Crystal structure of Tris(pyrrolidine-1-carbodithioato)iron(III)

1978 ◽  
Vol 31 (3) ◽  
pp. 547 ◽  
Author(s):  
S Mitra ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
High Spin ◽  
Iron Atom ◽  
Title Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
New Phase

The crystal structure of the title compound, [Fe{CS2N(CH2)4}3] (a new phase prepared from chloro-form/toluene solutions), has been determined by single-crystal X-ray diffraction at 295 K and refined to a residual of 0.059 for 5651 'observed' reflections. Crystals are monoclinic, P21/a, a 18.033(6), b 9.398(2), c 13.176(6) Ǻ, β 100.80(3)°, Z 4. The compound is a purely high-spin derivative, the iron atom being in the usual pseudo-D3 environment with <Fe-S> very long (2.456 Ǻ).

Crystal structure of μ-Oxo-bis-fac-[triaqua-1,10-phenanthrolineiron(III)] Tetrakis(nitrate) monohydrate

1984 ◽  
Vol 37 (7) ◽  
pp. 1405 ◽  
Author(s):  
PC Healy ◽  
JM Patrick ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
High Spin ◽  
Iron Atom ◽  
Title Compound ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Spin Iron

The crystal structure of the title compound, [(OH2)3(phen)FeOFe(phen)(OH2)3](NO3)4.(H2O)(phen = 1,10-phenanthroline), has been determined by single-crystal X-ray diffraction methods at 295 K, being refined by least-squares methods to a residual of 0.059 for 3467 independent 'observed'reflections. Crystals are monoclinic, P 21/c, a 18.202(6), b 9.771(4), c 19.459(7) �, β 94.46(3)�, Z = 4. Two of the four anions are disordered. Within the cation, the geometry is typical of high-spin iron(III). O(bridge)-Fe are 1.765(4), 1.784(4) �, with Fe-O-Fe 162.0(3)�. The three water molecules in the coordination sphere of each iron atom are fac; those trans to the O-Fe bond have long Fe-(OH2) distances [2.154(5), 2.125(5) �] compared to those trans to the phenanthroline chelates [2.028(5)-2.037(5) �]. Fe-N range from 2.143(6) to 2.166(6) �.

Crystal structure of Bis(2,6-diacetylpyridine dihydrazone)cobalt(II) diiodide monohydrate

1978 ◽  
Vol 31 (4) ◽  
pp. 737 ◽  
Author(s):  
BN Figgis ◽  
ES Kucharski ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
High Spin ◽  
Magnetic Moment ◽  
Small Proportion ◽  
Title Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Spin Isomer

The crystal structure of the title compound, [Co(C9H13N5)2] I2,H2O, has been determined by single-crystal X-ray diffraction at 295 K and refined by least squares to a residual of 0.058 for 3255 'observed' reflections. Crystals are triclinic, Pī, a 14.934(5), b 11.315(4), c 8.090(3)Ǻ, α 85.19(3), β 87.76(3), γ 74.10(3)°, Z 2. The distances from the cobalt to the central trimethine nitrogen atoms are 1.893(8) and 1.903(8)Ǻ consistent with the almost low-spin behaviour of the complex; the distal Co-N distances range between 2.045(8) and 2.140(8)Ǻ. One of the iodide anions appears to be disordered over two sites populated in the ratio 0.86:0.14; occupancy of the second site together with the magnetic moment of 2.1 BM may indicate a small proportion of the high-spin isomer.

Crystal structure of Tris(2-methyl-1,10-phenanthroline)iron(II) tetraphenylborate

1983 ◽  
Vol 36 (6) ◽  
pp. 1115 ◽  
Author(s):  
HA Goodwin ◽  
ES Kucharski ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Study ◽  
High Spin ◽  
Metal Atom ◽  
Title Compound ◽  
Point Symmetry ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure of the title compound [Fe(mphen)3] (BPh4)2 a high-spin derivative of iron(II), has been determined by a single crystal X-ray diffraction study at 295 K, being refined to a residual of 0.055 for 4079 'observed' reflections. Crystals are monoclinic P 21/c, a 12.326(8), b 15.387(8), c 3679(3) �, β 98.80(6)�, Z 4. The metal atom environment is considerably distorted from ideal D3 point symmetry; Fe-N distances range from 2.143(5) to 2.294(4)�.

Crystal structure of Bis(N,N-diethyldithiocarbamato)(isothiocyanato)iron(III)

1980 ◽  
Vol 33 (1) ◽  
pp. 221 ◽  
Author(s):  
CL Raston ◽  
WG Sly ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Nitrogen Atom ◽  
Single Crystal ◽  
Iron Atom ◽  
Title Compound ◽  
Complex Molecule ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure of the title compound [Fe(NCS)(S2CNEt2)2] has been determined by single-crystal X-ray diffraction methods at 295(1) K and refined to a residual of 0.054 for 998 'observed' reflections. Crystals are orthorhombic, P212121, with a 18.70(2), b 15.43(2), c 6.667(6)Ǻ, Z 4. The iron atom of the complex molecule [Fe(NCS)(S2CNEt2)2] is five- coordinated, being bonded by four sulfur atoms [Fe-S, 2.257-2.300(5) Ǻ] and the nitrogen atom of the thiocyanate [Fe-N, 1.91(2)Ǻ].

Crystal structure of (1,7,8,9-η-Bicyclo[5,2,0]nona-1(7),2,5,8-tetraen-4-one)tricarbonyliron(0)

1978 ◽  
Vol 31 (7) ◽  
pp. 1619 ◽  
Author(s):  
SR Hall ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Diffraction Data ◽  
Iron Atom ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray

The crystal structure of the title compound, [Fe(CO)3(C9H6O)], has been determined from single-crystal X-ray diffraction data at 295 K and refined by full-matrix least squares to a residual of 0.039 (2160 'observed' reflections). Crystals are monoclinic, P21/c, a 9.326(5), b 12.293(5), c 10.342(4) Ǻ, β 115.77(3)°, Z 4. The iron atom is symmetrically bound to the four atoms of the cyclobutadiene ring (<Fe- C> 2.055 Ǻ).

Crystal structure of Bis(tri-2-pyridylamine)cobalt(II) diperchlorate

1978 ◽  
Vol 31 (12) ◽  
pp. 2647 ◽  
Author(s):  
ES Kucharski ◽  
WR McWhinnie ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
High Spin ◽  
Metal Atom ◽  
Title Compound ◽  
Coordination Geometry ◽  
X Ray Diffraction ◽  
X Ray ◽  
The One

The crystal structure of the title compound, [Co((C5H4N)3N)2] (ClO4)2, has been determined by single-crystal X-ray diffraction at 295(1) K, i.e. in its pseudo-'high-spin' form, and refined by least squares to a residual of 0.061 for 4639 'observed' reflections. Crystals are monoclinic, P21/a, a 12.811(7), b 17.644(7), c 8.375(4) Ǻ, β 120.15(3)°, Z 2. Whereas in the iron(II) ('low-spin') analogue, the metal atom coordination geometry deviates only trivially from octahedral (<Fe-N> 1.982 Ǻ, <N-Fe-N> within the one ligand 88.1°), in the present compound Co-N ranges from 2.100(2) to 2.152(2) Ǻ and the intraligand N-Co-N angles range from 84.86(7) to 86.09(8)°.

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

Crystal structure of ab-Bis(3-methylpyridine)-dc,fe-bis(pentane-2,3,4-trione 3-oximato)iron(II)

1978 ◽  
Vol 31 (11) ◽  
pp. 2431 ◽  
Author(s):  
BN Figgis ◽  
CL Raston ◽  
RP Sharma ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
Chelate Ligands

The crystal structure of the title compound has been determined at 295 K by single-crystal X-ray diffraction and refined by least squares to a residual of 0.062. Crystals are monoclinic, P2/c, a 19.102(8), b 8.117(4), c 16.610(8) Ǻ, β 111.90(3)°, Z. Unlike the tris(α-oxyimino ketonato)iron(II) complexes which are fac, the present derivative is based upon substitution of the two picoline moieties into a mer derivative, trans to the nitrogen atoms of the chelate ligands. <Fe- N(picoline)> is 2.020; <Fe-N, O(chelate)> 1.880, 1.952 Ǻ.

Crystal Structure of Calcium Picrate Pentahydrate: A New Eight-Coordinate Stereochemistry for [M(bidentate)2(unidentate)4]

1979 ◽  
Vol 32 (2) ◽  
pp. 301 ◽  
Author(s):  
V Diakiw ◽  
TW Hambley ◽  
DL Kepert ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Single Crystal ◽  
Title Compound ◽  
Lattice Site ◽  
The Other ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triangular Face ◽  
X Ray

The crystal structure of the title compound, Ca(C6H2N307)2,5H2O, has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.049 for 1513 'observed' reflections. Crystals are orthorhombic, Pmab, a 24.169(6), b l0.292(7), c 8.554(2) �, Z 4. The stereochemistry about the calcium has not been observed previously for the system [M(bidentate)2- (unidentate)4]; in the present structure, the calcium is coordinated by a pair of bidentate picrate ligands and the four water molecules in an array in which three of the water molecules occupy a triangular face of a square antiprism, the overall array having m symmetry. The remaining water molecule occupies a lattice site with no close interaction with the other species.

O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate: structural evidence of the decomposition product and its oxalate salt

2019 ◽  
Vol 234 (9) ◽  
pp. 613-621
Author(s):  
Marc André Althoff ◽  
Jörn Frederik Martens ◽  
Marco Reichel ◽  
Manfred Metzulat ◽  
Thomas Matthias Klapötke ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Analytical Methods ◽  
Decomposition Product ◽  
X Ray Diffraction ◽  
X Ray ◽  
Rearrangement Process ◽  
Study Support ◽  
First Time

Abstract The molecular and single crystal structure of O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate oxalate, as determined by single crystal X-ray diffraction studies, is described for the first time; although this compound is well-known by industry and research from the mid-20th century. The known decomposition product of pure O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate could also be structurally characterized. Additionally, the compounds are characterized by recent analytical methods e.g. NMR. The findings of our study support the thesis that the isolated decomposition product must be a by-product of the thiono-thiolo rearrangement process of the title compound.

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