Fabbiani, Francesca P. A.

[["dc.bibliographiccitation.firstpage","1110"],["dc.bibliographiccitation.journal","Journal of Applied Crystallography"],["dc.bibliographiccitation.lastpage","1121"],["dc.bibliographiccitation.volume","42"],["dc.contributor.author","Dittrich, Birger"],["dc.contributor.author","Huebschle, Christian Bertram"],["dc.contributor.author","Holstein, Julian Jacob"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T11:21:31Z"],["dc.date.available","2018-11-07T11:21:31Z"],["dc.date.issued","2009"],["dc.description.abstract","The limiting factor for charge-density studies is crystal quality. Although area detection and low temperatures enable redundant data collection, only compounds that form well diffracting single crystals without disorder are amenable to these studies. If thermal motion and electron density rho(r) were deconvoluted, multipole parameters could also be refined with lower-resolution data, such as those commonly collected for macromolecules. Using the invariom database for first refining conventional parameters (x, y, z and atomic displacement parameters), de-convolution can be achieved. In a subsequent least-squares refinement of multipole parameters only, information on the charge density becomes accessible also for data not fulfilling charge-density requirements. A critical aspect of this procedure is the missing information on the correlation between refined and non-refined parameters. This correlation is investigated in detail by comparing a full multipole refinement on high-resolution and a blocked refinement on 'normal-resolution' data sets of ciprofloxacin hexahydrate. Topological properties and dipole moments are shown to be in excellent agreement for the two refinements. A 'normal-resolution' data set of ciprofloxacin hydrochloride 1.4-hydrate is also evaluated in this manner."],["dc.identifier.doi","10.1107/S0021889809034621"],["dc.identifier.isi","000271895700018"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/55792"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell Publishing, Inc"],["dc.relation.issn","0021-8898"],["dc.title","Towards extracting the charge density from normal-resolution data"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","416"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials"],["dc.bibliographiccitation.lastpage","426"],["dc.bibliographiccitation.volume","74"],["dc.contributor.author","Dittrich, B."],["dc.contributor.author","Fabbiani, F. P. A."],["dc.contributor.author","Henn, J."],["dc.contributor.author","Schmidt, M. U."],["dc.contributor.author","Macchi, P."],["dc.contributor.author","Meindl, K."],["dc.contributor.author","Spackman, M. A."],["dc.date.accessioned","2020-12-10T18:26:00Z"],["dc.date.available","2020-12-10T18:26:00Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1107/S2052520618010120"],["dc.identifier.eissn","2052-5206"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/75909"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","309"],["dc.bibliographiccitation.journal","Acta Crystallographica Section A Foundations and Advances"],["dc.bibliographiccitation.lastpage","316"],["dc.bibliographiccitation.volume","70"],["dc.contributor.author","Luebben, Jens"],["dc.contributor.author","Volkmann, Christian"],["dc.contributor.author","Grabowsky, Simon"],["dc.contributor.author","Edwards, Alison"],["dc.contributor.author","Morgenroth, Wolfgang"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Sheldrick, George M."],["dc.contributor.author","Dittrich, Birger"],["dc.date.accessioned","2018-11-07T09:37:55Z"],["dc.date.available","2018-11-07T09:37:55Z"],["dc.date.issued","2014"],["dc.description.abstract","The temperature dependence of H-U-iso in N-acetyl-L-4-hydroxyproline mono-hydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U-iso below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for this study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found."],["dc.description.sponsorship","Australian Research Council [DP110105347]"],["dc.identifier.doi","10.1107/S2053273314010626"],["dc.identifier.isi","000341686000001"],["dc.identifier.pmid","25970187"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/12141"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32952"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.issn","1600-5724"],["dc.relation.issn","0108-7673"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","On the temperature dependence of H-U-iso in the riding hydrogen model"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1396"],["dc.bibliographiccitation.issue","7"],["dc.bibliographiccitation.journal","CrystEngComm"],["dc.bibliographiccitation.lastpage","1406"],["dc.bibliographiccitation.volume","11"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Dittrich, Birger"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Gelbrich, Thomas"],["dc.contributor.author","Hursthouse, Michael B."],["dc.contributor.author","Kuhs, Werner F."],["dc.contributor.author","Shankland, Norman"],["dc.contributor.author","Sowa, Heidrun"],["dc.date.accessioned","2018-11-07T08:34:18Z"],["dc.date.available","2018-11-07T08:34:18Z"],["dc.date.issued","2009"],["dc.description.abstract","Two novel sodium salts of the antibiotic ciprofloxacin were crystallised at pressures of 0.25 and 0.6 GPa and subsequently recovered to ambient pressure. The structures are the first reported examples of ciprofloxacin chelating a Group I Lambda monovalent cation. Ambient-pressure crystallisation of the same solution used for high-pressure experiments, yielded crystals of the known hexahydrate. In a parallel study, the previously unknown structure of anhydrous ciprofloxacin was determined from powder diffraction data. The structures are described and compared using the XPac method."],["dc.description.sponsorship","Alexander von Humboldt Foundation"],["dc.identifier.doi","10.1039/b822987b"],["dc.identifier.isi","000267920400036"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/17779"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1466-8033"],["dc.title","Crystal structures with a challenge: high-pressure crystallisation of ciprofloxacin sodium salts and their recovery to ambient pressure"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","O120"],["dc.bibliographiccitation.journal","Acta Crystallographica Section C Structural Chemistry"],["dc.bibliographiccitation.lastpage","O124"],["dc.bibliographiccitation.volume","67"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Arlin, Jean-Baptiste"],["dc.contributor.author","Buth, Gernot"],["dc.contributor.author","Dittrich, Birger"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Herbst-Irmer, Regine"],["dc.contributor.author","Sowa, Heidrun"],["dc.date.accessioned","2018-11-07T08:58:41Z"],["dc.date.available","2018-11-07T08:58:41Z"],["dc.date.issued","2011"],["dc.description.abstract","The antibiotic ciprofloxacin [systematic name: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate], has been crystallized as a 2:3 solvate with 2,2-difluoroethanol, 2C(17)H(18)FN(3)O(3)center dot 3C(2)H(4)O(2), (I), and as a 3:14.5 hydrate, 3C(17)H(18)FN(3)O(3)center dot 14.5H(2)O, (II). The structure of (I) was determined using synchrotron X-ray diffraction data and refined as a two-component nonmerohedral twin. Both structures contain several independent molecules in the asymmetric unit: (I) contains two zwitterionic ciprofloxacin molecules and three difluoroethanol solvent molecules, while (II) contains three zwitterionic ciprofloxacin molecules and a mixture of ordered and disordered water molecules. The intermolecular interactions were analysed using fingerprint plots derived from Hirshfeld surfaces, providing a detailed description of the unique environment of each independent ciprofloxacin molecule."],["dc.identifier.doi","10.1107/S0108270111005488"],["dc.identifier.isi","000287974500017"],["dc.identifier.pmid","21368411"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/23702"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Int Union Crystallography"],["dc.relation.issn","2053-2296"],["dc.title","Intermolecular interactions, disorder and twinning in ciprofloxacin-2,2-difluoroethanol (2/3) and ciprofloxacin-water (3/14.5)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","2601"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","2609"],["dc.bibliographiccitation.volume","11"],["dc.contributor.author","Dittrich, Birger"],["dc.contributor.author","Warren, John E."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Morgenroth, Wolfgang"],["dc.contributor.author","Corry, Ben"],["dc.date.accessioned","2018-11-07T08:30:43Z"],["dc.date.available","2018-11-07T08:30:43Z"],["dc.date.issued","2009"],["dc.description.abstract","The X-ray single-crystal structure of methyl 2-aminoisobutyrate hydrochloride (Mc-AIB), a non-standard amino acid is reported at 10, 30, 50, 70 and 100 K. Fourier maps indicate the presence of rotational disorder of the hydrogen atoms of the ester methyl group. To study this effect in detail, high resolution data were collected with synchrotron radiation. The non-spherical molecular electron density was predicted with invariom scattering factors and subtracted from the density obtained from a full multipole refinement. This allows disorder to be distinguished from the molecular electron density at each temperature. The disorder is reduced between 100 K and 30 K, but still detectable even at 10 K. Hence, difference densities can be applied for the purpose of electronic structure validation and have the advantage of an absence of noise over Fourier methods. Ultra-low temperature experiments are foreseen to be useful in reducing such kinds of disorder in ultra-high resolution protein crystallography. Molecular dynamics simulations of Mc-AIB at temperatures between 10 and 100 K confirm the temperature dependence simulations of rotational motion of the methyl group seen experimentally. Modeling disorder in X-ray structure analysis will be an interesting future application of molecular dynamics simulations."],["dc.identifier.doi","10.1039/b819157c"],["dc.identifier.isi","000265836100004"],["dc.identifier.pmid","19421516"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/16955"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1463-9076"],["dc.title","Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","O2354"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U2506"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Dittrich, Birger"],["dc.date.accessioned","2018-11-07T11:08:15Z"],["dc.date.available","2018-11-07T11:08:15Z"],["dc.date.issued","2008"],["dc.description.abstract","The structure of the title compound, C(17)H(18)FN(3)O(3)center dot(6)H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N-H center dot center dot center dot O and O-H center dot center dot center dot O bonds."],["dc.description.sponsorship","Alexander von Humboldt Foundation; Emmy Noether Fellowship [DI 921/3-1]"],["dc.identifier.doi","10.1107/S1600536808037409"],["dc.identifier.isi","000261302200224"],["dc.identifier.pmid","21581328"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7665"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/52730"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell Publishing, Inc"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoli ne-3-carboxylate hexahydrate at 120 K"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","2541"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","CrystEngComm"],["dc.bibliographiccitation.lastpage","2550"],["dc.bibliographiccitation.volume","12"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Buth, Gernot"],["dc.contributor.author","Dittrich, Birger"],["dc.contributor.author","Sowa, Heidrun"],["dc.date.accessioned","2018-11-07T08:47:28Z"],["dc.date.available","2018-11-07T08:47:28Z"],["dc.date.issued","2010"],["dc.description.abstract","The effects of pressure on the structure of cyanocobalamin (vitamin B12) have been investigated by compressing a single crystal grown from water together with its mother liquor to 1.0 GPa. The structure of a crystal grown from water in situ in a capillary has also been re-determined at room temperature and pressure. A conformational rearrangement of selected amide side chains, reduced displacement parameters and remarkable solvent ordering have been observed at high pressure."],["dc.description.sponsorship","Alexander von Humboldt Foundation; University of Gottingen; KIT-ISS-Anka"],["dc.identifier.doi","10.1039/c003378b"],["dc.identifier.isi","000281142500007"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/20962"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1466-8033"],["dc.title","Pressure-induced structural changes in wet vitamin B12"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]