Crystallography Open Database
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Searching journal of publication like 'Acta Crystallographica, Section A'
COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
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1008745 | CIF | Mn Nb O6 Ta | P b c n | 14.418; 5.76; 5.099 90; 90; 90 | 423.5 | Klein, S; Weitzel, H Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit Acta Crystallographica A (24,1968-38,1982), 1976, 32, 587-591 |
2019332 | CIF | C3 H7 N O3 | P 1 21/a 1 | 10.7355; 9.1456; 4.8304 90; 106.46; 90 | 454.82 | Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P. The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320 |
2019333 | CIF | C3 H7 N O3 | P 1 21/a 1 | 10.7621; 9.1771; 4.7883 90; 106.76; 90 | 452.83 | Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P. The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320 |
2019334 | CIF | C3 H7 N O3 | P 1 21/a 1 | 10.7764; 9.1947; 4.7788 90; 106.87; 90 | 453.13 | Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P. The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320 |
2019335 | CIF Paper | C24 H36 O3 | P 21 21 21 | 7.7228; 14.2576; 18.7153 90; 90; 90 | 2060.72 | Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T. Invarioms for improved absolute structure determination of light-atom crystal structures Acta Crystallographica Section A Foundations of Crystallography, 2006, 62, 217-223 |
2019352 | CIF | C5 H12 O5 | P 21 21 21 | 8.264; 8.901; 8.9223 90; 90; 90 | 656.3 | Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine Modeling of the nuclear parameters for H atoms in X-ray charge-density studies Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 550-561 |
2019353 | CIF Paper | H2 Li2 O5 S | P 1 21 1 | 5.4484; 4.8339; 8.1407 90; 107.191; 90 | 204.823 | Schmidt, O.; Gorfman, S.; Bohatý, L.; Neumann, E.; Engelen, B.; Pietsch, U. Investigations of the bond-selective response in a piezoelectric Li2SO4·H2O crystal to an applied external electric field Acta Crystallographica Section A Foundations of Crystallography, 2009, 65, 267-275 |
2019354 | CIF | C3 H6 N6 O6 | P b c a | 11.379; 10.5694; 13.1314 90; 90; 90 | 1579.3 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019355 | CIF | C3 H6 N6 O6 | P b c a | 11.379; 10.5694; 13.1314 90; 90; 90 | 1579.3 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019356 | CIF | C3 H6 N6 O6 | P b c a | 11.4425; 10.6106; 13.1558 90; 90; 90 | 1597.27 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019357 | CIF | C3 H6 N6 O6 | P b c a | 11.4425; 10.6106; 13.1558 90; 90; 90 | 1597.27 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019358 | CIF | C3 H6 N6 O6 | P b c a | 11.6103; 10.7291; 13.2013 90; 90; 90 | 1644.46 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019359 | CIF | C3 H6 N6 O6 | P b c a | 11.6103; 10.7291; 13.2013 90; 90; 90 | 1644.46 | Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173 |
2019360 | CIF | C68 H100 B2 N4 O16 P8 Rh2 | P 1 21/n 1 | 13.9783; 20.2046; 28.1465 90; 90.842; 90 | 7948.4 | Makal, Anna; Trzop, Elzbieta; Sokolow, Jesse; Kalinowski, Jaroslaw; Benedict, Jason; Coppens, Philip The development of Laue techniques for single-pulse diffraction of chemical complexes: time-resolved Laue diffraction on a binuclear rhodium metal-organic complex Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 319-326 |
2019366 | CIF | C33 H26 | C 1 2/c 1 | 26.232; 10.399; 19.618 90; 119.45; 90 | 4660 | Luger, Peter; Messerschmidt, Marc; Scheins, Stephan; Wagner, Armin High-resolution synchrotron data collection for charge-density work at 100 and 20 K Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 390-396 |
2019367 | CIF | C8 H15 N7 O2 S3 | P 1 21/c 1 | 11.9115; 7.1876; 16.6236 90; 100.045; 90 | 1401.41 | Overgaard, Jacob; Hibbs, David E. The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 480-487 |
2019368 | CIF | C8 H15 N7 O2 S3 | P 1 21/n 1 | 16.98; 5.285; 17.639 90; 116.416; 90 | 1417.6 | Overgaard, Jacob; Hibbs, David E. The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 480-487 |
2019369 | CIF | C H4 N2 O | P -4 21 m | 5.578; 5.578; 4.686 90; 90; 90 | 145.8 | Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter The charge density of urea from synchrotron diffraction data Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 371-381 |
2019370 | CIF Paper | C32 H72 B N | I 41/a :2 | 18.9089; 18.9089; 10.5803 90; 90; 90 | 3782.9 | Stilinović, Vladimir; Kaitner, Branko Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data Acta Crystallographica Section A Foundations of Crystallography, 2010, 66, 441-445 |
2019371 | CIF Paper | C32 H72 B N | I 41/a :2 | 18.958; 18.958; 10.624 90; 90; 90 | 3818 | Stilinović, Vladimir; Kaitner, Branko Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data Acta Crystallographica Section A Foundations of Crystallography, 2010, 66, 441-445 |
2019465 | CIF | Mn2 O3 | I a -3 | 9.41; 9.41; 9.41 90; 90; 90 | 833.238 | Klein, H.; David, J. The quality of precession electron diffraction data is higher than necessary for structure solution of unknown crystalline phases Acta Crystallographica, Section A: Foundations of Crystallography, 2011, 67, 297-302 |
2310002 | CIF Paper | C2 H5 N O2 | P 1 21/n 1 | 5.087; 11.773; 5.46 90; 111.99; 90 | 303.21 | Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander Experimental dynamic electron densities of multipole models at different temperatures Acta Crystallographica Section A, 2012, 68, 568-581 |
2310003 | CIF Paper | C3 H7 N O3 | P 1 21/a 1 | 10.7764; 9.1947; 4.7788 90; 106.87; 90 | 453.13 | Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander Experimental dynamic electron densities of multipole models at different temperatures Acta Crystallographica Section A, 2012, 68, 568-581 |
2310004 | CIF Paper | C3 H7 N O3 | P 1 21/a 1 | 10.7621; 9.1771; 4.7883 90; 106.76; 90 | 452.83 | Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander Experimental dynamic electron densities of multipole models at different temperatures Acta Crystallographica Section A, 2012, 68, 568-581 |
2310005 | CIF Paper | C3 H7 N O3 | P 1 21/a 1 | 10.7355; 9.1456; 4.8304 90; 106.46; 90 | 454.82 | Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander Experimental dynamic electron densities of multipole models at different temperatures Acta Crystallographica Section A, 2012, 68, 568-581 |
2310006 | CIF Paper | C8 H12 Cl N O3 | P 1 21/c 1 | 10.0511; 4.9629; 19.5625 90; 96.772; 90 | 969 | Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model Acta Crystallographica Section A, 2012, 68, 452-463 |
2310007 | CIF Paper | C4 H9 N O3 | P 21 21 21 | 9.1735; 11.4736; 5.4171 90; 90; 90 | 570.166 | Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D. Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry Acta Crystallographica Section A, 2012, 68, 435-442 |
2310008 | CIF Paper | C7 H16 Cu Mn N2 O11 | P n m a | 12.7158; 21.352; 5.1745 90; 90; 90 | 1404.92 | Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data Acta Crystallographica Section A, 2012, 68, 675-686 |
2310072 | CIF | Ag2 Eu Si2 | I 4/m m m | 4.17; 4.17; 11.14 90; 90; 90 | 193.712 | Felner, I.; Cohen, J.; Mayer, I. X-ray and Moessbauer effect data of Eu M2 Si2 Acta Crystallographica A (24,1968-38,1982), 1972, 28, S102-S102 |
2310074 | CIF | Ag3.36 Ga0.63 | F m -3 m | 4.0758; 4.0758; 4.0758 90; 90; 90 | 67.708 | Sen Gupta, S.P.; Halder, S.K. An X-ray determination of the thermal expansion of alpha-phase Ag - Ga alloys at high temperatures Acta Crystallographica A (24,1968-38,1982), 1974, 30, 844-845 |
2310077 | CIF | Au Mn2 | I 4/m m m | 3.328; 3.328; 8.539 90; 90; 90 | 94.574 | Wells, P.; Smith, J.H. The structure of Mn2 Au and Mn3 Au Acta Crystallographica A (24,1968-38,1982), 1970, 26, 379-381 |
2310081 | CIF | Au2 Cl6 Cs2 | I 4/m m m | 7.33; 7.33; 10.66 90; 90; 90 | 572.75 | Schulz, H.; Denner, W.; d'Amour, H. The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa Acta Crystallographica A (24,1968-38,1982), 1979, 35, 360-365 |
2310082 | CIF | Au2 Cl6 Cs2 | I 4/m m m | 7.185002; 7.185002; 10.02 90; 90; 90 | 517.275 | Denner, W.; d'Amour, H.; Schulz, H. The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa Acta Crystallographica A (24,1968-38,1982), 1979, 35, 360-365 |
2310109 | CIF | B4.2 Pd0.84 Th | P m -3 | 4.2; 4.2; 4.2 90; 90; 90 | 74.088 | Jansen, J.; Tang, D.; Zandbergen, H. W.; Schenk, H. MSLS, a Least-Squares Procedure for Accurate Crystal Structure Refinement from Dynamical Electron Diffraction Patterns Acta Crystallographica Section A, 1998, 54, 91-101 |
2310113 | CIF Paper | Al72.515 Cr4.928 Fe7.853 Pd22.498 | P a -3 | 40.5405; 40.5405; 40.5405 90; 90; 90 | 66629.6 | Fujita, Nobuhisa; Takano, Hikari; Yamamoto, Akiji; Tsai, An-Pang Cluster-packing geometry for Al-based F-type icosahedral alloys Acta Crystallographica Section A, 2013, 69, 322-340 |
2310114 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0903; 3.4959; 11.8348 90; 103.917; 90 | 244.579 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310115 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.091; 3.4928; 11.8372 90; 103.901; 90 | 244.46 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310116 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0988; 3.4954; 11.8455 90; 103.927; 90 | 245.096 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310117 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0909; 3.4916; 11.8401 90; 103.935; 90 | 244.39 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310118 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0931; 3.4921; 11.8409 90; 103.842; 90 | 244.63 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310119 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0893; 3.4965; 11.8311 90; 103.883; 90 | 244.54 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310120 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0954; 3.4948; 11.8499 90; 103.939; 90 | 244.996 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310121 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0937; 3.4929; 11.8533 90; 103.948; 90 | 244.85 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310122 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.118; 3.5042; 11.883 90; 103.93; 90 | 247.26 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310123 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0939; 3.4965; 11.8441 90; 103.951; 90 | 244.92 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310124 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0889; 3.487; 11.8299 90; 103.93; 90 | 243.786 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310125 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.0988; 3.497; 11.8494 90; 103.922; 90 | 245.294 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310126 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.092; 3.4919; 11.8481 90; 103.898; 90 | 244.66 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310127 | CIF | C2 H6 O6 | P 1 21/c 1 | 6.095; 3.4881; 11.8462 90; 103.842; 90 | 244.54 | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, 70, 72-91 |
2310130 | CIF | C7 H13 N O5 | P 21 21 21 | 9.854; 9.249; 10.144 90; 90; 90 | 924.5 | Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model Acta Crystallographica Section A, 2014, 70, 309-316 |
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