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Crystals
Volume 1
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Crystals, Volume 1, Issue 2 (June 2011) – 7 articles , Pages 22-77

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Research

355 KiB  
Article
A New Open-framework Iron Borophosphate from Ionic Liquids: KFe[BP2O8(OH)]
by Guangmei Wang and Anja-Verena Mudring
Crystals 2011, 1(2), 22-27; https://doi.org/10.3390/cryst1020022 - 19 Apr 2011
Cited by 14 | Viewed by 6381
Abstract
A new open-framework iron borophosphate, KFe[BP2O8(OH)], has been obtained by ionothermal synthesis from KH2PO4, FeCl3∙4H2O, H3BO3 and [C4mpyr]Br (1-butyl-1-methylpyrrolidinium bromide). Single-crystal X-ray diffraction analysis shows that [...] Read more.
A new open-framework iron borophosphate, KFe[BP2O8(OH)], has been obtained by ionothermal synthesis from KH2PO4, FeCl3∙4H2O, H3BO3 and [C4mpyr]Br (1-butyl-1-methylpyrrolidinium bromide). Single-crystal X-ray diffraction analysis shows that KFe[BP2O8(OH)] (monoclinic, P21/c, a = 9.372(2) Å , b = 8.146(2)Å , c = 9.587(2) Å, β = 101.18(3)°, V = 718.0(2)Å3 and Z = 4) has a three-dimensional (3-D) framework structure composed by {Fe(III)O5(OH)} octahedra as well as {BO3(OH)} and {PO4} tetrahedra. As anionic structural sub-unit, KFe[BP2O8(OH)], contains an infinite open-branched {[BP2O8(OH)]4-} chain which is formed by alternating {BO3(OH)} and {PO4} tetrahedra. {Fe(III)O5(OH)} octahedra share common O corners with five phosphate tetrahedra and the OH corner links to the hydrogen borate group to give a 3D framework. The negative charges of the inorganic framework are balanced by K+ ions. Full article
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172 KiB  
Communication
Synthesis and Crystal Structure of 9-(4,6-dichloro-1,3,5-triazin-2-yl)-9H-carbazole
by Aamer Saeed, Madiha Kazmi, Shahid Ameen Samra and Ulrich Flörke
Crystals 2011, 1(2), 28-33; https://doi.org/10.3390/cryst1020028 - 26 Apr 2011
Cited by 1 | Viewed by 7409
Abstract
A carbazole-triazine hybrid was prepared by addition-elimination between carbazole and 2,4,6-trichlorotriazine in the presence of base. The compound shows intensely blue fluorescence both in solution and solid state when irradiated with UV-radiation. The structure of (3) was supported by the spectroscopic [...] Read more.
A carbazole-triazine hybrid was prepared by addition-elimination between carbazole and 2,4,6-trichlorotriazine in the presence of base. The compound shows intensely blue fluorescence both in solution and solid state when irradiated with UV-radiation. The structure of (3) was supported by the spectroscopic data and unambiguously confirmed by the single crystal X-ray diffraction data. It was crystallized in the monoclinic space group C2/c with unit cell dimensions a = 20.280(3), b = 8.0726(14), c = 16.005(3) Å, α = γ = 90°, β = 98.947(3)°, V = 2588.3(8) ų, Z = 8. Full article
(This article belongs to the Special Issue Feature Paper)
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216 KiB  
Communication
Synthesis and Crystal Structure of 1-(3-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
by Aamer Saeed, Uzma Shaheen and Michael Bolte
Crystals 2011, 1(2), 34-39; https://doi.org/10.3390/cryst1020034 - 09 May 2011
Cited by 4 | Viewed by 6112
Abstract
The title thiourea was synthesized by reaction of 3,4,5-trimethoxybenzoyl isothiocyante with 3-fluoroaniline. The 3,4,5-trimethoxybenzoyl isothiocyante was produced in situ by reaction of 3,4,5-trimethoxybenzoyl chloride with ammonium thiocyanate in dry acetonitrile. The structure was confirmed by the spectroscopic, elemental analysis and single crystal X-ray [...] Read more.
The title thiourea was synthesized by reaction of 3,4,5-trimethoxybenzoyl isothiocyante with 3-fluoroaniline. The 3,4,5-trimethoxybenzoyl isothiocyante was produced in situ by reaction of 3,4,5-trimethoxybenzoyl chloride with ammonium thiocyanate in dry acetonitrile. The structure was confirmed by the spectroscopic, elemental analysis and single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 13.0966(9), b = 16.6460(13), c = 7.8448(5), β = 106.721(5)°, V 1637.9(2) ų, Z = 4. Full article
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736 KiB  
Article
Linear Trimeric Hafnium Clusters in Hf0.86(1)I3
by Jan Beekhuizen, Anja-Verena Mudring and Gerd Meyer
Crystals 2011, 1(2), 40-46; https://doi.org/10.3390/cryst1020040 - 10 May 2011
Cited by 1 | Viewed by 5946
Abstract
The reduction of hafnium tetraiodide, HfI4, with aluminum at 600 °C or 850 °C in the presence of a NaI flux resulted in black single crystals of Hf0.86(1)I3. This composition corresponds well to the upper end of [...] Read more.
The reduction of hafnium tetraiodide, HfI4, with aluminum at 600 °C or 850 °C in the presence of a NaI flux resulted in black single crystals of Hf0.86(1)I3. This composition corresponds well to the upper end of the non-stoichiometry range 0.89 ≤ x ≤ 1.00 previously reported for HfxI3. The crystal structure (a = 1250.3(2), c = 1999.6(3) pm, R-3m, Z = 18) is made up of hexagonal closest packed layers of iodide ions. One third of the octahedral holes would be filled as in TiI3 or ZrI3 if it were Hf1.00I3. In Hf0.86(1)I3, one out of six octahedral holes along [001] are, however, only occupied by 16%. In contrast to TiI3-I and ZrI3, one striking structural feature is in the formation of linear hafnium trimers with identical Hf―Hf distances of 318.3(2) pm rather than the formation of dimers. These may be associated with Hf―Hf bonding although only 2.64 electrons are available for one Hf5.16I18 column. Full article
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348 KiB  
Article
Short Intramolecular N–H⋯C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives
by Matthew G. Budge, Kathleen J. Muir, Geoffrey P. McQuillan and William T.A. Harrison
Crystals 2011, 1(2), 47-58; https://doi.org/10.3390/cryst1020047 - 08 Jun 2011
Cited by 4 | Viewed by 7018
Abstract
The syntheses and single-crystal structures of Mo(CO)3(phen)(dipy) (1), Mo(CO)3(biquin)(dipy) (2) and Mo(CO)3(dpme)(dipy) (3), (phen = 1,10-phenanthroline, C12H8N2; dipy = 2,2'-dipyridylamine, C10H9N [...] Read more.
The syntheses and single-crystal structures of Mo(CO)3(phen)(dipy) (1), Mo(CO)3(biquin)(dipy) (2) and Mo(CO)3(dpme)(dipy) (3), (phen = 1,10-phenanthroline, C12H8N2; dipy = 2,2'-dipyridylamine, C10H9N3; biquin = 2,2'-biquinoline, C18H12N2; dpme = 2,2'-dipyridylmethane, C11H10N2) are described. In each case, distorted fac-MoC3N3 octahedral coordination geometries arise for the metal atoms. Short intramolecular N–H…C interactions from the dipy N–H group to a carbonyl carbon atom occur in each structure. Crystal data: 1 (C25H17MoN5O3), Mr = 531.38, monoclinic, P21/n (No. 14), Z = 4, a = 11.0965 (5) Å, b = 13.0586 (6) Å, c = 16.6138 (8) Å, b = 108.324 (1)°, V = 2285.31 (18) Å3, R(F) = 0.035, wR(F2) = 0.070. 2 (C31H21MoN5O3), Mr = 607.47, monoclinic, P21/n (No. 14), Z = 4, a = 11.4788 (6) Å, b = 19.073 (1) Å, c = 11.9881 (6) Å, b = 95.179 (1)°, V = 2613.9 (2) Å3, R(F) = 0.030, wR(F2) = 0.076. 3 (C24H19MoN5O3), Mr = 521.38, monoclinic, P21/n (No. 14), Z = 4, a = 8.4222 (3) Å, b = 21.5966 (9) Å, c = 12.5011 (5) Å, b = 94.065 (1)°, V = 2268.12 (15) Å3, R(F) = 0.025, wR(F2) = 0.065. Full article
(This article belongs to the Special Issue Feature Paper)
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851 KiB  
Article
Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2·Ba(H2O)2(HC2O4)4
by Samuel J. Iveson, Chloe B. Johnston and William T.A. Harrison
Crystals 2011, 1(2), 59-68; https://doi.org/10.3390/cryst1020059 - 08 Jun 2011
Cited by 5 | Viewed by 7352
Abstract
The syntheses and single-crystal structures of Ba2(C2O4)(H2PO3)2 (1) and C2H10N2·Ba(H2O)2(HC2O4)4 (2) are described. [...] Read more.
The syntheses and single-crystal structures of Ba2(C2O4)(H2PO3)2 (1) and C2H10N2·Ba(H2O)2(HC2O4)4 (2) are described. Compound 1 is a three-dimensional mixed-anion framework containing BaO9 coordination polyhedra, which approximate to monocapped square anti-prisms: the connectivity of the BaO9 units via edges and triangular faces leads to a sheet structure. The oxalate ion in 1 is substantially twisted about its C–C bond [dihedral angle between the CO2 groups = 33.8 (3)°]. Compound 2 is a molecular salt containing ethylenediammonium dications and [Ba(HC2O4)4(H2O)2]2– dianions, which are linked by O–HLO and N–HLO hydrogen bonds. The BaO10 coordination polyhedron can be described as a distorted pentagonal anti-prism. Crystal data: 1 (C2H4Ba2O10P2), Mr = 524.68, monoclinic, C2/c (No. 15), Z = 4, a = 12.3829 (3) Å, b = 7.9124 (2) Å, c = 11.0858 (3) Å, b = 114.788 (2)°, V = 986.10 (4) Å3, R(F) = 0.016, wR(F2) = 0.040. 2 (C10H18BaN2O10), Mr = 591.60, monoclinic, C2/m (No. 12), Z = 2, a = 12.7393 (7) Å, b = 13.0111 (7) Å, c = 5.6050 (3) Å, b = 104.208 (4)°, V = 900.62 (8) Å3, R(F) = 0.027, wR(F2) = 0.054. Full article
(This article belongs to the Special Issue Feature Paper)
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321 KiB  
Article
Structures of Benzenesulfonylamino-3-(4-benzenesulfonyloxy-phenyl)-propionic acid and 2-(toluene-4-sulfonylamino)-3-[4-(toluene-4-sulponyl-oxy)-phenyl]-propionic acid: Variations in L-tyrosine Backbone Conformation, Intramolecular Aromatic π–π Stacking and Short C–H···O Interactions
by Muneeb Hayat Khan, Islam Ullah Khan, Muhammad Nadeem Arshad, H. M. Rafique and William T. A. Harrison
Crystals 2011, 1(2), 69-77; https://doi.org/10.3390/cryst1020069 - 14 Jun 2011
Cited by 2 | Viewed by 6927
Abstract
The syntheses and crystal structures of benzenesulfonylamino-3-(4-benzenesulfonyloxy-phenyl)-propionic acid (1) and 2-(toluene-4-sulfonylamino)-3-[4-(toluene-4-sulponyloxy)-phenyl]-propionic acid (2) are described. The L-tyrosine cores of the molecules show significant conformational differences. In 1, both organic molecules show intramolecular aromatic π–π stacking and in 2 [...] Read more.
The syntheses and crystal structures of benzenesulfonylamino-3-(4-benzenesulfonyloxy-phenyl)-propionic acid (1) and 2-(toluene-4-sulfonylamino)-3-[4-(toluene-4-sulponyloxy)-phenyl]-propionic acid (2) are described. The L-tyrosine cores of the molecules show significant conformational differences. In 1, both organic molecules show intramolecular aromatic π–π stacking and in 2 a very short intermolecular Cα–H···O interaction is seen. The structures of 1 and 2 are compared with those of related materials. Crystal data: 12·H2O·MeOH [2(C21H19NO7S2)·H2O·CH4O], Mr = 973.04, monoclinic, P21 (No. 4), a = 8.0078 (4) Å, b = 34.0704 (16) Å, c = 8.5506 (3) Å, β = 94.239 (3)°, V = 2326.47 (18) Å3, Z = 2, T = 296 K, R(F) = 0.062, wR(F2) = 0.157, 2·H2O (C23H25NO7S2·H2O), Mr = 507.56, monoclinic, P21 (No. 4), a = 5.7171 (7) Å, b = 24.359 (3) Å, c = 9.1043 (10) Å, β = 104.563 (6)°, V = 1227.2 (2) Å3, Z = 2, T = 296 K, R(F) = 0.055, wR(F2) = 0.092. Full article
(This article belongs to the Special Issue Feature Paper)
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