R factor = 0.043; wR factor = 0.135; data-to-parameter ratio = 22.8. The asymmetric unit of the t... more R factor = 0.043; wR factor = 0.135; data-to-parameter ratio = 22.8. The asymmetric unit of the title Co III complex, [Co(NO2)2(C16H32N4)]ClO4 0.5H2O, comprises two complex cations, two perchlorate anions and a water molecule of crystallization. The Co III atoms exist within distorted octahedral N6 geometries defined by four N atoms of the macrocycle ligand and trans-N atoms derived from the nitrite anions. Systematic variations in the Co—N bond lengths are correlated with the presence of intramolecular N— H O(nitrite) hydrogen bonds. In the crystal, water-O— H O(perchlorate) hydrogen bonds, involving one of the independent perchlorate anions only, lead to supramolecular chains along the b-axis direction. The three-dimensional architecture is consolidated by numerous C—H O interactions. The crystal studied was a non-merohedral, racemic twin. Related literature For background to macrocycles and for related structures, see: Roy et al. (2006); Hazari et al. (2008). For the synthesis, s...
tetraazacyclotetradecane dihydrobromide dehydrate [H 2 L B¢ ]Br 2 2H 2 O and some of its metal c... more tetraazacyclotetradecane dihydrobromide dehydrate [H 2 L B¢ ]Br 2 2H 2 O and some of its metal complexes-Synthesis, characterization and antimicrobial studies
Two copper complex solvatomorphs, namely (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tet... more Two copper complex solvatomorphs, namely (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-κO)copper(II) 1.2-hydrate, [Cu(ClO4)2(C18H40N4)]·1.2H2O, (I), and (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-κO)copper(II), [Cu(ClO4)2(C18H40N4)], (II), are described and compared with each other and with a third, already reported, anhydrous diastereomer, denoted (III). Both compounds present very similar centrosymmetic coordination environments, with the Cu(II) cation lying on an inversion centre in a distorted 4+2 octahedral environment, defined by the macrocyclic N4 group in the equatorial sites and two perchlorate groups in trans-axial positions [one of the perchlorate ligands in (I) is partially disordered]. The most significant difference in molecular shape is seen in the orientation of the perchlorate anions, and the influence of this on the intramolecular hydrogen bonding is discussed. The (p...
Acta Crystallographica Section E Structure Reports Online, 2012
In the title hydrated salt, C16H38N42+·2ClO4−·H2O, the dication is protonated at the diagonally o... more In the title hydrated salt, C16H38N42+·2ClO4−·H2O, the dication is protonated at the diagonally opposite N atoms proximate to the –C(CH3)2– groups. Within the cavity, there are two ammonium–amine N—H...N hydrogen bonds. Supramolecular layers are formed in the crystal packing whereby the water molecule links two perchlorate anions, and the resultant aggregates are connected to the dicationsviaN—H...O hydrogen bonds. Layers, with an undulating topology, stack along theaaxis being connected by C—H...O interactions.
The isomeric cyclam ligands Me8[14]anes, designated by LA, LB and LC, produce, on reaction with z... more The isomeric cyclam ligands Me8[14]anes, designated by LA, LB and LC, produce, on reaction with zinc(II)nitrate, zinc(II)sulphate or zinc(II)chloride corresponding complexes, i.e. dinitrato/mononitrato-nitrate complexes [ZnL(NO3)2]/[ZnL(NO3)](NO3) (L=LA, LB or LC, where the indices A, B and C refer to differing orientations of the four methyl groups on secondary carbons of Me8[14]ane), the diaqua-sulphates [ZnL(H2O)2]SO4 (L=LA, LB or LC), and the diaqua
Acta Crystallographica Section E Structure Reports Online, 2011
metal-organic compounds m1582 Roy et al. [Cu(C 40 H 48 N 4)](ClO 4) 2 Acta Cryst. (2011). E67, m1... more metal-organic compounds m1582 Roy et al. [Cu(C 40 H 48 N 4)](ClO 4) 2 Acta Cryst. (2011). E67, m1581-m1582 supporting information sup-1
Acta Crystallographica Section E Structure Reports Online, 2012
The complete cation in the title hydrated molecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is gene... more The complete cation in the title hydrated molecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is generated by the application of crystallographic twofold symmetry; the perchlorate anion and water molecule are each disordered around a twofold axis. The NiIIatom exists within acis-N4O2donor set based on a strongly distorted octahedron and defined by the four N atoms of the macrocyclic ligand and two O atoms of a symmetrically coordinating acetate ligand. In the crystal, hydrogen bonding (water–acetate/perchlorate O—H...O and amine–perchlorate N—H...O) leads to layers in theabplane. The layers stack along thecaxis, being connected by C—H...O(water) interactions. The crystal studied was found to be a non-merohedral twin; the minor component refined to 15.9 (6)%.
Acta Crystallographica Section E Structure Reports Online, 2012
The CdIIatom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within acis-N4O2... more The CdIIatom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within acis-N4O2donor set provided by the tetradentate macrocyclic ligand and two O atoms of a nitrate anion; the coordination geometry is distorted octahedral. The lattice water molecule is located on a twofold rotation axis. N—H...O hydrogen bonds and weak C—H...O interactions link the complex cations into a supramolecular layer in thebcplane. Layers are connected by O—H...O hydrogen bonds between the lattice water molecule and the non-coordinating nitrate anion, as well as by weak C—H...O contacts.
R factor = 0.043; wR factor = 0.135; data-to-parameter ratio = 22.8. The asymmetric unit of the t... more R factor = 0.043; wR factor = 0.135; data-to-parameter ratio = 22.8. The asymmetric unit of the title Co III complex, [Co(NO2)2(C16H32N4)]ClO4 0.5H2O, comprises two complex cations, two perchlorate anions and a water molecule of crystallization. The Co III atoms exist within distorted octahedral N6 geometries defined by four N atoms of the macrocycle ligand and trans-N atoms derived from the nitrite anions. Systematic variations in the Co—N bond lengths are correlated with the presence of intramolecular N— H O(nitrite) hydrogen bonds. In the crystal, water-O— H O(perchlorate) hydrogen bonds, involving one of the independent perchlorate anions only, lead to supramolecular chains along the b-axis direction. The three-dimensional architecture is consolidated by numerous C—H O interactions. The crystal studied was a non-merohedral, racemic twin. Related literature For background to macrocycles and for related structures, see: Roy et al. (2006); Hazari et al. (2008). For the synthesis, s...
tetraazacyclotetradecane dihydrobromide dehydrate [H 2 L B¢ ]Br 2 2H 2 O and some of its metal c... more tetraazacyclotetradecane dihydrobromide dehydrate [H 2 L B¢ ]Br 2 2H 2 O and some of its metal complexes-Synthesis, characterization and antimicrobial studies
Two copper complex solvatomorphs, namely (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tet... more Two copper complex solvatomorphs, namely (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-κO)copper(II) 1.2-hydrate, [Cu(ClO4)2(C18H40N4)]·1.2H2O, (I), and (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-κO)copper(II), [Cu(ClO4)2(C18H40N4)], (II), are described and compared with each other and with a third, already reported, anhydrous diastereomer, denoted (III). Both compounds present very similar centrosymmetic coordination environments, with the Cu(II) cation lying on an inversion centre in a distorted 4+2 octahedral environment, defined by the macrocyclic N4 group in the equatorial sites and two perchlorate groups in trans-axial positions [one of the perchlorate ligands in (I) is partially disordered]. The most significant difference in molecular shape is seen in the orientation of the perchlorate anions, and the influence of this on the intramolecular hydrogen bonding is discussed. The (p...
Acta Crystallographica Section E Structure Reports Online, 2012
In the title hydrated salt, C16H38N42+·2ClO4−·H2O, the dication is protonated at the diagonally o... more In the title hydrated salt, C16H38N42+·2ClO4−·H2O, the dication is protonated at the diagonally opposite N atoms proximate to the –C(CH3)2– groups. Within the cavity, there are two ammonium–amine N—H...N hydrogen bonds. Supramolecular layers are formed in the crystal packing whereby the water molecule links two perchlorate anions, and the resultant aggregates are connected to the dicationsviaN—H...O hydrogen bonds. Layers, with an undulating topology, stack along theaaxis being connected by C—H...O interactions.
The isomeric cyclam ligands Me8[14]anes, designated by LA, LB and LC, produce, on reaction with z... more The isomeric cyclam ligands Me8[14]anes, designated by LA, LB and LC, produce, on reaction with zinc(II)nitrate, zinc(II)sulphate or zinc(II)chloride corresponding complexes, i.e. dinitrato/mononitrato-nitrate complexes [ZnL(NO3)2]/[ZnL(NO3)](NO3) (L=LA, LB or LC, where the indices A, B and C refer to differing orientations of the four methyl groups on secondary carbons of Me8[14]ane), the diaqua-sulphates [ZnL(H2O)2]SO4 (L=LA, LB or LC), and the diaqua
Acta Crystallographica Section E Structure Reports Online, 2011
metal-organic compounds m1582 Roy et al. [Cu(C 40 H 48 N 4)](ClO 4) 2 Acta Cryst. (2011). E67, m1... more metal-organic compounds m1582 Roy et al. [Cu(C 40 H 48 N 4)](ClO 4) 2 Acta Cryst. (2011). E67, m1581-m1582 supporting information sup-1
Acta Crystallographica Section E Structure Reports Online, 2012
The complete cation in the title hydrated molecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is gene... more The complete cation in the title hydrated molecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is generated by the application of crystallographic twofold symmetry; the perchlorate anion and water molecule are each disordered around a twofold axis. The NiIIatom exists within acis-N4O2donor set based on a strongly distorted octahedron and defined by the four N atoms of the macrocyclic ligand and two O atoms of a symmetrically coordinating acetate ligand. In the crystal, hydrogen bonding (water–acetate/perchlorate O—H...O and amine–perchlorate N—H...O) leads to layers in theabplane. The layers stack along thecaxis, being connected by C—H...O(water) interactions. The crystal studied was found to be a non-merohedral twin; the minor component refined to 15.9 (6)%.
Acta Crystallographica Section E Structure Reports Online, 2012
The CdIIatom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within acis-N4O2... more The CdIIatom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within acis-N4O2donor set provided by the tetradentate macrocyclic ligand and two O atoms of a nitrate anion; the coordination geometry is distorted octahedral. The lattice water molecule is located on a twofold rotation axis. N—H...O hydrogen bonds and weak C—H...O interactions link the complex cations into a supramolecular layer in thebcplane. Layers are connected by O—H...O hydrogen bonds between the lattice water molecule and the non-coordinating nitrate anion, as well as by weak C—H...O contacts.
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