Profile analysis in single-crystal diffractometry

Diamond, R.M.

doi:10.1107/s0567739469000064

Cited by 292 publications

(101 citation statements)

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“…Finally, because the method provides a good estimate of the precision of the integrated intensity, it would be easy to optimize data collection by measuring each reflection to constant relative precision or some similar criterion. [See Clegg (1981) for an on-line implementation of Diamond's (1969) …”

Section: Discussionmentioning

confidence: 99%

“…More recently, Hanson, Watenpaugh, Sieker & Jensen (1979) have reported a method which may be thought of as an approximation to Diamond's (1969) method and to the one that we present below. It is a two-pass procedure which fits Gaussian peak shapes to the vectors of counts.…”

Section: Var[i(e)ljl=p + [W/(n--w)12 (B + B2) (14)mentioning

confidence: 99%

“…Thus the majority of the information (i) to (v) is wasted and as a result the estimation is not as accurate as is possible. Diamond (1969) has developed a profile-fitting method which does attempt to use all the available information. His results show it to be considerably more successful in the estimation of integrated intensities than any of the other methods.…”

Section: Var[i(e)ljl=p + [W/(n--w)12 (B + B2) (14)mentioning

confidence: 99%

“…for co scans b(x) will be approximately constant throughout the scan; (ii) the properties expected in the peak shape, e.g. re(x) is continuous and, in most cases, unimodal; (iii) the shape of the peaks already analysed; it has been observed that peak shape tends to vary only slowly through reciprocal space (Diamond, 1969); (iv) the position within the scan of the last measured reflection and the reliability of the diffractometer in moving from one reflection to the next; (v) for a multiple-counter diffractometer, the relative positions of the peaks within the simultaneously collected scans; this is defined by the setting geometry and, moreover, the peak shapes and backgrounds on these scans will usually be very similar.…”

mentioning

confidence: 99%

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A profile-fitting method for the analysis of diffractometer intensity data

Oatley¹,

French²

1982

Acta Cryst Sect A

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Section: Discussionmentioning

confidence: 99%

Section: Var[i(e)ljl=p + [W/(n--w)12 (B + B2) (14)mentioning

confidence: 99%

Section: Var[i(e)ljl=p + [W/(n--w)12 (B + B2) (14)mentioning

confidence: 99%

mentioning

confidence: 99%

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A profile-fitting method for the analysis of diffractometer intensity data

Oatley¹,

French²

1982

Acta Cryst Sect A

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“…Reflection intensities were evaluated by profile fitting of a 96-step peak scan among 20 shells procedure (Diamond, 1969). The model of the structure, completed by a combination of least-squares techniques and difference Fourier synthesis, was refined by full-matrix least-squares methods.…”

Section: C45mentioning

confidence: 99%

12-(N-Benzoylimino)-11,12-dihydrobenzimidazo[2,1-b][1,3,5]benzothiadiazepine

Song¹,

Jin²,

Jeong³

1996

Acta Crystallogr C

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The title compound, C21HI4N4OS, was prepared from the reaction of N-[2-( 1H-benzimidazol-2-ylthio)phenyl]-N'-benzoylthiourea with dicyclohexylcarbodiimide. A puckered seven-membered ring and a short H...H contact between two rings cause the whole molecule to be non-coplanar, even though the delocalized 7r-bonding system is planar. There is an intramolecular hydrogen bond between the amine H atom and the O atom of the carbonyl group. give a seven-membered 1,3,5-thiadiazepine compound, CommentThere is an intramolecular hydrogen bond between the amine H atom and the O atom of the carbonyl group, with a H...O contact distance of 1.99 (6) ,~,. The puckering of the seven-membered ring is illustrated by the torsion angles in Table 2. The mean plane of the benzimidazole nucleus (atoms N1, N2, C1-C7; r.m.s. A = 0.020A) forms dihedral angles of 63.6 (1) and 26.0 (2) °, respectively, with those of the benzene (C8-C13; r.m.s. A = 0.012A) and phenyl (C16-C21; r.m.s. ,6 = 0.010A) rings, which are inclined at an angle of 49.0 (2) ° with respect to one another. To the best of our knowledge, this X-ray structure analysis is the first example of a 1,3,5-thiadiazepine derivative. Experimental A solution of N'-benzoyl-N-[2-(1H-benzimidazol-2-ylthio)-phenyl]thiourea (0.81 g, 2 mmol) and DCC (0.62 g, 3 mmol) in 10 ml of acetonitrile was heated under reflux for 3 h. After completion of the reaction, the precipitated dicyclohexylthiourea was filtered off and the filtrate was evaporated in vacuo.The product was purified on a silica gel column (eluent 1:1 n-hexane:ethyl acetate) and recrystallized from dioxane solution (yield 70%, m.p. 435-436 K). S---C7 1.737 (6) N3---CI 3 1.408 (8) S----C8 Crystal data C21HI4N4OS1.768 (7) C I----C6 1.382 (8) NI----C71.301 (7) C8---CI 3 1.382 (9) N I----C I 1.406 (8) C 14---N4 1.294 (8) N2----C61.399 (8) N4---C 15 1.380 (8) N2---C141.406 (7) O---C 15 1.237 (7) N2----C71.412 (7) C15----CI6 1.485 (8) N3----C 14 1.356 (8)44.1 (10) (Received 25 April 1996; accepted 10 July 1996) Abstract The title molecule, C15H20NO5P, has a zwitterionic structure with strong intermolecular N...O and O...O hydrogen bonds. The coordination around phosphorus is distorted tetrahedral, with a maximum bond-angle deviation of 12 ° from the ideal. The P---C bond length.is 1.860 (4).A and the average P--O value is 1.518 (3)A.

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Reaction of mercury (II) dibromide with tris(n-butyl) phosphine telluride: Formation of an unusual (Hg Te)3 ring system

et al. 1996

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Tris(n‐butyl)phosphine telluride (R3PTe) yields, with HgBr2 from acetone solution, a very thermally and air sensitive crystalline solid. This solid has been identified as (HgBr2)4 · (TePR3)3. X‐ray diffraction analysis reveals that this compound contains a dimeric cation, [(HgTePR3)3Br5]2−2, in which each unit is characterized by a six‐membered ring made of alternating bonds between mercury and tellurium. The counter ion is a di‐nuclear anion [Hg2Br0]2−. The crystal belongs to the triclinic system, P1 group with a = 12.206(9) A, b = 17.613(10) A, c = 18.065(9) A, and Z = 2. The preparation of this new heterocyclic system and its decomposition under different conditions into Hg3Te2Br2 or HgTe are presented. © 1996 John Wiley & Sons, Inc.

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Profile analysis in single-crystal diffractometry

Cited by 292 publications

References 0 publications

A profile-fitting method for the analysis of diffractometer intensity data

A profile-fitting method for the analysis of diffractometer intensity data

12-(N-Benzoylimino)-11,12-dihydrobenzimidazo[2,1-b][1,3,5]benzothiadiazepine

Reaction of mercury (II) dibromide with tris(n-butyl) phosphine telluride: Formation of an unusual (Hg Te)3 ring system

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