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","O1215"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U1449"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.contributor.author","Bardin, Julie"],["dc.date.accessioned","2018-11-07T11:13:07Z"],["dc.date.available","2018-11-07T11:13:07Z"],["dc.date.issued","2008"],["dc.description.abstract","Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a, d] cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C(16)H(13)NO center dot C(2)HF(3)O(2). The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds to form an R(2)(2)(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4)."],["dc.identifier.doi","10.1107/S1600536808016577"],["dc.identifier.isi","000257167600126"],["dc.identifier.pmid","21202853"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7668"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/53817"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Cytenamide trifluoroacetic acid solvate"],["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","O1345"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U2649"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.date.accessioned","2018-11-07T11:13:06Z"],["dc.date.available","2018-11-07T11:13:06Z"],["dc.date.issued","2008"],["dc.description.abstract","In the crystal structure of the title compound [systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide-1,4dioxane(2/1)], 2C(16)H(13)NO center dot C(4)H(8)O(2), the cytenamide molecules form a hydrogen-bonded R(2)(2)(8) dimer. The solvent molecule is located between two adjacent cytenamide dimers and forms N-H center dot center dot center dot O hydrogen bonds with one cytenamide molecule from each dimer."],["dc.identifier.doi","10.1107/S1600536808018709"],["dc.identifier.isi","000257167600241"],["dc.identifier.pmid","21202967"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7669"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/53814"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Cytenamide-1,4-dioxane(2/1)"],["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","3875"],["dc.bibliographiccitation.issue","8"],["dc.bibliographiccitation.journal","Crystal Growth & Design"],["dc.bibliographiccitation.lastpage","3884"],["dc.bibliographiccitation.volume","15"],["dc.contributor.author","Saouane, Sofiane"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T09:53:48Z"],["dc.date.available","2018-11-07T09:53:48Z"],["dc.date.issued","2015"],["dc.description.abstract","The structural behavior a long-chain imidazolium-based ionic liquid [C(10)mim]Cl-water mixtures has been HP investigated in detail by low-teruperature arid high-pressure crystallization methods, and the solid forms have been fully characterized by single-crystal X-ray diffraction. Form I, a monohydrate, crystallizes from solutions containing 6-8% (w/w) water; its structure exhibits bilayers, in which the cations alternate from layer to layer to create hydrophobic and hydrophilic regions. Form II, which is a Z' > 1 structure, incorporates a variable amount of water content (from pseudo-hemihydrate to pseudo-monohydrate) depending on the sample treatment and environment; this form crystallizes from solutions containing < ca. 6% (w/w) water and exhibits a double bilayered structure characterized by ordered and disordered regions. Forms I and II have been obtained at both low-temperature and high-pressure conditions. Form III is a trihydrate that has been exclusively obtained under high-pressure conditions above 0.55 GPa from solutions containing >80% (w/w) water. This structure is closely related -to that of-form I. While homeotypic and isotypic structures of forms I and II have been previously reported, form III represents, to the best of our knowledge, the only example of a highly hydrated long-chain imidazolium-based ionic liquid isolated in the solid state. The formation of mesophases in the title compound has also been investigated by polarized optical microscopy, and the results were correlated with previous liquid-crystal Studies on related compounds."],["dc.description.sponsorship","DFG (Emmy Noether Grant) [FA 946/1-1]"],["dc.identifier.doi","10.1021/acs.cgd.5b00494"],["dc.identifier.isi","000359278800042"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/36403"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1528-7505"],["dc.relation.issn","1528-7483"],["dc.title","Structural Behavior of Long-Chain Imidazolium-Based Ionic Liquid [C(10)mim]Cl-Water Mixtures"],["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","3691"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Chemistry - A European Journal"],["dc.bibliographiccitation.lastpage","3698"],["dc.bibliographiccitation.volume","23"],["dc.contributor.author","Granero-Garcia, Ruben"],["dc.contributor.author","Falenty, Andrzej"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T10:26:40Z"],["dc.date.available","2018-11-07T10:26:40Z"],["dc.date.issued","2017"],["dc.description.abstract","In situ high-pressure crystallization and diffraction techniques have been applied to obtain two very structurally distinct semi-clathrates of the tert-butylamine-water system with hydration numbers 5.65 and 5.8, respectively, thereby considerably reducing a notable hydration gap between the monohydrate and the 71/4 -hydrate that results when crystallization space is explored by temperature alone. Both structures can be considered as an intriguing solid-state example of hydrophobic hydration, in which the water network creates wide tert-butylamine-filled channels stabilized by cross-linking hydrogen bonds. The existence of interconnected channels might also add low hydration structures to a list of potential targets for hydrogen storage. A detailed analysis of the topology of host water and host-guest interactions is reported and extended to those of other hydrates of the compound. This analysis offers new insight into properties of the tert-butylamine-water system and provides some clues as to the occurrence of the sizable number of hydrates of this compound."],["dc.description.sponsorship","DFG [FA 964/1-1]"],["dc.identifier.doi","10.1002/chem.201605090"],["dc.identifier.isi","000397502900022"],["dc.identifier.pmid","28092417"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/43092"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","PUB_WoS_Import"],["dc.publisher","Wiley-v C H Verlag Gmbh"],["dc.relation.issn","1521-3765"],["dc.relation.issn","0947-6539"],["dc.title","Dense Semi-Clathrates at High Pressure: A Study of the Water-tert-Butylamine System"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["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","O1295"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U2200"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.date.accessioned","2018-11-07T11:13:06Z"],["dc.date.available","2018-11-07T11:13:06Z"],["dc.date.issued","2008"],["dc.description.abstract","Cytenamide forms a 1:1 solvate with butyric acid [systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide-butanoic acid (1/1)], C(16)H(13)NO center dot C(4)H(8)O(2). The title compound crystallizes with one molecule of cytenamide and one of butyric acid in the asymmetric unit; these molecules are linked by N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds to form an R(2)(2)(8) heterodimer motif. Pairs of adjacent motifs are further connected via N-H center dot center dot center dot O interactions to form a discrete centrosymmetric assembly."],["dc.identifier.doi","10.1107/S1600536808018059"],["dc.identifier.isi","000257167600198"],["dc.identifier.pmid","21202925"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/53816"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5368"],["dc.title","Cytenamide-butyric acid (1/1)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1817"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Chemical Communications"],["dc.bibliographiccitation.lastpage","1819"],["dc.bibliographiccitation.volume","50"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Buth, Gernot"],["dc.contributor.author","Levendis, Demetrius C."],["dc.contributor.author","Cruz-Cabez, Aurora J."],["dc.date.accessioned","2018-11-07T09:46:35Z"],["dc.date.available","2018-11-07T09:46:35Z"],["dc.date.issued","2014"],["dc.description.abstract","The monohydrate form of the neurotransmitter gamma-amino butyric acid (GABA) has been crystallised in the 0.4-0.8 GPa pressure range, recovered to ambient pressure and then used as a seed. Theoretical calculations indicate that this hydrate is only thermodynamically favoured over the two anhydrous forms at high pressures."],["dc.identifier.doi","10.1039/c3cc48466a"],["dc.identifier.isi","000330774500009"],["dc.identifier.pmid","24400322"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/34906"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1364-548X"],["dc.relation.issn","1359-7345"],["dc.title","Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1238"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS"],["dc.bibliographiccitation.lastpage","+"],["dc.bibliographiccitation.volume","69"],["dc.contributor.author","Saouane, Sofiane"],["dc.contributor.author","Buth, Gernot"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T09:18:04Z"],["dc.date.available","2018-11-07T09:18:04Z"],["dc.date.issued","2013"],["dc.description.abstract","The X-ray single-crystal structure of (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, commonly known as (+)-6-aminopenicillanic acid (C8H12N2O3S) and a precursor of a variety of semi-synthetic penicillins, has been determined from synchrotron data at 150K. The structure represents an ordered zwitterion and the crystals are nonmerohedrally twinned. The crystal structure is composed of a three-dimensional network built by three charge-assisted hydrogen bonds between the ammonium and carboxylate groups. The complementary analysis of the crystal packing by the PIXEL method brings to light the nature and ranking of the energetically most stabilizing intermolecular interaction energies. In accordance with the zwitterionic nature of the structure, PIXEL lattice energy calculations confirm the predominance of the Coulombic term (-379.1kJmol-1) ahead of the polarization (-141.4kJmol-1), dispersion (-133.7kJmol-1) and repulsion (266.3kJmol-1) contributions."],["dc.identifier.doi","10.1107/S0108270113025924"],["dc.identifier.isi","000326651300009"],["dc.identifier.pmid","24192166"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/28321"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5759"],["dc.relation.issn","0108-2701"],["dc.title","Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]