New calculations of atomic scattering factors

Berghuis, J. B.; Haanappel, IJbertha; Potters, Marc; Loopstra, B.O.; MacGillavry, C. H.; Veenendaal, A. L.

doi:10.1107/s0365110x55001497

Cited by 334 publications

(131 citation statements)

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“…This discovery added ½HgO to the formula and accounted for a discrepancy between the chemical analysis and the composition calculated for a monohydrate. The scattering factors used were those of Berghuis, Haanappel, Potters, Loopstra, MacGillavry & Veenendaal (1955) for carbon, nitrogen, oxygen, chlorine and Cu +. The f curve for Cu+ was used instead of that for Cu e+, consistently with the principle (Pauling, 1948(Pauling, , 1960 that the partial ionic character of the metal-ligand bonds reduces the electrical charge on the central metal ion in a complex to + 1 or less.…”

Section: Methodsmentioning

confidence: 99%

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Freeman¹,

Robinson²,

Schoone³

1964

Acta Cryst

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A blue-green complex, glycylglycylglycinocopper(II) chloride sesquihydrate, has been crystallized from an aqueous solution containing equimolar proportions of glycylglycylglycine and cupric chloride. The boat-shaped crystals are monoclinic, space-group C2/c, with 8 formula units in a cell with dimensions a=21.36, b=6.72, c=15.64/~; fl=98 ° 15'.The metal atom is bonded to the terminal nitrogen and to the oxygen atom of the first peptide residue. In the crystal, the terminal carboxyl group is coordinated to a second copper atom, so that the structure consists of infinite -Cu-peptide-Cu-peptide-chains. These are cross-linked by a hydrogen-bond network making efficient use of the water molecules and chloride ions. The copper atoms are 5-coordinated. The configuration of the ligand atoms is tetragonal pyramidal: the 'top' of the pyramid is occupied by a water molecule and the corners of the base by the terminal nitrogen and peptide oxygen of one peptide chain, a carboxylic oxygen of another peptide, and a chloride ion.

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Section: Methodsmentioning

confidence: 99%

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Freeman¹,

Robinson²,

Schoone³

1964

Acta Cryst

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“…The R factor reduced to 0.101. In the final calculations, the following weight system was adopted, The atomic scattering factors used were those given by Berghuis, Haanappel, Potters, Loopstra, MacGillavry & Veenendaal (1955) for carbon and oxygen atoms and those given by Thomas & Umeda (1957) for bromine atoms. The final atomic parameters and their standard deviations are listed in Table 1, and the list of the observed and calculated structure factors is given in Table 2.…”

Section: Determination Of the Structurementioning

confidence: 99%

Determination of the crystal structure and the absolute configuration of (+)-2,2'-dihydroxy-1,1'-binaphthalene-3,3'-dicarboxylic acid dimethyl ester bromobenzene solvate

Akimoto¹,

Iitaka²

1969

Acta Crystallogr Sect B

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In order to establish the absolute configuration of binaphthyl derivatives, an X-ray diffraction study on the crystal structure of (+)-2,2'-dihydroxy-l,l'-binaphthalene-3,3'-dicarboxylic acid dimethyl ester bromobenzene solvate has been carried out. The crystals are monoclinic, space group P21 and the lattice constants are: a=15.78/~, b=9.22, c=9.12, fl=97"0 °. The unit cell contains two molecules together with two molecules of bromobenzene. The structure was solved by the heavy atom method using the bromine atoms of the solvate molecules. Refinement was carried out by the block-matrix least-squares method for 1213 observed reflexions including anisotropic temperature factors. The final R value was 0.101.It was found that the two naphthyl groups are twisted from the exact cis-conformation by an angle of 76038 ' . The absolute, configuration was determined by utilizing the anomalous dispersion effect of the bromine atom for Cu K~ radiation, showing that the molecule has the (R)-configuration.

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“…A list of observed and calculated structure factors is given in Table 1. The scattering factors of Berghuis et al (1955) for C, N and 0, and those of Tomiie & Stam (1958) for S were used.…”

Section: Structure Determinationmentioning

confidence: 99%

The crystal structures ofS-methylisothiourea sulphate [CH₃SC(NH₂)₂]₂⁺SO₄²⁻

Stam¹

1962

Acta Cryst

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Crystals of S-methylisothiourea sulphate are orthorhombic with space group Pcan. The unit-cell dimensions are: a =8-38, b = 11.32, c = 12.60/~.The structure was refined by least squares using three-dimensional X-ray data obtained with Cu Ka radiation. The final R-factor for 882 observed and 324 non-observed reflections was 15.2%. The SC(NH2) 2 part of the molecule is planar. The two C-S bonds have lengths of 1.79 and 1-74 A. The C-S-C angle is 104 °. The SO 4 ion does not deviate significantly from a regular tetrahedron; the average S-O distance is 1.463 A.

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New calculations of atomic scattering factors

Cited by 334 publications

References 0 publications

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Determination of the crystal structure and the absolute configuration of (+)-2,2'-dihydroxy-1,1'-binaphthalene-3,3'-dicarboxylic acid dimethyl ester bromobenzene solvate

The crystal structures ofS-methylisothiourea sulphate [CH₃SC(NH₂)₂]₂⁺SO₄²⁻

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New calculations of atomic scattering factors

Cited by 334 publications

References 0 publications

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Crystallographic studies of metal–peptide complexes. I. Glycylglycylglycinocopper(II) chloride sesquihydrate

Determination of the crystal structure and the absolute configuration of (+)-2,2'-dihydroxy-1,1'-binaphthalene-3,3'-dicarboxylic acid dimethyl ester bromobenzene solvate

The crystal structures ofS-methylisothiourea sulphate [CH3SC(NH2)2]2+SO42−

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The crystal structures ofS-methylisothiourea sulphate [CH₃SC(NH₂)₂]₂⁺SO₄²⁻