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The reaction of 2-hydr­oxy-1,3-diamino­propane and 1,1-cyclo­butane­dicarboxylic acid with potassium tetra­chloro­platinate(II) yielded the monomeric title complex, [Pt(C6H6O5)(C3H6N2O)]·H2O. The PtII atom, coordinated by two N atoms of diamino­propane and two O atoms of carboxyl­ato groups, is in a sqare-planar environment. O—H...O hydrogen bonds between the ligands and the solvent water mol­ecule create a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018211/kp2095sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018211/kp2095Isup2.hkl
Contains datablock I

CCDC reference: 647258

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.033
  • wR factor = 0.088
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1D .. H1WB .. 1.26 Ang.
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT430_ALERT_2_C Short Inter D...A Contact O2 .. N2 .. 2.90 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 37.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C9 H12 N2 O6 Pt PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SMART; data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

(1,3-Diaminopropan-2-ol-κ2N,N')(3-hydroxycyclobutane-1,1-dicarboxylato- κ2O,O')platinum(II) monohydrate top
Crystal data top
[Pt(C6H6O5)(C3H6N2O)]·H2OZ = 2
Mr = 457.31F(000) = 432
Triclinic, P1Dx = 2.219 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.4903 (5) ÅCell parameters from 4347 reflections
b = 9.9299 (7) Åθ = 2.8–28.2°
c = 10.5580 (8) ŵ = 10.28 mm1
α = 76.363 (1)°T = 298 K
β = 70.395 (1)°Block, colourless
γ = 68.972 (1)°0.35 × 0.21 × 0.09 mm
V = 684.52 (8) Å3
Data collection top
Bruker APEXII CCD area-detector
diffractometer
3035 independent reflections
Radiation source: fine-focus sealed tube2820 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ and ω scansθmax = 28.2°, θmin = 2.1°
Absorption correction: numerical
(SADABS; Sheldrick, 2002)
h = 99
Tmin = 0.086, Tmax = 0.397k = 1313
5674 measured reflectionsl = 1314
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0648P)2 + 0.0331P]
where P = (Fo2 + 2Fc2)/3
3035 reflections(Δ/σ)max < 0.001
174 parametersΔρmax = 2.20 e Å3
3 restraintsΔρmin = 1.95 e Å3
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
Pt10.05465 (3)0.00067 (2)0.160030 (17)0.02507 (10)
O10.1137 (8)0.3436 (6)0.0161 (6)0.0564 (14)
H1D0.22290.35690.00870.085*
O1W0.5098 (9)0.3814 (8)0.0428 (7)0.0669 (17)
H1WA0.42810.40250.11710.08 (3)*
H1WB0.60370.36580.05960.19 (8)*
O20.4934 (7)0.1860 (6)0.2435 (6)0.0502 (12)
O30.3112 (6)0.0383 (5)0.1784 (4)0.0312 (9)
O40.0945 (7)0.4393 (5)0.2745 (6)0.0503 (12)
O50.0882 (6)0.2174 (5)0.1795 (5)0.0318 (9)
O60.4075 (8)0.3223 (6)0.6798 (5)0.0531 (14)
H6C0.30980.39320.68480.080*
N10.1980 (7)0.2160 (6)0.1381 (5)0.0304 (10)
N20.2100 (8)0.0344 (6)0.1242 (5)0.0314 (11)
C10.1471 (11)0.3043 (8)0.2069 (7)0.0448 (15)
H1B0.22910.40470.19450.054*
H1C0.17770.27020.30340.054*
C20.0650 (11)0.2983 (8)0.1560 (9)0.0485 (17)
H2B0.08120.36870.19930.058*
C30.2080 (11)0.1534 (8)0.1885 (8)0.0459 (16)
H3A0.17440.12650.28610.055*
H3B0.34090.16260.15930.055*
C40.2481 (9)0.1841 (7)0.4638 (6)0.0338 (13)
H4A0.30680.07910.45410.041*
H4B0.13060.21360.49570.041*
C50.3968 (13)0.2677 (10)0.5425 (8)0.060 (2)
H5A0.52980.20730.53510.072*
C60.3040 (10)0.3705 (7)0.4361 (7)0.0376 (13)
H6A0.20400.45880.45950.045*
H6B0.40040.39270.40850.045*
C70.2172 (8)0.2547 (6)0.3369 (6)0.0278 (11)
C80.3499 (8)0.1559 (7)0.2472 (6)0.0303 (12)
C90.0019 (9)0.3097 (7)0.2577 (6)0.0318 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02368 (13)0.02791 (14)0.02444 (13)0.00488 (9)0.01070 (9)0.00374 (9)
O10.043 (3)0.040 (3)0.084 (4)0.015 (2)0.027 (3)0.011 (3)
O1W0.047 (3)0.078 (5)0.078 (4)0.020 (3)0.012 (3)0.023 (3)
O20.046 (3)0.047 (3)0.071 (3)0.022 (2)0.038 (2)0.013 (2)
O30.0223 (19)0.035 (2)0.037 (2)0.0062 (16)0.0143 (17)0.0005 (18)
O40.040 (3)0.028 (2)0.073 (3)0.0023 (19)0.015 (2)0.009 (2)
O50.0235 (19)0.026 (2)0.041 (2)0.0019 (16)0.0055 (17)0.0095 (17)
O60.048 (3)0.055 (3)0.031 (2)0.006 (2)0.009 (2)0.005 (2)
N10.027 (2)0.026 (3)0.037 (3)0.0034 (19)0.013 (2)0.005 (2)
N20.029 (2)0.037 (3)0.035 (3)0.013 (2)0.016 (2)0.004 (2)
C10.046 (4)0.036 (4)0.055 (4)0.004 (3)0.020 (3)0.015 (3)
C20.045 (4)0.037 (4)0.074 (5)0.010 (3)0.027 (4)0.013 (3)
C30.043 (4)0.043 (4)0.068 (4)0.011 (3)0.034 (3)0.013 (3)
C40.035 (3)0.034 (3)0.030 (3)0.001 (2)0.013 (2)0.010 (2)
C50.056 (5)0.059 (5)0.052 (4)0.004 (4)0.018 (4)0.004 (4)
C60.037 (3)0.032 (3)0.041 (3)0.007 (3)0.016 (3)0.001 (3)
C70.028 (3)0.028 (3)0.029 (3)0.006 (2)0.012 (2)0.006 (2)
C80.026 (3)0.035 (3)0.031 (3)0.008 (2)0.009 (2)0.007 (2)
C90.030 (3)0.035 (3)0.035 (3)0.006 (2)0.014 (2)0.013 (2)
Geometric parameters (Å, º) top
Pt1—O32.025 (4)C1—H1B0.9700
Pt1—O52.026 (4)C1—H1C0.9700
Pt1—N12.027 (5)C2—C31.498 (10)
Pt1—N22.031 (5)C2—H2B0.9800
Pt1—Pt1i3.1968 (4)C3—H3A0.9700
O1—C21.400 (10)C3—H3B0.9700
O1—H1D0.8200C4—C51.529 (11)
O1W—H1WA0.8521C4—C71.568 (8)
O1W—H1WB0.8518C4—H4A0.9700
O2—C81.230 (7)C4—H4B0.9700
O3—C81.295 (7)C5—C61.515 (11)
O4—C91.226 (8)C5—H5A0.9800
O5—C91.284 (8)C6—C71.535 (9)
O6—C51.408 (9)C6—H6A0.9700
O6—H6C0.8200C6—H6B0.9700
N1—C11.473 (8)C7—C81.530 (8)
N2—C31.489 (8)C7—C91.531 (8)
C1—C21.480 (10)
O3—Pt1—O590.70 (18)C2—C3—H3B108.7
O3—Pt1—N188.98 (19)H3A—C3—H3B107.6
O5—Pt1—N1179.22 (15)C5—C4—C787.3 (5)
O3—Pt1—N2174.96 (16)C5—C4—H4A114.1
O5—Pt1—N288.5 (2)C7—C4—H4A114.1
N1—Pt1—N291.7 (2)C5—C4—H4B114.1
O3—Pt1—Pt1i88.42 (12)C7—C4—H4B114.1
O5—Pt1—Pt1i89.26 (13)H4A—C4—H4B111.3
N1—Pt1—Pt1i90.02 (15)O6—C5—C6120.2 (7)
N2—Pt1—Pt1i86.58 (15)O6—C5—C4118.6 (7)
C2—O1—H1D109.5C6—C5—C489.4 (6)
H1WA—O1W—H1WB109.5O6—C5—H5A109.0
C8—O3—Pt1121.6 (4)C6—C5—H5A109.0
C9—O5—Pt1122.2 (4)C4—C5—H5A109.0
C5—O6—H6C109.5C5—C6—C789.0 (5)
C1—N1—Pt1115.7 (4)C5—C6—H6A113.8
C3—N2—Pt1116.9 (4)C7—C6—H6A113.8
N1—C1—C2113.0 (6)C5—C6—H6B113.8
N1—C1—H1B109.0C7—C6—H6B113.8
C2—C1—H1B109.0H6A—C6—H6B111.0
N1—C1—H1C109.0C8—C7—C9113.0 (5)
C2—C1—H1C109.0C8—C7—C6113.5 (5)
H1B—C1—H1C107.8C9—C7—C6115.5 (5)
O1—C2—C1109.9 (6)C8—C7—C4112.1 (5)
O1—C2—C3110.4 (6)C9—C7—C4112.9 (5)
C1—C2—C3114.7 (7)C6—C7—C487.2 (4)
O1—C2—H2B107.2O2—C8—O3120.8 (5)
C1—C2—H2B107.2O2—C8—C7120.4 (6)
C3—C2—H2B107.2O3—C8—C7118.7 (5)
N2—C3—C2114.2 (5)O4—C9—O5121.1 (6)
N2—C3—H3A108.7O4—C9—C7119.8 (6)
C2—C3—H3A108.7O5—C9—C7119.0 (5)
N2—C3—H3B108.7
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6C···O4ii0.821.942.752 (7)172
O1W—H1WB···O1iii0.852.072.820 (8)147
O1W—H1WA···O40.852.593.391 (8)157
O1W—H1WA···O50.852.533.011 (7)117
O1—H1D···O1Wiii0.822.012.820 (8)172
Symmetry codes: (ii) x, y+1, z1; (iii) x1, y, z.
 

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