#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202055.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_7202055
loop_
_publ_author_name
'Fisher, Matthew G.'
'Gale, Philip A.'
'Light, Mark E.'
'Quesada, Roberto'
_publ_section_title
;
 Hydrogen bonded networks in N--alkyl substituted thiourea platinum
 (II) oxocarbodianion and carboxylate salts
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1180
_journal_paper_doi               10.1039/b803260b
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        'Roberto Quesada'
_chemical_formula_sum            'C12 H24 N8 O4 Pt S4'
_chemical_formula_weight         667.72
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.074(1)
_cell_angle_beta                 86.405(1)
_cell_angle_gamma                87.683(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9248(2)
_cell_length_b                   11.2125(3)
_cell_length_c                   11.4504(3)
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1123.54(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15570
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.652
_exptl_absorpt_correction_T_max  0.8254
_exptl_absorpt_correction_T_min  0.2302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                4943
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803260b.txt
_cod_data_source_block           2006sot0111
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7202055
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
_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
C1 C 0.8141(3) 0.5375(3) -0.3232(3) 0.0300(7) Uani 1 1 d . . .
H1A H 0.7165 0.5514 -0.3330 0.045 Uiso 1 1 calc R . .
H1B H 0.8592 0.5588 -0.4092 0.045 Uiso 1 1 calc R . .
H1C H 0.8479 0.5967 -0.2903 0.045 Uiso 1 1 calc R . .
C2 C 0.7923(2) 0.3385(3) -0.1060(3) 0.0141(5) Uani 1 1 d . . .
C3 C 0.7553(3) 0.5830(3) 0.3338(3) 0.0288(7) Uani 1 1 d . . .
H3A H 0.7372 0.6433 0.2410 0.043 Uiso 1 1 calc R . .
H3B H 0.8179 0.6265 0.3646 0.043 Uiso 1 1 calc R . .
H3C H 0.6705 0.5639 0.3877 0.043 Uiso 1 1 calc R . .
C4 C 0.7605(3) 0.3842(3) 0.2984(2) 0.0149(5) Uani 1 1 d . . .
C5 C 0.4715(3) -0.1821(3) 0.3581(3) 0.0300(7) Uani 1 1 d . . .
H5A H 0.4580 -0.2443 0.4527 0.045 Uiso 1 1 calc R . .
H5B H 0.5513 -0.2106 0.3222 0.045 Uiso 1 1 calc R . .
H5C H 0.3920 -0.1830 0.3119 0.045 Uiso 1 1 calc R . .
C6 C 0.3944(3) 0.0291(3) 0.3556(2) 0.0156(5) Uani 1 1 d . . .
C7 C 0.1100(3) 0.2451(3) 0.0651(3) 0.0279(7) Uani 1 1 d . . .
H7A H 0.0771 0.2881 -0.0247 0.042 Uiso 1 1 calc R . .
H7B H 0.0747 0.2945 0.1121 0.042 Uiso 1 1 calc R . .
H7C H 0.0791 0.1515 0.1125 0.042 Uiso 1 1 calc R . .
C8 C 0.3357(2) 0.1658(3) 0.0293(2) 0.0135(5) Uani 1 1 d . . .
C9 C -0.0069(3) 0.1989(3) 0.6300(2) 0.0161(5) Uani 1 1 d . . .
C10 C 0.0555(2) 0.1160(2) 0.7542(2) 0.0135(5) Uani 1 1 d . . .
C11 C 0.1377(2) 0.0472(2) 0.6924(2) 0.0131(5) Uani 1 1 d . . .
C12 C 0.0703(2) 0.1294(2) 0.5669(2) 0.0136(5) Uani 1 1 d . . .
N1 N 0.8419(2) 0.3973(2) -0.2295(2) 0.0211(5) Uani 1 1 d . . .
H1 H 0.8946 0.3493 -0.2567 0.025 Uiso 1 1 calc R . .
N2 N 0.8187(2) 0.2083(2) -0.0292(2) 0.0154(4) Uani 1 1 d . . .
H2A H 0.8687 0.1624 -0.0609 0.018 Uiso 1 1 calc R . .
H2B H 0.7862 0.1680 0.0533 0.018 Uiso 1 1 calc R . .
N3 N 0.8150(2) 0.4579(2) 0.3459(2) 0.0198(5) Uani 1 1 d . . .
H3 H 0.8910 0.4293 0.3867 0.024 Uiso 1 1 calc R . .
N4 N 0.8199(2) 0.2687(2) 0.3180(2) 0.0176(5) Uani 1 1 d . . .
H4A H 0.8943 0.2420 0.3618 0.021 Uiso 1 1 calc R . .
H4B H 0.7850 0.2188 0.2871 0.021 Uiso 1 1 calc R . .
N5 N 0.4910(2) -0.0467(2) 0.3395(2) 0.0216(5) Uani 1 1 d . . .
H5 H 0.5727 -0.0130 0.3160 0.026 Uiso 1 1 calc R . .
N6 N 0.2718(2) -0.0189(2) 0.4018(2) 0.0206(5) Uani 1 1 d . . .
H6A H 0.2538 -0.1029 0.4223 0.025 Uiso 1 1 calc R . .
H6B H 0.2084 0.0331 0.4119 0.025 Uiso 1 1 calc R . .
N7 N 0.2566(2) 0.2467(2) 0.0581(2) 0.0175(5) Uani 1 1 d . . .
H7 H 0.2955 0.3061 0.0744 0.021 Uiso 1 1 calc R . .
N8 N 0.2847(2) 0.0800(2) -0.0052(2) 0.0216(5) Uani 1 1 d . . .
H8A H 0.1968 0.0764 -0.0091 0.026 Uiso 1 1 calc R . .
H8B H 0.3388 0.0266 -0.0241 0.026 Uiso 1 1 calc R . .
O1 O -0.0917(2) 0.2949(2) 0.59245(19) 0.0310(5) Uani 1 1 d . . .
O2 O 0.04378(17) 0.10849(19) 0.86733(17) 0.0179(4) Uani 1 1 d . . .
O3 O 0.22762(17) -0.04244(18) 0.73280(18) 0.0181(4) Uani 1 1 d . . .
O4 O 0.07399(18) 0.14061(18) 0.45254(17) 0.0164(4) Uani 1 1 d . . .
Pt1 Pt 0.564193(8) 0.299092(9) 0.132016(8) 0.01038(4) Uani 1 1 d . . .
S1 S 0.69821(7) 0.43632(6) -0.05046(6) 0.01673(13) Uani 1 1 d . . .
S2 S 0.61272(6) 0.44235(6) 0.21720(6) 0.01433(13) Uani 1 1 d . . .
S3 S 0.42550(7) 0.19369(7) 0.32242(6) 0.01762(14) Uani 1 1 d . . .
S4 S 0.50973(6) 0.17261(6) 0.02811(6) 0.01415(13) 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'
Pt Pt -1.7033 8.3905 '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'
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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 119.2(2) . . ?
N1 C2 S1 118.0(2) . . ?
N2 C2 S1 122.88(19) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 N3 119.0(2) . . ?
N4 C4 S2 123.1(2) . . ?
N3 C4 S2 117.9(2) . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 N6 121.2(2) . . ?
N5 C6 S3 120.9(2) . . ?
N6 C6 S3 117.9(2) . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C8 N8 121.0(2) . . ?
N7 C8 S4 121.40(19) . . ?
N8 C8 S4 117.51(19) . . ?
O1 C9 C10 133.7(2) . . ?
O1 C9 C12 135.2(2) . . ?
C10 C9 C12 91.1(2) . . ?
O2 C10 C9 134.3(2) . . ?
O2 C10 C11 135.5(2) . . ?
C9 C10 C11 90.2(2) . . ?
O3 C11 C10 133.7(2) . . ?
O3 C11 C12 136.8(2) . . ?
C10 C11 C12 89.50(19) . . ?
O4 C12 C9 133.1(2) . . ?
O4 C12 C11 137.7(2) . . ?
C9 C12 C11 89.19(19) . . ?
C2 N1 C1 123.4(2) . . ?
C2 N1 H1 118.3 . . ?
C1 N1 H1 118.3 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4 N3 C3 123.2(2) . . ?
C4 N3 H3 118.4 . . ?
C3 N3 H3 118.4 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 N5 C5 124.2(2) . . ?
C6 N5 H5 117.9 . . ?
C5 N5 H5 117.9 . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C7 124.9(2) . . ?
C8 N7 H7 117.5 . . ?
C7 N7 H7 117.5 . . ?
C8 N8 H8A 120.0 . . ?
C8 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
S1 Pt1 S2 86.34(2) . . ?
S1 Pt1 S3 169.89(2) . . ?
S2 Pt1 S3 84.28(2) . . ?
S1 Pt1 S4 90.25(2) . . ?
S2 Pt1 S4 174.63(2) . . ?
S3 Pt1 S4 98.82(2) . . ?
C2 S1 Pt1 109.43(9) . . ?
C4 S2 Pt1 107.04(9) . . ?
C6 S3 Pt1 110.04(9) . . ?
C8 S4 Pt1 108.59(9) . . ?
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
C1 N1 1.456(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.321(3) . ?
C2 N2 1.331(3) . ?
C2 S1 1.724(3) . ?
C3 N3 1.449(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N4 1.326(3) . ?
C4 N3 1.329(3) . ?
C4 S2 1.722(3) . ?
C5 N5 1.451(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N5 1.317(3) . ?
C6 N6 1.325(3) . ?
C6 S3 1.738(3) . ?
C7 N7 1.453(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N7 1.318(3) . ?
C8 N8 1.326(3) . ?
C8 S4 1.731(2) . ?
C9 O1 1.260(3) . ?
C9 C10 1.448(3) . ?
C9 C12 1.457(4) . ?
C10 O2 1.257(3) . ?
C10 C11 1.465(3) . ?
C11 O3 1.251(3) . ?
C11 C12 1.481(3) . ?
C12 O4 1.254(3) . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
Pt1 S1 2.3039(6) . ?
Pt1 S2 2.3136(6) . ?
Pt1 S3 2.3209(6) . ?
Pt1 S4 2.3328(6) . ?
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
N1 H1 O1 0.88 2.08 2.806(3) 139.3 1_654
N2 H2A O2 0.88 2.06 2.890(3) 156.0 1_654
N2 H2B O3 0.88 2.18 3.025(3) 161.4 2_656
N3 H3 O1 0.88 2.13 2.744(3) 125.8 1_655
N4 H4A O4 0.88 2.12 2.986(3) 166.0 1_655
N4 H4B O3 0.88 2.10 2.917(3) 153.5 2_656
N5 H5 O3 0.88 2.06 2.940(3) 173.0 2_656
N6 H6B O4 0.88 1.94 2.818(3) 174.2 .
N7 H7 S1 0.88 2.77 3.560(2) 149.6 2_665
N7 H7 S3 0.88 2.88 3.346(2) 114.8 .
N8 H8A O2 0.88 2.05 2.809(3) 144.5 1_554
N8 H8B S4 0.88 2.66 3.524(2) 167.8 2_655
