 C3 -120.0(3) n
O10 Pt2 S3 C5 58.3(4) n
S4 Pt2 S3 C5 -126.6(4) n
O10 Pt2 S3 C6 -50.1(3) n
S4 Pt2 S3 C6 125.0(3) n
O7 Pt2 S4 C8 124.7(4) n
S3 Pt2 S4 C8 -51.6(3) n
O7 Pt2 S4 C7 -123.2(4) n
S3 Pt2 S4 C7 60.5(3) n
O1 Pt1 O4 N2 -117.7(5) n
S1 Pt1 O4 N2 67.7(5) n
O4 Pt1 O1 N1 70.4(5) n
S2 Pt1 O1 N1 -111.8(5) n
O7 Pt2 O10 N4 74.7(6) n
S3 Pt2 O10 N4 -109.1(6) n
O10 Pt2 O7 N3 -115.5(5) n
S4 Pt2 O7 N3 69.1(5) n
Pt1 O4 N2 O5 176.7(6) n
Pt1 O4 N2 O6 -5.5(9) n
Pt2 O10 N4 O11 -178.6(7) n
Pt2 O10 N4 O12 5.5(12) n
Pt2 O7 N3 O9 -1.1(9) n
Pt2 O7 N3 O8 178.1(5) n
Pt1 O1 N1 O3 17.5(10) n
Pt1 O1 N1 O2 -162.7(6) n
