Gillard, Robert D.

Hursthouse, Michael B.

Lamond, Steven J.

Malik, K.M. Abdul

Ullah, S.M. Bashir

English

eCrystals - Southampton

Crystal data and details of data collection and refinement for:(1) 92CAR011 (2) 92CAR018 (3) 92CAR027---------------------------------------------------------------------------                          Compound 1        Compound 2        Compound 3       ---------------------------------------------------------------------------Formula                 [Pt(C22H18N4)].   [Pt(C24H26N4)].    [Pt(C22H22N4)]                            2(ClO4)           2(ClO4). 0.5H2O    2(ClO4)M.W.                    732.39            773.49             736.42Crystal system          Monoclinic        Triclinic          Monoclinica/�                     8.397(3)          8.365(2)           13.876(9)b/�                     27.420(8)         12.065(5)          14.172(9)c/�                     10.898(4)         14.319(9)          27.722(5)        a/o                     90                94.73(1)           90      b/o                     96.92(1)          92.95(1)           103.83(2)g/o                     90                94.99(2)           90V/�3                    2490.94           1432.28            5293.50       q range for cell/o      1.5-25            1.5-25             1.5-25Space group             P21/c             P-1                P21/​​​c   Z                       4                 2                  8Dc/gcm-3                1.953             1.793              1.848F(000)                  1416              758                2864      m(Mo-Ka)/cm-1           57.6              51.9               56.1        T/K                     298               298                298Crystal size/mm3        0.50x0.08x0.06    0.45x0.20x0.12     0.50x0.15x0.07     q range for data/o      2.4-28.5          2.3-28.8           2.3-29.5hmin, hmax              -8,10             -10,8              -9,18 kmin, kmax              -24,35            -15,7              -15,19lmin, lmax              -12,14            -16,19             -37,37   Total data measured     8993              4627               22200Total unique            3212              4207               8223Rint                    0.0443            0.0381             0.0524Total observed          2820              3119               6616Significance test       Fo>3s(Fo)         Fo>3s(Fo)          Fo>3s(Fo)Absorption correction  factors, min, max     0.939,1.191       0.909,1.048        0.888,1.412     No. of parameters       353               434                664   rmin-rmax/e�-3          -0.80,0.82        -0.50,1.10         -1.40,1.80           (D/s)max                0.194             0.551              0.026Weighting scheme        unit weight       unit weight        unit weightR                       0.0302            0.0341             0.0466    wR                      0.0322            0.0405             0.0555      --------------------------------------------------------------------------- Notes:(1) Treatment of the H atoms: In all three compounds, the ring H's were allowed to ride on their parent carbons (C-H=0.96A), and a common Uiso was refined for all in each compound. The methyl H's were ignored.(2) Structures solved (Patterson + difference Fourier) by SHELX-S (G.M. Sheldrick, Univ. of Gottingen, 1986); and refined (full-matrix least-squares) by SHELX-80 (G.M. Sheldrick, Univ. of Gottingen, 1980); Empirical absorption correction by DIFABS (N. Walker and D. Stuart, Acta Cryst., 1983, A39, 158-166) adapted for FAST geometry by A. Karaulov, Univ. of Cardiff, 1990); Figures drawn by SNOOPI (K. Davies, Univ. of Oxford, 1983).(3) All calculations made on a T800 transputer hosted by an IBM/AT personal computer.

92CAR011

http://ecrystals.chem.soton.ac.uk/865/1//CRYSTAL.DOC

92CAR011

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