cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5061/dryad.kg4bc56/7
title: Dryad Item 10.5061/DRYAD.KG4BC56/7

description: (:tba)
DOI: 10.5061/dryad.kg4bc56/8
title: Dryad Item 10.5061/DRYAD.KG4BC56/8

description: (:tba)
DOI: 10.5061/dryad.kg4bc56/9
title: Dryad Item 10.5061/DRYAD.KG4BC56/9

description: (:tba)
DOI: 10.5517/ccdc.csd.cc220x12
title: CCDC 1907493: Experimental Crystal Structure Determination

description: Related Article: Brian W. Skelton, Murray V. Baker, Peter J. Barnard|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc220yqs
title: CCDC 1907545: Experimental Crystal Structure Determination

description: Related Article: Manik Lal Saha, Michael Schmittel, Jan W. Bats|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc220z7b
title: CCDC 1907561: Experimental Crystal Structure Determination

description: Related Article: Frank R. Fronczek|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15121/1504480
title: EGS Collab Experiment 1: Core Logs

description: Core logs from the EGS Collab project Experiment 1 for the stimulation (Injection) well (E1-I), the Production well (E1-P), and monitoring wells (E1-OT, E1-OB, E1-PST, E1-PSB, E1-PDT, and E1-PDB) on the 4850 Level of SURF (the Sanford Underground Research Facility), single PDF file, 5-ft run intervals. In the monitoring well IDs, "O" indicates that the well is orthogonal to the anticipated fracture plane, "P" indicates that the well is parallel to the anticipated fracture plane, "S" indicates a shallow well, "D" indicates a deep well, "T" refers to top, and "B" refers to bottom. Logs include: experiment number; borehole ID; depth interval; run number; final packed core box number; scribe line (yes/no; red-on-right convention); logging dates; logger initials; as well as sketches of core foliation, folding, and fracturing with additional details and notes on other features of interest.
DOI: 10.17632/w8gfstsyg9.1
title: SIMULATION THERMAL CONTROL PID CONSTRUCTION

description: The data presented here describes the behavior and characteristics of a closed chamber thermal system, with the technical capabilities needed in applications such as incubation, cell culture, refrigeration, dehydration or dry air sterilization. The dataset was collected from a low cost designed apparatus, approaching real world applications by including ambient air infiltrations, pressure and heating losses in a plastic container. This data article includes furthermore plain text data from temperature and electrical current sensors, an image that illustrates the control model, schematics of electronic circuitry needed and a 3D representation of the actual device in PDF format.
DOI: 10.5286/isis.e.rb1720120
title: Looking for the elusive alpha tin phase

description: The characteristics of metal alloys have always been considered crucial for the sound quality of organ pipes. Tin-rich materials were studied for conservation issues, like the so-called tin pest -a consequence of a tin crystal structure change. Tin pest is indeed an allotropic transformation of tin, from beta-phase (tetragonal structure) to alpha-phase (diamond-cubic structure). This phase transformation, spontaneous below 13.2 °C, is strongly accelerated by lower temperatures. Recently, we studied a wide set of tin-based pipe fragments but no alpha-phase was found. We thus propose to study a real and different commercial specimens, as a function of the temperature, after  24 hours at -50°C. Our measurements want to infer information on the degradation process, in order to make an assessment of neutron techniques as a diagnostic tool the conservation of organ pipes.
DOI: 10.5286/isis.e.rb1810654
title: The pressure dependence of the decomposition temperature of methane hydrate in the presence of ammonia

description: The properties of methane ammonia water mixtures are crucial for models of how the outer planets evolved and yet have not been much studied. This proposal is for beamtime to measure the effect of ammonia on the decomposition of methane hydrates at high pressure.
DOI: 10.5286/isis.e.rb1820351
title: Probing CoFeNi thin films using polarised neutrons

description: Near-equimolar multi-component alloys, known as high entropy alloys (HEAs), possess potential for the development of new functional micromaterials. HEAs can be stabilised by their high number of alloying components (&gt;4) to adopt the simple phases of pure elements rather than ordered intermetallic compounds. The phase stability may be tuned by careful alloy design, and the strategic selection of elements with the right chemical properties can lead to new combinations of structural and functional properties, which are highly desirable for magnetic thin-films. We have studied the possible elements in their tertiary form, including CoFeCr and CoFeNi thin films, to understand their basic magnetic behaviour before adding more elements to the alloys. The CoFeNi films showed unusual magnetic behaviour with thickness, and we would like to investigate this further using polarised neutrons.
DOI: 10.5286/isis.e.rb1820494
title: Magnetic excitations of heavily electron overdoped BaFe0.8Ni1.2As2

description: We have devoted much efforts to investigating the doping evolution of the magnetic excitations in electron doped BaFe2-xNixAs2 (x=0-0.6). Spin excitations for x=0-0.6 have been well studied. Though new discoveries such as spin excitation hardening and spectra weight decrease have been made in x=0.6, two issues remain to be explored experimentally by measuring higher doping. First, the spin gap size does not change from x=0.3 to 0.6, which is inconsistent with Fermi surface nesting picture and needs to be investigated. Second, since the decrease of the local susceptibility with doping is very slow, the effect of electron doping on the spin state of Fe needs to be investigated at much higher doping. Therefore, we propose to address the above issues by studying a much higher doping (x=1.2) using time-of-flight neutron scattering at MAPS, where we measured our x=0, 0.3 and 0.6 samples.
DOI: 10.5286/isis.e.rb1820638
title: Study of CEF and intermultiplet transitions in CeRu4Sn6 using neutron scattering: A bench marking experiment for comparison with RIXS

description: Abstract: Recently the intermetallic compound CeRu4Sn6 has attracted considerable attention due to Kondo insulator behaviour and a possible topological Kondo insulting ground state. We have investigated the crystal field and intermultiplet transitions using a resonant inelastic x-ray scattering (RIXS) experiments and compared the results with our old inelastic HET data of CeRu4Sn6. RIXS study reveals two CEF excitations of J=5/2 state near 30meV and 80meV, in addition to excitations near 300meV from J=5/2 to 7/2. As our HET data were measured with Ei=80meV, we are unable to make direct comparison. We therefore proposed to investigate CEF and intermultiplet transition of CeRu4Sn6 using MERLIN. The proposed experiment will provide results for the bench marking experiments between INS and RIXS.
DOI: 10.5517/ccdc.csd.cc220z8c
title: CCDC 1907562: Experimental Crystal Structure Determination

description: Related Article: Frank R. Fronczek|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc220z9d
title: CCDC 1907563: Experimental Crystal Structure Determination

description: Related Article: Frank R. Fronczek|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/kkcnyvprkvnhjg-ocozrvbesa-n.1
title: C22H17ClN2O4
title: InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      IR
DOI: 10.14272/kkcnyvprkvnhjg-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, CDCl3, ppm) δ = 52.4 (CH3), 52.6 (CH3), 117.9 (CHAr), 118.2 (CHAr), 127.5 (CHAr), 129.2 (2C, CHAr), 129.7 (Cquart.), 130.9 (2C, CHAr), 130.9 (Cquart.), 131.0 (CHAr), 131.1 (CHAr), 131.8 (CHAr), 132.4 (CHAr), 136.3 (Cquart.), 142.7 (Cquart.), 144.5 (Cquart.), 148.7 (Cquart.), 149.8 (Cquart.), 166.5 (Cquart., COOCH3), 167.1 (Cquart., COOCH3). Spectrum contains ca 10% impurities which is assumed to be the minor isomer (E/Z-isomerization of the -N=N- bond).
DOI: 10.14272/kkcnyvprkvnhjg-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.96 (s, 3H, CH3), 3.99 (s, 3H, CH3), 7.24–7.28 (m, 1H, CHAr), 7.23−7.30 (m, 1H, CHAr), 7.35−7.45 (m, 2H, CHAr), 7.56–7.59 (m, 2H, CHAr), 7.67 (d, J = 8.1 Hz, 1H, CHAr), 8.11–8.15, (m, 2H, CHAr), 8.24 (dd, J = 8.1 Hz, J = 1.7 Hz, 1H, CHAr), 8.43 (d, J = 1.4 Hz, 1H, CHAr). Spectrum contains ca 10% impurities which is assumed to be the minor isomer (E/Z-isomerization of the -N=N- bond).
DOI: 10.14272/kkcnyvprkvnhjg-ocozrvbesa-n/ir
title: IR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2947, 1719, 1604, 1438, 1275, 1228, 1211, 1169, 1113, 1059, 1024, 994, 930, 943, 780, 760, 743, 703, 603, 562, 480 cm–1.
DOI: 10.14272/kkcnyvprkvnhjg-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 409 (100) [M+H]+, 377 (17), 361 (9).
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n.1
title: C22H17ClN2O4
title: InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
DOI: 10.17632/8nmh5grxp8.1
title: Seagrass and Hydrographic Data for the Mediterranean Sea

description: The dataset includes 1,771 locations of major seagrass species, as well as 1,284 locations of seagrass absence (algorithmically produced), in the Mediterranean Sea. For each location, 217 biological, chemical, physics, and human-related parameters are available, which were merged from other publicly available data sources. As the most comprehensive dataset for seagrass in the Mediterranean to date, it is suitable for data analysis and machine learning.
DOI: 10.17632/g8srg5gwdx.1
title: SIMULATION THERMAL CONTROL PID MODELS

description: The data presented here describes the behavior and characteristics of a closed chamber thermal system, with the technical capabilities needed in applications such as incubation, cell culture, refrigeration, dehydration or dry air sterilization. The dataset was collected from a low cost designed apparatus, approaching real world applications by including ambient air infiltrations, pressure and heating losses in a plastic container. This data article includes furthermore plain text data from temperature and electrical current sensors, an image that illustrates the control model, schematics of electronic circuitry needed and a 3D representation of the actual device in PDF format. The raw data were measured in three different temperature ranges, using specific actuators for each stage, to be then simulated, analyzed or optimized using Matworks® software tools.
DOI: 10.5286/isis.e.rb1700051
title: Bacterial membrane disruption by layered double hydroxide particles

description: Layered double hydroxides (LDHs) have recently been identified as interesting drug delivery vehicles due to their ability to intercalate guest molecules. Additionally, LDHs display membrane-disrupting capabilities and antimicrobial effects on their own. However, understanding the relation between membrane interactions and antimicrobial effects is critical for the successful use of LDH as antimicrobial agents and as carriers of guest molecules such as antimicrobial peptides. In order to elucidate the membrane disruption mechanism of LDHs, we propose to investigate the effect of particle size by using three LDH particles with differing aspect ratios (42, 104, and 208 nm). Each particle will be measured with both bacteria-mimicking and mammalian-mimicking lipid membranes that have been contrast matched to D2O such that the only small angle scattering will be from the LDH particles.
DOI: 10.5286/isis.e.rb1720155
title: New Approaches to Producing Floating Supported Bilayers

description: The complex sample environment needed for floating supported bilayers has often led to a need to constantly redevelop the system to improve reproducibility. Here we plan to examine the fabrication  of floating supported bilayers below two differing grafted Self assembled monolayers; namely (15-Mercaptopentadecyl)-1-aminoethanol (SH(CH2)15CONHC2H4OH) and diothiol-dilaurylphosphatidylcholine (2SH-DLPC). The two SAM will be examined with and with free floating DPPC and then dDPPC/RaLPS bilayers. If successful the use of these relatively inexpensive and stable thiols should enhance our ability to produce realistic bio-mimetic membrane systems for the neutron reflection community.
DOI: 10.5286/isis.e.rb1720483
title: Aggregation effects on long length scales in solutions for organic photovoltaic devices

description: Solar cell materials are routinely used in many applications and many studies are ongoing which have three principle objectives. To increase the efficiency, reduce the cost of production and increase the lifetime of the device. In organic solar cells the efficiency can be increased by using an additive .However in organic photovoltaics what the use of additives does to the underlying structure is not well understood. However the solutions do form aggregates which evolve on the timescale of several hours. In our proposed study we will measure the large scale aggregate structure. This in concert with ongoing small angle neutron scattering and optical measurements will allow us to investigate the local structure and emission energies.
DOI: 10.5286/isis.e.rb1810132
title: The quest for the hydrogen-disordered counterpart of ice II

description: Water displays a highly complex phase diagram that is key to a range of critical processes, from the evolution of icy moons to that of the Earth's hydrosphere and even of life itself. Using ISIS facilities, our group has made tremendous progress exploring the phase diagram of ice. We discovered three new phases of ice labelled ices XIII, XIV and XV which are the hydrogen-ordered counterparts of ices V, XII and VI. This proposal focusses on ice II which is special in the sense that it is the only phase of ice for which the hydrogen-disordered counterpart has not been discovered yet. Using helium gas as a trick to stabilise ice II and a chemical hydrogen-disordering agent which we recently discovered, we now aim to finally prepare the so far illusive hydrogen-disordered ice II and to solve one of the last remaining mysteries in the phase diagram of water.
DOI: 10.5286/isis.e.rb1810504
title: Neutron inelastic scattering of the possible quantum spin ice state of Nd2Zr2O7 above ordering temperature

description: Nd2Zr2O7 is a new candidate for quantum spin ice proposed theoretically. It has a well-isolated dipolar-octupolar doublet with Ising anisotropy as the crystal field ground state of Nd3+ ion and the long range all-in/all-out magnetic order as the collective ground state. The spin Hamiltonian extracted from the spin wave excitations observed suggests a quantum spin ice state above the ordering temperature. The goal of this experiment is to investigate dynamical spin correlations of Nd2Zr2O7 above the ordering temperature by performing single crystal inelastic neutron scattering on the Orisis spectrometer. Elastic pinch point pattern and inelastic monopole continuum scattering are expected according to our calculations.
DOI: 10.5286/isis.e.rb1810656
title: Geometry Dependence of Emergent Magnetisation Dynamics in Interconnected Nanomagnets

description: Six days of OFFSPEC beam time is requested to expand our recent investigations of emergent magnetisation dynamics in ensembles of interconnected ring-shaped nanowires. In recent polarised neutron reflectivity (PNR) studies at OFFSPEC we showed that when these ensembles are subjected to rotating magnetic fields they host dynamic populations of domain walls, the equilibrium number of which develops emergently from the nature of domain wall interactions at ring junctions, which we control with the strength of the applied field. Here, we propose to explore these behaviours in arrays with differing symmetry and size to gain understanding of how the rings connectivity affects the emergent dynamics of the array as a whole
DOI: 10.5286/isis.e.rb1810719
title: SESANS of beetle scales and butterfly wings

description: Neutron scattering and in particular SESANS is able to give us excellent ensemble averaging of the optical properties of materials which exhibit structural colour. We plan to use SESANS to measure the volume fraction of chitin and air in ultra white beetle scales and give an effective g(r). We also want to use SESANS to measure the ridge architecture and optical nanostructure of a carefully selected subset of the south american heliconius butterflies. Here we have genetic information about these individuals and we would like to use the powerful averaging power of neutrons to probe what look essentially like grating structure. Larmor is highly sensitive to such structures and able to collect excellent data. Comparisons of these butterflies will help us to pinpoint DNA sequences that may be responsible for controlling the development and structuring of butterfly optical structure.
DOI: 10.5286/isis.e.rb1810762
title: Elucidating creep deformation mechanisms of Eurofer97 and Eurofer-ODS under constant load and constant strain control

description: Reduced activation ferritic/martensitic steels such as Eurofer 97 represent the most mature option for the fusion blanket structural material. Recently, powder metallurgy or spark plasma sintering techniques have been used to produce very high strength oxide dispersion strengthened Eurofer-ODS steels which have improved levels of creep resistance and irradiation tolerance. However, there remain concerns with these materials due to an incomplete understanding of its creep deformation mechanisms, and how the boundary condition (such as constant load or constant strain control which both widely exist in components operate at high temperature) can affect its creep deformation. It is thus timely to use in situ neutron diffraction to investigate how the addition of nanoparticle (Y2O3) affects the evolution of intergranular strain during constant load and constant strain control creep.
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n.1
title: C23H17F3N2O4
title: InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+

description: This dataset contains experimental data from a sample (InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
      
      Others
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n/1hnmr
title: 1H NMR (, InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.97 (s, 3H, CH3), 4.00 (s, 3H, CH3), 7.57 (d, J = 8.2 Hz, 2H), 7.61 (d, J = 7.9 Hz, 1H), 7.70 (d, J = 8.1 Hz, 1H), 7.73 (d, J = 7.9 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H, CHAr), 8.13, (m, 3H, CHAr), 8.26 (d, J = 8.1 Hz, 1H, CHAr), 8.44 (s, 1H, CHAr).
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, CDCl3, ppm) δ = 52.2 (CH3), 52.5 (CH3), 117.5 (CHAr), 121.7 (CHAr), 123.4 (CHAr), 129.0 (2C, CHAr), 129.6 (Cquart.), 130.2 (CHAr), 130.7 (Cquart.), 130.7 (2C, CHAr), 131.0 (CHAr), 131.2 (CHAr), 131.7 (CHAr), 135.2 (Cquart.), 142.4 (Cquart.), 144.3 (Cquart.), 149.2 (Cquart.), 153.3 (Cquart.), 166.3 (Cquart., COOCH3), 166.9 (Cquart., COOCH3). Spectrum contains ca 5% impurities which is assumed to be the minor isomer (E/Z-isomerization of the -N=N- bond).
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.98 (s, 3H, CH3), 4.00 (s, 3H, CH3), 7.40–7.47 (m, 2H, CHAr), 7.56–7.58 (m, 2H, CHAr), 7.66–7.71 (m, 2H, CHAr), 7.78 (s, 1H, CHAr), 8.12–8.15 (m, 2H, CHAr), 8.25 (d, J = 8.1 Hz, 1H, CHAr), 8.41 (s, 1H, CHAr). Spectrum contains ca 5% impurities which is assumed to be the minor isomer (E/Z-isomerization of the -N=N- bond).
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n/ir
title: IR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2957, 1716, 1605, 1432, 1384, 1281, 1235, 1198, 1151, 1102, 1068, 1026, 1003, 917, 876, 843, 811, 785, 756, 738, 701, 674, 599, 554, 476 cm–1.