#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012211
loop_
_publ_author_name
'Daniel E. Lynch'
'Helen L. Duckhouse'
_publ_section_title
;trans-Bis(2-amino-6-nitro-1,3-benzothiazole-N)dichloroplatinum(II)
 tetrakis(N,N'-dimethylformamide) solvate and
 tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-N⁴)platinum(II)
 hexachloroplatinate(IV) bis(N,N'-dimethylformamide) solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1036
_journal_page_last               1038
_journal_paper_doi               10.1107/S0108270101009933
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C3 H5 N3 S)4] [Pt Cl6], 2C3 H7 N O'
_chemical_formula_moiety         'C12 H20 N12 Pt S4 2+, 2C3 H7 N O, Cl6 Pt 2-'
_chemical_formula_sum            'C18 H34 Cl6 N14 O2 Pt2 S4'
_chemical_formula_weight         604.86
_chemical_name_systematic
;
Tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-N⁴)platinum(II)
hexachloroplatinate(IV) bis(N,N'-dimethylformamide) solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.027(2)
_cell_angle_beta                 91.850(3)
_cell_angle_gamma                91.785(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0397(4)
_cell_length_b                   9.3009(4)
_cell_length_c                   11.5241(5)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     914.61(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .92
_diffrn_measured_fraction_theta_max .92
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0499
_diffrn_reflns_av_sigmaI/netI    .0831
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.349
_exptl_absorpt_correction_T_max  .921
_exptl_absorpt_correction_T_min  .573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             578
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .01
_refine_diff_density_max         2.38
_refine_diff_density_min         -2.59
_refine_ls_extinction_coef       .0032(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          .0690
_refine_ls_R_factor_gt           .0478
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0370P)²+8.3603P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1352
_reflns_number_gt                2804
_reflns_number_total             3838
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1066.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012211
_cod_database_fobs_code          2012211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt1 .5000 .0000 .0000 .02032(19) Uani d S 1 . . Pt
S1A .0590(3) .2190(3) .0761(3) .0374(7) Uani d . 1 . . S
C2A .2283(10) .1555(11) .1090(9) .028(2) Uani d . 1 . . C
N21A .2830(10) .1813(11) .2214(8) .041(2) Uani d . 1 . . N
H21A .3717 .1508 .2333 .051 Uiso calc R 1 . . H
H22A .2310 .2290 .2846 .051 Uiso calc R 1 . . H
N3A .2967(8) .0859(9) .0095(7) .0227(17) Uani d . 1 . . N
N4A .2198(9) .0767(10) -.1009(8) .0320(19) Uani d . 1 . . N
C5A .0949(12) .1401(12) -.0784(10) .035(2) Uani d . 1 . . C
C51A -.0132(13) .1465(15) -.1786(11) .045(3) Uani d . 1 . . C
H51A .0247 .0908 -.2589 .056 Uiso calc R 1 . . H
H52A -.0257 .2529 -.1729 .056 Uiso calc R 1 . . H
H53A -.1090 .1001 -.1694 .056 Uiso calc R 1 . . H
S1B .2650(3) -.4579(3) -.0546(3) .0405(7) Uani d . 1 . . S
C2B .3313(12) -.3017(12) -.0935(10) .035(2) Uani d . 1 . . C
N21B .3028(12) -.2907(12) -.2049(9) .049(3) Uani d . 1 . . N
H21B .3366 -.2107 -.2222 .062 Uiso calc R 1 . . H
H22B .2502 -.3634 -.2607 .062 Uiso calc R 1 . . H
N3B .4072(8) -.2033(8) -.0023(7) .0207(16) Uani d . 1 . . N
N4B .4274(10) -.2472(11) .0985(8) .036(2) Uani d . 1 . . N
C5B .3593(12) -.3759(13) .0866(11) .039(3) Uani d . 1 . . C
C51B .3581(14) -.4500(15) .1837(11) .048(3) Uani d . 1 . . C
H51B .4420 -.4088 .2425 .060 Uiso calc R 1 . . H
H52B .3662 -.5601 .1457 .060 Uiso calc R 1 . . H
H53B .2653 -.4296 .2267 .060 Uiso calc R 1 . . H
Pt2 .0000 -.5000 .5000 .0304(2) Uani d S 1 . . Pt
Cl1 .0261(3) -.2431(3) .6136(2) .0385(6) Uani d . 1 . . Cl
Cl2 -.0225(3) -.4432(3) .3190(2) .0400(6) Uani d . 1 . . Cl
Cl3 .2550(3) -.5131(3) .4835(3) .0426(7) Uani d . 1 . . Cl
O1 .5456(10) .1095(12) .3245(8) .057(2) Uani d . 1 . . O
C2 .6069(19) .037(4) .361(2) .156(14) Uani d . 1 . . C
H2 .6081 -.0542 .2933 .195 Uiso calc R 1 . . H
N3 .6777(11) .0067(13) .4430(9) .046(3) Uani d . 1 . . N
C4 .726(3) .114(3) .5545(17) .153(12) Uani d . 1 . . C
H41 .7497 .2113 .5422 .191 Uiso calc R 1 . . H
H42 .8146 .0787 .5865 .191 Uiso calc R 1 . . H
H43 .6475 .1273 .6135 .191 Uiso calc R 1 . . H
C5 .712(4) -.149(3) .408(3) .201(18) Uani d . 1 . . C
H51 .6744 -.1932 .4684 .252 Uiso calc R 1 . . H
H52 .8202 -.1571 .4058 .252 Uiso calc R 1 . . H
H53 .6668 -.2035 .3269 .252 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3A Pt1 N3A . 2_655 180.0(4)
N3A Pt1 N3B . 2_655 90.2(3)
N3A Pt1 N3B . . 89.8(3)
N3B Pt1 N3B 2_655 . 180.0(4)
Cl1 Pt2 Cl1 . 2_546 180.0
Cl2 Pt2 Cl2 2_546 . 180.0
Cl3 Pt2 Cl3 . 2_546 180.0
Cl2 Pt2 Cl1 . . 90.87(10)
Cl2 Pt2 Cl1 . 2_546 89.13(10)
Cl2 Pt2 Cl3 . . 90.74(10)
Cl1 Pt2 Cl3 . . 90.66(10)
Cl2 Pt2 Cl3 . 2_546 89.26(10)
Cl1 Pt2 Cl3 . 2_546 89.34(10)
C2A S1A C5A . . 87.5(5)
N3A C2A N21A . . 124.6(8)
N3A C2A S1A . . 112.0(7)
N21A C2A S1A . . 123.4(7)
C2A N21A H21A . . 120.0
C2A N21A H22A . . 120.0
H21A N21A H22A . . 120.0
C2A N3A N4A . . 114.8(7)
C2A N3A Pt1 . . 126.8(6)
N4A N3A Pt1 . . 118.3(5)
C5A N4A N3A . . 110.2(8)
N4A C5A C51A . . 122.6(10)
N4A C5A S1A . . 115.4(8)
C51A C5A S1A . . 122.0(8)
C5A C51A H51A . . 109.5
C5A C51A H52A . . 109.5
H51A C51A H52A . . 109.5
C5A C51A H53A . . 109.5
H51A C51A H53A . . 109.5
H52A C51A H53A . . 109.5
C5B S1B C2B . . 87.0(6)
N3B C2B N21B . . 126.7(10)
N3B C2B S1B . . 111.8(8)
N21B C2B S1B . . 121.5(9)
C2B N21B H21B . . 120.0
C2B N21B H22B . . 120.0
H21B N21B H22B . . 120.0
C2B N3B N4B . . 114.6(8)
C2B N3B Pt1 . . 126.6(7)
N4B N3B Pt1 . . 118.7(6)
C5B N4B N3B . . 112.5(9)
N4B C5B C51B . . 124.5(11)
N4B C5B S1B . . 113.9(8)
C51B C5B S1B . . 121.7(9)
C5B C51B H51B . . 109.5
C5B C51B H52B . . 109.5
H51B C51B H52B . . 109.5
C5B C51B H53B . . 109.5
H51B C51B H53B . . 109.5
H52B C51B H53B . . 109.5
O1 C2 N3 . . 154(3)
O1 C2 H2 . . 102.9
N3 C2 H2 . . 102.9
C2 N3 C4 . . 124(2)
C2 N3 C5 . . 113(2)
C4 N3 C5 . . 123(2)
N3 C4 H41 . . 109.5
N3 C4 H42 . . 109.5
H41 C4 H42 . . 109.5
N3 C4 H43 . . 109.5
H41 C4 H43 . . 109.5
H42 C4 H43 . . 109.5
N3 C5 H51 . . 109.5
N3 C5 H52 . . 109.5
H51 C5 H52 . . 109.5
N3 C5 H53 . . 109.5
H51 C5 H53 . . 109.5
H52 C5 H53 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 Cl1 . 2.320(3) yes
Pt2 Cl2 . 2.317(3) yes
Pt2 Cl3 . 2.323(3) yes
Pt1 N3A . 2.019(7) yes
Pt1 N3B . 2.037(7) yes
S1A C2A . 1.732(9) ?
S1A C5A . 1.736(11) ?
C2A N3A . 1.305(11) ?
C2A N21A . 1.315(13) ?
N21A H21A . .88 ?
N21A H22A . .88 ?
N3A N4A . 1.406(11) ?
N4A C5A . 1.284(13) ?
C5A C51A . 1.507(15) ?
C51A H51A . .98 ?
C51A H52A . .98 ?
C51A H53A . .98 ?
S1B C5B . 1.737(13) ?
S1B C2B . 1.748(11) ?
C2B N3B . 1.304(13) ?
C2B N21B . 1.338(14) ?
N21B H21B . .88 ?
N21B H22B . .88 ?
N3B N4B . 1.360(11) ?
N4B C5B . 1.293(15) ?
C5B C51B . 1.493(15) ?
C51B H51B . .98 ?
C51B H52B . .98 ?
C51B H53B . .98 ?
O1 C2 . 1.060(18) ?
C2 N3 . 1.238(19) ?
C2 H2 . .95 ?
N3 C4 . 1.39(2) ?
N3 C5 . 1.42(2) ?
C4 H41 . .98 ?
C4 H42 . .98 ?
C4 H43 . .98 ?
C5 H51 . .98 ?
C5 H52 . .98 ?
C5 H53 . .98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N21A H21A O1 . .88 1.98 2.816(12) 158 yes
N21A H22A Cl1 2_556 .88 2.62 3.389(9) 146 yes
N21A H22A Cl3 1_565 .88 2.72 3.430(10) 139 yes
N21B H21B O1 2_655 .88 2.04 2.849(14) 153 yes
N21B H22B Cl2 2_545 .88 2.61 3.399(12) 150 yes
N21B H22B Cl3 1_554 .88 2.82 3.516(10) 137 yes
N21B H22B Cl1 1_554 .88 2.91 3.341(10) 112 yes
C4 H41 Cl1 2_656 .98 2.82 3.44(2) 122 yes
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_site_symmetry_1
_geom_torsion
C5A S1A C2A N3A . .7(8)
C5A S1A C2A N21A . 177.8(10)
N21A C2A N3A N4A . -177.4(10)
S1A C2A N3A N4A . -.3(11)
N21A C2A N3A Pt1 . .1(15)
S1A C2A N3A Pt1 . 177.3(5)
N3B Pt1 N3A C2A 2_655 -89.5(9)
N3B Pt1 N3A C2A . 90.5(9)
N3B Pt1 N3A N4A 2_655 88.0(7)
N3B Pt1 N3A N4A . -92.0(7)
C2A N3A N4A C5A . -.4(12)
Pt1 N3A N4A C5A . -178.2(7)
N3A N4A C5A C51A . -179.3(10)
N3A N4A C5A S1A . .9(12)
C2A S1A C5A N4A . -.9(9)
C2A S1A C5A C51A . 179.3(10)
C5B S1B C2B N3B . -3.1(8)
C5B S1B C2B N21B . 177.4(9)
N21B C2B N3B N4B . -176.0(10)
S1B C2B N3B N4B . 4.5(10)
N21B C2B N3B Pt1 . 2.0(15)
S1B C2B N3B Pt1 . -177.5(4)
N3A Pt1 N3B C2B . 72.9(8)
N3A Pt1 N3B C2B 2_655 -107.1(8)
N3A Pt1 N3B N4B . -109.1(6)
N3A Pt1 N3B N4B 2_655 70.9(6)
C2B N3B N4B C5B . -3.8(11)
Pt1 N3B N4B C5B . 178.0(7)
N3B N4B C5B C51B . -178.2(9)
N3B N4B C5B S1B . 1.2(11)
C2B S1B C5B N4B . 1.0(8)
C2B S1B C5B C51B . -179.6(9)
O1 C2 N3 C4 . -11(5)
O1 C2 N3 C5 . 173(4)
