Acta Crystallographica Section C

thumbnail image: Acta Crystallographica Section C
  • Editorial Board: S. S. Hasnain, University of Liverpool, UK
  • Published Date: 21 June 2010
  • Source / Publisher: Wiley-IUCr
  • Copyright: Wiley

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Acta Crystallographica Section C: Crystal Structure Communications specializes in the rapid dissemination of high-quality detailed studies of novel and challenging crystal and molecular structures of interest in the fields of chemistry, biochemistry, mineralogy, pharmacology, physics and materials science.

The unique checking, editing and publishing facilities of the journal ensure the highest standards of structural reliability and presentation, while providing for reports on studies involving special techniques or difficult crystalline materials. Papers go beyond reporting the principal numerical and geometrical data, and may include the discussion of multiple related structures, a detailed description of non-routine structure determinations, placing the structure in an interesting scientific, physical or chemical context, or the discussion of interesting physical properties or modes of association. Reports of difficult or challenging structures, such as cases of twinning, severe disorder, or diffuse solvent regions are welcomed, provided the presented structures are correct and the difficulties and strategies used to treat them are scientifically discussed and properly documented. Section C readers have access to an extensive back archive of high-quality structural data.

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Abdel-Sattar Elgazwy wrote:

Tri-aqua bis(2-acetylaminobenzoato-kO)Cu(II)

Tri-aqua bis(2-acetylaminobenzoato-kO)Cu(II) Abdel-Sattar S. Hamad Elgazwya and Heba S. A. Elzahabib aDepartment of Chemistry, Faculty of Science, Ain Shams University, Abbassia 11566, Cairo, Egypt. Tel./Fax.; 002024831836 email: bDepartment of pharmaceutical chemistry, Faculty of Pharmacy (girls branch), Al azahar University , Nasser city, Cairo, Egypt. The Cu atom in the title mononuclear complex, C18H26Cu1N2O11 [Cu(C9H8NO3)2(H2O)3](H2O)2, Molecular Formula = C18H26CuN2O11 lies on a special position of site symmetry 2. The carboxylate group binds in a mono dentate manner so that the geometry is best described as tetrahedral. Adjacent molecules are linked by O—H----O hydrogen bonds into a three-dimensional network. Related literature For related literature, see: Waasmaier, D (1995). Abstract We present the crystal and molecular structure of [Cu(C9H8NO3)2(H2O)3](H2O)2, Molecular Formula = C18H26CuN2O11 Comment The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All diagrams and calculations were performed using maXus (Bruker Nonius, Delft & Mac Science, Japan). Experimental Crystal data C18H26CuN2O11 C18H26CuN2O11 Mr = 419.874 Orthorhombic P212121 a = 7.1674 (2)Å b = 17.3033 (6)Å c = 18.3535 (9)Å  = 90.00°  = 90.00°  = 90.00° V = 2276.2 (2)Å3 Z = 4 Dx = 1.225 Mg m-3 Density measured by: not measured fine-focus sealed tube Mo K radiation  = 0.71073 Cell parameters from 2771  = 2.910—27.485 °  = 0.99 mm-1 T = 298 K prismatic green Crystal source:Local laboratory Data collection KappaCCD CCD Absorption correction: none 5066 measured reflections 3185 independent reflections 1726 observed reflections Criterion: I> 3.00 sigma(I) Rint = 0.042 max = 27.52 ° h = -8 8 k = -22 22 l = -23 23 h = 0 8 k = 0 22 l = 0 23 Refinement Refinement on F2 fullmatrix least squares refinement R(all) = 0.097 R(gt) = 0.047 wR(ref) = 0.092 wR(all) = 0.107 wR(gt)= 0.092 S(ref) = 1.964 S(all) = 2.025 S(gt) = 1.966 1725 reflections 289 parameters 0 restraints Only coordinates of H atoms refined Calculated weights sigma /max = 0.031 max = 0.72eÅ3 min = -0.78eÅ3 Extinction correction: none Atomic scattering factors from Waasmaier & Kirfel, 1995 Data collection: Kappa CCD Cell refinement: HKL Scale pack (Otwinowski & Minor 1997) Data reduction: Denzo and Scalepak (Otwinowski & Minor, 1997) Program(s) used to refine structure: maXus (Mackay et al., 1999) Molecular graphics: ORTEP (Johnson, 1976) Software used to prepare material for publication: maXus (Mackay et al., 1999) The authors acknowledge Ain Shams University and Al Azahar University for supporting this work. ----------------------------------------------------------------------------- Supplementary data and figures for this paper are available from the CCDC electronic archives (Reference: Summary of Data CCDC 766987). The following crystal structure has been deposited at the Cambridge Crystallographic Data Centre and allocated the deposition number CCDC 766987 Any publication carrying this CCDC number will refer to the most recent set of deposited data; previous depositions carrying this number will not be retained. -------------------------------------------------------------------------------- References Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (1999). maXus Computer Program for the Solution and Refinement of Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Johnson, C. K. (1976). ORTEP--II. A Fortran Thermal--Ellipsoid Plot Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276, edited by C. W. Carter, Jr. & R. M. Sweet pp. 307--326, New York:Academic Press. Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G & Spagna, R. (1999). J. Appl. Cryst. 32, 115--119. Waasmaier, D. & Kirfel, A. (1995). Acta Cryst. A51, 416--431.

Thu Nov 15 18:54:01 UTC 2012

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