#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:42:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202057.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_7202057
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            'C22 H32 N8 O10 Pt S4'
_chemical_formula_weight         891.89
_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                73.117(1)
_cell_angle_beta                 89.962(1)
_cell_angle_gamma                74.790(1)
_cell_formula_units_Z            1
_cell_length_a                   8.9330(2)
_cell_length_b                   9.1168(2)
_cell_length_c                   10.3243(3)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     773.79(3)
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15504
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.870
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            'Dark Orange'
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.010
_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+0.8456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3533
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803260b.txt
_cod_data_source_block           2006sot0113
_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               7202057
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
Pt1 Pt 0.0000 0.5000 0.5000 0.01129(5) Uani 1 2 d S . .
S1 S -0.06640(7) 0.44896(7) 0.30267(6) 0.01573(13) Uani 1 1 d . . .
S2 S 0.19747(7) 0.61425(7) 0.41723(6) 0.01480(13) Uani 1 1 d . . .
N1 N 0.1811(2) 0.3690(2) 0.1575(2) 0.0160(4) Uani 1 1 d . . .
H1 H 0.1987 0.2662 0.1980 0.019 Uiso 1 1 calc R . .
N2 N 0.0796(2) 0.6224(2) 0.1011(2) 0.0160(4) Uani 1 1 d . . .
N3 N 0.3672(2) 0.3040(2) 0.4410(2) 0.0145(4) Uani 1 1 d . . .
H3 H 0.3043 0.2564 0.4918 0.017 Uiso 1 1 calc R . .
N4 N 0.4694(2) 0.4863(2) 0.3249(2) 0.0138(4) Uani 1 1 d . . .
C1 C 0.0684(3) 0.4835(3) 0.1855(2) 0.0138(5) Uani 1 1 d . . .
C2 C 0.2647(3) 0.4360(3) 0.0566(3) 0.0198(5) Uani 1 1 d . . .
H2 H 0.3506 0.3810 0.0189 0.024 Uiso 1 1 calc R . .
C3 C 0.2015(3) 0.5950(3) 0.0213(3) 0.0206(6) Uani 1 1 d . . .
H3A H 0.2347 0.6734 -0.0458 0.025 Uiso 1 1 calc R . .
C4 C -0.0207(4) 0.7795(3) 0.0962(3) 0.0278(6) Uani 1 1 d . . .
H4A H -0.1157 0.7673 0.1406 0.042 Uiso 1 1 calc R . .
H4B H -0.0484 0.8450 0.0013 0.042 Uiso 1 1 calc R . .
H4C H 0.0346 0.8312 0.1434 0.042 Uiso 1 1 calc R . .
C5 C 0.3465(3) 0.4621(3) 0.3962(2) 0.0128(5) Uani 1 1 d . . .
C6 C 0.5018(3) 0.2269(3) 0.3957(3) 0.0174(5) Uani 1 1 d . . .
H6 H 0.5413 0.1152 0.4121 0.021 Uiso 1 1 calc R . .
C7 C 0.5666(3) 0.3398(3) 0.3238(3) 0.0178(5) Uani 1 1 d . . .
H7 H 0.6608 0.3228 0.2806 0.021 Uiso 1 1 calc R . .
C8 C 0.4924(3) 0.6420(3) 0.2563(3) 0.0189(5) Uani 1 1 d . . .
H8A H 0.4326 0.6865 0.1675 0.028 Uiso 1 1 calc R . .
H8B H 0.6031 0.6306 0.2437 0.028 Uiso 1 1 calc R . .
H8C H 0.4568 0.7137 0.3115 0.028 Uiso 1 1 calc R . .
C9 C 0.0077(3) -0.0262(3) 0.6482(2) 0.0143(5) Uani 1 1 d . . .
C10 C 0.1244(3) 0.0368(3) 0.5666(2) 0.0138(5) Uani 1 1 d . . .
C11 C 0.1268(3) 0.0449(3) 0.4224(2) 0.0137(5) Uani 1 1 d . . .
O1 O 0.0190(2) -0.0595(2) 0.77352(17) 0.0223(4) Uani 1 1 d . . .
O2 O 0.2241(2) 0.0801(2) 0.62043(17) 0.0185(4) Uani 1 1 d . . .
O3 O 0.2407(2) 0.0707(2) 0.35971(17) 0.0184(4) Uani 1 1 d . . .
O4 O 0.3365(3) 0.9114(3) -0.0877(2) 0.0274(5) Uani 1 1 d . . .
H98 H 0.282(5) 0.950(5) -0.150(4) 0.047(12) Uiso 1 1 d . . .
H99 H 0.415(4) 0.929(4) -0.117(3) 0.030(10) Uiso 1 1 d . . .
O5 O 0.3700(3) 0.0450(3) 0.1190(3) 0.0294(5) Uani 1 1 d . . .
H96 H 0.322(5) 0.022(5) 0.181(4) 0.055(13) Uiso 1 1 d . . .
H97 H 0.340(4) 0.009(4) 0.066(4) 0.037(11) Uiso 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'
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'
H H 0.0000 0.0000 '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 180.000(1) . 2_566 ?
S2 Pt1 S1 82.86(2) . 2_566 ?
S2 Pt1 S1 97.14(2) 2_566 2_566 ?
S2 Pt1 S1 97.14(2) . . ?
S2 Pt1 S1 82.86(2) 2_566 . ?
S1 Pt1 S1 180.0 2_566 . ?
C1 S1 Pt1 110.13(8) . . ?
C5 S2 Pt1 105.88(8) . . ?
C1 N1 C2 110.2(2) . . ?
C1 N2 C3 109.8(2) . . ?
C1 N2 C4 125.1(2) . . ?
C3 N2 C4 125.2(2) . . ?
C5 N3 C6 110.0(2) . . ?
C5 N4 C7 109.17(19) . . ?
C5 N4 C8 125.0(2) . . ?
C7 N4 C8 125.8(2) . . ?
N2 C1 N1 106.2(2) . . ?
N2 C1 S1 128.93(19) . . ?
N1 C1 S1 124.77(18) . . ?
C3 C2 N1 106.8(2) . . ?
C2 C3 N2 107.1(2) . . ?
N3 C5 N4 106.7(2) . . ?
N3 C5 S2 129.98(18) . . ?
N4 C5 S2 123.33(18) . . ?
C7 C6 N3 107.2(2) . . ?
C6 C7 N4 107.0(2) . . ?
O1 C9 C10 120.9(2) . . ?
O1 C9 C11 120.3(2) . 2_556 ?
C10 C9 C11 118.7(2) . 2_556 ?
O2 C10 C9 120.2(2) . . ?
O2 C10 C11 119.9(2) . . ?
C9 C10 C11 119.9(2) . . ?
O3 C11 C10 119.8(2) . . ?
O3 C11 C9 120.3(2) . 2_556 ?
C10 C11 C9 119.9(2) . 2_556 ?
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 2.3178(6) . ?
Pt1 S2 2.3178(6) 2_566 ?
Pt1 S1 2.3273(6) 2_566 ?
Pt1 S1 2.3273(6) . ?
S1 C1 1.729(2) . ?
S2 C5 1.717(2) . ?
N1 C1 1.345(3) . ?
N1 C2 1.373(3) . ?
N2 C1 1.341(3) . ?
N2 C3 1.379(3) . ?
N2 C4 1.463(3) . ?
N3 C5 1.342(3) . ?
N3 C6 1.380(3) . ?
N4 C5 1.352(3) . ?
N4 C7 1.392(3) . ?
N4 C8 1.459(3) . ?
C2 C3 1.347(4) . ?
C6 C7 1.347(3) . ?
C9 O1 1.238(3) . ?
C9 C10 1.469(3) . ?
C9 C11 1.478(3) 2_556 ?
C10 O2 1.253(3) . ?
C10 C11 1.470(3) . ?
C11 O3 1.243(3) . ?
C11 C9 1.478(3) 2_556 ?
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 O3 0.88 2.01 2.826(3) 154.4 .
N1 H1 O5 0.88 2.53 3.130(3) 126.0 .
N3 H3 O2 0.88 2.06 2.899(3) 160.2 .
O4 H98 O2 0.75(4) 2.31(4) 2.993(3) 153(4) 1_564
O4 H98 O1 0.75(4) 2.50(4) 3.092(3) 137(4) 1_564
O4 H99 O5 0.80(4) 1.99(4) 2.758(3) 159(3) 2_665
O5 H96 O3 0.78(4) 2.11(4) 2.785(3) 146(4) .
O5 H97 O4 0.79(4) 2.04(4) 2.798(3) 161(3) 1_545
