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Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Pinto D, Garavelli A, Bindi L.
PMID: 26428401
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:514-23. doi: 10.1107/S205252061501358X. Epub 2015 Sep 19.

The crystal structures of two new natural Bi oxysulfates with the formula Bi14O16(SO4)5 [labelled new phase I; monoclinic, space group C2, a = 21.658 (4), b = 5.6648 (9), c = 15.092 (3) Å, β = 119.433 (11)° and...

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Pinto D, Garavelli A, Bindi L. Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:514-23doi: 10.1107/S205252061501358X.
Pinto, D., Garavelli, A., & Bindi, L. (2015). Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71514-23. https://doi.org/10.1107/S205252061501358X
Pinto, Daniela, et al. "Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 514-23. doi: https://doi.org/10.1107/S205252061501358X
Pinto D, Garavelli A, Bindi L. Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:514-23. doi: 10.1107/S205252061501358X. Epub 2015 Sep 19. PMID: 26428401.
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Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Gagné OC, Hawthorne FC.
PMID: 26428406
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:562-78. doi: 10.1107/S2052520615016297. Epub 2015 Sep 30.

Published two-body bond-valence parameters for cation-oxygen bonds have been evaluated via the root mean-square deviation (RMSD) from the valence-sum rule for 128 cations, using 180,194 filtered bond lengths from 31,489 coordination polyhedra. Values of the RMSD range from 0.033-2.451...

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Gagné OC, Hawthorne FC. Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:562-78doi: 10.1107/S2052520615016297.
Gagné, O. C., & Hawthorne, F. C. (2015). Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71562-78. https://doi.org/10.1107/S2052520615016297
Gagné, Olivier Charles, and Hawthorne, Frank Christopher. "Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 562-78. doi: https://doi.org/10.1107/S2052520615016297
Gagné OC, Hawthorne FC. Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:562-78. doi: 10.1107/S2052520615016297. Epub 2015 Sep 30. PMID: 26428406; PMCID: PMC4591556.
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Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Glatz M, Stöger B, Kirchner K.
PMID: 28981000
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:941-949. doi: 10.1107/S205252061701006X. Epub 2017 Sep 27.

Crystals of cis-Re[(PNP

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Glatz M, Stöger B, Kirchner K. Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:941-949doi: 10.1107/S205252061701006X.
Glatz, M., Stöger, B., & Kirchner, K. (2017). Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73941-949. https://doi.org/10.1107/S205252061701006X
Glatz, Mathias, et al. "Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 941-949. doi: https://doi.org/10.1107/S205252061701006X
Glatz M, Stöger B, Kirchner K. Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:941-949. doi: 10.1107/S205252061701006X. Epub 2017 Sep 27. PMID: 28981000; PMCID: PMC5628399.
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Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Mora AJ, Belandria LM, Delgado GE, Seijas LE, Lunar A, Almeida R.
PMID: 28981004
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:968-980. doi: 10.1107/S2052520617011775. Epub 2017 Sep 29.

Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail the subtle nature of non-covalent interactions in the [2:1:1] multicomponent crystal of 1,1-aminocyclopentanecarboxylic acid:oxalic acid:water. The crystal, which is a hydrate salt of the amino acid...

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Mora AJ, Belandria LM, Delgado GE, et al. Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:968-980doi: 10.1107/S2052520617011775.
Mora, A. J., Belandria, L. M., Delgado, G. E., Seijas, L. E., Lunar, A., & Almeida, R. (2017). Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73968-980. https://doi.org/10.1107/S2052520617011775
Mora, Asiloé J, et al. "Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 968-980. doi: https://doi.org/10.1107/S2052520617011775
Mora AJ, Belandria LM, Delgado GE, Seijas LE, Lunar A, Almeida R. Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:968-980. doi: 10.1107/S2052520617011775. Epub 2017 Sep 29. PMID: 28981004.
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Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Bichler B, Holzhacker C, Glatz M, Stöger B, Kirchner K.
PMID: 26428402
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:524-34. doi: 10.1107/S2052520615015097. Epub 2015 Sep 19.

The systematic twinning of three 2,6-diaminopyridine-based Fe-PNP complexes is interpreted using order-disorder (OD) theory. The monoclinic [Fe(0)(PNP(Et)-(i)Pr)(CO)2] [P112(1)/b, Z' = 4] possesses pseudo-orthorhombic metrics and crystallizes as a reflection twin by pseudo-merohedry with the twin plane (100). The structure...

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Bichler B, Holzhacker C, Glatz M, et al. Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:524-34doi: 10.1107/S2052520615015097.
Bichler, B., Holzhacker, C., Glatz, M., Stöger, B., & Kirchner, K. (2015). Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71524-34. https://doi.org/10.1107/S2052520615015097
Bichler, Bernhard, et al. "Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 524-34. doi: https://doi.org/10.1107/S2052520615015097
Bichler B, Holzhacker C, Glatz M, Stöger B, Kirchner K. Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:524-34. doi: 10.1107/S2052520615015097. Epub 2015 Sep 19. PMID: 26428402.
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Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Vologzhanina AV, Kats SV, Penkova LV, Pavlenko VA, Efimov NN, Minin VV, Eremenko IL.
PMID: 26428404
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:543-54. doi: 10.1107/S2052520615015279. Epub 2015 Sep 30.

Interaction of 1-(1H-pyrazol-5-yl)ethanone oxime (H2PzOx) with copper(II) chloride in the presence of pyridine afforded a binuclear discrete [Cu2(HPzOx)2Cl2py2] complex, which was characterized by Fourier transform-IR and electron paramagnetic resonance (EPR) spectra, magnetochemistry and high-resolution X-ray diffraction experiments. Multipole refinement...

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Vologzhanina AV, Kats SV, Penkova LV, et al. Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:543-54doi: 10.1107/S2052520615015279.
Vologzhanina, A. V., Kats, S. V., Penkova, L. V., Pavlenko, V. A., Efimov, N. N., Minin, V. V., & Eremenko, I. L. (2015). Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71543-54. https://doi.org/10.1107/S2052520615015279
Vologzhanina, Anna V, et al. "Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 543-54. doi: https://doi.org/10.1107/S2052520615015279
Vologzhanina AV, Kats SV, Penkova LV, Pavlenko VA, Efimov NN, Minin VV, Eremenko IL. Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:543-54. doi: 10.1107/S2052520615015279. Epub 2015 Sep 30. PMID: 26428404.
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Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Dey D, Chopra D.
PMID: 28980982
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:781-793. doi: 10.1107/S2052520617006643. Epub 2017 Sep 13.

The cooperative roles of various structural motifs associated with the presence of different intermolecular interactions in the formation of molecular crystals are investigated in a series of trifluoromethylated phenylhydrazones. Out of the six compounds analysed, two exhibit three-dimensional structural...

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Dey D, Chopra D. Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:781-793doi: 10.1107/S2052520617006643.
Dey, D., & Chopra, D. (2017). Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73781-793. https://doi.org/10.1107/S2052520617006643
Dey, Dhananjay, and Chopra, Deepak. "Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 781-793. doi: https://doi.org/10.1107/S2052520617006643
Dey D, Chopra D. Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:781-793. doi: 10.1107/S2052520617006643. Epub 2017 Sep 13. PMID: 28980982.
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Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Wandtke CM, Weil M, Simpson J, Dittrich B.
PMID: 28980983
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:794-804. doi: 10.1107/S2052520617010745. Epub 2017 Sep 29.

Modelling coordination compounds has been shown to be feasible using the invariom method; for the best fit to a given set of diffraction data, additional steps other than using lookup tables of scattering factors need to be carried out....

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Wandtke CM, Weil M, Simpson J, et al. Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:794-804doi: 10.1107/S2052520617010745.
Wandtke, C. M., Weil, M., Simpson, J., & Dittrich, B. (2017). Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73794-804. https://doi.org/10.1107/S2052520617010745
Wandtke, Claudia M, et al. "Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 794-804. doi: https://doi.org/10.1107/S2052520617010745
Wandtke CM, Weil M, Simpson J, Dittrich B. Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:794-804. doi: 10.1107/S2052520617010745. Epub 2017 Sep 29. PMID: 28980983; PMCID: PMC5628397.
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Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-F\bar 1.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Mills SJ, Christy AG, Favreau G, Galea-Clolus V.
PMID: 28981001
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:950-955. doi: 10.1107/S2052520617010769. Epub 2017 Sep 28.

A new superstructure of the mineral camerolaite, Cu

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Mills SJ, Christy AG, Favreau G, et al. Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-F\bar 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:950-955doi: 10.1107/S2052520617010769.
Mills, S. J., Christy, A. G., Favreau, G., & Galea-Clolus, V. (2017). Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-F\bar 1. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73950-955. https://doi.org/10.1107/S2052520617010769
Mills, Stuart J, et al. "Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-F\bar 1." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 950-955. doi: https://doi.org/10.1107/S2052520617010769
Mills SJ, Christy AG, Favreau G, Galea-Clolus V. Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-F\bar 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:950-955. doi: 10.1107/S2052520617010769. Epub 2017 Sep 28. PMID: 28981001.
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Empirical Lewis acid strengths for 135 cations bonded to oxygen.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Gagné OC, Hawthorne FC.
PMID: 28981002
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:956-961. doi: 10.1107/S2052520617010988. Epub 2017 Sep 28.

New and updated Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths. A strong correlation between Lewis acid strength and ionization energy is shown, and correlation with electronegativity is confirmed.

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Gagné OC, Hawthorne FC. Empirical Lewis acid strengths for 135 cations bonded to oxygen. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:956-961doi: 10.1107/S2052520617010988.
Gagné, O. C., & Hawthorne, F. C. (2017). Empirical Lewis acid strengths for 135 cations bonded to oxygen. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73956-961. https://doi.org/10.1107/S2052520617010988
Gagné, Olivier Charles, and Hawthorne, Frank Christopher. "Empirical Lewis acid strengths for 135 cations bonded to oxygen." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 956-961. doi: https://doi.org/10.1107/S2052520617010988
Gagné OC, Hawthorne FC. Empirical Lewis acid strengths for 135 cations bonded to oxygen. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:956-961. doi: 10.1107/S2052520617010988. Epub 2017 Sep 28. PMID: 28981002.
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High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Yoshiasa A, Nakatani T, Nakatsuka A, Okube M, Sugiyama K, Mashimo T.
PMID: 27240769
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:381-8. doi: 10.1107/S2052520616005114. Epub 2016 May 26.

A high-temperature single-crystal X-ray diffraction study of a synthetic PbTiO3 perovskite was carried out over the wide temperature range 298-928 K. A transition from a tetragonal (P4mm) to a cubic (Pm \bar 3 m) phase has been revealed near...

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Yoshiasa A, Nakatani T, Nakatsuka A, et al. High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016;72:381-8doi: 10.1107/S2052520616005114.
Yoshiasa, A., Nakatani, T., Nakatsuka, A., Okube, M., Sugiyama, K., & Mashimo, T. (2016). High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta crystallographica Section B, Structural science, crystal engineering and materials, 72381-8. https://doi.org/10.1107/S2052520616005114
Yoshiasa, Akira, et al. "High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 72 (2016): 381-8. doi: https://doi.org/10.1107/S2052520616005114
Yoshiasa A, Nakatani T, Nakatsuka A, Okube M, Sugiyama K, Mashimo T. High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:381-8. doi: 10.1107/S2052520616005114. Epub 2016 May 26. PMID: 27240769.
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Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Bhakar A, Pandey AH, Singh MN, Upadhyay A, Sinha AK, Gupta SM, Ganguli T.
PMID: 27240772
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:404-9. doi: 10.1107/S2052520616006508. Epub 2016 May 26.

The room-temperature synchrotron powder X-ray diffraction pattern of the single phase perovskite lead magnesium niobate (PMN) has shown significant broadening in the q range ∼ 5-7 Å(-1) compared with standard LaB6 synchrotron powder X-ray diffraction data, taken under similar...

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Bhakar A, Pandey AH, Singh MN, et al. Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016;72:404-9doi: 10.1107/S2052520616006508.
Bhakar, A., Pandey, A. H., Singh, M. N., Upadhyay, A., Sinha, A. K., Gupta, S. M., & Ganguli, T. (2016). Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method. Acta crystallographica Section B, Structural science, crystal engineering and materials, 72404-9. https://doi.org/10.1107/S2052520616006508
Bhakar, Ashok, et al. "Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 72 (2016): 404-9. doi: https://doi.org/10.1107/S2052520616006508
Bhakar A, Pandey AH, Singh MN, Upadhyay A, Sinha AK, Gupta SM, Ganguli T. Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:404-9. doi: 10.1107/S2052520616006508. Epub 2016 May 26. PMID: 27240772.
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