#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:55:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180363 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203211.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_7203211
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_sum            'C18 H44 N8 O12 Pt S8'
_chemical_formula_weight         1016.18
_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                 127.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.409(4)
_cell_length_b                   14.734(3)
_cell_length_c                   14.767(3)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3708.4(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36424
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0094P)²+12.5824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                3304
_reflns_number_total             4247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516238f.txt
_cod_data_source_block           2005sot0273
_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        3708.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203211
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
O2 O 0.23450(13) 0.92649(16) 0.34728(19) 0.0225(5) Uani 1 1 d . . .
O1 O 0.16913(14) 0.65245(16) -0.06266(19) 0.0237(6) Uani 1 1 d . . .
C3 C 0.1460(2) 0.6232(3) 0.0919(3) 0.0284(9) Uani 1 1 d . . .
H3A H 0.0889 0.6295 0.0373 0.043 Uiso 1 1 calc R . .
H3B H 0.1633 0.6428 0.1673 0.043 Uiso 1 1 calc R . .
H3C H 0.1605 0.5595 0.0954 0.043 Uiso 1 1 calc R . .
C4 C 0.2909(2) 0.6586(3) 0.1545(3) 0.0291(9) Uani 1 1 d . . .
H4A H 0.2953 0.5924 0.1537 0.044 Uiso 1 1 calc R . .
H4B H 0.3068 0.6780 0.2292 0.044 Uiso 1 1 calc R . .
H4C H 0.3250 0.6871 0.1394 0.044 Uiso 1 1 calc R . .
C6 C 0.2750(2) 0.9280(3) 0.2110(3) 0.0321(9) Uani 1 1 d . . .
H6A H 0.2540 0.9897 0.1884 0.048 Uiso 1 1 calc R . .
H6B H 0.2670 0.8965 0.1462 0.048 Uiso 1 1 calc R . .
H6C H 0.3313 0.9306 0.2739 0.048 Uiso 1 1 calc R . .
C5 C 0.1275(2) 0.8868(3) 0.1340(3) 0.0329(10) Uani 1 1 d . . .
H5A H 0.0919 0.8529 0.1424 0.049 Uiso 1 1 calc R . .
H5B H 0.1210 0.8660 0.0657 0.049 Uiso 1 1 calc R . .
H5C H 0.1153 0.9517 0.1269 0.049 Uiso 1 1 calc R . .
O4 O 0.46891(14) 0.71409(17) 0.4029(2) 0.0269(6) Uani 1 1 d . . .
C7 C 0.48878(18) 0.6287(2) 0.2880(3) 0.0190(8) Uani 1 1 d . . .
C8 C 0.48210(18) 0.7144(2) 0.3319(3) 0.0182(7) Uani 1 1 d . . .
O3 O 0.47620(13) 0.55449(16) 0.3164(2) 0.0249(6) Uani 1 1 d . . .
O5 O 0.48002(14) 0.87338(16) 0.3232(2) 0.0263(6) Uani 1 1 d . . .
C9 C 0.49019(18) 0.8022(2) 0.2908(3) 0.0183(7) Uani 1 1 d . . .
O6 O 0.44237(18) 0.8582(2) 0.5039(3) 0.0369(7) Uani 1 1 d . . .
H99 H 0.456(3) 0.829(3) 0.471(4) 0.058(17) Uiso 1 1 d . . .
H98 H 0.417(3) 0.822(4) 0.517(4) 0.075(19) Uiso 1 1 d . . .
Pt1 Pt 0.2500 0.7500 0.5000 0.01405(5) Uani 1 2 d S . .
S1 S 0.12714(5) 0.71499(6) 0.33062(7) 0.01835(18) Uani 1 1 d . . .
S2 S 0.30884(5) 0.67925(6) 0.42940(7) 0.01832(19) Uani 1 1 d . . .
S3 S 0.22598(5) 0.86850(6) 0.25537(7) 0.01943(19) Uani 1 1 d . . .
S4 S 0.19186(5) 0.69164(6) 0.04772(7) 0.02112(19) Uani 1 1 d . . .
N1 N 0.06180(16) 0.56265(19) 0.2207(2) 0.0198(6) Uani 1 1 d . . .
H1A H 0.0537 0.5037 0.2135 0.024 Uiso 1 1 calc R . .
H1B H 0.0339 0.5981 0.1607 0.024 Uiso 1 1 calc R . .
C2 C 0.38194(19) 0.6078(2) 0.5321(3) 0.0181(7) Uani 1 1 d . . .
N3 N 0.43901(16) 0.5870(2) 0.5250(2) 0.0226(7) Uani 1 1 d . . .
H3D H 0.4759 0.5485 0.5736 0.027 Uiso 1 1 calc R . .
H3E H 0.4401 0.6116 0.4716 0.027 Uiso 1 1 calc R . .
N2 N 0.15772(16) 0.54534(19) 0.4119(2) 0.0215(7) Uani 1 1 d . . .
H2A H 0.1497 0.4863 0.4048 0.026 Uiso 1 1 calc R . .
H2B H 0.1937 0.5690 0.4790 0.026 Uiso 1 1 calc R . .
N4 N 0.38074(16) 0.57065(19) 0.6121(2) 0.0210(7) Uani 1 1 d . . .
H4D H 0.4177 0.5322 0.6605 0.025 Uiso 1 1 calc R . .
H4E H 0.3429 0.5843 0.6172 0.025 Uiso 1 1 calc R . .
C1 C 0.11594(19) 0.5981(2) 0.3220(3) 0.0175(7) Uani 1 1 d . . .
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
O3 C7 C8 120.3(3) . . ?
O3 C7 C7 119.46(19) . 2_655 ?
C8 C7 C7 120.26(19) . 2_655 ?
O4 C8 C7 120.2(3) . . ?
O4 C8 C9 119.5(3) . . ?
C7 C8 C9 120.3(3) . . ?
O5 C9 C8 119.6(3) . . ?
O5 C9 C9 121.1(2) . 2_655 ?
C8 C9 C9 119.26(18) . 2_655 ?
S2 Pt1 S2 180.00(3) . 7_566 ?
S2 Pt1 S1 89.16(3) . . ?
S2 Pt1 S1 90.84(3) 7_566 . ?
S2 Pt1 S1 90.84(3) . 7_566 ?
S2 Pt1 S1 89.16(3) 7_566 7_566 ?
S1 Pt1 S1 180.0 . 7_566 ?
C1 S1 Pt1 108.29(12) . . ?
C2 S2 Pt1 109.29(11) . . ?
O2 S3 C6 105.96(16) . . ?
O2 S3 C5 104.11(16) . . ?
C6 S3 C5 99.15(19) . . ?
O1 S4 C4 106.58(16) . . ?
O1 S4 C3 106.88(16) . . ?
C4 S4 C3 98.34(17) . . ?
N4 C2 N3 119.7(3) . . ?
N4 C2 S2 122.8(3) . . ?
N3 C2 S2 117.5(3) . . ?
N2 C1 N1 120.1(3) . . ?
N2 C1 S1 122.3(3) . . ?
N1 C1 S1 117.6(3) . . ?
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
O2 S3 1.518(2) . ?
O1 S4 1.506(2) . ?
C3 S4 1.785(3) . ?
C4 S4 1.781(4) . ?
C6 S3 1.770(3) . ?
C5 S3 1.777(4) . ?
O4 C8 1.240(4) . ?
C7 O3 1.257(4) . ?
C7 C8 1.465(5) . ?
C7 C7 1.465(7) 2_655 ?
C8 C9 1.483(5) . ?
O5 C9 1.226(4) . ?
C9 C9 1.496(7) 2_655 ?
Pt1 S2 2.3130(9) . ?
Pt1 S2 2.3130(9) 7_566 ?
Pt1 S1 2.3405(15) . ?
Pt1 S1 2.3405(15) 7_566 ?
S1 C1 1.733(4) . ?
S2 C2 1.727(3) . ?
N1 C1 1.324(4) . ?
C2 N4 1.317(4) . ?
C2 N3 1.324(4) . ?
N2 C1 1.315(4) . ?
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
O6 H99 O4 0.81(5) 2.08(5) 2.843(4) 156(5) .
N3 H3E O4 0.88 2.11 2.926(4) 154.1 .
O6 H99 O5 0.81(5) 2.62(5) 3.229(4) 133(4) .
O6 H98 S2 0.86(5) 2.80(5) 3.540(3) 145(4) .
N2 H2A O1 0.88 2.08 2.930(4) 160.9 6_566
N4 H4D O3 0.88 2.24 3.036(4) 150.6 6_566
N3 H3D O3 0.88 1.99 2.825(4) 157.0 5_666
N4 H4D O3 0.88 2.44 3.160(4) 138.9 5_666
N2 H2B O2 0.88 2.04 2.866(4) 155.3 7_566
N4 H4E O2 0.88 2.03 2.870(3) 160.6 7_566
O6 H98 S1 0.86(5) 2.97(5) 3.708(4) 145(4) 7_566
N1 H1A O5 0.88 2.01 2.880(4) 171.8 4_545
N1 H1B O6 0.88 2.03 2.870(4) 159.2 8_465
