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1.  Crystallization and preliminary X-ray analysis of ginkbilobin-2 from Ginkgo biloba seeds: a novel antifungal protein with homology to the extracellular domain of plant cysteine-rich receptor-like kinases. Erratum 
An erratum to the paper by Miyakawa et al. [(2007), Acta Cryst. F63, 737–739].
A correction is made to one of the affiliations of the authors and also to a table heading in Miyakawa et al. (2007), Acta Cryst. F63, 737–739.
doi:10.1107/S1744309107044119
PMCID: PMC2339736
ginkbilobin-2; antifungal proteins; Ginkgo biloba; erratum
2.  Diffraction with a coherent X-ray beam: dynamics and imaging. Erratum 
Erratum to Livet [Acta Cryst. (2007), A63, 63–87].
In the paper by Livet [Acta Cryst. (2007), A63, 63–87], equation (15) is incorrect. The correct equation is
doi:10.1107/S0108767307016248
PMCID: PMC2525863
coherent X-ray beams; dynamics of fluctuations; lensless imaging; small-angle set-ups
3.  Bis[2-(2-hydroxy­benzoyl­hydrazono)­propionato]nickel(II) trihydrate. Erratum 
Erratum to Acta Cryst. (2007), E63, m2664.
In the paper by Wu et al. [Acta Cryst. (2007), E63, m2664], the metal atom was reported incorrectly.
doi:10.1107/S2056989015022690
PMCID: PMC5050788
4.  Acetonitrile­bis­(2,9-dimethyl-1,10-phen­an­throline)copper(II) bis­(tetra­fluorido­borate) 
The title compound, [Cu(CH3CN)(C12H12N2)2](BF4)2, crystallizes with two copper-containing cations and four tetra­fluoro­borate anions in the asymmetric unit. The structure represents a second crystal form of the salt, the first being an acetonitrile solvate [Watton (2009 ▶). Acta Cryst. E65, m585–m586]. The complex cation has a distorted trigonal-bipyramidal geometry, whereas the previous structure exhibits a distorted square-pyramidal geometry. One of the four BF4 − counter-ions is disordered, with a refined site occupancy of 0.8615 (17):0.1385 (17).
doi:10.1107/S1600536810042285
PMCID: PMC3009076  PMID: 21588869
5.  Expression, purification, crystallization and preliminary X-ray diffraction analysis of galactokinase from Pyrococcus horikoshii. Erratum 
An erratum to the paper by Inagaki et al. [(2006), Acta Cryst. F62, 169–171].
An error is corrected in the paper by Inagaki et al. [(2006), Acta Cryst. F62, 169–171].
doi:10.1107/S1744309106004568
PMCID: PMC2197199
galactokinase; Leloir pathway; glycolysis; Pyrococcus horikoshii
6.  (4S,5R,6R)-Methyl 4-hydr­oxy-4,5-iso­propyl­idenedioxy-4,5,6,7-tetra­hydro-1,2,3-triazolo[1,5-a]pyridine-3-carboxyl­ate. Erratum 
Corrigendum to Acta Cryst. (2009), E65, o610–o611.
The chemical name of the title compound in the paper by Jenkinson, Fenton, Booth, Fleet & Watkin [Acta Cryst. (2009), E65, o610–o611] is corrected.
doi:10.1107/S1600536809030529
PMCID: PMC2970035  PMID: 21577385
7.  Bis(2-amino­pyridine)dibenzoatocobalt(II). Erratum 
Erratum to Acta Cryst. (2006), E62, m1012—m1013.
In the paper by Ju et al. [Acta Cryst. (2006), E62, m1012–m1013], the metal atom was reported incorrectly.
doi:10.1107/S2056989016015504
PMCID: PMC5095860
8.  Azido­{1-[(2-diethyl­amino­ethyl­imino)meth­yl]naphthalato}copper(II). Erratum 
Erratum to Acta Cryst. (2006), E62, m849–m850.
In the paper by Qiu [Acta Cryst. (2006), E62, m849–m850], the metal atom was reported incorrectly.
doi:10.1107/S2056989015022264
PMCID: PMC5120725
9.  Azido­{1-[2-(dimethyl­amino)­ethyl­iminometh­yl]naphthalenolato}copper(II). Erratum 
Erratum to Acta Cryst. (2006), E62, m983–m985.
In the paper by Zhu et al. [Acta Cryst. (2006), E62, m983–m985], the metal atom was reported incorrectly.
doi:10.1107/S2056989016002139
PMCID: PMC5120726
10.  Poly[[tetra-μ2-aqua-diaqua-μ6-oxalato-barium(II)] 2,4,6-trinitro­phenolate monohydrate]. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, o2296.
In the paper by Hong, Song & Wu [Acta Cryst. (2007), E63, o2296], the scheme shows the wrong structure. The correct scheme is shown below and the compound name is corrected to "poly[[di-μ2-aqua-diaqua-hemi-μ6-oxalato-barium(II)] 2,4,6-trinitro­phenolate monohydrate", {[Ba(C2O4)0.5(H2O)4]C6H2N3O7·H2O}n.
doi:10.1107/S1600536807067542
PMCID: PMC2914902  PMID: 21200449
11.  μ-Oxalato-bis­[bis­(triphenyl­phosphine)copper(I)] dichloro­methane disolvate. Corrigendum 
Corrigendum to Acta Cryst. (2013), E69, m126.
An erroneous claim in the paper by Royappa et al. [Acta Cryst. (2013), E69, m126] is corrected and a reference added for a previously published report of a closely related structure.
doi:10.1107/S1600536814019692
PMCID: PMC4257190  PMID: 25484191
12.  Seven papers on fused-ring heterocyclic ketones containing an N-tosyl­pyrrolo­[3,4-c]pyrano moiety. Corrigenda 
Corrigenda to Acta Cryst. (2007), E63, o4363, o4364, o4434–o4435, o4436–o4437, o4438, o4489–o4490 and o4491–o4492.
Corrections are made to the name of an author in seven papers by Chinnakali et al. [Acta Cryst. (2007), E63, o4363, o4364, o4434–o4435, o4436–o4437, o4438, o4489–o4490 and o4491–o4492].
doi:10.1107/S1600536807063817
PMCID: PMC2914901  PMID: 21200448
13.  3-Acetyl-4-hydroxy­phenyl acrylate. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, o4725.
The chemical name in the title of the paper by Chakkara­varthi, Anthonysamy, Balasubramanian & Manivannan [Acta Cryst. (2007), E63, o4725] is corrected.
doi:10.1107/S1600536808034946
PMCID: PMC2959737  PMID: 21580807
14.  2-[4-(Diethyl­amino)phen­yl]-1-ethyl­imidazo[4,5-f][1,10]­phenanthroline. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, o1210–o1211.
The list of authors in the paper by Sun, Chen, Ling & Liu [Acta Cryst. (2007), E63, o1210–o1211] is corrected.
doi:10.1107/S1600536808021582
PMCID: PMC2960653  PMID: 21201562
15.  4-[3-(Chloro­meth­yl)-1,2,4-oxadiazol-5-yl]pyridine. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, o4654.
The title and the chemical diagram of the paper by Kang, Li, Zeng, Wang & Wang [Acta Cryst. (2007), E63, o4654] are corrected.
doi:10.1107/S1600536808007058
PMCID: PMC2961134  PMID: 21202159
16.  (Z)-1,2-Bis(4-nitro­phen­yl)ethene. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, o3999.
The name of the first author in the paper by Chen & Cao [Acta Cryst. (2007), E63, o3999] is corrected.
doi:10.1107/S1600536808009999
PMCID: PMC2961310  PMID: 21202160
17.  Reinvestigation of bis­(2,2′-bipyridine)(nitrato-κ2 O,O′)cobalt(III) hydroxide nitrate tetra­hydrate. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, m2975–m2976.
The chemical formula in the paper by Wojciechowska & Daszkiewicz [Acta Cryst. (2007), E63, m2975–m2976] is corrected.
doi:10.1107/S1600536810045472
PMCID: PMC3011626  PMID: 21589198
18.  Diholmium(III) tris­ulfate tetra­hydrate. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, i194.
The title and formula in the paper by Zhou et al. [Acta Cryst. (2007), E63, i194] are corrected.
doi:10.1107/S1600536812032849
PMCID: PMC3414092
19.  Redetermination of Zn2Mo3O8  
The crystal structure of dizinc trimolybdenum(IV) octa­oxide, Zn2Mo3O8, has been redetermined from single-crystal X-ray data. The structure has been reported previously based on neutron powder diffraction data [Hibble et al. (1999 ▶). Acta Cryst. B55, 683-697] and single-crystal data [McCarroll et al. (1957 ▶). J. Am. Chem. Soc. 79, 5410–5414; Ansell & Katz (1966 ▶) Acta Cryst. 21, 482–485]. The results of the current redetermination show an improvement in the precision of the structural and geometric parameters with all atoms refined with anisotropic displacement parameters. The crystal structure consists of distorted hexa­gonal-close-packed oxygen layers with stacking sequence abac along [001] and is held together by alternating zinc and molybdenum layers. The Zn atoms occupy both tetra­hedral and octa­hedral inter­stices with a ratio of 1:1. The Mo atoms occupy octa­hedral sites and form strongly bonded triangular clusters involving three MoO6 octa­hedra that are each shared along two edges, forming a Mo3O13 unit. All atoms lie on special positions. The Zn atoms are in 2b Wyckoff positions with 3m. site symmetry, the Mo atoms are in 6c Wyckoff positions with . m. site symmetry and the O atoms are in 2a, 2b and 6c Wyckoff positions with 3m. and . m. site symmetries, respectively.
doi:10.1107/S1600536809021928
PMCID: PMC2969349  PMID: 21582645
20.  Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations 
The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E.
This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.
doi:10.1107/S0108768110031873
PMCID: PMC2940256  PMID: 20841921
dispersion-corrected density functional theory; organic structures
21.  Crystal structures of deuterated sodium molybdate dihydrate and sodium tungstate dihydrate from time-of-flight neutron powder diffraction 
High-precision structural parameters for Na2MoO4·2D2O and Na2WO4·2D2O are reported based on refinement of high-resolution time-of-flight neutron powder diffraction data. Complementary Raman spectra are also provided.
Time-of-flight neutron powder diffraction data have been measured from ∼90 mol% deuterated isotopologues of Na2MoO4·2H2O and Na2WO4·2H2O at 295 K to a resolution of sin (θ)/λ = 0.77 Å−1. The use of neutrons has allowed refinement of structural parameters with a precision that varies by a factor of two from the heaviest to the lightest atoms; this contrasts with the X-ray based refinements where precision may be > 20× poorer for O atoms in the presence of atoms such as Mo and W. The accuracy and precision of inter­atomic distances and angles are in excellent agreement with recent X-ray single-crystal structure refinements whilst also completing our view of the hydrogen-bond geometry to the same degree of statistical certainty. The two structures are isotypic, space-group Pbca, with all atoms occupying general positions, being comprised of edge- and corner-sharing NaO5 and NaO6 polyhedra that form layers parallel with (010) inter­leaved with planes of XO4 (X = Mo, W) tetra­hedra that are linked by chains of water mol­ecules along [100] and [001]. The complete structure is identical with the previously described molybdate [Capitelli et al. (2006 ▸). Asian J. Chem. 18, 2856–2860] but shows that the purported three-centred inter­action involving one of the water mol­ecules in the tungstate [Farrugia (2007 ▸). Acta Cryst. E63, i142] is in fact an ordinary two-centred ‘linear’ hydrogen bond.
doi:10.1107/S2056989015011354
PMCID: PMC4518980  PMID: 26279871
neutron powder diffraction; sodium molybdate dihydrate; sodium tungstate dihydrate
22.  Crystallization and preliminary X-ray analysis of Na-ASP-1, a multi-domain pathogenesis-related-1 protein from the human hookworm parasite Necator americanus. Corrigendum 
A correction to the paper by Asojo et al. [(2005), Acta Cryst. F61, 391–394].
Data collection and instrument information reported in the article by Asojo et al. [(2005), Acta Cryst. F61, 391–394] are corrected.
doi:10.1107/S1744309110040972
PMCID: PMC3001672
pathogenesis-related proteins; hookworm; ASP; Necator americanus; ancylostoma; vaccines; erratum
23.  4-[(6-Chloro-2-pyrid­yl)meth­oxy]-3-(2,4-dichloro­phen­yl)-1-oxaspiro­[4.5]dec-3-en-2-one. Corrigendum 
Corrigendum to Acta Cryst. (2009), E65, o846.
The chemical name of the title compound in the paper by Xu, Huang & Guo [Acta Cryst. (2009), E65, o846] is corrected and the structural diagram is updated.
doi:10.1107/S1600536809023290
PMCID: PMC2969292  PMID: 21582640
24.  A neo-clerodane diterpene from Teucrium tomentosum. Corrigendum 
Corrigendum to Acta Cryst. (2004), E60, o117–o119.
The chemical name of the title compound in the paper by Devi, Malathi, Rajan, Aravind, Krishnakumari & Ravikumar [Acta Cryst. (2004), E60, o117–o119] is corrected and the structural diagram is updated.
doi:10.1107/S1600536809016146
PMCID: PMC2969727  PMID: 21582975
25.  2-(1H-Benzotriazol-1-yl)-1-(3-bromo­benzo­yl)ethyl benzoate. Corrigendum 
Corrigendum to Acta Cryst. (2009), E65, o392.
The chemical name of the title compound in the paper by Hu & Wang [Acta Cryst. (2009), E65, o392] is corrected and the structural diagram is updated.
doi:10.1107/S1600536809029390
PMCID: PMC2977303  PMID: 21583292

Results 1-25 (906779)