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1.  An ortho­rhom­bic polymorph of the ultraphosphate YP5O14  
Single crystals of yttrium penta­phosphate(V), YP5O14, were obtained by solid-state reaction. The ortho­rhom­bic title compound belongs to the family of ultraphosphates and is the second polymorph of this composition. It is isotypic with its Ho and Er analogues. The structure contains two bridging Q 2-type PO4 tetra­hedra and one branching Q 3-type PO4 tetra­hedron, leading to infinite ultraphosphate ribbons running along the a axis. The coordination polyhedron around the Y3+ cation may be described as distorted bicapped trigonal-prismatic. The YO8 polyhedra are isolated from each other. They are linked by corner-sharing to the O atoms of six Q 2-type and of two Q 3-type PO4 tetra­hedra into a three-dimensional framework.
doi:10.1107/S1600536809007193
PMCID: PMC2968816  PMID: 21582306
2.  The lanthanum(III) molybdate(VI) La4Mo7O27  
Crystals of the ortho­rhom­bic phase La4Mo7O27 (lanthanum molybdenum oxide) were obtained from a non-stoichiometric melt in the pseudo-ternary system La2O3–MoO3–B2O3. In the crystal structure, distorted square-anti­prismatic [LaO8] and monocapped square-anti­prismatic [LaO9] polyhedra are connected via common edges and faces into chains along [010]. These chains are arranged in layers that alternate with layers of [MoO4] and [MoO5] polyhedra parallel to (001). In the molybdate layers, a distorted [MoO5] trigonal bipyramid is axially connected to two [MoO4] tetra­hedra, forming a [Mo3O11] unit.
doi:10.1107/S1600536809026415
PMCID: PMC2977117  PMID: 21583295
3.  An ortho­rhom­bic polymorph of cerium(III) ultraphosphate, CeP5O14  
Cerium(III) ultraphosphate, CeP5O14, was synthesized by a high-temperature solution reaction between CeO2 and NH4H2PO4 in a Ce–P molar ratio of 1:12. Colourless crystals of the ortho­rhom­bic polymorph were obtained by cooling the melt of the mixture. The structure contains (P5O14)3− anionic ribbons linked by distorted CeO8 polyhedra.
doi:10.1107/S1600536808032972
PMCID: PMC2959646  PMID: 21580810
4.  A new polymorph of N-phenyl­phthalimide 
During an attempt to prepare a cocrystal of N-phenyl­phthalimide, C14H9NO2, with N-(2,3,4,5,6-penta­fluoro­phen­yl)phthalimide, a new ortho­rhom­bic polymorph of the first component was obtained. This new form has Z′ = 0.5 and the mol­ecule is located around a twofold axis, whereas in the previously reported polymorph (space group Pbca), the mol­ecule has no crystallographically imposed symmetry. Pairs of C—H⋯O inter­actions between inversion-related phthalimide units arrange mol­ecules into tapes that are further assembled into (010) layers via stacking inter­actions between phthalimide fragments [inter­planar distance = 3.37 (5) Å].
doi:10.1107/S1600536809006746
PMCID: PMC2968531  PMID: 21582305
5.  Redetermination of tantalum penta­bromide, (TaBr5)2  
Crystals of di-μ-bromido-bis­[tetra­bromidotantalum(V)], (TaBr5)2, were obtained by recrystallization at 773 K. A first crystal structure study of (TaBr5)2 was reported by Rolsten [J. Am. Chem. Soc. (1958) ▶, 80, 2952–2953], who analysed the powder diffraction pattern and came to the conclusion that it crystallizes isotypically with (NbBr5)2 in a primitive ortho­rhom­bic cell. These findings are not in agreement with our current results of a monoclinic C-centred structure. (TaBr5)2 is isotypic with α-(NbCl5)2. The crystal structure contains [TaBr6] octa­hedra sharing common edges forming [TaBr5]2 dimers. Two crystallographically independent dimers with symmetries m and 2/m and Ta⋯Ta distances of 4.1574 (11) and 4.1551 (15) Å, respectively, are present in the structure.
doi:10.1107/S1600536810032538
PMCID: PMC3007875  PMID: 21588474
6.  Decyl­ammonium octa­noate 
The title compound, C10H24N+·C8H15O2 −, forms a layered structure in which inter­molecular N+—H⋯O hydrogen bonds connect anions and cations, forming a two-dimensional network parallel to (010). The n-alkyl chains of the decyl­ammonium cations pack according to an ortho­rhom­bic ‘subcell’ with approximate dimensions 5.1 × 7.3 Å, and they are significantly distorted from planarity.
doi:10.1107/S1600536811005125
PMCID: PMC3052094  PMID: 21522407
7.  N-(4-Bromo­phen­yl)acetamide: a new polymorph 
A new polymorph of the title compound, C8H8BrNO, has been determined at 173 K in the space group P21/c. The previous room-temperature structure was reported to crystallize in the ortho­rhom­bic space group Pna21 [Andreetti et al. (1968 ▶). Acta Cryst. B24, 1195–1198]. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds forming chains along [010]. Weak C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005448
PMCID: PMC3588444  PMID: 23476627
8.  Redetermination of EuScO3  
Single crystals of europium(III) scandate(III), with ideal formula EuScO3, were grown from the melt using the micro-pulling-down method. The title compound crystallizes in an ortho­rhom­bic distorted perovskite-type structure, where Eu occupies the eightfold coordinated A sites (site symmetry m) and Sc resides on the centres of corner-sharing [ScO6] octa­hedra (B sites with site symmetry ). The structure of EuScO3 has been reported previously based on powder diffraction data [Liferovich & Mitchell (2004). J. Solid State Chem. 177, 2188–2197]. The results of the current redetermination based on single-crystal diffraction data shows an improvement in the precision of the structral and geometric parameters and reveals a defect-type structure. Site-occupancy refinements indicate an Eu deficiency on the A site coupled with O defects on one of the two O-atom positions. The crystallochemical formula of the investigated sample may thus be written as A(□0.032Eu0.968)BScO2.952.
doi:10.1107/S1600536809001433
PMCID: PMC2968298  PMID: 21581742
9.  Diytterbium(II) lithium indium(III) digermanide, Yb2LiInGe2  
The title compound, Yb2LiInGe2, a new ordered quaternary inter­metallic phase, crystallizes with the ortho­rhom­bic Ca2LiInGe2 type (Pearson code oP24). The crystal structure contains six crystallographically unique sites in the asymmetric unit, all in special positions with site symmetry .m.. The structure is complex and based on [InGe4] tetra­hedra, which share corners in two directions, forming layers parallel to (001). Yb atoms fill square-pyramidal (Yb1) and octa­hedral (Yb2) inter­stices between the [InGe4/2] layers, while the small Li+ atoms fill tetra­hedral sites.
doi:10.1107/S1600536810014595
PMCID: PMC2979241  PMID: 21578989
10.  Barium dierbium(III) tetra­sulfide 
Barium dierbium(III) tetra­sulfide, BaEr2S4, crystallizes with four formula units in the ortho­rhom­bic space group Pnma in the CaFe2O4 structure type. The asymmetric unit contains two Er, one Ba, and four S atoms, each with .m. site symmetry. The structure consists of channels formed by corner- and edge-sharing ErS6 octa­hedra in which Ba atoms reside. The resultant coordination of Ba is that of a bicapped trigonal prism.
doi:10.1107/S1600536813003541
PMCID: PMC3588518  PMID: 23476480
11.  A polymorph of terephthalaldehyde 
A new ortho­rhom­bic polymorph of terephthalaldehyde, C8H6O2, with a melting point of 372 K, has been obtained by recrystallization from ethanol. At room temperature, the crystals transform into the well known monoclinic form, with a melting point of 389 K. The crystal structure of the monoclinic form involves C—H⋯O hydrogen bonds, but no such bonds are observed in the orthorhombic form. The molecule is planar.
doi:10.1107/S1600536808022381
PMCID: PMC2962184  PMID: 21203265
12.  A second polymorph of aqua­(2,9-di­methyl-1,10-phenanthroline-κ2 N,N′)bis­(formato-κO)copper(II) 
A new monoclinic polymorphic form of the title compound, [Cu(HCO2)2(C14H12N2)(H2O)], is described. It differs from the first ortho­rhom­bic polymorph [Pan, Lin & Zheng (2005 ▶). Z. Kristallogr. New Cryst. Struct. 220, 495–496] in the deviation of the Cu atom relative to the plane of the 2,9-dimethyl-1,10-phenanthroline (dmp) ligand. In the present structure, the Cu atom is shifted from the mean plane of the dmp ligand by only 0.005 (1) Å, compared with 0.318 (6) Å in the ortho­rhom­bic form. Hydrogen-bonding and π–π stacking inter­actions (mean inter­planar distance of 3.59 Å in the title compound) in the two different polymorphs are both essential to the supra­molecular assembly.
doi:10.1107/S1600536808022812
PMCID: PMC2961975  PMID: 21203045
13.  A monoclinic polymorph of N,N′-bis­(2,6-diisopropyl­phen­yl)formamidine 
A new polymorph of N,N′-bis­(2,6-diisopropyl­phen­yl)formamidine, C25H36N2, is reported, which is different from the previously reported ortho­rhom­bic structure. The mol­ecule crystallizes in the E–anti configuration, with tautomeric disorder of the N-bonded H atoms and no clear distinction between imine and amine functionalities. The mol­ecules form hydrogen-bonded dimers with inter­molecular N⋯N distances shorter than those in the ortho­rhom­bic polymorph.
doi:10.1107/S160053680802076X
PMCID: PMC2962078  PMID: 21203162
14.  An ortho­rhom­bic polymorph of 5-[(4-methyl­phen­yl)diazen­yl]salicylaldehyde 
The title compound, C14H12N2O2, is an ortho­rhom­bic polymorph of the previously reported monoclinic form [Bakir et al. (2005 ▶). Acta Cryst. E61, o1611–o1613]. The dihedral angle between the aromatic rings is 4.32 (13)°. The mol­ecular structures of the two polymorphs, including short intra­molecular O—H⋯O hydrogen bonds between the the hydr­oxy and keto groups, are quite similar but their crystal packings are distinct. Unlike the monoclinic form, in which centrosymmetrically related hydr­oxy and keto groups form {⋯H⋯O}2 synthons via weak O—H⋯O contacts, leading to dimeric aggregates, in the ortho­rhom­bic form, the hydrogen bonding between these groups leads to the formation of supra­molecular chains orientated along the a axis.
doi:10.1107/S1600536809046868
PMCID: PMC2971774  PMID: 21578791
15.  2-Pyridone: monoclinic polymorph 
The asymmetric unit in the title compound, C5H5NO, comprises two independent but virtually identical mol­ecules of 2-pyridone, and represents a monoclinic polymorph of the previously reported ortho­rhom­bic (P212121) form [Penfold (1953 ▶). Acta Cryst. 6, 591–600; Ohms et al. (1984 ▶). Z. Kristallogr. 169, 185–200; Yang & Craven (1998 ▶). Acta Cryst. B54, 912–920]. The independent mol­ecules are linked into supra­molecular dimers via eight-membered {⋯HNC(O)}2 amide synthons in contrast to the helical supra­molecular chains, mediated by {⋯HNC(O)} links, found in the ortho­rhom­bic form.
doi:10.1107/S1600536809049496
PMCID: PMC2972078  PMID: 21578899
16.  A second ortho­rhom­bic polymorph of (Z)-3-(9-anthr­yl)-1-(2-thien­yl)prop-2-en-1-one1  
The title heteroaryl chalcone, C21H14OS, is a second ortho­rhom­bic polymorph which crystallizes in the space group P212121. The structure was previously reported [Fun et al. (2009 ▶). Acta Cryst. E65, o2168-o2169] in the space group Pna21. The bond distances and angles are similar in both structures. In contrast, the overall crystal packing is different from that in the first ortho­rhom­bic Pna21 polymorph in which mol­ecules were stacked into columns along the b axis and the thio­phene units of two adjacent columns were stacked in a head to tail fashion. In the present polymorph, mol­ecules are found to dimerize through a weak S⋯S inter­action [3.6513 (7) Å] and these dimers are arranged into sheets parallel to the bc plane. There are no classical hydrogen bonds in the packing which features short C⋯O [3.2832 (2)–3.6251 (9) Å], C⋯S [3.4879 (17)–3.6251 (19) Å] and S⋯O [2.9948 (16) Å] contacts, together with C—H⋯π inter­actions. Similar contacts were found in the other polymorph.
doi:10.1107/S1600536810000061
PMCID: PMC2979950  PMID: 21579743
17.  1,3-Bis(2-chloro­phen­yl)thio­urea: a monoclinic polymorph 
The title compound, C13H10Cl2N2S, represents a monoclinic polymorph of the previously reported ortho­rhom­bic form [Ramnathan et al. (1996 ▶). Acta Cryst. C52, 134–136]. The mol­ecule is twisted with the dihedral angle between the benzene rings being 55.37 (7)°. The N—H atoms are syn to each other, which contrasts their anti disposition in the ortho­rhom­bic form. In the crystal, mol­ecules assemble into zigzag chains along the c axis via N—H⋯S hydrogen bonds. Chains are connected into layers via C—H⋯Cl inter­actions, and these stack along the a axis.
doi:10.1107/S1600536811041894
PMCID: PMC3247371  PMID: 22219989
18.  A second ortho­rhom­bic polymorph of 2-(pyridin-4-ylmeth­oxy)phenol 
The crystal structure of the title compound, C12H11NO2, represents a new ortho­rhom­bic polymorph II of the previously reported ortho­rhom­bic form I [Zhang et al. (2009 ▶) Acta Cryst. E65, o3160]. In polymorph II, the six-membered rings form a dihedral angle of 13.8 (1)° [71.6 (1)° in I], and O—H⋯N hydrogen bonds link mol­ecules into chains along [100], whereas the crystal structure of I features hydrogen-bonded centrosymmetric dimers.
doi:10.1107/S1600536812014067
PMCID: PMC3344498  PMID: 22590260
19.  A novel monoclinic phase of impurity-doped CaGa2S4 as a phosphor with high emission intensity 
In the solid-state synthesis of impurity-doped CaGa2S4, calcium tetra­thio­digallate(III), a novel phosphor material (denominated as the X-phase), with monoclinic symmetry in the space group P21/a, has been discovered. Its emission intensity is higher than that of the known ortho­rhom­bic polymorph of CaGa2S4 crystallizing in the space group Fddd. The asymmetric unit of the monoclinic phase consists of two Ca, four Ga and eight S sites. Each of the Ca and Ga atoms is surrounded by seven and four sulfide ions, respectively, thereby sharing each of the sulfur sites with the nearest neighbours. In contrast, the corresponding sites in the ortho­rhom­bic phase are surrounded by eight and four S atoms, respectively. The photoluminescence peaks from Mn2+ and Ce3+ in the doped X-phase, both of which are supposed to replace Ca2+ ions, have been observed to shift towards the high energy side in comparison with those in the ortho­rhom­bic phase. This suggests that the crystal field around the Mn2+ and Ce3+ ions in the X-phase is weaker than that in the ortho­rhom­bic phase.
doi:10.1107/S1600536812019113
PMCID: PMC3379052  PMID: 22719273
20.  MnBa2(HPO4)2(H2PO4)2  
Crystals of manganese(II) dibarium bis­(hydrogenphosphate) bis­(dihydrogenphosphate), MnBa2(HPO4)2(H2PO4)2, were obtained by hydro­thermal synthesis. The title compound is isotypic with its CdII and CaII analogues. The structure is built up of an infinite {[Mn(HPO4)2(H2PO4)2]4−}n chain running along [100], which consists of alternate MnO6 octa­hedra and [PO4] tetra­hedra, in which the centrosymmetric MnO6 octa­hedra share their four equatorial O-atom corners with tetra­hedral [PO3(OH)] groups and their two axial apices with tetra­hedral [PO2(OH)2] groups. These chains are held together by BaO9 coordination polyhedra, developing into a three-dimensional structure. The O—H⋯O hydrogen bonds additionally stabilize the structural set-up. Due to the ionic radius of Mn2+ being much smaller than those of Ca2+ and Cd2+, this may imply that their adopted structure type has a great tolerance for incorporating various ions and the exploitation of more diverse compounds in the future is encouraged.
doi:10.1107/S1600536812022775
PMCID: PMC3379057  PMID: 22719278
21.  Redetermination of Ba2CdTe3 from single-crystal X-ray data 
The previous structure determination of the title compound, dibarium tritelluridocadmate, was based on powder X-ray diffraction data [Wang & DiSalvo (1999 ▶). J. Solid State Chem. 148, 464–467]. In the current redetermination from single-crystal X-ray data, all atoms were refined with anisotropic displacement parameters. The previous structure report is generally confirmed, but with some differences in bond lengths. Ba2CdTe3 is isotypic with Ba2 MX 3 (M = Mn, Cd; X = S, Se) and features 1 ∞[CdTe2/2Te2/1]4− chains of corner-sharing CdTe4 tetra­hedra running parallel [010]. The two Ba2+ cations are located between the chains, both within distorted monocapped trigonal–prismatic coordination polyhedra. All atoms in the structure are located on a mirror plane.
doi:10.1107/S1600536812038974
PMCID: PMC3470123  PMID: 23125567
22.  The iron phosphate CaFe3(PO4)3O 
A new iron phosphate, calcium triiron(III) tris­(phosphate) oxide, CaFe3(PO4)3O, has been isolated and shown to exhibit a three-dimensional structure built by FeO6 octa­hedra, FeO5 trigonal bipyramids and PO4 tetra­hedra. The FeOx (x = 5, 6) polyhedra are linked through common corners and edges, forming [Fe6O28]∞ chains with branches running along [010]. Adjacent chains are connected by the phosphate groups via common corners and edges, giving rise to a three-dimensional framework analogous to those of the previously reported SrFe3(PO4)3O and Bi0.4Fe3(PO4)3O structures, in which the Ca2+ cations occupy a single symmetry non-equivalent cavity.
doi:10.1107/S160053680902827X
PMCID: PMC2977148  PMID: 21583300
23.  Hydro­thermally synthesized α-Ba2P2O7  
Single crystals of α-Ba2P2O7, dibarium diphosphate, were obtained under hydro­thermal conditions. The structure belongs to the diphosphate A 2P2O7 series with A being an alkaline earth cation. α-Ba2P2O7 crystallizes isotypically with α-Sr2P2O7. All atomic sites have site symmetry m with the exception of two O atoms which reside on general positions. Both Ba2+ cations are coordinated by nine terminal O atoms from eclipsed diphosphate P2O7 anions to form a three-dimensional network throughout the structure.
doi:10.1107/S1600536810043527
PMCID: PMC3011656  PMID: 21589207
24.  Polymorphism and phase transition behavior of 6,6′-bis­(chloro­meth­yl)-1,1′,4,4′-tetra­methyl-3,3′-(p-phenyl­enedimethyl­ene)bis­(piperazine-2,5-dione) 
A crystallographic investigation of the title compound, C22H28Cl2N4O4, using crystals obtained under different crystallization conditions, revealed the presence of two distinct polymorphic forms. The mol­ecular conformation in the two polymorphs is very different: one adopts a ‘C’ shape, whereas the other adopts an ‘S’ shape. In the latter, the molecule lies across a crystallographic twofold axis. The ‘S’-shaped polymorph undergoes a reversible ortho­rhom­bic-to-monoclinic phase transition on cooling, whereas the structure of the ‘C’-shaped polymorph is temperature insensitive.
doi:10.1107/S0108270109024457
PMCID: PMC2720150  PMID: 19652319
25.  A new monoclinic polymorph of dichlorido­tetra­kis(dimethyl sulfoxide)­ruthenium(II) 
The title compound, cis,fac-dichloridotetra­kis(dimethyl sulfoxide)-κ3 S,κO-ruthenium(II), [RuCl2(C2H6OS)4], was obtained from newly synthesized ruthenium complexes of 3-amino-2-chloro­pyridine. The Ru atom has a distorted octa­hedral coordination with two cis-oriented chloride ligands and four dimethyl sulfoxide ligands. Three of the sulfoxide ligands are S-bonded in a fac configuration, while the fourth is O-bonded. The title compound represents a new, and fourth, polymorph of the complex. Two other monoclinic forms and an ortho­rhom­bic modification have been reported previously.
doi:10.1107/S160053680801996X
PMCID: PMC2961945  PMID: 21203015

Results 1-25 (84479)