#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202059.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_7202059
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_moiety         'C16 H24 N8 Pt S4, 2(C8 H5 O4)'
_chemical_formula_sum            'C32 H34 N8 O8 Pt S4'
_chemical_formula_weight         982.00
_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                90.805(2)
_cell_angle_beta                 98.259(1)
_cell_angle_gamma                113.852(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3659(2)
_cell_length_b                   9.7365(1)
_cell_length_c                   12.5373(3)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     921.37(4)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14729
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.6849
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0093(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+1.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                4111
_reflns_number_total             4127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803260b.txt
_cod_data_source_block           2006sot0115
_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_cell_volume        921.37(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202059
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 0.3154(3) 0.5604(3) 0.20016(19) 0.0111(4) Uani 1 1 d . . .
C2 C 0.2870(3) 0.4900(3) 0.3668(2) 0.0145(5) Uani 1 1 d . . .
H2 H 0.2482 0.4754 0.4350 0.017 Uiso 1 1 calc R . .
C3 C 0.4055(3) 0.4450(3) 0.3327(2) 0.0138(5) Uani 1 1 d . . .
H3 H 0.4655 0.3924 0.3722 0.017 Uiso 1 1 calc R . .
C4 C 0.5419(3) 0.4683(3) 0.1627(2) 0.0188(5) Uani 1 1 d . . .
H4A H 0.4755 0.4226 0.0909 0.028 Uiso 1 1 calc R . .
H4B H 0.5926 0.4018 0.1970 0.028 Uiso 1 1 calc R . .
H4C H 0.6375 0.5659 0.1554 0.028 Uiso 1 1 calc R . .
C5 C 0.1114(3) 0.8601(3) 0.0606(2) 0.0152(5) Uani 1 1 d . . .
C6 C 0.3280(3) 1.0379(3) 0.1732(2) 0.0184(5) Uani 1 1 d . . .
H6 H 0.3997 1.0935 0.2382 0.022 Uiso 1 1 calc R . .
C7 C 0.3562(4) 1.0712(3) 0.0711(2) 0.0207(6) Uani 1 1 d . . .
H7 H 0.4513 1.1551 0.0509 0.025 Uiso 1 1 calc R . .
C8 C 0.1984(5) 0.9519(4) -0.1160(2) 0.0339(7) Uani 1 1 d . . .
H8A H 0.1680 0.8483 -0.1439 0.051 Uiso 1 1 calc R . .
H8B H 0.3092 1.0196 -0.1386 0.051 Uiso 1 1 calc R . .
H8C H 0.1033 0.9822 -0.1445 0.051 Uiso 1 1 calc R . .
C9 C 0.0870(3) 0.2854(3) 0.63796(18) 0.0112(5) Uani 1 1 d . . .
C10 C 0.1299(3) 0.1499(3) 0.62837(19) 0.0112(5) Uani 1 1 d . . .
C11 C 0.0009(3) 0.0056(3) 0.63387(19) 0.0120(5) Uani 1 1 d . . .
H11 H -0.1150 -0.0074 0.6431 0.014 Uiso 1 1 calc R . .
C12 C 0.0405(3) -0.1193(3) 0.62587(19) 0.0120(5) Uani 1 1 d . . .
H12 H -0.0485 -0.2173 0.6294 0.014 Uiso 1 1 calc R . .
C13 C 0.2100(3) -0.1014(3) 0.61278(19) 0.0120(5) Uani 1 1 d . . .
C14 C 0.3389(3) 0.0424(3) 0.6048(2) 0.0154(5) Uani 1 1 d . . .
H14 H 0.4541 0.0551 0.5943 0.018 Uiso 1 1 calc R . .
C15 C 0.2985(3) 0.1672(3) 0.6124(2) 0.0140(5) Uani 1 1 d . . .
H15 H 0.3863 0.2650 0.6066 0.017 Uiso 1 1 calc R . .
C16 C 0.2559(3) -0.2348(3) 0.6079(2) 0.0136(5) Uani 1 1 d . . .
N1 N 0.2331(3) 0.5610(2) 0.28411(17) 0.0130(4) Uani 1 1 d . . .
H91 H 0.1560 0.6008 0.2861 0.016 Uiso 1 1 calc R . .
N2 N 0.4227(3) 0.4899(2) 0.22949(17) 0.0124(4) Uani 1 1 d . . .
N3 N 0.1754(3) 0.9081(2) 0.16448(17) 0.0145(4) Uani 1 1 d . . .
H93A H 0.1270 0.8632 0.2194 0.017 Uiso 1 1 calc R . .
N4 N 0.2206(3) 0.9600(3) 0.00211(18) 0.0185(5) Uani 1 1 d . . .
O1 O 0.1901(2) 0.40622(19) 0.60657(14) 0.0142(4) Uani 1 1 d . . .
O2 O -0.0497(2) 0.2688(2) 0.67802(15) 0.0167(4) Uani 1 1 d . . .
O3 O 0.4048(2) -0.2226(2) 0.60088(17) 0.0217(4) Uani 1 1 d . . .
O4 O 0.1215(2) -0.3631(2) 0.61431(17) 0.0216(4) Uani 1 1 d . . .
H4 H 0.1545 -0.4338 0.6126 0.032 Uiso 1 1 calc R . .
Pt1 Pt 0.0000 0.5000 0.0000 0.01197(6) Uani 1 2 d S . .
S1 S 0.29613(8) 0.63750(7) 0.07771(5) 0.01354(13) Uani 1 1 d . . .
S2 S -0.07973(8) 0.70237(8) 0.01109(6) 0.02067(15) 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 N2 106.6(2) . . ?
N1 C1 S1 128.00(18) . . ?
N2 C1 S1 125.36(18) . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N4 106.9(2) . . ?
N3 C5 S2 126.3(2) . . ?
N4 C5 S2 126.8(2) . . ?
C7 C6 N3 106.8(2) . . ?
C7 C6 H6 126.6 . . ?
N3 C6 H6 126.6 . . ?
C6 C7 N4 107.0(2) . . ?
C6 C7 H7 126.5 . . ?
N4 C7 H7 126.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 125.0(2) . . ?
O1 C9 C10 117.6(2) . . ?
O2 C9 C10 117.5(2) . . ?
C11 C10 C15 119.2(2) . . ?
C11 C10 C9 120.3(2) . . ?
C15 C10 C9 120.4(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 C16 120.7(2) . . ?
C14 C13 C16 119.6(2) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O3 C16 O4 124.3(2) . . ?
O3 C16 C13 122.5(2) . . ?
O4 C16 C13 113.2(2) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 H91 125.0 . . ?
C2 N1 H91 125.0 . . ?
C1 N2 C3 109.5(2) . . ?
C1 N2 C4 125.0(2) . . ?
C3 N2 C4 125.5(2) . . ?
C5 N3 C6 110.1(2) . . ?
C5 N3 H93A 125.0 . . ?
C6 N3 H93A 125.0 . . ?
C5 N4 C7 109.3(2) . . ?
C5 N4 C8 125.2(3) . . ?
C7 N4 C8 125.5(3) . . ?
C16 O4 H4 109.5 . . ?
S2 Pt1 S2 180.0 . 2_565 ?
S2 Pt1 S1 95.03(2) . . ?
S2 Pt1 S1 84.97(2) 2_565 . ?
S2 Pt1 S1 84.97(2) . 2_565 ?
S2 Pt1 S1 95.03(2) 2_565 2_565 ?
S1 Pt1 S1 180.0 . 2_565 ?
C1 S1 Pt1 103.81(8) . . ?
C5 S2 Pt1 107.21(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 1.339(3) . ?
C1 N2 1.350(3) . ?
C1 S1 1.734(2) . ?
C2 C3 1.351(4) . ?
C2 N1 1.376(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.380(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.465(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N3 1.335(3) . ?
C5 N4 1.346(3) . ?
C5 S2 1.733(3) . ?
C6 C7 1.354(4) . ?
C6 N3 1.375(3) . ?
C6 H6 0.9500 . ?
C7 N4 1.381(4) . ?
C7 H7 0.9500 . ?
C8 N4 1.463(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.254(3) . ?
C9 O2 1.267(3) . ?
C9 C10 1.509(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.395(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C16 1.499(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O3 1.219(3) . ?
C16 O4 1.313(3) . ?
N1 H91 0.8800 . ?
N3 H93A 0.8800 . ?
O4 H4 0.8400 . ?
Pt1 S2 2.3300(6) . ?
Pt1 S2 2.3300(6) 2_565 ?
Pt1 S1 2.3381(6) . ?
Pt1 S1 2.3381(6) 2_565 ?
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 H91 O2 0.88 1.90 2.751(3) 161.9 2_566
N3 H93A O2 0.88 1.83 2.683(3) 163.8 2_566
