XtaLAB mini

Benchtop small molecule structure determination

The Rigaku XtaLAB mini, benchtop X-ray crystallography system, is a compact single crystal X-ray diffractometer designed to produce publication-quality 3D structures. The perfect addition to any synthetic chemistry laboratory, the XtaLAB mini will enhance research productivity by offering affordable structure analysis capability without the necessity of relying on a departmental facility. With the XtaLAB mini, you no longer have to wait in line to determine your structures. Instead your research group can rapidly analyze new compounds as they are synthesized in the lab.

In many universities, the departmental X-ray diffractometer is considered off limits to students because of fear that the instrument might be damaged by inexperienced users. The XtaLAB mini provides the opportunity for students to learn single crystal analysis by actually using a diffractometer. This is not a black box instrument. Rather, the important step of mounting a crystal on the goniometer and physically centering the crystal in the position of the X-ray beam, ensures that students learn the importance of mounting techniques and crystal selection. The simple design of the XtaLAB mini minimizes the danger of students damaging the system.

The Rigaku XtaLAB mini is a research grade chemical crystallography instrument that sits on the benchtop. No data quality compromises, no extended collection times. Results delivered are unambiguous. X-ray tube lifetime is extended by running at 600 W. To compensate for running at a lower power, a SHINE optic (special curved monochromator) is utilized to produce usable X-ray flux comparable to a standard X-ray system.

The chief design requirement when creating the XtaLAB mini was that the structures produced would be publishable in the most demanding scientific journals. The CCD detector is positioned so that the maximum 2θ value is well outside of the Acta Cryst. requirements. The software provides all the tools you need to generate publication quality data that can be used to determine 3D structures from a variety of structure analysis packages.

Features

  • Affordable design with low operating costs
  • Requires minimal training and support
  • Automatic structure solution software
  • Provides definitive structural information
  • Ideal supplement for a NMR spectrometer
  • Perfect self-serve departmental lab instrument
  • Ideal teaching instrument
  • Publication quality results
  • No special infrastructure required (110 VAC)
  • Optional cryosystem available

 


  • Fast complete structure
  • For many applications: inorganic and organic materials
  • Suitable for short and long unit cell axes

  • Goniometer: chi = 54˚ (fixed), phi = 0-360˚, omega = 2θ±90˚(180˚ total), detector 2θ = 30˚ (fixed), distance = 50 mm
  • MERCURY 3 CCD detector: active area: 75 mm φ, sensitivity: > 21 e-/p/X-ray, (for MoKα), dark current: < 0.1 e-/p/s, read time: 0.56 s @512×512, dynamic range: 16 bit
  • X-Ray source: Mo, “SHINE” optics, 600 W power

See the “Specification” part

Crystals are regular arrays of atoms, and X-rays can be considered waves of electromagnetic radiation. Atoms scatter X-ray waves, primarily through the atoms’ electrons. Just as an ocean wave striking a lighthouse produces secondary circular waves emanating from the lighthouse, so an X-ray striking an electron produces secondary spherical waves emanating from the electron. This phenomenon is known as elastic scattering, and the electron (or lighthouse) is known as the scatterer. A regular array of scatterers produces a regular array of spherical waves. Although these waves cancel one another out in most directions through destructive interference, they add constructively in a few specific directions, determined by Bragg’s law.X-ray diffraction results from an electromagnetic wave (the X-ray) impinging on a regular array of scatterers (the repeating arrangement of atoms within the crystal).X-rays are used to produce the diffraction pattern because their wavelength is typically the same order of magnitude (1–100 angstroms) as the spacing between planes in the crystal. In principle, any wave impinging on a regular array of scatterers produces diffraction, as predicted first by Francesco Maria Grimaldi in 1665. To produce significant diffraction, the spacing between the scatterers and the wavelength of the impinging wave should be similar in size. For illustration, the diffraction of sunlight through a bird’s feather was first reported by James Gregory in the later 17th century. The first artificial diffraction gratings for visible light were constructed by David Rittenhouse in 1787, and Joseph von Fraunhofer in 1821. However, visible light has too long a wavelength (typically, 5500 angstroms) to observe diffraction from crystals. Prior to the first X-ray diffraction experiments, the spacings between lattice planes in a crystal were not known with certainty.The idea that crystals could be used as a diffraction grating for X-rays arose in 1912 in a conversation between Paul Peter Ewald and Max von Laue in the English Garden in Munich. Ewald had proposed a resonator model of crystals for his thesis, but this model could not be validated using visible light, since the wavelength was much larger than the spacing between the resonators. Von Laue realized that electromagnetic radiation of a shorter wavelength was needed to observe such small spacings, and suggested that X-rays might have a wavelength comparable to the unit-cell spacing in crystals. Von Laue worked with two technicians, Walter Friedrich and his assistant Paul Knipping, to shine a beam of X-rays through a copper sulfate crystal and record its diffraction on a photographic plate. After being developed, the plate showed a large number of well-defined spots arranged in a pattern of intersecting circles around the spot produced by the central beam. Von Laue developed a law that connects the scattering angles and the size and orientation of the unit-cell spacings in the crystal, for which he was awarded the Nobel Prize in Physics in 1914.

  1. Venkatesha R. Hathwar, Tejender S. Thakur, Tayur N. Guru Row, and Gautam R. Desiraju. “Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering.” 2011, Cryst. Growth Des., 11 (2), pp. 616–623.
  2. Ritesh Dubey and Gautam R. Desiraju. Exploring the Crystal Structure Landscape with a Heterosynthon Module: Fluorobenzoic Acid:1,2-Bis(4-pyridyl)ethylene 2:1 Cocrystals.” 2015,
  3. Cryst. Growth Des., 15(1), pp. 489–496.
  4. Arijit Mukherjee and Gautam R. Desiraju. “Halogen Bonding and Structural Modularity in 2,3,4- and 3,4,5-Trichlorophenol.” 2011, Cryst. Growth Des., 11(9), pp. 3735–3739.
  5. Srinu Tothadi, Palash Sanphui, and Gautam R. Desiraju. “Obtaining Synthon Modularity in Ternary Cocrystals with Hydrogen Bonds and Halogen Bonds.” 2014, Cryst. Growth Des., 14(10), pp. 5293–5302.
  6. Srinu Tothadi, Sumy Joseph, and Gautam R. Desiraju. “Synthon Modularity in Cocrystals of 4-Bromobenzamide with n-Alkanedicarboxylic Acids: Type I and Type II Halogen···Halogen Interactions.”2013, Cryst. Growth Des., 13(7), pp. 3242–3254.
  7. Srinu Tothadi and Gautam R. Desiraju. “Synthon Modularity in 4-Hydroxybenzamide–Dicarboxylic Acid Cocrystals.” 2012, Cryst. Growth Des., 12(12), pp. 6188–6198.
  8. Srinu Tothadi and Gautam R. Desiraju. “Designing ternary cocrystals with hydrogen bonds and halogen bonds.” 2013, Chem. Commun., 49, pp. 7791-7793.
  9. Arijit Mukherjee and Gautam R. Desiraju. “Combinatorial Exploration of the Structural Landscape of Acid–Pyridine Cocrystals.” 2014, Cryst. Growth Des., 14(3), pp. 1375–1385.
  10. Yutaka Ishida and Hiroyuki Kawaguchi. “Methylene-Linked Anilide—Bis(aryloxide) Ligands: Lithium, Sodium, Potassium, Chromium(III), and Vanadium(III) Ligation.” 2014, Inorg. Chem., 53(13), pp. 6775–6787.
  11. Yutaka Ishida and Hiroyuki Kawaguchi. Nitrogen Atom Transfer from a Dinitrogen-Derived Vanadium Nitride Complex to Carbon Monoxide and Isocyanide.” 2014, J. Am. Chem. Soc., 136(49), pp. 16990–16993.
  12. A. Mukherjee, K. Dixit, S. P. Sarma and G. R. Desiraju. “Aniline-phenol recognition: from solution through supramolecular synthons to cocrystals.” 2014, IUCrJ, 1, pp. 228-239.
  13. A. Mukherjee and G. R. Desiraju. “Halogen bonds in some dihalogenated phenols: applications to crystal engineering.” 2014, IUCrJ, 1, pp. 49-60.
  14. D. E. Janzen, A. M. Kooyman and K. A. Lange. “Crystal structures of bis[2-(di-phenylphosphinothioyl)phenyl] ether and bis ether.”2014, Acta Cryst., E70, pp. 536-540.
  15. Eagle, C. T., Kpogo, K. K., Zink, L. C. and Smith, A. E. “Tetrakis[ -N-(2,4,6-trimethylphenyl)acetamidato]-κ4N:O;κ4O:N-bis[(benzonitrile-κN)rhodium(II)](Rh-Rh).” 2012, Acta Cryst., E68, m877.
  16. Whited, M. T., Bakker-Arkema, J. G., Greenwald, J. E., Morrill, L. A. and Janzen, D.
  17. E.”trans-Acetyldicarbonyl(η5-cyclopentadienyl)[tris(furan-2-yl)phosphane-κP] molybdenum(II).” 2013,Acta Cryst., E69, m475-m476.
  18. Whited, M. T., Boerma, J. W., McClellan, M. J., Padilla, C. E. ans Janzen, D. E.
  19. “trans-Acetyldicarbonyl(η5-cyclopentadienyl)(methyldiphenylphosphane) molybdenum(II).” 2012, Acta Cryst., E68, m1158-m1159.
  20. Whited, M. T., Hofmeister, G. E., Hodges, C. J., Jensen, L. T., Keyes, S. H., Ngamnithiporn, A. and Janzen, D. E. “Crystal structures of
  21. trans-acetyldicarbonyl(η5-cyclopentadienyl)(dimethylphenylphosphane)molybdenum(II) and
  22. trans-acetyl-dicarbonyl(η5-cyclopentadienyl)(ethyldiphenylphosphane)molybdenum(II).” 2014, Acta Cryst., E70, 216-220.
  23. Sanphui, P. and Rajput, L. “Tuning solubility and stability of hydrochlorothiazide co-crystals.” 2014,Acta Cryst., B70, 81-90.
  24. Eagle, C. T., Quarshie, F., Ketron, M. E. and Atem-Tambe, N. “cis-Tetrakis(μ-N-phenylacetamidato)-κ4N:O;κ4O:N-bis[(benzonitrile-κN)rhodium(II)](Rh-Rh).” 2013, Acta Cryst., E69, m329.
  25. Janzen, D. E., Crepeau, L. E., Hageseth, B. D. and Wollack, J. W. “Bis(2-nitrophen-yl)methane.” 2014,Acta Cryst., E70, o859.
  26. Eagle, C. T., Atem-Tambe, N., Kpogo, K. K., Tan, J. and Quarshie, F. “(3-Methyl-benzonitrile-κN)tetrakis(μ-N-phenylacetamidato)-κ4N:O;κ4O:N-dirhodium(II)(Rh-Rh).” 2013, Acta Cryst., E69, m639.
  27. Eagle, C. T., Quarshie, F. and Cook, K. M. “(3-Methylbenzonitrile-1 N)-cis-tetrakis(μ-N-phenylacetamidato)-1:2κ4N:O;1:2κ4O:N-dirhodium(II)(Rh-Rh).” 2014, Acta Cryst., E70, m304.
  28. Eagle, C. T., Atem-Tambe, N., Kpogo, K. K., Tan, J. and Cook, K. M. “Crystal structure of
  29. tetrakis(μ-N-phenylacetamidato)-κ4N:O;κ4O:N-bis[(2-methylbenzonitrile-κN)rhodium(II)](Rh-Rh).”2014, Acta Cryst., E70, m333-m334.
  30. Dhieb, A. C., Janzen, D. E., Rzaigui, M. and Smirani Sta, W. “1-Phenylpiperazine-1,4-diium tetrachloridocobalt(II).” 2014, Acta Cryst., E70, m139.
  31. Dhieb, A. C., Janzen, D. E., Rzaigui, M. and Smirani Sta, W. “Trichlorido(1-ethyl-piperazin-1-ium)cobalt(II).” 2014, Acta Cryst., E70, m166.
  32. Mathlouthi, M., Janzen, D. E., Rzaigui, M. and Smirani Sta, W. “Crystal structure of 2,5-dimethylanilinium hydrogen maleate.” 2014, Acta Cryst., E70, o1183-o1184.
  33. Tothadi, S. and Desiraju, G. R. “4-Hydroxybenzamide 1,4-dioxane hemisolvate.” 2012, Acta Cryst., E68, o2661.
  34. Okoro, C. O., Siddiquee, T. and Fadeyi, O. O. “5,7-Dibromo-3-trifluoromethyl-3,4-dihydroacridin-1(2H)-one.” 2011, Acta Cryst., E67, o2052.
  35. Rahman, M. A., Karim, M., Arifuzzaman, M., Siddiquee, T. & Daniels, L. M. “2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate.” 2014, Acta Cryst., E70, o321-o322.
  36. Mapp, L. and Coles, S. “Delivering practical crystallography experience to undergraduate students.”2014, Acta Cryst., A70, C1276.
  37. Frederick P. Malan, Eric Singleton and Reinout Meijboom. “Crystal structure of bis(phenylethynyl)tetrakis(dimethylphenylphosphine)ruthenium(II), C48H54P4Ru.” 2014, Z. Kristallogr., NCS 229, pp. 255-257.
  38. Srinu Tothadi and Gautam R. Desiraju. “Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering.” Phil. Trans. R. Soc. A, 2012, 370, pp. 2900–2915.
  39. Daron E. Janzen and Kent R. Mann. “Red and Orange Polymorphs of [Pt(terpy)Cl]Cl·2H2O.” 2013, J. Chem. Crystallogr., 43(6), pp. 292-298.
  40. Sunil Varughese, Shashi Bhushan Sinha and Gautam R. Desiraju. “Phenylboronic acids in crystal engineering: Utility of the energetically unfavorable syn,syn-conformation in co-crystal design.”
  41. 2011, Science China Chemistry, 54(12), pp. 1909-1919.
  42. Aya Sakon and Hidehiro Uekusa. “Supramolecular Structure of 5-Hydroxyisophtalic Acid-Ethanol 2:1 Solvate.” 2012, X-ray Structure Analysis Online, 28, pp. 35-36.
  43. Srinu Tothadi, Balakrishna R. Bhogala, Asha R. Gorantla, Tejender S. Thakur, Ram K. R. Jetti and Gautam R. Desiraju. “Triclabendazole: An Intriguing Case of Co-existence of Conformational and Tautomeric Polymorphism.” 2012, Chemistry – An Asian Journal, 7(2), pp. 330–342.
  44. Abdur R Miah, Jagodish C Sarker, Subas Rajbangshi, Shariff E Kabir, Shishir Ghosh and Tasneem A Siddiquee. “Synthesis and characterization of tungsten carbonyl complexes containing thioamides.”2012, Ind. J. Chem., 53A, pp. 274-280.
  45. Jun Zhao, Dong-Sheng Li, Ya-Pan Wu, Wen-Wen Dong, Liang Bai and Jack Y. Lu. “Structural diversity and properties of six coordination polymers derived from 1,2/1,3-phenylenedioxydiacetic acids and varied N-donor co-ligands.” 2104, Inorg. Chim. Acta, 413, pp. 6-15.
  46. Tejender S. Thakur, Yasser Azim, Tothani Srinu and Gautam R. Desiraju. “N-H···O and C-H···O interaction mimicry in the 1:1 molecular complexes of 5,5’-diethylbarbituric acid with urea and acetamide.” 2010, Current Science, 98(6), pp. 793-802.
  47. Daron E. Janzen and Arianna M. Kooyman. “Gold(III) Assisted C-H activation of 1,4,7-trithiacyclonone: Synthesis and Spontaneous Resolution of a Bicyclic Chiral Sulfonium Salt.” 2104,
  48. Dalton Trans., 43, pp. 3424-3427.
  49. Malay Patra, Klaus Merz and Nils Metzler Nolte. “Planar Chiral (η6-arene)Cr(CO)3 Containing Carboxylic Acid Derivatives: Synthesis and Use in the Preparation of Organometallic Analogues of the Antibiotic Platensimycin.” 2012, Dalton Trans., 41, pp. 112-117.
  50. Mohammad Arifuzzaman, Tasneem A. Siddiquee, Mohammad R. Karim, Aminul H. Mirza, Mohamad A. Ali. “Synthesis and Structure of Dimeric Copper (I) Complex from Bis[(2,2’)-dimethyl 2,2’-(1,10-phenanthroline-2,9-diyl) bis(methan-1-yl-1-ylidene)-bis(hydrazinecarbodithioate)].” 2013, Crystal Structure Theory and Applications, 2, pp. 159-166
  51. Pawel Grobelny, Arijit Mukherjee and Gautam R. Desiraju. “Polymorphs and hydrates of Etoricoxil, a selective COX-2 inhibitor.” 2012, CrystEngComm, 14, pp. 5785-5794.
  52. Srinu Tothadi. “Polymorphism in cocrystals of urea:4,4′-bipyridine and salicylic acid:4,4′-bipyridine.”2014, CrystEngComm., 16, pp. 7587-7597.
  53. Arijit Mukherjee, Srinu Tothadi, Shaunak Chakraborty, Somnath Ganguly and Gautam R. Desiraju. “Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study.” 2013, CrystEngComm., 15, pp.4640-4654.
  54. M.A. Guino-o, M. J. Folstad and D. E. Janzen “Crystal structures of 2,6-bis[(1H-1,2,4-triazol-1-yl)methyl]pyridine and 1,1-[pyridine-2,6-diylbis(methylene)]bis(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.” 2015, Acta Cryst., E71, pp. 128-132.
  55. Lalit Rajput, Palash Sanphui, and Gautam R. Desiraju. “New Solid Forms of the Anti-HIV Drug Etravirine: Salts, Cocrystals and Solubility.” 2013, Cryst. Growth Des., 13(8), pp. 3681-3690.
  56. K. A. Siddiqui. “C–H···Onitrate synthon assisted molecular assembly of hydrogen bonded Ni(II) and Cu(II) complexes.” 2013, J. Coord. Chem., pp. 2039-2050.
  57. Hoong-Kun Fun, Ching Kheng Quah, Prakash S. Nayak, B. Narayana and B. K. Sarojini. “N-(2-Bromophenyl)-2-(naphthalen-1-yl)acetamide.” 2012, Acta Cryst. E71, o2657.
  58. Arijit Mukherjee, Pawel Grobelny, Tejender S. Thakur and Gautam R. Desiraju. “Polymorphs, Pseudopolymorphs and Co-Crystals of Orcinol: Exploring the Structural Landscape with High Throughput Crystallography.” 2011, Cryst. Growth Des., 11, pp. 2637-2653.
  59. Eon S. Burkett and Tasneem A. Siddiquee. “Coordination Nature of 4-Mercaptoaniline to Sn(II) Ion: Formation of a One Dimensional Coordination Polymer and Its Decomposition to a Mono Nuclear Sn(IV) Complex.” 2014, Inorganics, 2(4), pp. 652-659.
  60. Srinu Tothadi, Arijit Mukherjee and Gautam R. Desiraju. “Shape and size mimicry in the design of ternary molecular solids: Towards a robust strategy for crystal engineering.” 2011,
  61. Chem. Commun., 47, pp. 12080-12082.
  62. Jagodish C. Sarkar, Md. Saifur Rahman, Shariff E. Kabir and Tasneem A. Siddiquee. “X-Ray crystal structure of [(μ-H)Os2(CO)4(SnPh3)2(μ-HSnPh2)(μ-dppf)] (dppf= 1,1’́-bis(diphenylphosphino)ferrocene.” 2014, Journal of Bangladesh Academy of Sciences, 38(1), pp. 97-101.
  63. Akira Miura, Masanori Nagao, Takahiro Takei, Satoshi Watauchi, Isao Tanaka and Nobuhiro Kumada. “Crystal structures of LaO1-xFxBiS2(x ~ 0.23, 0.46): effect of F doping on distortion of Bi–S plane.”2014, J. Solid State Chem., 212, pp. 213-217.
  64. Daron E. Janzen and Kent R. Mann. “Heteroleptic platinum(II) isocyanide complexes: convenient synthetic access, polymorphs, and vapoluminescence.” 2015, Dalton Trans., Advanced Article.
  65. Manish Kumar Mishra, Upadrasta Ramamurty and Gautam R. Desiraju. “Solid Solution Hardening of Molecular Crystals: Tautomeric Polymorphs of Omeprazole.” 2015, J. Am. Chem. Soc., Advanced Article.