scholarly journals Crystal structure of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane tetrachloride tetrahydrate from synchrotron X-ray data

2018 ◽  
Vol 74 (8) ◽  
pp. 1039-1041
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Synchrotron Radiation ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network

The crystal structure of the title salt, C20H44N4 4+·4Cl−·4H2O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit contains one half-cation (completed by crystallographic inversion symmetry), two chloride anions and two water molecules. There are two molecules in the unit cell. The Cl− anions and hydrate molecules are involved in hydrogen bonding. The crystal structure is stabilized by intermolecular hydrogen bonds involving the macrocycle N—H groups and water O—H groups as donors and the O atoms of the water molecules and the Cl− anions as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structure of 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane tetrachloride tetrahydrate from synchrotron X-ray data

2021 ◽  
Vol 77 (2) ◽  
pp. 213-216
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network

The crystal structure of the hydrated title salt, C22H48N4 4+·4Cl−·4H2O (C22H48N4 = H4 L = 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane), has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit comprises one half of the macrocyclic cation (completed by crystallographic inversion symmetry), two chloride anions and two water molecules. The macrocyclic ring of the tetracation adopts an exodentate (3,4,3,4)-D conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the macrocycle N—H groups and water O—H groups as donors, and the O atoms of the water molecules and chloride anions as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis(perchlorate) dichloride from synchrotron X-ray data

2020 ◽  
Vol 76 (3) ◽  
pp. 324-327 ◽  
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Chloride Anion ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network

The crystal structure of title salt, C14H36N4 4+·2ClO4 −·2Cl−, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit contains one half-cation (completed by crystallographic inversion symmetry), one perchlorate anion and one chloride anion. A distortion of the perchlorate anion is due to its involvement in hydrogen-bonding interactions with the cations. The crystal structure is consolidated by intermolecular hydrogen bonds involving the 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane N—H and C—H groups as donor groups, and the O atoms of the perchlorate and chloride anion as acceptor groups, giving rise to a three-dimensional network.

scholarly journals Crystal structure of 1,4,8,11-tetraazoniacyclotetradecane bis(dichromate) monohydrate from synchrotron data

2017 ◽  
Vol 73 (5) ◽  
pp. 755-758
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Three Dimensional ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Dichromate Anions

The asymmetric unit of the hydrated title salt, (C10H28N4)[Cr2O7]2·H2O [C10H28N4= H4(cyclam) = 1,4,8,11-tetraazoniacyclotetradecane], contains two half-cations (both completed by crystallographic inversion symmetry), two dichromate anions and one water molecule. The two [CrO7]2−anions exhibit a nearly staggered conformation, with bridging angles of 133.37 (11) and 136.28 (12)°. The distortions of the dichromate anions are due to their participation in hydrogen-bonding interactions with the water molecule and the cations. Intermolecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donor groups, and the O atoms of the dichromate anions as acceptor groups give rise to a three-dimensional network.

scholarly journals Crystal structure of bis[(oxalato-κ2O1,O2)(1,4,8,11-tetraazacyclotetradecane-κ4N)chromium(III)] dichromate octahydrate from synchrotron X-ray data

2017 ◽  
Vol 73 (3) ◽  
pp. 403-406 ◽  
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network ◽  
Oxalate Ligand ◽  
Distorted Octahedral

The asymmetric unit of the title compound, [Cr(C2O4)(C10H24N4)]2[Cr2O7]·8H2O (C10H24N4= 1,4,8,11-tetraazacyclotetradecane, cyclam; C2O4= oxalate, ox) contains one [Cr(ox)(cyclam)]+cation, one half of a dichromate anion that lies about an inversion centre so that the bridging O atom is equally disordered over two positions, and four water molecules. The terminal O atoms of the dichromate anion are also disordered over two positions with a refined occupancy ratio 0.586 (6):0.414 (6). The CrIIIion is coordinated by the four N atoms of the cyclam ligand and one bidentate oxalato ligand in acisarrangement, resulting in a distorted octahedral geometry. The Cr—N(cyclam) bond lengths are in the range 2.069 (2)–2.086 (2) Å, while the average Cr—O(ox) bond length is 1.936 Å. The macrocyclic cyclam moiety adopts thecis-V conformation. The dichromate anion has a staggered conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donors, and the O atoms of oxalate ligand, water molecules and the Cr2O72−anion as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structure of poly[diaqua(μ2-benzene-1,4-dicarboxylato-κ2O1:O4)(μ2-benzene-1,4-dicarboxylato-κ4O1,O1′:O4,O4′)bis(μ2-3,3′,5,5′-tetramethyl-4,4′-bipyrazole-κ2N:N′)dinickel(II)]

2015 ◽  
Vol 71 (6) ◽  
pp. m127-m128
Author(s):  
Chao Wu ◽  
Peng Cao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Packing ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Dimensional Network

The asymmetric unit of the polymeric title compound, [Ni(C8H4O4)(C10H14N4)(H2O)]n, contains one Ni2+cation, one coordinating water molecule, one 3,3′,5,5′-tetramethyl-4,4′-bipyrazole ligand and half each of two benzene-1,4-dicarboxylate anions, the other halves being generated by inversion symmetry. The Ni2+cation exhibits an octahedral N2O4coordination sphere defined by the O atoms of the water molecule and two different anions and the N atoms of two symmetry-relatedN-heterocycles. TheN-heterocycles and both anions bridge adjacent Ni2+cations into a three-dimensional network structure, with one of the anions in a bis-bidentate and the other in a bis-monodentate bridging mode. N—H...O and O—H...O hydrogen bonds between the N-heterocycles and water molecules as donor groups and the carboxylate O atoms as acceptor groups consolidate the crystal packing.

scholarly journals Crystal structure of bis[cis-(1,4,8,11-tetraazacyclotetradecane-κ4N)bis(thiocyanato-κN)chromium(III)] dichromate monohydrate from synchrotron X-ray diffraction data

2017 ◽  
Vol 73 (1) ◽  
pp. 72-75 ◽  
Author(s):  
Dohyun Moon ◽  
Masahiro Takase ◽  
Takashiro Akitsu ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Complex Salt ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Rotation Symmetry ◽  
X Ray ◽  
Dimensional Network ◽  
Distorted Octahedral

The structure of the complex salt,cis-[Cr(NCS)2(cyclam)]2[Cr2O7]·H2O (cyclam = 1,4,8,11-tetraazacyclotetradecane, C10H24N4), has been determined from synchrotron data. The asymmetric unit comprises of one [Cr(NCS)2(cyclam)]+cation, one half of a Cr2O72−anion (completed by inversion symmetry) and one half of a water molecule (completed by twofold rotation symmetry). The CrIIIion is coordinated by the four cyclam N atoms and by two N atoms ofcis-arranged thiocyanate anions, displaying a distorted octahedral coordination sphere. The Cr—N(cyclam) bond lengths are in the range 2.080 (2) to 2.097 (2) Å while the average Cr—N(NCS) bond length is 1.985 (4) Å. The macrocyclic cyclam moiety adopts thecis-V conformation. The bridging O atom of the dichromate anion is disordered around an inversion centre, leading to a bending of the Cr—O—Cr bridging angle [157.7 (3)°]; the anion has a staggered conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donor groups, and the O atoms of the Cr2O72−anion and water molecules as acceptor groups, giving rise to a three-dimensional network.

scholarly journals Crystal structure of bis(4-benzoylpyridine-κN)bis(methanol-κO)bis(thiocyanato-κN)nickel(II) methanol monosolvate

2019 ◽  
Vol 75 (2) ◽  
pp. 299-303 ◽  
Author(s):  
Carsten Wellm ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Pure Phase

The asymmetric unit of the title compound, [Ni(NCS)2(C12H9NO)2(CH3OH)2]·CH3OH, comprises one NiII cation, two thiocyanate anions, two 4-benzoylpyridine coligands, two coordinating, as well as one non-coordinating methanol molecule. The NiII cation is coordinated by two terminally N-bonded thiocyanate anions, the N atoms of two 4-benzoylpyridine coligands and the O atoms of two methanol ligands within a slightly distorted octahedron. Individual complexes are linked by intermolecular O—H...S hydrogen bonding into chains parallel to [010] that are further connected into layers parallel to (10\overline{1}) by C—H...S hydrogen bonds. Additional C—H...O hydrogen-bonding interactions lead to the formation of a three-dimensional network that limits channels extending parallel to [010] in which the non-coordinating methanol molecules are located. They are hydrogen-bonded to the coordinating methanol molecules. X-ray powder diffraction revealed that the compound could not be prepared as a pure phase.

scholarly journals Crystal structure of 3,14-dimethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.07,12]docosane bis(perchlorate) from synchrotron X-ray data

2021 ◽  
Vol 77 (5) ◽  
pp. 551-554
Author(s):  
Dohyun Moon ◽  
Sunghwan Jeon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
X Ray ◽  
Dimensional Network

The crystal structure of the title salt, C20H42N4 2+·2ClO4 −, has been determined using synchrotron radiation at 220 (2) K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit comprises one half of the organic dication, which lies about a center of inversion, and one perchlorate anion. The macrocyclic dication adopts the most stable endodentate trans-III conformation. The crystal structure is stabilized by intramolecular N—H...N, and intermolecular N—H...O and C–H...O hydrogen bonds involving the macrocycle N—H and C—H groups as donors and the O atoms of perchlorate anions as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structure of octane-1,8-diaminium 4,4′-(diazene-1,2-diyl)dibenzoate monohydrate

2018 ◽  
Vol 74 (5) ◽  
pp. 724-727
Author(s):  
Igor Elkin ◽  
Thierry Maris ◽  
Jan-Constantin Christopherson ◽  
Tristan H. Borchers ◽  
Christopher J. Barrett
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Water Molecule ◽  
Three Dimensional ◽  
The Self ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Dimensional Network

The title salt, C8H22N2 2+·C14H8N2O4 2−·H2O, represents a pseudo-polymer ionic material, resulting from the self-organizing behavior of 4,4′-azinodibenzoate dianions and doubly protonated, 1,8-diaminium-octane cations in aqueous solution. The asymmetric unit consists of two halves of octane 1,8-diaminium cations (the complete cations are both generated by crystallographic inversion symmetry), a 4,4′-azinodibenzoate anion [dihedral angle between the aromatic rings = 10.22 (4)°] and a water molecule of crystallization. One of the cations is in a fully extended linear conformation while the second one has a terminal C—C—C—N gauche conformation. In the crystal, the cations, anions and water molecules are linked into a three-dimensional network via a complex pattern of charge-assisted N—H...O and O—H...O hydrogen bonds.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

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