#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007383.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_7007383
loop_
_publ_author_name
'Adams, Christopher J.'
'Crawford, Paul C.'
'Guy Orpen, A.'
'Podesta, Thomas J.'
_publ_section_title
;
 Cation and anion diversity in [M(dithiooxalate)2]2- salts: structure
 robustness in crystal synthesis.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4078
_journal_page_last               4092
_journal_paper_doi               10.1039/b604319d
_journal_year                    2006
_chemical_formula_moiety         '2(C6 H12 N O2), C4 O4 Pt S4, 2(H2 O)'
_chemical_formula_sum            'C16 H28 N2 O10 Pt S4'
_chemical_formula_weight         731.73
_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                104.227(3)
_cell_angle_beta                 95.401(3)
_cell_angle_gamma                107.964(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2542(11)
_cell_length_b                   8.4075(15)
_cell_length_c                   12.758(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      3.5775
_cell_volume                     607.97(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6386
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  0.740000
_exptl_absorpt_correction_T_min  0.44882998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2669
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604319d.txt
_cod_data_source_block           17
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               7007383
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 0.6979(9) 0.2409(6) 0.4761(4) 0.0176(10) Uani 1 1 d . . .
C2 C 0.5789(8) 0.0723(6) 0.3801(4) 0.0169(10) Uani 1 1 d . . .
C3 C 0.4545(9) 0.4301(7) 0.2481(4) 0.0211(11) Uani 1 1 d . . .
H3A H 0.6124 0.4579 0.2864 0.025 Uiso 1 1 calc R . .
H3B H 0.4412 0.5375 0.2338 0.025 Uiso 1 1 calc R . .
C4 C 0.4048(9) 0.2873(7) 0.1393(4) 0.0205(11) Uani 1 1 d . . .
H4A H 0.4251 0.1824 0.1565 0.025 Uiso 1 1 calc R . .
C5 C 0.1589(9) 0.2343(7) 0.0814(5) 0.0235(11) Uani 1 1 d . . .
H5A H 0.1283 0.1383 0.0129 0.028 Uiso 1 1 calc R . .
H5B H 0.1339 0.3348 0.0617 0.028 Uiso 1 1 calc R . .
C6 C -0.0046(9) 0.1742(7) 0.1577(4) 0.0227(11) Uani 1 1 d . . .
H6A H -0.1644 0.1436 0.1208 0.027 Uiso 1 1 calc R . .
H6B H 0.0128 0.0684 0.1728 0.027 Uiso 1 1 calc R . .
C7 C 0.0448(9) 0.3158(7) 0.2643(5) 0.0241(11) Uani 1 1 d . . .
H7A H 0.0154 0.4183 0.2498 0.029 Uiso 1 1 calc R . .
H7B H -0.0582 0.2733 0.3134 0.029 Uiso 1 1 calc R . .
C8 C 0.5757(9) 0.3454(7) 0.0678(5) 0.0231(11) Uani 1 1 d . . .
H4C H 0.630(13) 0.247(10) -0.060(6) 0.04(2) Uiso 1 1 d . . .
N1 N 0.2872(8) 0.3685(6) 0.3192(4) 0.0219(9) Uani 1 1 d . . .
H1A H 0.3101 0.2749 0.3374 0.026 Uiso 1 1 calc R . .
H1B H 0.3146 0.4567 0.3834 0.026 Uiso 1 1 calc R . .
O1 O 0.6121(6) 0.3555(5) 0.4858(3) 0.0227(8) Uani 1 1 d . . .
O2 O 0.4066(6) 0.0629(5) 0.3209(3) 0.0228(8) Uani 1 1 d . . .
O3 O 0.7278(7) 0.4847(5) 0.0938(4) 0.0345(10) Uani 1 1 d . . .
O4 O 0.5379(8) 0.2225(6) -0.0253(4) 0.0339(10) Uani 1 1 d . . .
O5 O 0.8220(8) 0.2763(7) 0.8397(4) 0.0378(11) Uani 1 1 d . . .
S1 S 0.9433(2) 0.26195(16) 0.55879(12) 0.0228(3) Uani 1 1 d . . .
S2 S 0.6947(2) -0.09026(16) 0.35861(12) 0.0236(3) Uani 1 1 d . . .
Pt1 Pt 1.0000 0.0000 0.5000 0.01733(10) Uani 1 2 d S . .
H5C H 0.815(16) 0.186(12) 0.824(8) 0.06(3) Uiso 1 1 d . . .
H5D H 1.00(2) 0.347(15) 0.871(10) 0.12(4) 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
O1 C1 C2 116.7(4) . . ?
O1 C1 S1 123.8(4) . . ?
C2 C1 S1 119.5(4) . . ?
O2 C2 C1 117.9(4) . . ?
O2 C2 S2 122.8(4) . . ?
C1 C2 S2 119.3(4) . . ?
N1 C3 C4 109.6(4) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C8 C4 C5 112.5(5) . . ?
C8 C4 C3 110.2(4) . . ?
C5 C4 C3 111.0(4) . . ?
C8 C4 H4A 107.6 . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4A 107.6 . . ?
C4 C5 C6 109.6(4) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 110.7(4) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C6 110.4(4) . . ?
N1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O3 C8 O4 124.7(5) . . ?
O3 C8 C4 124.4(5) . . ?
O4 C8 C4 110.9(4) . . ?
C7 N1 C3 112.7(4) . . ?
C7 N1 H1A 109.1 . . ?
C3 N1 H1A 109.1 . . ?
C7 N1 H1B 109.1 . . ?
C3 N1 H1B 109.1 . . ?
H1A N1 H1B 107.8 . . ?
C8 O4 H4C 112(6) . . ?
H5C O5 H5D 104(9) . . ?
C1 S1 Pt1 105.70(18) . . ?
C2 S2 Pt1 105.81(18) . . ?
S1 Pt1 S1 180.0 . 2_756 ?
S1 Pt1 S2 89.38(5) . . ?
S1 Pt1 S2 90.62(5) 2_756 . ?
S1 Pt1 S2 90.62(5) . 2_756 ?
S1 Pt1 S2 89.38(5) 2_756 2_756 ?
S2 Pt1 S2 180.00(7) . 2_756 ?
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 O1 1.226(6) . ?
C1 C2 1.545(7) . ?
C1 S1 1.714(5) . ?
C2 O2 1.226(6) . ?
C2 S2 1.712(5) . ?
C3 N1 1.504(7) . ?
C3 C4 1.528(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.514(7) . ?
C4 C5 1.520(7) . ?
C4 H4A 1.0000 . ?
C5 C6 1.535(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.504(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.490(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.204(6) . ?
C8 O4 1.315(7) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
O4 H4C 0.77(8) . ?
O5 H5C 0.72(9) . ?
O5 H5D 1.07(13) . ?
S1 Pt1 2.2930(13) . ?
S2 Pt1 2.2934(14) . ?
Pt1 S1 2.2930(13) 2_756 ?
Pt1 S2 2.2934(14) 2_756 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -0.7(7) . . . . ?
S1 C1 C2 O2 -178.4(4) . . . . ?
O1 C1 C2 S2 177.8(4) . . . . ?
S1 C1 C2 S2 0.2(6) . . . . ?
N1 C3 C4 C8 -178.5(4) . . . . ?
N1 C3 C4 C5 56.2(6) . . . . ?
C8 C4 C5 C6 179.1(4) . . . . ?
C3 C4 C5 C6 -56.9(6) . . . . ?
C4 C5 C6 C7 57.3(6) . . . . ?
C5 C6 C7 N1 -57.1(6) . . . . ?
C5 C4 C8 O3 124.2(6) . . . . ?
C3 C4 C8 O3 -0.2(8) . . . . ?
C5 C4 C8 O4 -56.8(6) . . . . ?
C3 C4 C8 O4 178.8(5) . . . . ?
C6 C7 N1 C3 57.6(6) . . . . ?
C4 C3 N1 C7 -56.6(6) . . . . ?
O1 C1 S1 Pt1 178.2(4) . . . . ?
C2 C1 S1 Pt1 -4.3(4) . . . . ?
O2 C2 S2 Pt1 -177.4(4) . . . . ?
C1 C2 S2 Pt1 4.1(4) . . . . ?
C1 S1 Pt1 S2 5.23(18) . . . . ?
C1 S1 Pt1 S2 -174.77(18) . . . 2_756 ?
C2 S2 Pt1 S1 -5.17(18) . . . . ?
C2 S2 Pt1 S1 174.83(18) . . . 2_756 ?
