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The mol­ecule of the title compound, [PtCl(C8H18N2)(C2H6OS)][PtCl3(C2H6OS)], contains one cation and one anion, each with a square-planar coordination around the PtII centre. The bond lengths and angles of Pt with N, Cl and S atoms are also typical of diamine dichloro­platinum(II) complexes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047817/hk2158sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047817/hk2158Isup2.hkl
Contains datablock I

CCDC reference: 630004

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.028
  • wR factor = 0.063
  • Data-to-parameter ratio = 23.3

checkCIF/PLATON results

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Alert level C PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2NA ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G CHEMS02_ALERT_1_G Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI or EI for inorganic; FM or CM or EM for metal-organic; FO or CO or EO for organic. From the CIF: _publ_requested_category FI From the CIF: _chemical_formula_sum:C12 H30 Cl4 N2 O2 Pt2 S2 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 5213 Count of symmetry unique reflns 2960 Completeness (_total/calc) 176.11% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2253 Fraction of Friedel pairs measured 0.761 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6 = . S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001) and/or ORTEPII (Johnson, 1976)????; software used to prepare material for publication: SHELXL97.

Chloro-(1R,3S)-1,3-diamino-1,2,2-trimethylcyclopentane(dimethyl sulphoxide) platinum(II) trichloro(dimethyl sulphoxide)platinum(II) top
Crystal data top
[PtCl(C8H18N2)(C2H6OS)][PtCl3(C2H6OS)]F(000) = 1552
Mr = 830.48Dx = 2.412 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 14847 reflections
a = 11.5381 (12) Åθ = 2.1–27.5°
b = 11.9979 (13) ŵ = 12.88 mm1
c = 16.5192 (18) ÅT = 296 K
V = 2286.8 (4) Å3Block, yellow
Z = 40.20 × 0.20 × 0.15 mm
Data collection top
Bruker SMART 1000 CCD
diffractometer
5213 independent reflections
Radiation source: fine-focus sealed tube4947 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.054
ω scansθmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1414
Tmin = 0.097, Tmax = 0.149k = 1514
14847 measured reflectionsl = 1021
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H-atom parameters constrained
wR(F2) = 0.063 w = 1/[σ2(Fo2) + (0.0344P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
5213 reflectionsΔρmax = 1.90 e Å3
224 parametersΔρmin = 1.39 e Å3
0 restraintsAbsolute structure: Flack (1983), 2253 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.002 (7)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.44727 (2)0.597083 (17)0.263955 (15)0.02124 (6)
Pt20.89949 (2)0.47131 (2)0.336440 (17)0.02671 (7)
Cl10.33257 (16)0.47504 (14)0.19195 (11)0.0373 (4)
Cl21.05457 (16)0.53059 (15)0.41239 (12)0.0406 (4)
Cl30.82995 (14)0.65267 (15)0.34050 (16)0.0450 (5)
Cl40.74391 (16)0.42142 (18)0.25719 (14)0.0493 (5)
S10.51069 (14)0.67921 (12)0.15227 (10)0.0262 (3)
S20.96280 (15)0.29900 (13)0.34731 (11)0.0311 (4)
O10.5812 (4)0.7800 (3)0.1651 (3)0.0321 (11)
O20.9371 (6)0.2484 (4)0.4261 (3)0.0528 (16)
N10.5548 (5)0.6971 (4)0.3308 (3)0.0233 (10)
H1NA0.62810.66750.32760.028*
H1NB0.55720.76560.30580.028*
N20.3802 (4)0.5218 (4)0.3668 (3)0.0238 (11)
H2NA0.30300.50820.35670.029*
H2NB0.41560.45330.37130.029*
C10.3341 (6)0.4932 (5)0.5091 (5)0.0333 (16)
H1A0.25200.48200.49630.050*
H1B0.34140.52290.56410.050*
H1C0.37510.42190.50540.050*
C20.3870 (5)0.5759 (5)0.4488 (4)0.0229 (13)
C30.5152 (5)0.6088 (5)0.4670 (4)0.0218 (12)
C40.5267 (6)0.6394 (6)0.5563 (5)0.0342 (16)
H4A0.60540.66650.56690.051*
H4B0.51140.57340.58960.051*
H4C0.47060.69790.56970.051*
C50.6033 (5)0.5162 (5)0.4492 (4)0.0294 (14)
H5A0.60650.50280.39070.044*
H5B0.57970.44770.47690.044*
H5C0.68000.53910.46850.044*
C60.5293 (6)0.7167 (5)0.4177 (4)0.0260 (14)
H60.59150.76390.44220.031*
C70.4119 (6)0.7762 (5)0.4249 (4)0.0288 (14)
H7A0.41470.83350.46800.035*
H7B0.39150.81290.37320.035*
C80.3231 (6)0.6858 (5)0.4459 (5)0.0306 (15)
H8A0.28680.70180.49890.037*
H8B0.26140.68330.40420.037*
C90.5896 (8)0.5858 (6)0.0919 (5)0.0427 (18)
H9A0.61920.62490.04410.064*
H9B0.53890.52460.07480.064*
H9C0.65460.55570.12320.064*
C100.3941 (7)0.7142 (5)0.0887 (5)0.0348 (16)
H10A0.34850.77390.11370.052*
H10B0.34480.64860.08060.052*
H10C0.42390.73970.03630.052*
C111.1144 (7)0.2903 (7)0.3340 (6)0.047 (2)
H11A1.15340.32520.38020.071*
H11B1.13640.32890.28410.071*
H11C1.13740.21180.33040.071*
C120.9112 (7)0.2069 (7)0.2713 (6)0.049 (2)
H12A0.94210.13190.28110.074*
H12B0.93680.23310.21810.074*
H12C0.82640.20460.27290.074*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02868 (11)0.01930 (10)0.01575 (12)0.00284 (8)0.00356 (10)0.00104 (9)
Pt20.02352 (11)0.03567 (13)0.02092 (13)0.00355 (10)0.00156 (10)0.00273 (12)
Cl10.0565 (11)0.0293 (8)0.0260 (9)0.0137 (7)0.0169 (8)0.0031 (8)
Cl20.0357 (8)0.0400 (8)0.0460 (11)0.0070 (8)0.0107 (9)0.0070 (8)
Cl30.0293 (8)0.0403 (9)0.0653 (15)0.0003 (6)0.0054 (10)0.0112 (10)
Cl40.0370 (9)0.0743 (12)0.0367 (11)0.0002 (8)0.0129 (9)0.0081 (11)
S10.0396 (8)0.0213 (6)0.0176 (8)0.0020 (5)0.0021 (7)0.0011 (6)
S20.0361 (9)0.0347 (8)0.0224 (9)0.0036 (6)0.0003 (7)0.0036 (7)
O10.047 (3)0.025 (2)0.025 (3)0.0122 (18)0.001 (2)0.001 (2)
O20.095 (5)0.038 (3)0.025 (3)0.002 (3)0.007 (3)0.005 (2)
N10.031 (2)0.023 (2)0.016 (3)0.006 (2)0.004 (3)0.004 (2)
N20.023 (2)0.023 (2)0.025 (3)0.0047 (19)0.003 (2)0.003 (2)
C10.029 (3)0.043 (4)0.028 (4)0.009 (3)0.005 (3)0.008 (3)
C20.023 (3)0.027 (3)0.019 (3)0.004 (2)0.000 (3)0.002 (3)
C30.025 (3)0.021 (3)0.019 (3)0.000 (2)0.001 (2)0.002 (3)
C40.036 (4)0.043 (4)0.024 (4)0.004 (3)0.010 (3)0.001 (3)
C50.028 (3)0.036 (3)0.024 (4)0.007 (3)0.001 (3)0.007 (3)
C60.037 (4)0.022 (3)0.018 (3)0.006 (2)0.010 (3)0.000 (3)
C70.044 (4)0.024 (3)0.018 (3)0.003 (3)0.001 (3)0.002 (3)
C80.029 (3)0.031 (3)0.032 (4)0.008 (2)0.001 (3)0.000 (3)
C90.059 (5)0.041 (4)0.028 (4)0.010 (4)0.001 (4)0.004 (4)
C100.055 (4)0.025 (3)0.025 (4)0.003 (3)0.011 (4)0.005 (3)
C110.046 (4)0.048 (4)0.049 (5)0.006 (3)0.001 (4)0.005 (4)
C120.039 (4)0.055 (4)0.054 (6)0.013 (3)0.007 (4)0.029 (4)
Geometric parameters (Å, º) top
Pt1—N12.049 (5)C3—C51.534 (8)
Pt1—N22.074 (5)C3—C61.538 (8)
Pt1—S12.2159 (16)C4—H4A0.9800
Pt1—Cl12.3044 (16)C4—H4B0.9800
Pt2—S22.2000 (17)C4—H4C0.9800
Pt2—Cl22.2982 (18)C5—H5A0.9800
Pt2—Cl42.3010 (19)C5—H5B0.9800
Pt2—Cl32.3201 (18)C5—H5C0.9800
S1—O11.473 (4)C6—C71.535 (9)
S1—C91.755 (8)C6—H61.0000
S1—C101.758 (7)C7—C81.532 (9)
S2—O21.466 (6)C7—H7A0.9900
S2—C111.766 (8)C7—H7B0.9900
S2—C121.775 (8)C8—H8A0.9900
N1—C61.484 (8)C8—H8B0.9900
N1—H1NA0.9200C9—H9A0.9800
N1—H1NB0.9200C9—H9B0.9800
N2—C21.505 (8)C9—H9C0.9800
N2—H2NA0.9200C10—H10A0.9800
N2—H2NB0.9200C10—H10B0.9800
C1—C21.532 (9)C10—H10C0.9800
C1—H1A0.9800C11—H11A0.9800
C1—H1B0.9800C11—H11B0.9800
C1—H1C0.9800C11—H11C0.9800
C2—C81.511 (8)C12—H12A0.9800
C2—C31.560 (8)C12—H12B0.9800
C3—C41.527 (9)C12—H12C0.9800
N1—Pt1—N292.3 (2)C3—C4—H4A109.5
N1—Pt1—S189.32 (15)C3—C4—H4B109.5
N2—Pt1—S1177.37 (14)H4A—C4—H4B109.5
N1—Pt1—Cl1176.41 (15)C3—C4—H4C109.5
N2—Pt1—Cl186.08 (15)H4A—C4—H4C109.5
S1—Pt1—Cl192.44 (6)H4B—C4—H4C109.5
S2—Pt2—Cl289.30 (6)C3—C5—H5A109.5
S2—Pt2—Cl493.50 (7)C3—C5—H5B109.5
Cl2—Pt2—Cl4176.88 (7)H5A—C5—H5B109.5
S2—Pt2—Cl3173.61 (8)C3—C5—H5C109.5
Cl2—Pt2—Cl387.89 (7)H5A—C5—H5C109.5
Cl4—Pt2—Cl389.46 (8)H5B—C5—H5C109.5
O1—S1—C9108.7 (4)N1—C6—C7108.9 (5)
O1—S1—C10108.2 (3)N1—C6—C3113.6 (5)
C9—S1—C10102.1 (4)C7—C6—C3104.9 (5)
O1—S1—Pt1115.3 (2)N1—C6—H6109.8
C9—S1—Pt1111.1 (3)C7—C6—H6109.8
C10—S1—Pt1110.6 (3)C3—C6—H6109.8
O2—S2—C11106.6 (4)C8—C7—C6106.2 (5)
O2—S2—C12107.6 (4)C8—C7—H7A110.5
C11—S2—C12101.9 (4)C6—C7—H7A110.5
O2—S2—Pt2113.2 (2)C8—C7—H7B110.5
C11—S2—Pt2112.0 (3)C6—C7—H7B110.5
C12—S2—Pt2114.6 (3)H7A—C7—H7B108.7
C6—N1—Pt1119.6 (4)C2—C8—C7107.4 (5)
C6—N1—H1NA107.4C2—C8—H8A110.2
Pt1—N1—H1NA107.4C7—C8—H8A110.2
C6—N1—H1NB107.4C2—C8—H8B110.2
Pt1—N1—H1NB107.4C7—C8—H8B110.2
H1NA—N1—H1NB107.0H8A—C8—H8B108.5
C2—N2—Pt1122.0 (3)S1—C9—H9A109.5
C2—N2—H2NA106.8S1—C9—H9B109.5
Pt1—N2—H2NA106.8H9A—C9—H9B109.5
C2—N2—H2NB106.8S1—C9—H9C109.5
Pt1—N2—H2NB106.8H9A—C9—H9C109.5
H2NA—N2—H2NB106.7H9B—C9—H9C109.5
C2—C1—H1A109.5S1—C10—H10A109.5
C2—C1—H1B109.5S1—C10—H10B109.5
H1A—C1—H1B109.5H10A—C10—H10B109.5
C2—C1—H1C109.5S1—C10—H10C109.5
H1A—C1—H1C109.5H10A—C10—H10C109.5
H1B—C1—H1C109.5H10B—C10—H10C109.5
N2—C2—C8108.8 (5)S2—C11—H11A109.5
N2—C2—C1106.5 (5)S2—C11—H11B109.5
C8—C2—C1113.1 (5)H11A—C11—H11B109.5
N2—C2—C3109.3 (5)S2—C11—H11C109.5
C8—C2—C3104.4 (5)H11A—C11—H11C109.5
C1—C2—C3114.6 (5)H11B—C11—H11C109.5
C4—C3—C5107.6 (5)S2—C12—H12A109.5
C4—C3—C6107.5 (5)S2—C12—H12B109.5
C5—C3—C6116.0 (5)H12A—C12—H12B109.5
C4—C3—C2109.2 (5)S2—C12—H12C109.5
C5—C3—C2114.1 (5)H12A—C12—H12C109.5
C6—C3—C2102.2 (5)H12B—C12—H12C109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1NA···Cl30.922.353.223 (6)160
N1—H1NB···O10.922.352.928 (7)121
N1—H1NB···Cl1i0.922.823.599 (7)144
N2—H2NB···O1ii0.922.162.982 (6)147
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y1/2, z+1/2.
 

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