Crystallography Open Database
Search results
Result: there are 195 entries in the selection
Switch to the old layout of the pageDownload all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)
Searching journal of publication like 'Acta Crystallographica Section A'
COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 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 |
| 2310131 | CIF | C7 H13 N O5 | P 21 21 21 | 9.853; 9.251; 10.145 90; 90; 90 | 924.7 | 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 |
| 2310132 | CIF | C7 H13 N O5 | P 21 21 21 | 9.866; 9.25; 10.149 90; 90; 90 | 926.2 | 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 |
| 2310133 | CIF | C7 H13 N O5 | P 21 21 21 | 9.884; 9.253; 10.155 90; 90; 90 | 928.7 | 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 |
| 2310134 | CIF | C7 H13 N O5 | P 21 21 21 | 9.9026; 9.2485; 10.1662 90; 90; 90 | 931.06 | 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 |
| 2310135 | CIF | C7 H13 N O5 | P 21 21 21 | 9.9408; 9.2479; 10.1875 90; 90; 90 | 936.55 | 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 |
| 2310136 | CIF | C7 H13 N O5 | P 21 21 21 | 9.9748; 9.2492; 10.2103 90; 90; 90 | 941.99 | 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 |
| 2310137 | CIF | C7 H13 N O5 | P 21 21 21 | 10.0123; 9.2556; 10.2441 90; 90; 90 | 949.32 | 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 |
| 2310138 | 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 |
| 2310139 | CIF | C7 H13 N O5 | P 21 21 21 | 9.9408; 9.2479; 10.1875 90; 90; 90 | 936.55 | 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 |
| 2310140 | CIF | C7 H13 N O5 | P 21 21 21 | 9.9748; 9.2492; 10.2103 90; 90; 90 | 941.99 | 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 |
| 2310141 | CIF | C7 H13 N O5 | P 21 21 21 | 10.0123; 9.2556; 10.2441 90; 90; 90 | 949.32 | 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 |
| 2310143 | CIF HKL Paper | C13 H15 N O6 | P 1 21 1 | 10.905; 5.2338; 11.439 90; 101.36; 90 | 640.1 | Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon Hirshfeld atom refinement for modelling strong hydrogen bonds Acta Crystallographica Section A, 2014, 70, 483-498 |
| 2310144 | CIF HKL Paper | C13 H15 N O6 | P 1 21 1 | 10.905; 5.2338; 11.439 90; 101.36; 90 | 640.1 | Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon Hirshfeld atom refinement for modelling strong hydrogen bonds Acta Crystallographica Section A, 2014, 70, 483-498 |
| 2310146 | CIF Paper | C4 H8 N2 O3 | P 1 21/c 1 | 7.9798; 9.5201; 7.7643 90; 106.151; 90 | 566.562 | Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density Acta Crystallographica Section A, 2014, 70, 532-551 |
| 2310149 | CIF HKL Paper | C60.41 H53.29 I6 N12 O2.44 Zn3 | C 1 2/c 1 | 34.346; 15.114; 32.5502 90; 103.415; 90 | 16436 | Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method Acta Crystallographica Section A, 2015, 71 |
| 2310150 | CIF HKL | C55.61 H47.39 Cl2.1 I6 N12 Zn3 | C 1 2/c 1 | 34.936; 14.9785; 30.825 90; 102.857; 90 | 15726 | Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method Acta Crystallographica Section A, 2015, 71 |
| 2310151 | CIF HKL | C411.01 H417.06 Cl1.65 I47.98 N96 O20.41 Zn23.99 | P 1 21 1 | 34.966; 14.8683; 66.99 90; 104.191; 90 | 33764 | Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method Acta Crystallographica Section A, 2015, 71 |
| 2310152 | CIF HKL | C37.44 H25.44 Cl4.32 I6 N12 Zn3 | C 1 2/c 1 | 34.655; 14.7307; 31.081 90; 101.031; 90 | 15573 | Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method Acta Crystallographica Section A, 2015, 71 |
| 2310190 | CIF | Rh3 U | P m -3 m | 3.988; 3.988; 3.988 90; 90; 90 | 63.426 | Faber, J.jr.; Lander, G.H.; Brown, P.J.; Delapalme, A. Neutron diffraction study of thermal parameters in U X3 compounds Acta Crystallographica A (24,1968-38,1982), 1981, 37, 558-565 |
| 2310239 | CIF | Nb Ru3 | P m -3 m | 3.88; 3.88; 3.88 90; 90; 90 | 58.411 | Popova, S.V. The crystal structures of new superconducting materials obtained by high pressure treatment Acta Crystallographica A (24,1968-38,1982), 1975, 31, 99-99 |
| 2310269 | CIF | K0.02 Na0.98 Nb O2 | P 2 m m | 7.9004; 7.8362; 7.9376 90; 90; 90 | 491.41 | Athee, M.; Hewat, A.W. Structural Phase Transitions in Sodium-Potassium Niobate Solid Solutions by Neutron Powder Diffraction Acta Crystallographica A (24,1968-38,1982), 1978, 34, 309-317 |
| 2310291 | CIF | Bi1.11 Ca0.8 Cu2 O8.144 Sr1.82 | A m a a | 5.408; 5.413; 30.871 90; 90; 90 | 903.702 | Gao, Y.; Coppens, P.; Cox, D. E.; Moodenbaugh, A. R. Combined x-ray single-crystal and neutron powder refinement of modulated structures and application to the incommensurately modulated structure of Bi~2~Sr~2~CaCu~2~O~8+y~ Acta Crystallographica Section A, 1993, 49, 141-148 |
| 2310292 | CIF | Bi1.05 Ca0.96 Cu2 O8.144 Sr1.75 | A m a a | 5.415; 5.4149; 30.861 90; 90; 90 | 904.896 | Gao, Y.; Coppens, P.; Cox, D. E.; Moodenbaugh, A. R. Combined x-ray single-crystal and neutron powder refinement of modulated structures and application to the incommensurately modulated structure of Bi~2~Sr~2~CaCu~2~O~8+y~ Acta Crystallographica Section A, 1993, 49, 141-148 |
| 2310293 | CIF | Fe0.8 Ga V2.2 | P m -3 n | 4.744; 4.744; 4.744 90; 90; 90 | 106.766 | Girgis, K. Chrystallographic studies on ternary superconductors of the A15 type Acta Crystallographica A (24,1968-38,1982), 1975, 31, 899-899 |
| 2310295 | CIF | Cu0.85 Ga0.15 | F m -3 m | 3.6573; 3.6573; 3.6573 90; 90; 90 | 48.919 | Halder, S.K.; Sen Gupta, S.P. An X-ray determination of the thermal expansion of silver and copper base alloys at high temperatures. II. Cu - Ga Acta Crystallographica A (24,1968-38,1982), 1975, 31, 158-159 |
| 2310325 | CIF | Cu2 Ni Zn | P 4/m m m | 3.635; 3.635; 3.635 90; 90; 90 | 48.03 | van der Vegt, W.H.M.; van der Wegen, G.J.L.; Bronsveld, P.M.; de Hosson, J.T.M. The lattice parameter of Cu2 Ni Zn Acta Crystallographica A (24,1968-38,1982), 1981, 37, 101-101 |
| 2310326 | CIF | Cl4 K2 Zn | P n a m | 9.046; 12.579; 6.882 90; 90; 90 | 783.1 | Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A. Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations Acta Crystallographica Section A, 2001, 57, 264-271 |
| 2310327 | CIF | Cl4 K2 Zn | P n a 21 | 27.251; 12.578; 7.239 90; 90; 90 | 2481.26 | Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A. Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations Acta Crystallographica Section A, 2001, 57, 264-271 |
| 2310328 | CIF | Al2 O5 Si | P b n m | 7.151; 7.54; 5.918 90; 90; 90 | 319.09 | Oganov, A. P.; Price, G. D.; Brodholt, J. P. Theoretical investigation of metastable Al~2~SiO~5~ polymorphs Acta Crystallographica Section A, 2001, 57, 548-557 |
| 2310329 | CIF | Al2 O5 Si | P n n m | 7.679; 7.727; 5.666 90; 90; 90 | 336.196 | Oganov, A. P.; Price, G. D.; Brodholt, J. P. Theoretical investigation of metastable Al~2~SiO~5~ polymorphs Acta Crystallographica Section A, 2001, 57, 548-557 |
| 2310330 | CIF | Al2 O5 Si | P b n m | 5.891; 7.443; 6.044 90; 90; 90 | 265.01 | Oganov, A. P.; Price, G. D.; Brodholt, J. P. Theoretical investigation of metastable Al~2~SiO~5~ polymorphs Acta Crystallographica Section A, 2001, 57, 548-557 |
| 2310396 | CIF | H3 O6 Rb Se2 | P 21 21 21 | 5.9192; 17.9506; 12.5038 90; 90; 90 | 1328.57 | Grimm, H.; Fitzgerald, W.J. A neutron investigation of the low-temperature structure of Rb H3 (Se O3)2 Acta Crystallographica A (24,1968-38,1982), 1978, 34, 268-274 |
| 2310399 | CIF | Al Ho O3 | P b n m | 5.182; 5.324; 7.37 90; 90; 90 | 203.331 | Hammann, J.; Ocio, M. Etude par diffraction neutronique a 0.04 K de la perovskite d'aluminium et d'holmium Acta Crystallographica A (24,1968-38,1982), 1977, 33, 975-978 |
| 2310464 | CIF | Fe2 O6 W | P b c n | 4.576; 16.766; 4.967 90; 90; 90 | 381.074 | Pinto, H.; Shaked, H.; Melamud, M. Magnetic structure of Fe2 W O6, a neutron diffraction study Acta Crystallographica A (24,1968-38,1982), 1977, 33, 663-667 |
| 2310494 | CIF | N3 Na | R -3 m :H | 3.646; 3.646; 15.223 90; 90; 120 | 175.252 | Stevens, E.D.; Hope, H. A study of the electron-density distribution in sodium azide, Na N3 Acta Crystallographica A (24,1968-38,1982), 1977, 33, 723-729 |
| 2310495 | CIF | K N3 | I 4/m c m | 6.1188; 6.1188; 7.1015 90; 90; 90 | 265.878 | Stevens, E.D. Experimental charge density distribution in potassium azide by diffraction methods Acta Crystallographica A (24,1968-38,1982), 1977, 33, 580-584 |
| 2310514 | CIF | O2.12 U | F m -3 m | 5.4411; 5.4411; 5.4411 90; 90; 90 | 161.087 | Willis, B.T.M. The defect structure of hyper-stoichiometric uranium dioxide Acta Crystallographica A (24,1968-38,1982), 1978, 34, 88-90 |
| 2310631 | CIF | K Mn O4 | P n m a | 9.0509; 5.6381; 7.3582 90; 90; 90 | 375.488 | Marabello, D.; Bianchi, R.; Cargnoni, F.; Gervasio, G. An experimental (120 K) and theoretical electron-density study of KMnO~4~ and KClO~4~ Acta Crystallographica Section A, 2004, 60, 494-501 |
| 2310687 | CIF | O3 Sr Ti | I 4/m c m | 5.511; 5.511; 7.796 90; 90; 90 | 236.773 | Tsuda, K.; Tanaka, M. Refinement of crystal structure parameters using convergent-beam electron diffraction: the low-temperature phase of SrTiO~3~ Acta Crystallographica Section A, 1995, 51, 7-19 |
| 2310707 | CIF | Co F12 H18 N6 P2 | F m -3 m | 11.753; 11.753; 11.753 90; 90; 90 | 1623.48 | Schiebel, P.; Prandl, W.; Papoular, R.; Paulus, W. Almost Free Rotation of NH~3~ Molecules in Crystals: Observation from a Maximum-Entropy Reconstruction of the Proton Density in [Co(NH~3~)~6~](PF~6~)~2~ Acta Crystallographica Section A, 1996, 52, 189-197 |
| 2310708 | CIF | Se Ti2 | P n n m | 11.752; 14.534; 3.453 90; 90; 90 | 589.785 | Albe, K.; Weirich, T. E. Structure and stability of α- and β-Ti~2~Se. Electron diffraction versus density-functional theory calculations Acta Crystallographica Section A, 2003, 59, 18-21 |
| 2310709 | CIF | Se Ti2 | P n m a | 17.923; 3.455; 9.517 90; 90; 90 | 589.33 | Albe, K.; Weirich, T. E. Structure and stability of α- and β-Ti~2~Se. Electron diffraction versus density-functional theory calculations Acta Crystallographica Section A, 2003, 59, 18-21 |
| 2310710 | CIF | O2 Ti | I 41/a m d :2 | 3.872; 3.872; 9.616 90; 90; 90 | 144.167 | Weirich, T. E.; Winterer, M.; Seifried, S.; Mayer, J. Structure of nanocrystalline anatase solved and refined from electron powder data Acta Crystallographica Section A, 2002, 58, 308-315 |
| 2310711 | CIF | O8.94 U4 | F -4 3 m | 5.45; 5.45; 5.45 90; 90; 90 | 161.879 | Cooper, R. I.; Willis, B. T. M. Refinement of the structure of β-U~4~O~9~ Acta Crystallographica Section A, 2004, 60, 322-325 |
| 2310712 | CIF | O8.938 U4 | I -4 3 d | 21.805; 21.805; 21.805 90; 90; 90 | 10367.4 | Cooper, R. I.; Willis, B. T. M. Refinement of the structure of β-U~4~O~9~ Acta Crystallographica Section A, 2004, 60, 322-325 |
| 2310713 | CIF | Se3 Ti8 | C 1 2/m 1 | 25.56; 3.44; 19.7 90; 122.7; 90 | 1457.62 | Weirich, T. E. First-principles calculations as a tool for structure validation in electron crystallography Acta Crystallographica Section A, 2004, 60, 75-81 |
| 2310714 | CIF | Se4 Ti11 | C 1 2/m 1 | 25.51; 3.43; 19.19 90; 117.9; 90 | 1483.94 | Weirich, T. E. First-principles calculations as a tool for structure validation in electron crystallography Acta Crystallographica Section A, 2004, 60, 75-81 |
| 2310715 | CIF | Se16 Ti45 | C 1 2/m 1 | 36.31; 3.45; 16.59 90; 92.1; 90 | 2076.82 | Weirich, T. E. First-principles calculations as a tool for structure validation in electron crystallography Acta Crystallographica Section A, 2004, 60, 75-81 |
| 2310716 | CIF | Na O3 Ta | P c m n | 5.513; 7.7508; 5.4941 90; 90; 90 | 234.764 | Ahtee, M.; Unonius, L. The structure of Na Ta O3 by X-ray powder diffraction Acta Crystallographica A (24,1968-38,1982), 1977, 33, 150-154 |
| 2310717 | CIF | F Tl | P m a 2 | 5.175; 6.092; 5.488 90; 90; 90 | 173.015 | Alcock, N.W. The crystal structure of thallous fluoride Acta Crystallographica A (24,1968-38,1982), 1969, 25, S101-S101 |
Back to the search form
Your own data is not in the COD? Deposit it, thanks!