Charge-assisted hydrogen bonding in salts of 2-amino-1H-benzimidazole with 3-phenylpropynoic acid and oct-2-ynoic acid

2015 ◽  
Vol 71 (2) ◽  
pp. 146-151 ◽  
Author(s):  
Charmaine Arderne ◽  
Denise K. Olivier ◽  
Derek T. Ndinteh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Computational Chemistry ◽  
Ion Pairs ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
Symmetry Space ◽  
Graph Sets ◽  
Symmetry Space Group ◽  
Hydrogen Bonded

The 100 K structures of two salts, namely 2-amino-1H-benzimidazolium 3-phenylpropynoate, C7H8N3+·C9H5O2−, (I), and 2-amino-1H-benzimidazolium oct-2-ynoate, C7H8N3+·C8H11O2−, (II), both have monoclinic symmetry (space groupP21/c) and display N—H...O hydrogen bonding. Both structures show packing with corrugated sheets of hydrogen-bonded molecules lying parallel to the [001] direction. Two hydrogen-bonded ring motifs can be identified and described with graph setsR22(8) andR44(16), respectively, in both (I) and (II). Computational chemistry calculations performed on both compounds show that the hydrogen-bonded ion pairs are more energetically favourable in the crystal structure than their hydrogen–bonded neutral molecule counterparts.

Über das Oxomolybdat AgKCu3Mo4O16 mit Silber in siebenfacher Koordination / About the Oxomolybdate AgKCu3Mo4O16 with Silver in Seven-Fold Coordination

1995 ◽  
Vol 50 (2) ◽  
pp. 252-256 ◽  
Author(s):  
H. Szillat ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Silver Copper ◽  
Symmetry Space ◽  
Symmetry Space Group

Single crystals of AgKCu3Mo4O16 have been prepared by crystallization from melts and investigated by X-ray diffractometer techniques. This compound crystallizes with monoclinic symmetry, space group C2h5 - P21/c, a = 5.056(1), b = 14.546(4), c = 19.858(9) Å, β = 86.64(5)°, Z = 4. The crystal structure of AgKCu3Mo4O16 is closely related to K2Cu3Mo4O16 showing ribbons of edge-sharing CuO6 and AgO7 polyhedra. The ribbons are linked by tetrahedrally coordinated molybdenum and K2O10 groups. Another kind of MoO4 tetrahedra occupies the cavities inside the ribbons. The crystal structure and the coordination of silver, copper, potassium and molybdenum by oxygen are discussed with respect to K2Cu3Mo4O16.

Zur Synthese und Kristallstruktur von manganhaltigen Boratoxiden: MnFe(BO3)O und MnAl0,5Yo,5(BO3)O / Synthesis and Crystal Structure of Manganese Borate Oxides: MnFe(BO3)O and MnAl0,5Yo,5(BO3)O

1995 ◽  
Vol 50 (8) ◽  
pp. 1146-1150 ◽  
Author(s):  
Anne Utzolino ◽  
Karsten Bluhm
Keyword(s):  
Crystal Structure ◽  
Metal Ions ◽  
Single Crystals ◽  
Orthorhombic Symmetry ◽  
Monoclinic Symmetry ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Group D ◽  
Symmetry Space ◽  
Symmetry Space Group

Single crystals of the compounds MnFe(BO3)O (I) and MnAl0.5Y0.5(BO3)O (II), were obtained by a B2O3 flux technique. I crystallizes with orthorhombic symmetry, space group D162h -Pnma (Nr.62), a = 939.92; b = 319.41; c = 939.11 pm; Z = 4 and II with monoclinic symmetry, space group C52h-P21/n (Nr. 14). a = 325.6; b = 955.1; c = 929.2 pm; β = 90.70° ; Z = 4. I is isotypic to the mineral Warwickite, while II is a distorded variant of this structure. All metal ions are octahedrally coordinated. Both structures contain isolated, trigonal planar BO3 units and oxygen atoms that are not coordinated to boron.

Hochtemperatursynthese und Kristallchemie der Oxotantalate Cr2+0,761Ta2,095O6 und FeTa2O6 / High Temperature Synthesis and Crystal Chemistry of the Oxotantalates Cr2+0,761Ta2,095O6 and FeTa2O6

1995 ◽  
Vol 50 (5) ◽  
pp. 712-716 ◽  
Author(s):  
E. Peters ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Monoclinic Symmetry ◽  
Temperature Synthesis ◽  
Space Group ◽  
High Temperature Synthesis ◽  
Laser Techniques ◽  
Group D ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Black single crystals of Cr0.761Ta2.095O6 have been prepared by CO2-LASER techniques. This phase crystallizes with monoclinic symmetry, space group C52h-P21/c, a = 4.748(1). b = 4.750(2), c = 10.405(3) Å, β = 117.152(13)°, Z = 2. The crystal structure is closely related to the trirutile type, although the metal positions are partly statistically occupied by Cr2+ and Ta5+ or underoccupied by Ta5+, respectively. FeTa2O6, prepared by the same m ethod does neither show any statistic occupation nor deviations from the trirutile structure, space group D144h-P42/mnm, a = 4.7595(5) Å, c = 9.201(2)A, Z = 2 .

Isolierte 1∞[TeO5]-Oktaederketten im Bleitellurat Pb2TeO5 / Isolated 1∞[TeO5] Chains of Octahedra in the Lead Tellurate Pb2TeO5

1998 ◽  
Vol 53 (3) ◽  
pp. 287-290 ◽  
Author(s):  
B. Wedel ◽  
L. Wulff ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Lone Pair ◽  
Lattice Energy ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of Pb2TeO5 have been prepared by flux techniques. X-ray investigations showed a new crystal structure with monoclinic symmetry, space group C4S -Cc, a = 13.099(3), b = 5.714(1), c = 7.520(2) Å, β = 123,80(3)°, Z = 4. Pb2TeO5 is characterized by 1∞[TeO5] chains of octahedra isolated from each other and incorporated into an edge, corner and face connected frame of PbO7 polyhedra. Possible positions of the lone pair of electrons of Pb2+ are estimated by calculations of Coulomb terms of lattice energy.

Zwei Beispiele fiir partielle und totale Defekte im Ba▪Ln2Mo4O16-Typ: BaCu0,41▪0,59Pr2Mo4O16 und Ba▪Yb2Mo4O16 / Two Examples of Partial and Total Defects in the Ba▪Ln2Mo4O16-Typ: BaCu0,41▪0,59Pr2Mo4O16 and Ba▪Yb2Mo4O16

1996 ◽  
Vol 51 (1) ◽  
pp. 85-89 ◽  
Author(s):  
St. Gallinat ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Crystal Chemistry ◽  
Reference Compound ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
First Case ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of (I) BaCu0,41Pr2Mo4O16 and (II) BaYb2Mo4O16 have been prepared by flux technique. Both compounds crystallize with monoclinic symmetry, space group C62h-C2/c with (I): a = 5.352(11), b = 12.888(2), c = 19.399(4) Å; β = 90.89(3)°; (II): a = 5.181(7), b = 12.467(3), c -19.350(3) Å , β -91.93(2)°, Z = 4. The crystal structure is characterized by 1∞[BaMO12]-chains along [010]. In the first case the M positions are occupied by copper by about 41%, in the second case these positions remain completely unoccupied. With respect to the crystal chemistry of the reference compound Ba(Cu0.22Mg0,78)Nd2Mo4O16 all substances of the composition BaLn2Mo4O16 should be written as Ba▪Ln2Mo4O16 indicating the holes in the 1∞[BaMO12]-chains by ▪.

scholarly journals Crystal structures of two cross-bridged chromium(III) tetraazamacrocycles

2014 ◽  
Vol 70 (9) ◽  
pp. 148-152 ◽  
Author(s):  
Timothy J. Prior ◽  
Danny L. Maples ◽  
Randall D. Maples ◽  
Wesley A. Hoffert ◽  
Trenton H. Parsell ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Chloride Ions ◽  
Octahedral Geometry ◽  
The Other ◽  
Ring Size ◽  
Coordination Geometry ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
Symmetry Space ◽  
Symmetry Space Group

The crystal structure of dichlorido(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)chromium(III) hexafluoridophosphate, [CrCl2(C12H26N4)]PF6, (I), has monoclinic symmetry (space groupP21/n) at 150 K. The structure of the related dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)chromium(III) hexafluoridophosphate, [CrCl2(C14H30N4)]PF6, (II), also displays monoclinic symmetry (space groupP21/c) at 150 K. In each case, the CrIIIion is hexacoordinate with twocischloride ions and two non-adjacent N atoms boundcisequatorially and the other two non-adjacent N atoms boundtransaxially in acis-V conformation of the macrocycle. The extent of the distortion from the preferred octahedral coordination geometry of the CrIIIion is determined by the parent macrocycle ring size, with the larger cross-bridged cyclam ring in (II) better able to accommodate this preference and the smaller cross-bridged cyclen ring in (I) requiring more distortion away from octahedral geometry.

Ein Cadmium-Kupfer-Phosphat mit einfach überkappten trigonalen CdO6-Prismen-Netzen: Cd1.35Cu1.65(PO4)2

1996 ◽  
Vol 51 (2) ◽  
pp. 229-232 ◽  
Author(s):  
S. Münchau ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Melting Point ◽  
Single Crystals ◽  
Solid State Reactions ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
Symmetry Space ◽  
Light Green ◽  
Symmetry Space Group

Abstract Single crystals of Cd1.35Cu1.65(PO4)2 have been prepared by solid state reactions below the melting point of the starting compounds. The light green crystals crystallize with monoclinic symmetry, space group C52h-P21/c , a = 9.062(2), b = 11.669(2), c = 5.950(2) Å , β = 97.88(2)°, Z = 4. Cd1.35Cu1.65(PO4)2 shows relationship to the mineral graftonite. The crystal structure is characterized by nets of corner connected Cd2O12 polyhedra. One point position is statistically occupied by Cd2+ and Cu2+ ions.

Isolierte MnCl6-Oktaeder im Oxohalogeno-Vanadat Ba5(Mg0,4Mn0,6)(V2O7)2MnCl6 / Isolated MnCl6 Octahedra in the Oxohalogeno Vanadate Ba5(Mg0,4Mn0,6)(V2O7)2MnCl6

1997 ◽  
Vol 52 (4) ◽  
pp. 457-461 ◽  
Author(s):  
R. Rettich ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Melting Point ◽  
Vanadium Oxide ◽  
Single Crystals ◽  
Solid State Reactions ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
Symmetry Space ◽  
Symmetry Space Group

Single crystals of Ba5(Mg0,4Mn0,6)(V207)2MnCl6 have been prepared by solid state reactions of MgCO3, Mn2O3, V2O5 and BaCl2·2H2O below the melting point of BaCl2. The new vanadium oxide chloride crystallizeswith monoclinic symmetry, space group C42h-P2/c, a = 13.345(4), b = 5.711(2), c = 15.859(4) Å, β = 113.69(2)°, Z = 2. Special features of the crystal structure are isolated MnCl6 octahedra and layers created by divanadat groups and (Mg,Mn)O6 octahedra. The 2∞ [(Mg,Mn)V2O7] nets of Ba3(Mg0,4Mn0,6)(V2O7)2MnCl6 are discussed with respect to other oxohalogeno vanadates Containing divanadate groups.

Zur Kristallchemie eines Natrium-Cadmium-Oxoiridats: Na3Cd2IrO6 / On the Crystal Chemistry of a Sodium Cadmium Oxoiridate: Na3Cd2IrO6

1996 ◽  
Vol 51 (6) ◽  
pp. 822-825 ◽  
Author(s):  
S. Frenzen ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Sodium Chloride ◽  
Single Crystals ◽  
Crystal Chemistry ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of Na3Cd2IrO6 have been prepared by crystallization from melts in closed silver tubes. The crystal structure was investigated by X-ray techniques. Na3Cd2IrO6, crystallizes with monoclinic symmetry, space group C32h-C2/m; a = 5.663(2), b = 9.783(3), c = 5.689(2) Å, β = 109.95(2)°, Z = 2. It is isotypic to M+5A7+O6 (M = Li, Na; A = Re, Os) and shows relations to the sodium chloride structure in spite of an ordered distribution of Na+, Cd2+ and Ir5+

Zur Darstellung und Kristallstruktur eines neuen Kupfer-Antimon-Oxomolybdats: CuSbMo2O8 / On the Synthesis and Crystal Structure of a New Copper Antimony Oxomolybdate: CuSbMo2O8

1995 ◽  
Vol 50 (5) ◽  
pp. 717-720 ◽  
Author(s):  
H. Szillat ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Structure Type ◽  
Monoclinic Symmetry ◽  
Unknown Compound ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of the hitherto unknown compound CuSbMo2O8 were prepared by recrystallization from melts in closed copper tubes and investigated by X-ray diffractometer technique. CuSbMo2O8 crystallizes in a new structure type with monoclinic symmetry, space group C62h - I12/a1, a = 5.554(2), b = 4.916(1), c = 21.519(4) Å, β = 93.42(3)°, Z = 4. The crystal structure shows SbIII in a one-sided coordination by four oxygen. Molybdenum shows the rare octahedral coordination by oxygen. MoO6 and CuO6 octahedra form triple layers stacked and connected by Sb ions along [001].

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