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Disodium nickel bis(sulfate) tetrahydrate: a nickel astrakanite
(BLACKWELL PUBLISHING, 2006-09)
; program(s) used to solve
structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine
structure: SHELXL97 (Sheldrick, 1997); molecular graphics:
SHELXTL (Bruker, 2001); software used to prepare material for
publication: SHELXTL and PLATON (Spek, 2005...
. Sheldrick, G. M. (2001). SADABS. Version 2.05. University of Go¨ttingen, Germany. Spek, A. L. (2005). PLATON. University of Utrecht, The Nederlands. Dı´az de Vivar et al. � ...
. Sheldrick, G. M. (2001). SADABS. Version 2.05. University of Go¨ttingen, Germany. Spek, A. L. (2005). PLATON. University of Utrecht, The Nederlands. Dı´az de Vivar et al. � ...
Bis(2,6-diamino-1H-purin-3-ium) di-mu-croconato-kappa(3) O,O ':O '';kappa(3) O:O ',O ''-bis[tetraaqua(croconato-kappa(2)O,O ')-neodymium(III)]
(WILEY-BLACKWELL PUBLISHING, 2011-01)
by coor-
dination of the croco ligands, which anchors them relative to
the cation sites in detriment of an optimal stacking geometry.
This was confirmed with the help of the program PLATON
(Spek, 2009), which did not indicate any relevant �–� contacts...
case, for instance, La instead of Nd). However, despite many indi- cators favouring the substituting cation (lower R factors, smaller residual electron-density peaks, etc.), the Hirshfeld tests implemented in PLATON checkCIF generate a high number...
case, for instance, La instead of Nd). However, despite many indi- cators favouring the substituting cation (lower R factors, smaller residual electron-density peaks, etc.), the Hirshfeld tests implemented in PLATON checkCIF generate a high number...
A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine- 5-carboxylato)neodymium(III) trihydrate
(2013)
), SHELXTL (Sheldrick, 2008) and
PLATON (Spek, 2009).
Figure 1
The different tautomeric forms and binding modes to Tr (transition
metals) and Ln (lanthanides) of uracil-5-carboxylate (uc), illustrated by
some selected examples. The associated CSD refcodes...
by the rather large calculated density (2.08 Mg m�3), which lies in the 15th highest percentile of about 1000 Nd complexes having C, N, O and H in their structures, and by the large packing index of 77.7% [as calculated by PLATON (Spek, 2009), following...
by the rather large calculated density (2.08 Mg m�3), which lies in the 15th highest percentile of about 1000 Nd complexes having C, N, O and H in their structures, and by the large packing index of 77.7% [as calculated by PLATON (Spek, 2009), following...
Tetra-mu-but-2-enoato-bis[diaqua(but-2-enoato)yttrium] di-mu-but-2-enoato-bis-[diaquabis(but-2-enoato)yttrium]4.6-hydrate
(BLACKWELL PUBLISHING, 2006-12)
-NT; program(s)
used to solve structure: SHELXS97 (Sheldrick, 1997); program(s)
used to refine structure: SHELXL97 (Sheldrick, 1997); molecular
graphics: SHELXTL-NT (Bruker, 2001); software used to prepare
material for publication: SHELXTL-NT and PLATON (Spek...
Crystal structure of zwitterionic 4-(ammoniomethyl)benzoate: a simple molecule giving rise to a complex supramolecular structure
(2014)
)
Computer programs: SMART (Bruker, 2001) and SAINT (Bruker, 2002), SHELXS97,
SHELXL2014 and SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).
electronic reprint
two positions that were refined with similarity restraints with
occupancy factors 0.912 (13...
(Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009). 4-(Ammoniomethyl)benzoate Crystal data C8H9NO2·H2O Mr = 169.18 Orthorhombic, Fdd2 a = 13...
(Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009). 4-(Ammoniomethyl)benzoate Crystal data C8H9NO2·H2O Mr = 169.18 Orthorhombic, Fdd2 a = 13...
Three oxo complexes with a tetra-nuclear [Cu-4 (mu(2)-Cl)(6)(mu(4)-O)] unit
(BLACKWELL PUBLISHING, 2006-07)
restrained to sum to unity, and in (III), one of the three
methanol solvent molecules was treated as split over two sites, re®ned
with occupation factors summing to unity. In addition, a PLATON
(Spek, 2003) run detected in this latter structure (void) solvent...
- accessible regions of 35 AÊ 3, in which the electron density was hardly distinguishable from background. A PLATON SQUEEZE re®ne- ment, however, did not signi®cantly improve the re®nement. The rather high R indices obtained are probably the result of poor data...
- accessible regions of 35 AÊ 3, in which the electron density was hardly distinguishable from background. A PLATON SQUEEZE re®ne- ment, however, did not signi®cantly improve the re®nement. The rather high R indices obtained are probably the result of poor data...
Crystal structure of 4,4 -(disulfanediyl)dibutanoic acid–4,4 -bipyridine (1/1)
(2014)
: SMART (Bruker, 2001), SAINT (Bruker, 2002), SHELXS97,
SHELXL97 and SHELXTL (Sheldrick, 2008b) and PLATON (Spek, 2009).
electronic reprint
supporting information
sup-1Acta Cryst. (2014). E70, 157-160
supporting information
Acta Cryst. (2014). E70, 157...
to prepare material for publication: SHELXTL (Sheldrick, 2008b) and PLATON (Spek, 2009). 4,4′-(Disulfanediyl)dibutanoic acid–4,4′-bipyridine (1/1) Crystal data C8H14O4S2·C10H8N2 Mr = 394.49 Triclinic, P1 a = 5.154 (3) Å b = 11.124 (7) Å c = 17.256 (11) Å α...
to prepare material for publication: SHELXTL (Sheldrick, 2008b) and PLATON (Spek, 2009). 4,4′-(Disulfanediyl)dibutanoic acid–4,4′-bipyridine (1/1) Crystal data C8H14O4S2·C10H8N2 Mr = 394.49 Triclinic, P1 a = 5.154 (3) Å b = 11.124 (7) Å c = 17.256 (11) Å α...
The relevance of the fluorine interactions in the supramolecular structure of a complex constructed from copper(II) hexafluoroacetylacetonate and the 40-(3-pyridyl)-2,20:60,200-terpyridine ligand. Novel C–F/p synthons involving the p-system of the terpyridine moieties and those of the hexafluoroacetylacetonate chelate rings
(ELSEVIER, 2010)
were allowed to vary in the early stages
of refinement, but kept fixed at the end of the process. In order
to preserve a meaningful geometry, similarity restraints were
applied to C–F, C� � �F and F� � �F distances within the same set. A
PLATON [37] run...
correction implemented in PLATON [37] was applied to account for the diffuse electron Empirical formula C90H38F60N8O20Cu5 Mw 3008.98g/mol Crystal system Monoclinic Space group P21/c Unit cell dimensions a=8.6921(16) A˚, b=27.470(5) A˚, c=23.913(4) A˚, b=97...
correction implemented in PLATON [37] was applied to account for the diffuse electron Empirical formula C90H38F60N8O20Cu5 Mw 3008.98g/mol Crystal system Monoclinic Space group P21/c Unit cell dimensions a=8.6921(16) A˚, b=27.470(5) A˚, c=23.913(4) A˚, b=97...
Crystal structure of hemikis(tetrakis(m2-2-butenoato)-bis(2-butenoato)-tetra-aqua-di-samarium) hemikis(bis(m2-butenoato)-tetrakis(2-butenoato) tetra aqua-di-samarium) trihydrate
(2014)
mixture
of independent and constrained
refinement
Dñmax, Dñmin (e Å
-3) 1.22, -1.83
Computer programs: SMART 9, SAINT 10 SAINT, SHELXS97 (Sheldrick,
2008), SHELXL97 Sheldrick,
2008), SHELXTL (Sheldrick, 2008) 11, SHELXTL; PLATON12
These two types...
Two isomorphous crotonatolanthanide complexes: tetra-mu-but-2-enoato-bis[diaqua(but-2-enoato)Ln]-2,6-diaminopurine (1/2) (Ln = Dy and Ho)
(WILEY-BLACKWELL PUBLISHING, 2009-11)
-
ware used to prepare material for publication: SHELXTL-NT and
PLATON (Spek, 2009).
We thank the Spanish Research Council (CSIC) for
providing us with a free-of-charge license to the CSD system.
We also acknowledge funding by FONDECYT (project No...