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1.  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
2.  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
3.  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
4.  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
5.  (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
6.  Poly[μ2-chlorido-nona­methyl-μ3-nitrato-tritin(IV)]. Corrigendum 
Corrigendum to Acta Cryst. (2007), E63, m2329.
An error in the original formulation of the title compound in the paper by Sadiq-ur-Rehman, Sherzaman, Ali, Shahzadi & Helliwell [Acta Cryst. (2007), E63, m2329] is corrected.The title compound in the paper by Sadiq-ur-Rehman, Sherzaman, Ali, Shahzadi & Helliwell [Acta Cryst. (2007), E63, m2329] was an unexpected product which seemed to have nitrate coordinated to three Sn atoms. However, it was noticed that the charges do not balance and that it is most likely that the nitrate is in fact a carbonate. Regrettably, there is no material to carry out microanalysis, but a plausible mechanism has been suggested to explain the unexpected formation of the product. Trimethyl­tin chloride will react with methanol in the presence of a base (4-hydroxy­piperidine) to give trimethyl­tin methoxide, which will rapidly hydrolyze in air to give the hydroxide. Both the methoxide and the hydroxide will react with atmospheric CO2 to give the carbonate (Bloodworth et al., 1967 ▶; Blunden et al., 1984 ▶; Sato, 1967 ▶). Me3SnCl + MeOH + base → Me3SnOMe + base·HCl Me3SnOMe + H2O → Me3SnOH + MeOH Me3SnOH + CO2 → Me3SnOCO2HMe3SnOCO2H + Me3SnOMe → Me3SnOCO2SnMe3 + MeOH. The carbonate then forms a coordination copolymer with trimethyl­tin chloride. The name of the title compound is corrected to poly[μ3-carbonato-μ3-chlorido-nona­methyl­tri­tin(IV)], [Sn3(CH3)9(CO3)Cl] (M r = 586.84).
doi:10.1107/S1600536808017091
PMCID: PMC2961754  PMID: 21202727
7.  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
8.  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
9.  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
10.  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
11.  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
12.  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
13.  (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
14.  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
15.  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
16.  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
17.  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
18.  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
19.  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
20.  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
21.  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
22.  2-Hydr­oxy-N′-[(E)-(3-hydr­oxy-2-naphth­yl)methyl­ene]benzohydrazide. Corrigendum 
Corrigendum to Acta Cryst. (2009), E65, o262.
The chemical name of the title compound in the paper by Sun, Li, Wang, Fu & Wang [Acta Cryst. (2009), E65, o262] is corrected and the structural diagram is updated.
doi:10.1107/S1600536809023472
PMCID: PMC2977429  PMID: 21583291
23.  Redetermination and absolute configuration of 6-hydroxy­salvinolone 
The crystal structure of the title compound [systematic name: 5,6,10-trihydr­oxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a-tetra­hydro­phenanthren-9(1H)-one], C20H26O4, has been reported previously [Salae et al. (2009 ▶). Acta Cryst. E65, o2379–o2380], but the absolute configuration could not be determined as there was no significant anomalous dispersion using data collected with Mo radiation. The absolute configuration has now been determined by refinement of the Flack parameter with data collected using Cu radiation. The absolute configuration at position 4a of the diterpenoid is (R)-methyl; other features of the mol­ecule and its crystal packing are similar to those previously described.
doi:10.1107/S1600536809053197
PMCID: PMC2980087  PMID: 21580037
24.  2,2′-(Piperazine-1,4-di­yl)diethanaminium dibenzoate 
The asymmetric unit of the title salt C8H22N4 2+·2C7H5O2 −, comprises two independent pairs of half a 2,2′-(piperazine-1,4-di­yl)diethanaminium dication plus a benzoate anion. The dications are symmetrical and lie across crystallographic centres of inversion. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100 [he domain fractions are 0.8645 (8) and 0.1355 (8)]. The anions and cations are linked by N—H⋯O hydrogen bonds and weak N—H⋯O inter­molecular inter­actions to form infinite two-dimensional networks parallel to [101]. The conformation adopted by the cation in the crystal structure is very similar to that adopted by the same cation in the structures of the 2-hy­droxy­benzoate [Cukrowski et al. (2012 ▶). Acta Cryst, E68, o2387], the nitrate and the tetra­hydrogen penta­borate salts.
doi:10.1107/S1600536812030115
PMCID: PMC3414314  PMID: 22904847
25.  Redetermination of the borax structure from laboratory X-ray data at 145 K 
The title compound, sodium tetraborate decahydrate (mineral name: borax), Na2[B4O5(OH)4]·8H2O, has been studied previously using X-ray [Morimoto (1956). Miner. J. 2, 1–18] and neutron [Levy & Lisensky (1978). Acta Cryst. B34, 3502–3510] diffraction data. The structure contains tetra­borate anions [B4O5(OH)4]2− with twofold rotation symmetry, which form hydrogen-bonded chains, and [Na(H2O)6] octa­hedra that form zigzag chains [Na(H2O)4/2(H2O)2/1]. The O—H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study by an average of 0.127 (19) Å.
doi:10.1107/S1600536808010441
PMCID: PMC2961317  PMID: 21202161

Results 1-25 (647698)