#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:55:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180363 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203206.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_7203206
loop_
_publ_author_name
'Gale, Philip A.'
'Light, Mark E.'
'Quesada, Roberto'
_publ_section_title
;
 Tetrakis(thiourea)platinum(ii) oxocarbodianions salts as molecular
 building blocks for the synthesis of hydrogen bonded networks in the
 solid state
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              178
_journal_paper_doi               10.1039/b516238f
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'Pt S4 C4 N8 H16, 4(S O C2 H6), C5 O5 '
_chemical_formula_sum            'C17 H40 N8 O9 Pt S8'
_chemical_formula_weight         952.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.315(4)
_cell_length_b                   9.4289(19)
_cell_length_c                   23.344(5)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3630.8(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21798
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_T_max  0.4178
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            'Translucent Pale Yellow'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+16.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                3562
_reflns_number_total             4155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516238f.txt
_cod_data_source_block           2005sot0383
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3630.6(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.2500 0.7500 0.0000 0.01386(7) Uani 1 2 d S . .
S1 S 0.23980(5) 0.91209(9) 0.07232(4) 0.02067(18) Uani 1 1 d . . .
S2 S 0.36096(5) 0.63272(9) 0.06332(4) 0.02537(19) Uani 1 1 d . . .
S3 S 0.34559(5) 1.18023(10) -0.01668(4) 0.02603(19) Uani 1 1 d . . .
S4 S 0.24064(6) 1.20137(11) -0.22339(5) 0.0346(2) Uani 1 1 d . . .
O4 O 0.36815(17) 1.0261(3) -0.01509(11) 0.0329(6) Uani 1 1 d . . .
N2 N 0.13133(17) 0.7240(3) 0.08761(13) 0.0200(6) Uani 1 1 d . . .
H2A H 0.0932 0.6970 0.1030 0.024 Uiso 1 1 calc R . .
H2B H 0.1485 0.6654 0.0648 0.024 Uiso 1 1 calc R . .
N1 N 0.13666(16) 0.9400(3) 0.13317(12) 0.0201(6) Uani 1 1 d . . .
H1A H 0.0985 0.9127 0.1485 0.024 Uiso 1 1 calc R . .
H1B H 0.1575 1.0257 0.1407 0.024 Uiso 1 1 calc R . .
C1 C 0.16273(18) 0.8523(3) 0.09874(13) 0.0159(6) Uani 1 1 d . . .
N3 N 0.47384(18) 0.7004(3) 0.16338(13) 0.0250(6) Uani 1 1 d . . .
H3A H 0.5088 0.7569 0.1883 0.030 Uiso 1 1 calc R . .
H3B H 0.4702 0.6109 0.1730 0.030 Uiso 1 1 calc R . .
C6 C 0.3682(2) 1.2339(4) 0.05998(17) 0.0274(8) Uani 1 1 d . . .
H6A H 0.3345 1.1802 0.0792 0.041 Uiso 1 1 calc R . .
H6B H 0.3571 1.3355 0.0618 0.041 Uiso 1 1 calc R . .
H6C H 0.4256 1.2156 0.0811 0.041 Uiso 1 1 calc R . .
N4 N 0.43227(16) 0.8839(3) 0.09729(13) 0.0217(6) Uani 1 1 d . . .
H4A H 0.4673 0.9400 0.1223 0.026 Uiso 1 1 calc R . .
H4B H 0.4010 0.9174 0.0628 0.026 Uiso 1 1 calc R . .
C8 C 0.2118(3) 1.0529(5) -0.1880(2) 0.0443(10) Uani 1 1 d . . .
H8A H 0.2603 1.0089 -0.1605 0.066 Uiso 1 1 calc R . .
H8B H 0.1836 0.9838 -0.2186 0.066 Uiso 1 1 calc R . .
H8C H 0.1756 1.0838 -0.1653 0.066 Uiso 1 1 calc R . .
C7 C 0.4253(2) 1.2742(4) -0.03315(19) 0.0335(9) Uani 1 1 d . . .
H7A H 0.4776 1.2431 -0.0058 0.050 Uiso 1 1 calc R . .
H7B H 0.4186 1.3761 -0.0280 0.050 Uiso 1 1 calc R . .
H7C H 0.4237 1.2552 -0.0748 0.050 Uiso 1 1 calc R . .
C2 C 0.4266(2) 0.7501(3) 0.11136(15) 0.0185(7) Uani 1 1 d . . .
O5 O 0.2861(2) 1.2956(3) -0.17374(15) 0.0570(9) Uani 1 1 d . . .
C9 C 0.3139(2) 1.1152(5) -0.2501(2) 0.0432(10) Uani 1 1 d . . .
H9A H 0.3369 1.1832 -0.2722 0.065 Uiso 1 1 calc R . .
H9B H 0.2882 1.0373 -0.2769 0.065 Uiso 1 1 calc R . .
H9C H 0.3572 1.0773 -0.2160 0.065 Uiso 1 1 calc R . .
O1 O 0.0000 0.4290(3) 0.2500 0.0203(7) Uani 1 2 d S . .
O2 O 0.03830(13) 0.6106(2) 0.16071(9) 0.0180(5) Uani 1 1 d . . .
O3 O 0.01937(14) 0.9079(2) 0.19315(11) 0.0242(5) Uani 1 1 d . . .
C5 C 0.01041(18) 0.8009(4) 0.22198(14) 0.0172(6) Uani 1 1 d . . .
C4 C 0.01925(18) 0.6530(3) 0.20535(13) 0.0155(6) Uani 1 1 d . . .
C3 C 0.0000 0.5603(5) 0.2500 0.0161(9) Uani 1 2 d S . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt1 S2 180.00(4) 7_565 . ?
S2 Pt1 S1 94.69(4) 7_565 7_565 ?
S2 Pt1 S1 85.31(4) . 7_565 ?
S2 Pt1 S1 85.31(4) 7_565 . ?
S2 Pt1 S1 94.69(4) . . ?
S1 Pt1 S1 180.00(3) 7_565 . ?
C1 S1 Pt1 106.41(11) . . ?
C2 S2 Pt1 111.18(11) . . ?
O4 S3 C7 105.91(18) . . ?
O4 S3 C6 105.87(16) . . ?
C7 S3 C6 97.3(2) . . ?
O5 S4 C9 106.4(2) . . ?
O5 S4 C8 105.5(2) . . ?
C9 S4 C8 97.7(2) . . ?
N2 C1 N1 119.8(3) . . ?
N2 C1 S1 123.1(2) . . ?
N1 C1 S1 117.1(2) . . ?
N4 C2 N3 119.7(3) . . ?
N4 C2 S2 122.4(3) . . ?
N3 C2 S2 117.9(2) . . ?
O3 C5 C5 126.05(18) . 2 ?
O3 C5 C4 125.8(3) . . ?
C5 C5 C4 108.13(17) 2 . ?
O2 C4 C5 126.8(3) . . ?
O2 C4 C3 125.0(3) . . ?
C5 C4 C3 108.2(3) . . ?
O1 C3 C4 126.35(19) . . ?
O1 C3 C4 126.35(19) . 2 ?
C4 C3 C4 107.3(4) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S2 2.3177(11) 7_565 ?
Pt1 S2 2.3177(11) . ?
Pt1 S1 2.3235(8) 7_565 ?
Pt1 S1 2.3235(8) . ?
S1 C1 1.726(3) . ?
S2 C2 1.732(3) . ?
S3 O4 1.502(3) . ?
S3 C7 1.778(4) . ?
S3 C6 1.785(4) . ?
S4 O5 1.482(3) . ?
S4 C9 1.772(4) . ?
S4 C8 1.772(4) . ?
N2 C1 1.319(4) . ?
N1 C1 1.325(4) . ?
N3 C2 1.327(4) . ?
N4 C2 1.315(4) . ?
O1 C3 1.239(5) . ?
O2 C4 1.250(4) . ?
O3 C5 1.248(4) . ?
C5 C5 1.459(6) 2 ?
C5 C4 1.468(5) . ?
C4 C3 1.474(4) . ?
C3 C4 1.474(4) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O2 0.88 2.04 2.885(3) 160.7 .
N1 H1A O3 0.88 1.96 2.812(3) 163.0 .
N4 H4B O4 0.88 2.01 2.853(4) 159.1 .
N2 H2B O4 0.88 2.12 2.904(4) 148.4 7_565
N1 H1B O5 0.88 1.98 2.851(4) 168.8 7_575
N3 H3A O1 0.88 2.21 2.895(4) 134.9 3
N4 H4A O2 0.88 2.06 2.911(4) 163.7 3
N3 H3B O3 0.88 2.09 2.895(4) 151.6 3_545
