Crystallography Open Database
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Searching journal of publication like 'unpublished'
COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 1000006 | CIF | C22 H25 Cl N2 O8 | P 21 21 21 | 10.93; 12.7162; 15.7085 90; 90; 90 | 2183.3 | Armel Le Bail Personal Communication to COD |
| 1100193 | CIF | C20 H26 N2 | P 1 21/n 1 | 6.3611; 16.313; 8.646 90; 96.089; 90 | 892.122 | K.Harms; M.Marsch Private Communication, 2000 |
| 1100194 | CIF | C23 H23 N O2 | P 1 21/m 1 | 8.3847; 6.8914; 14.8257 90; 98.28; 90 | 847.734 | K.Harms; M.Marsch Private Communication, 2000 |
| 1100195 | CIF | C24 H60 Cl4 Li2 Mo2 O17 | P c a 21 | 20.449; 12.7631; 16.5388 90; 90; 90 | 4316.5 | K.Harms; M.Marsch Private Communication, 2000 |
| 1100196 | CIF | C19 H16 O | R -3 :H | 30.5918; 30.5918; 7.7464 90; 90; 120 | 6278.28 | K.Harms; M.Marsch Private Communication, 2000 |
| 1100197 | CIF | C6 H18 Br N Sb2 | P 1 21/n 1 | 7.163; 17.466; 10.565 90; 93.9; 90 | 1318.71 | U.Muller; K.Dehnicke; R.Hillwig; K.Harms; J.Pebler; A.Pilz Private Communication, 2000 |
| 1100232 | CIF | C18 H16 Cd F10 N2 | C 1 2/c 1 | 18.11; 7.229; 17.624 90; 118.15; 90 | 2034.37 | Harms, K.; Boche, G.; Marsch, M. Private Communication, 2001 |
| 1100233 | CIF | C18 H21 N O2 | P 1 21/c 1 | 8.449; 9.895; 17.837 90; 101.507; 90 | 1461.25 | Harms, K.; Boche, G.; Marsch, M. Private Communication, 2001 |
| 1100234 | CIF | C16 H23 N O4 | C 1 2/c 1 | 29.6297; 8.8309; 12.8246 90; 91.36; 90 | 3354.7 | Harms, K.; Boche, G.; Marsch, M. Private Communication, 2001 |
| 1100236 | CIF | C44 H52 F6 Li2 O6 | P -1 | 10.1124; 10.7593; 10.894 114.874; 99.97; 98.896 | 1024.21 | Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K. Private Communication, 2001 |
| 1100237 | CIF | C14 H11 F3 O | P -1 | 8.249; 11.771; 12.354 92.23; 98.82; 90.19 | 1184.43 | Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K. Private Communication, 2001 |
| 1100238 | CIF | C24 H45 Li2 N5 O | P n m a | 16.254; 14.669; 11.657 90; 90; 90 | 2779.38 | Boche, G.; Marsch, M.; Harms, K. Private Communication, 2001 |
| 1100246 | CIF | C56 H72 Li2 N4 O8 S2 | P -1 | 11.738; 12.401; 12.538 115.51; 95.46; 115.22 | 1400.66 | K.Harms; M.Marsch; G.Boche Private Communication, 2001 |
| 1100247 | CIF | C14 H26 O2 | P -1 | 6.9896; 10.791; 10.8567 112.96; 102.224; 99.372 | 708.959 | K.Harms Private Communication, 2001 |
| 1100248 | CIF | C28 H38 O8 | P 1 21/n 1 | 7.8808; 15.3984; 11.8722 90; 108.801; 90 | 1363.84 | K.Harms Private Communication, 2001 |
| 1100250 | CIF | C28 H50 O8 | P 21 21 21 | 10.0153; 16.3832; 17.871 90; 90; 90 | 2932.32 | K.Harms Private Communication, 2002 |
| 1101056 | CIF | C13 H13 N O3 | P 21 21 21 | 6.8078; 9.3184; 17.5481 90; 90; 90 | 1113.21 | Coles, Simon J.; Hursthouse, Michael B.; Whitby, Richard J.; Hunter, Rupert private communication |
| 1101063 | CIF | Ca2 Fe2 O5 | P n m a | 5.4473; 14.839; 5.6185 90; 90; 90 | 454.15 | Kruger, Hannes; Kahlenberg, Volker 'Unpublished' |
| 1101064 | CIF | Ca2 Fe2 O5 | P n m a | 5.4589; 14.907; 5.6277 90; 90; 90 | 457.95 | Kruger, Hannes; Kahlenberg, Volker 'Unpublished' |
| 1101065 | CIF | Ca2 Fe2 O5 | P n m a | 5.472; 14.975; 5.6368 90; 90; 90 | 461.89 | Kruger, Hannes; Kahlenberg, Volker 'Unpublished' |
| 1101066 | CIF | Ca2 Fe2 O5 | P n m a | 5.4421; 14.785; 5.6112 90; 90; 90 | 451.5 | Kruger, Hannes; Kahlenberg, Volker 'Unpublished' |
| 1101101 | CIF | O5 P V | P b a m | 17.397; 8.81986; 4.90794 90; 90; 90 | 753.07 | Richard Harlow; Zhigang Li; Normal Herron; Harold Horowitz; Eugene McCarron; James Richardson; Brian Toby The Crystal Structure of the Gamma Phase of Vanadyl Phosphate, gamma-VOPO4, Solved and Refined Using Both Synchrotron and Neutron Powder Diffraction Data unpublished |
| 1101113 | CIF | Fe H4 N O8 S2 | R -3 :H | 4.827522; 4.827522; 24.40002 90; 90; 120 | 492.458 | Richard L. Harlow; John M. Novak Unpublished |
| 1511747 | CIF | B4 I5 La4 | C 1 2/m 1 | 19.246; 4.342; 10.283 90; 108.28; 90 | 815.945 | Mattausch, H.J.; Simon, A. Lanthanum boride iodide Private Communication, 1996, 1996, 1-1 |
| 1512900 | CIF | C36 H24 O13 Ti3 | P 1 21/c 1 | 15.21; 16.146; 21.18 90; 102.499; 90 | 5078 | Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland Catechol derivatives of Group 4 and 5 compounds Personal Communication to COD, 2013 |
| 1512901 | CIF | C68 H52 N4 O17 Zr4 | P 1 21/c 1 | 23.432; 15.464; 28.175 90; 98.929; 90 | 10086 | Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland Catechol derivatives of Group 4 and 5 compounds Personal Communication to COD, 2013 |
| 1512912 | CIF | C64 H130 O23 Zr5 | P -1 | 14.316; 14.728; 25.401 81.535; 84.447; 61.118 | 4636.4 | Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films Personal Communication to COD, 2013 |
| 1512913 | CIF | C40 H86 O9 Zr2 | P 1 21 1 | 10.8196; 19.1126; 12.074 90; 93.189; 90 | 2492.9 | Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films Personal Communication to COD, 2013 |
| 1528778 | CIF | O2 Ti | C 1 2/m 1 | 12.1904; 3.7485; 5.5296 90; 107.039; 90 | 241.588 | Ouhenia, S.; Belkhir, M.A.; Samah, M. Structure of beta - Ti O2 Private Communication, 2006, 1, 1-1 |
| 1534625 | CIF | B2 Cr2 F12 H24 N8 | P 4/m b m | 10.5322; 10.5322; 7.7371 90; 90; 90 | 858.255 | Goebbels, D.; Meyer, G. Hexaamminechromium diamminetetrafluorochromate(III) bis(tetrafluoroborate) Private Communication, 2001, 2001, 1-1 |
| 1534659 | CIF | Ce Cl O | P 4/n m m :2 | 4.0866; 4.0866; 6.8538 90; 90; 90 | 114.461 | Schnick, W. Cerium chloride oxide Private Communication, 2004, 2004, 1-1 |
| 1537148 | CIF | Ba Li2 O7 P2 | A 1 2/a 1 | 13.865; 12.163; 7.087 90; 90.7; 90 | 1195.06 | Kutoglu, A.; Allmann, R.; Nikolov, V.; Petrov, K. The crystal structure of Li2 Ba P2 O7 Private Communication, 2003, 2003, 1-1 |
| 1541857 | CIF | Cl4 H26 O14 Sc2 | P n n m | 15.678; 8.6611; 7.1199 90; 90; 90 | 966.802 | Levason, W.; Reid, G.; Webster, M. Crystal structure of di(mue-hydroxo) bis(pentaaquascandium(III)) tetrachloride dihydrate at 120 K Private Communication, 2002, 2002, 1-1 |
| 3000008 | CIF | C54 H74 N14 Ni O24 | C 1 2/c 1 | 27.063; 16.349; 17.5384 90; 125.301; 90 | 6333.1 | Alfonso Fernández-Botello; Miguel Quirós; Juan M. Salas Personal Communication to COD |
| 3000244 | CIF | C18 H18 Ag2 Fe N6 | P 1 21/c 1 | 9.955; 14.29; 14.3979 90; 91.09; 90 | 2047.8 | Rodriguez Velamazan Personal communication to COD, 2019 |
| 3000277 | CIF HKL | C17 H14 Au Cl N O P | P 1 21/n 1 | 8.4537; 10.9203; 18.0807 90; 90.945; 90 | 1668.93 | Daniel Kratzert Personal communication to COD, 2023 |
| 3000395 | CIF HKL | C10 H26 Cl4 N4 O2 Pt2 | C 1 2/c 1 | 19.3247; 8.8795; 12.7062 90; 108.332; 90 | 2069.65 | Vinci, Doriana; Chateigner, Daniel Personal communication to COD, 2022 |
| 3000396 | CIF HKL | C5 H15 Cl3 N2 O2 Pt | P 1 21/c 1 | 17.4485; 13.007; 11.9676 90; 108.578; 90 | 2574.55 | Vinci, Doriana; Chateigner, Daniel Personal communication to COD, 2022 |
| 3000397 | CIF HKL | C5 H12 Cl3 N2 Pt | C 1 2/c 1 | 37.154; 5.9294; 21.808 90; 105.654; 90 | 4626.1 | Vinci, Doriana; Chateigner, Daniel Personal communication to COD, 2022 |
| 3000398 | CIF HKL | C14 H14 Cl2 N2 O2 Pt | P -1 | 4.1881; 9.4591; 10.1852 102.793; 91.304; 100.914 | 385.478 | Vinci, Doriana; Chateigner, Daniel Personal communication to COD, 2022 |
| 3000405 | CIF | Ge4 Mn4 Tb2 | I 4/m m m | 3.98329; 3.98329; 10.83074 90; 90; 90 | 171.847 | Shuai Huang Personal communication to COD, 2022 |
| 3000415 | CIF | C19 H20 O6 | P 21 21 21 | 6.4; 9.9684; 25.9394 90; 90; 90 | 1654.88 | Phansuang Udomputtimekakul Personal communication to COD, 2022 |
| 3000419 | CIF | Ag Cu O2 | P 63/m m c | 3.039; 3.039; 12.395 90; 90; 120 | 99.138 | Amira. T. Mohamed; M.M.Arman.; Ebtesam.E.Ateia. A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity Personal communication to COD, 2022 |
| 3000420 | CIF | Ag Cu O2 | R -3 m :H | 3.039101; 3.039101; 18.59 90; 90; 120 | 148.696 | Amira. T. Mohamed; M.M.Arman; Ebtesam.E.Ateia. A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity Personal communication to COD, 2022 |
| 3000425 | CIF | O5.19 V2 | P m m n :2 | 3.56288; 11.50615; 4.37149 90; 90; 90 | 179.209 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000426 | CIF | O2.54 V | P m m n :2 | 3.56442; 11.51144; 4.37362 90; 90; 90 | 179.457 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000427 | CIF | O2.41 V0.88 | P m m n :2 | 3.56462; 11.512; 4.37445 90; 90; 90 | 179.51 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000428 | CIF | O2.54 V | P m m n :2 | 3.5641; 11.51208; 4.37296 90; 90; 90 | 179.423 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000429 | CIF | O10.04 V4.01 | P m m n :2 | 3.56414; 11.51106; 4.37148 90; 90; 90 | 179.349 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000430 | CIF | O2.44 V0.96 | P m m n :2 | 3.56457; 11.51194; 4.37263 90; 90; 90 | 179.431 | Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles Personal communication to COD, 2023 |
| 3000434 | CIF | Cr0.5 Fe0.5 Gd O3 | P b n m | 5.3318; 5.56744; 7.63787 90; 90; 90 | 226.726 | Young Jai Choi 'Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite R Cr 0.5 Fe 0.5 O 3 (R= Gd, Er)' Personal communication to COD, 2023 |
| 3000435 | CIF | Cr0.5 Er Fe0.5 O3 | P b n m | 5.2411; 5.5451; 7.5496 90; 90; 90 | 219.41 | Young Jai Choi ' Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite RCr 0.5 Fe 0.5 O 3 (R= Gd, Er)' Personal communication to COD, 2023 |
| 3500000 | CIF | H10 In N3 O14 | P 1 21/c 1 | 10.3396; 9.1777; 11.246 90; 91.063; 90 | 1066.99 | Daniel C. M. Whynot; Yaoting Zhang; Arthur D. Hendsbee; Cory C. Pye; Jason D. Masuda Personal communication to COD, 2011 |
| 3500001 | CIF HKL | C18 H38 Fe N8 O18 | P -1 | 8.172; 9.1441; 11.945 105.26; 95.1; 115.58 | 755.39 | Miguel Quirós; Juan M. Salas Personal communication to COD, 2011 |
| 3500002 | CIF | C10 H18 Mg N8 O8 | P 1 21/c 1 | 11.8698; 5.6782; 12.9832 90; 107.681; 90 | 833.7 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD, 2011 |
| 3500003 | CIF HKL | C5 H5 N3 O2 | P 1 21/c 1 | 3.681; 14.1272; 10.8138 90; 98.267; 90 | 556.5 | Martin Lutz Personal communication to COD, 2011 |
| 3500004 | CIF | C12 H12 Co N10 O2 S2 | P 1 21/c 1 | 9.023; 12.463; 14.771 90; 147.229; 90 | 899.1 | Abderrahman Rahmani; M. Angustias Romero; Miguel Quirós; Juan M. Salas; René Faure Personal communication to COD, 2011 |
| 3500005 | CIF HKL | C22 H25 N14 O9.75 Pd Pt | C 1 2/m 1 | 26.13; 16.618; 9.5517 90; 102.083; 90 | 4055.7 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD, 2011 |
| 3500006 | CIF | C30 H54 N14 Ni O3 S | P n a 21 | 15.37; 18.304; 13.372 90; 90; 90 | 3762 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD, 2011 |
| 3500007 | CIF | C30 H54 N14 Ni O3 S | P n a 21 | 15.349; 18.253; 13.274 90; 90; 90 | 3718.9 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD, 2011 |
| 3500008 | CIF HKL | C10 H18 Co N8 O8 | P 1 21 1 | 7.342; 10.922; 11.245 90; 102.17; 90 | 881.5 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure Personal communication to COD, 2011 |
| 3500009 | CIF | C6 F10 | P 1 21/n 1 | 11.915; 7.247; 9.663 90; 113.34; 90 | 766.1 | Armel Le Bail Data reduction to |Fhkl| Personal communication to COD, 2012 |
| 3500010 | CIF HKL | C12 H25 Cl4 N8 O8.5 Ru | P 1 21/n 1 | 9.6031; 26.6153; 9.8157 90; 92.812; 90 | 2505.8 | Carlos Sánchez; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez Ru(IV) complex with 5-methyl-7-oxo(4H)-1,2,4-triazolo-[1,5-a]-pyrimidine Personal communication to COD, 2012 |
| 3500011 | CIF | C30 H40 Cd Cl2 F4 N12 O6 S2 | P 1 21/c 1 | 12.017; 17.129; 11.657 90; 118.283; 90 | 2113 | Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno A Cd(II) polymeric compound with fluconazol Personal communication to COD, 2012 |
| 3500012 | CIF | C30 H44 Cl2 Cu F4 N12 O8 S2 | P 1 21/c 1 | 15.258; 9.19; 19.901 90; 128.6; 90 | 2180.9 | Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno A Cu(II) polymeric compound with fluconazol Personal communication to COD, 2012 |
| 3500013 | CIF HKL | C22 H24 Cl F6 N4 O2 P Ru S | P 1 21/c 1 | 13.542; 17.9856; 15.072 90; 121.326; 90 | 3135.8 | Miguel Quirós [Ru(bpy)2Cl(DMSO)](PF6).H2O Personal communication to COD, 2012 |
| 3500014 | CIF | Al4 Ca O7 | C 1 2/c 1 | 12.886; 8.883; 5.4423 90; 106.905; 90 | 596 | Efremov, V. A.; Gutnikov, S. I.; Kartashov, A. A.; Lazoryak, B.I. Average grossite crystal structure Personal communication to COD, 2012 |
| 3500015 | CIF HKL | C12 H22 O11 | P 1 21 1 | 7.789; 8.743; 10.883 90; 102.76; 90 | 722.8 | Luca Russo; Saulius Gražulis; Gintautas Bagdziunas Structure of Sucrose Personal communication to COD, 2013 |
| 3500016 | CIF | C36 H25 N O3 | P -1 | 10.99; 11.41; 13.062 109.668; 106.72; 104.309 | 1365.5 | John P Rappai Acta Personal communication to COD, 2014 |
| 3500017 | CIF | C35 H23 N O3 | P -1 | 10.99; 11.41; 13.062 109.668; 106.72; 104.309 | 1365.5 | John P Rappai unknown Personal communication to COD, 2014 |
| 3500018 | CIF HKL | C7 H4 Br N | P 1 21/n 1 | 7.5336; 3.9605; 22.3029 90; 93.1813; 90 | 664.42 | Thierry Maris 3-bromobenzonitrile Personal communication to COD, 2014 |
| 3500019 | CIF HKL | C10 H16 Cl N | P 1 21/n 1 | 17.8999; 6.6415; 18.0718 90; 99.2688; 90 | 2120.36 | Thierry Maris N,N,N-trimethyl-1-phenylmethanaminium chloride Personal communication to COD, 2019 |
| 3500020 | CIF HKL | C6 H4 Cl2 O2 S | P 1 21/n 1 | 6.2577; 7.7878; 16.1579 90; 97.32; 90 | 781.02 | Thierry Maris 4-Chlorobenzenesulfonyl chloride Personal communication to COD, 2019 |
| 3500021 | CIF HKL | C11 H7 N | P 1 21 1 | 3.9122; 13.604; 7.4016 90; 100.411; 90 | 387.44 | Thierry Maris 1-naphtonitrile Personal communication to COD, 2014 |
| 3500022 | CIF HKL | F9 Fe H2 O Pb3 | P -1 | 5.754; 5.939; 12.786 98.28; 94.04; 90.83 | 431.2 | Armel Le Bail Crystal structure of Pb3FeF9.H2O Personal communication to COD, 2015 |
| 3500023 | CIF HKL | Cd3 H16 O20 S3 | C 1 2/c 1 | 14.7968; 11.8592; 9.4389 90; 97.488; 90 | 1642.2 | Marilyn Olmstead Cadmium Sulfate 8/3 hydrate Personal communication to COD, 2015 |
| 3500024 | CIF HKL | C15 H13 N O4 | C 1 c 1 | 5.7567; 25.8548; 8.7938 90; 100.04; 90 | 1288.81 | Thierry Maris 4-Acetamidophenyl 2-hydroxybenzoate Personal communication to COD, 2015 |
| 3500025 | CIF | C10 H8 | P 1 21/c 1 | 7.7082; 5.9107; 7.7227 90; 100.378; 90 | 346.1 | Tobias Stürzer; Saulius Gražulis A structure of Azulene Personal communication to COD, 2015 |
| 3500026 | CIF | C4 H9 N O6 | P 21 21 21 | 7.6385; 7.773; 11.041 90; 90; 90 | 655.55 | Tobias Stürzer; Saulius Gražulis private communication Personal communication to COD, 2015 |
| 3500027 | CIF HKL | Co H9 N6 O6 | P 21 21 21 | 6.8358; 10.0116; 11.6421 90; 90; 90 | 796.75 | Miguel Quirós Redetermination of mer-[Co(NH3)3(NO2)3] Personal communication to COD, 2016 |
| 3500028 | CIF HKL | C11 H8 O | P 1 21/c 1 | 6.3287; 7.4523; 16.8507 90; 92.703; 90 | 793.85 | Thierry Maris 2-Naphthalenecarboxaldehyde Personal communication to COD, 2016 |
| 3500029 | CIF HKL | C10 H7 Cl O2 S | P -1 | 5.0373; 8.7819; 11.2288 73.632; 85.635; 82.993 | 472.58 | Thierry Maris 2-Naphthylsulfonyl chloride Personal communication to COD, 2016 |
| 3500030 | CIF HKL | C13 H22 Cl N | P 21 21 21 | 7.9943; 12.4491; 12.9791 90; 90; 90 | 1291.7 | Thierry Maris Benzyltriethylammonium chloride Personal communication to COD, 2016 |
| 3500031 | CIF HKL | C6 H5 Br2 N | P 21 21 21 | 4.3237; 10.1666; 16.3253 90; 90; 90 | 717.62 | Thierry Maris 2,6-Dibromoaniline Personal communication to COD, 2016 |
| 3500032 | CIF HKL | C7 H5 Cl N2 O4 | P 1 21/c 1 | 8.5171; 8.4949; 12.0795 90; 106.13; 90 | 839.57 | Thierry Maris 3,5-Dinitrobenzyl chloride Personal communication to COD, 2019 |
| 3500033 | CIF HKL | C8 H4 N2 O2 | P -1 | 3.6601; 6.0299; 8.3765 103.24; 102.529; 95.29 | 173.701 | Thierry Maris 1,4-Diisocyanatobenzene Personal communication to COD, 2019 |
| 3500034 | CIF HKL | C9 H7 N O2 | P 1 21/c 1 | 7.1996; 17.0679; 7.1221 90; 115.205; 90 | 791.85 | Thierry Maris Personal communication to COD, 2016 |
| 3500035 | CIF HKL | C17 H22 Cl2 Cu N4 O9 | P 1 21/c 1 | 8.812; 11.308; 23.127 90; 95.91; 90 | 2292.3 | Juergen Lange Personal communication to COD, 2016 |
| 3500036 | CIF HKL | C19 H20 Cu N2 O2 | P 1 21/n 1 | 9.746; 17.215; 11.36 90; 112.99; 90 | 1754.6 | Juergen Lange Personal communication to COD, 2016 |
| 3500037 | CIF HKL | C4 H5 Na O6 | P 1 21 1 | 5.2467; 7.783; 7.582 90; 101.39; 90 | 303.5 | Armel Le Bail Personal communication to COD, 2016 |
| 3500038 | CIF HKL | C4 H4 Ca O6 | C 2 2 21 | 7.618; 9.945; 7.219 90; 90; 90 | 546.9 | Armel Le Bail Personal communication to COD, 2016 |
| 3500039 | CIF HKL | C4 H5 Ca O6 | P 21 21 21 | 6.86394; 7.76619; 12.06935 90; 90; 90 | 643.377 | Armel Le Bail Calcium tartrate anhydrous form I Personal communication to COD, 2016 |
| 3500040 | CIF HKL | C12 H12 Br6 | R -3 :H | 16.3767; 16.3767; 5.3443 90; 90; 120 | 1241.29 | Thierry Maris hexa(bromomethyl)benzene Personal communication to COD, 2019 |
| 3500041 | CIF HKL | C7 H6 Br N O2 | P 1 21/c 1 | 12.1448; 4.4764; 15.0812 90; 112.566; 90 | 757.12 | Thierry Maris 2-Naphthylsulfonyl chloride Personal communication to COD, 2016 |
| 3500042 | CIF HKL | C48 H50 N16 O11 Zn | P -1 | 13.8436; 13.9166; 15.0218 105.968; 99.884; 113.157 | 2426.6 | Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M. Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate Personal communication to COD, 2016 |
| 3500043 | CIF | F6 K2 Zr | C 1 2/c 1 | 6.56646; 11.4444; 6.94202 90; 90.5668; 90 | 521.662 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500044 | CIF | F6 K2 Zr | F m -3 m | 9.15641; 9.15641; 9.15641 90; 90; 90 | 767.672 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500045 | CIF | F6 K2 Zr | P 4/n m m :2 | 6.33605; 6.33605; 9.29458 90; 90; 90 | 373.136 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500046 | CIF | F6 K2 Zr | C m c m | 6.37122; 20.5603; 19.6642 90; 90; 90 | 2575.9 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500047 | CIF | F6 K2 Zr | C m c m | 6.4084; 20.76974; 19.9888 90; 90; 90 | 2660.53 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500048 | CIF | F6 K2 Zr | P n m a | 10.30844; 6.02909; 23.80175 90; 90; 90 | 1479.29 | Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD, 2016 |
| 3500049 | CIF | Ba F7 Fe Mn | C 1 2/c 1 | 13.7972; 5.3432; 14.7638 90; 90.831; 90 | 1088.29 | Armel Le Bail BaMnFeF7 fluoride glass recrystallizing at 440 C in the BaMnGaF7 structure type instead of the BaMnFeF7 type Personal communication to COD, 2016 |
| 3500050 | CIF | Ba Cu F7 Ga | C 1 2/c 1 | 10.6199; 9.8809; 5.6263 90; 118.551; 90 | 518.59 | Armel Le Bail BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7 structure type Personal communication to COD, 2016 |
| 3500051 | CIF | Ba F7 Ga Zn | P 1 21/c 1 | 5.4045; 10.7701; 9.0421 90; 95.021; 90 | 524.29 | Armel Le Bail BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7 structure type Personal communication to COD, 2016 |
| 3500052 | CIF | F10 Ga2 H2 O Sr2 | C m c e | 7.79236; 19.6501; 10.6869 90; 90; 90 | 1636.39 | Armel Le Bail Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O Personal communication to COD, 2016 |
| 3500053 | CIF | Cr2 F10 H2 O Sr2 | C m c e | 7.773; 19.7953; 10.7228 90; 90; 90 | 1649.91 | Armel Le Bail Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O Personal communication to COD, 2016 |
| 3500054 | CIF | Li3 Mg2 Nb O6 | F d d d :2 | 8.55706; 5.8935; 17.7013 90; 90; 90 | 892.69 | Armel Le Bail A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182 Personal communication to COD, 2016 |
| 3500055 | CIF | Li3 Mg2 Nb O6 | F d d d :2 | 8.55816; 5.90289; 17.7437 90; 90; 90 | 896.37 | Armel Le Bail A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182 Personal communication to COD, 2016 |
| 3500056 | CIF | H12 Ni12 O38 P8 | P 63 m c | 12.4544; 12.4544; 4.94856 90; 90; 120 | 664.75 | Armel Le Bail Ni12(HPO4)6(PO4)2(OH)6 P63mc related to COD 4313804 and to COD 1000115 and dumortierite Personal communication to COD, 2016 |
| 3500057 | CIF | Al2 As2 Cs2 O9 | P -1 | 7.2333; 8.2043; 5.0263 107.246; 108.268; 95.195 | 264.92 | Lubomir Smrcok; Yvon Laligant; Armel Le Bail Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998 Personal communication to COD, 2016 |
| 3500058 | CIF | Cr F13 Pb5 | P 1 21/m 1 | 8.2137; 6.0253; 12.282 90; 100.1; 90 | 598.42 | Armel Le Bail Approaching the crystal structure of Pb5CrF13 (a big mess indeed : systematic twinning) Personal communication to COD, 2016 |
| 3500059 | CIF HKL | O4 Pd S | I 1 2/m 1 | 4.9466; 4.9481; 6.1943 90; 92.8096; 90 | 151.43 | Yvon Laligant; Armel Le Bail Approaching the crystal structure of N-PdSO4 in the monoclinic subcell a/2, b/2, c/2 (see J. Alloys and Compounds 216, 1994, 11-19) Personal communication to COD, 2016 |
| 3500060 | CIF | As2 H8 Na O14 V2 | P -1 | 6.428; 6.4306; 6.9534 91.823; 107.035; 90.076 | 274.66 | Armel Le Bail Na(VO)2(AsO4)2(H20)4 isostructural with the phosphate Na(VO)2(PO4)2(H20)4 Personal communication to COD, 2016 |
| 3500061 | CIF | F5 Ga Pb | I 4/m | 14.4782; 14.4782; 7.321 90; 90; 90 | 1534.62 | Armel Le Bail Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5 structure type, I4/m Personal communication to COD, 2016 |
| 3500062 | CIF | C10 H16 N6 S | P 1 21/n 1 | 10.69885; 18.81823; 6.82475 90; 111.285; 90 | 1280.32 | Armel Le Bail Rietveld refinement of the crystal structure of cimetidine from synchrotron data Personal communication to COD, 2016 |
| 3500063 | CIF | C6 H13 Mn O8 | P 1 21/m 1 | 7.9489; 6.7664; 10.9689 90; 106.406; 90 | 565.95 | Armel Le Bail Rietveld refinement of the crystal structure of manganese(III) triacetate dihydrate from x-ray powder diffraction data Personal communication to COD, 2016 |
| 3500064 | CIF | C2 Na2 O4 | P 1 21/c 1 | 3.48379; 5.2591; 10.42762 90; 93.0959; 90 | 190.772 | Armel Le Bail Rietveld refinement of the structure of Na2C2O4 Personal communication to COD, 2017 |
| 3500065 | CIF | Cr O8 Pb5 | P 1 21/c 1 | 14.8349; 11.71072; 11.61249 90; 90.9883; 90 | 2017.11 | Armel Le Bail Rietveld refinement of the crystal structure of Pb5CrO8 from neutron powder diffraction data Personal communication to COD, 2017 |
| 3500066 | CIF HKL | C18 H11 Br O | P 1 21/n 1 | 4.4651; 13.7593; 20.7282 90; 90.857; 90 | 1273.33 | Thierry Maris Personal communication to COD, 2017 |
| 3500067 | CIF HKL | Al Cl3 H12 O6 | R -3 c | 11.8359; 11.8359; 11.8492 90; 90; 120 | 1437.55 | Maris, Thierry Personal communication to COD, 2017 |
| 3500068 | CIF HKL | C8 H10 O2 | C 1 2/c 1 | 15.0049; 7.5241; 13.8287 90; 117.323; 90 | 1387.06 | Thierry Maris Personal communication to COD, 2017 |
| 3500069 | CIF HKL | C12 H32 Cl2 N2 O | P 1 2/c 1 | 15.1054; 5.0745; 10.7172 90; 91.721; 90 | 821.13 | Thierry Maris Personal communication to COD, 2017 |
| 3500070 | CIF HKL | C5 H4 Br N O | C 1 2/c 1 | 13.1602; 9.0351; 11.5554 90; 121.185; 90 | 1175.44 | Thierry Maris Personal communication to COD, 2017 |
| 3500071 | CIF HKL | C7 H3 N3 | I 1 2/a 1 | 7.4485; 6.1845; 13.4791 90; 95.757; 90 | 617.79 | Thierry Maris Personal communication to COD, 2017 |
| 3500072 | CIF HKL | C18 H12 B3 F3 O3 | P 1 21/m 1 | 3.8295; 20.8392; 10.4262 90; 97.142; 90 | 825.59 | Thierry Maris 2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane Personal communication to COD, 2019 |
| 3500073 | CIF | H46 Mn2 Mo12 O63 Si | P -1 | 13.379; 13.929; 15.311 80.61; 71.99; 71.82 | 2571 | Olmstead, Marilyn Personal communication to COD, 2017 |
| 3500074 | CIF HKL | C12 H26 N8 O10 Pt | P -1 | 7.389; 7.442; 10.975 71.73; 78.2; 74.3 | 547 | Jorge A. R. Navarro; Miguel Quirós trans-diamminediaquaplatinum(II) nitrate – 2-oxo-1H-pyrimidine 1:2 Personal communication to COD, 2018 |
| 3500075 | CIF HKL | C7 H9 N3 O3 | P 1 21/n 1 | 8.9021; 9.6475; 9.567 90; 107.713; 90 | 782.69 | Miguel N. Moreno-Carretero Personal communication to COD, 2018 |
| 3500076 | CIF | C6 H14 N4 | C 1 2/m 1 | 5.2771; 15.911; 4.6211 90; 108.58; 90 | 367.78 | Maldonado, Ana L.; Flores-Alamo, Marcos ? Personal communication to COD, 2018 |
| 3500077 | CIF | Al H4 O6 P | P 1 21/n 1 | 9.627; 9.587; 9.569 90; 103.6; 90 | 858.399 | Ismael Jimenez Calvo Personal communication to COD, 2019 |
| 3500079 | CIF | C40 H84 Br N | C 1 2/c 1 | 13.5933; 13.7213; 44.838 90; 90.119; 90 | 8363.1 | Thierry Maris Tetradecylammonium Bromide Personal communication to COD, 2019 |
| 3500080 | CIF HKL | C12 H28 Br N | I -4 | 8.2048; 8.2048; 10.7389 90; 90; 90 | 722.93 | Thierry Maris Tetrapropylammonium Bromide Personal communication to COD, 2019 |
| 3500081 | CIF HKL | C16 H36 Br N | C 1 2/c 1 | 13.9825; 13.8659; 20.0516 90; 110.348; 90 | 3645.01 | Thierry Maris Tetrabutylammonium Bromide Personal communication to COD, 2019 |
| 3500082 | CIF HKL | C20 H44 Br N | C c c a :2 | 10.5034; 22.9748; 9.2342 90; 90; 90 | 2228.3 | Thierry Maris Tetrapentylammonium Bromide Personal communication to COD, 2019 |
| 3500083 | CIF HKL | C24 H52 I N | A e a 2 | 10.0773; 10.0124; 26.219 90; 90; 90 | 2645.4 | Thierry Maris Tetrahexylammonium Iodide Personal communication to COD, 2019 |
| 3500084 | CIF HKL | C28 H60 Br N | A e a 2 | 9.787; 9.7825; 31.3951 90; 90; 90 | 3005.8 | Thierry Maris Tetraheptylammonium bromide Personal communication to COD, 2019 |
| 3500085 | CIF HKL | C32 H68 Br N | P -4 b 2 | 9.7042; 9.7042; 18.6896 90; 90; 90 | 1760.03 | Thierry Maris Tetraoctylammonium bromide Personal communication to COD, 2019 |
| 3500086 | CIF HKL | C4 H12 Br N | P 4/n m m :2 | 7.659; 7.659; 5.4566 90; 90; 90 | 320.09 | Thierry Maris Tetramethylammonium bromide Personal communication to COD, 2019 |
| 3500087 | CIF HKL | C8 H20 Br N | R -3 c :H | 12.0127; 12.0127; 35.1627 90; 90; 120 | 4394.34 | Thierry Maris Tetraethylammonium Bromide Personal communication to COD, 2019 |
| 3500088 | CIF HKL | C21 H37 B O | P 21 21 21 | 8.6614; 9.6467; 23.5332 90; 90; 90 | 1966.29 | Thierry Maris methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate Personal communication to COD, 2020 |
| 3500089 | CIF HKL | C7 H7 I O | P c a 21 | 6.2275; 7.2083; 16.8213 90; 90; 90 | 755.1 | Thierry Maris 1-iodo-4-methoxybenzene Personal communication to COD, 2020 |
| 3500090 | CIF HKL | C9 H11 B O4 | P 1 21/c 1 | 8.3595; 21.821; 10.8558 90; 92.71; 90 | 1978.02 | Thierry Maris (4-(ethoxycarbonyl)phenyl)boronic acid Personal communication to COD, 2020 |
| 3500091 | CIF HKL | C11 H14 N2 O6 | P b c a | 16.9583; 6.7846; 20.6053 90; 90; 90 | 2370.75 | Thierry Maris benzoic acid 3,5-dicarboxylate ethylenediammonium Personal communication to COD, 2020 |
| 3500092 | CIF HKL | C17 H26 N4 O9 S | P 1 21/n 1 | 9.7597; 16.5287; 13.0405 90; 97.776; 90 | 2084.29 | Thierry Maris benzoic acid 3,5-dicarboxylate N-N'-bis(2-Ammonioethyl)oxamide dimethylsulfoxide' Personal communication to COD, 2020 |
| 3500093 | CIF HKL | C19 H34 Br N | P -1 | 11.5313; 13.1325; 14.2336 82.52; 67.38; 80.662 | 1957.8 | Thierry Maris Tributylbenzylammonium bromide Personal communication to COD, 2020 |
| 3500094 | CIF HKL | C10 H12 O4 | P 1 21/c 1 | 12.1064; 7.0963; 11.6561 90; 109.926; 90 | 941.43 | Thierry Maris 2,3,4-trimethoxybenzaldehyde Personal communication to COD, 2020 |
| 3500095 | CIF HKL | C24 H32 O6 | P 41 21 2 | 9.1629; 9.1629; 50.2545 90; 90; 90 | 4219.3 | Thierry Maris Desonide Personal communication to COD, 2020 |
| 3500096 | CIF HKL | C6 H6 B N O4 | P 1 21/c 1 | 8.1432; 7.6307; 12.1977 90; 104.147; 90 | 734.96 | Thierry Maris 3(nitrophenyl)boronic acid Personal communication to COD, 2020 |
| 3500097 | CIF HKL | C9 H10 O3 | P 1 21/c 1 | 11.6577; 13.1592; 11.534 90; 109.098; 90 | 1672 | Thierry Maris Ethyl p-hydroxybenzoate Personal communication to COD, 2020 |
| 3500098 | CIF HKL | C6 H8 O6 | P 1 21 1 | 6.5747; 7.4299; 6.7388 90; 93.33; 90 | 328.63 | Thierry Maris beta-D-Glucurono-1,4-lactone Personal communication to COD, 2020 |
| 3500099 | CIF | C72 H148 Br N | P -1 | 9.2166; 9.386; 40.8259 84.677; 86.411; 89.304 | 3509.5 | Thierry Maris tetraoctadecylammonium bromide Personal communication to COD, 2020 |
| 3500100 | CIF HKL | C8 H12 N4 O4 | P 21 21 21 | 5.6352; 7.1096; 24.7718 90; 90; 90 | 992.46 | Thierry Maris Personal communication to COD, 2020 |
| 3500101 | CIF HKL | C9 H12 O3 | P n a 21 | 12.9744; 5.1182; 12.7942 90; 90; 90 | 849.61 | Thierry Maris Personal communication to COD, 2020 |
| 3500102 | CIF HKL | C9 H11 Br O3 | C 1 2/c 1 | 30.333; 4.6431; 14.0351 90; 98.309; 90 | 1955.9 | Thierry Maris Personal communication to COD, 2020 |
| 3500103 | CIF HKL | C8 H9 Br O2 | P n m a | 11.9181; 13.3547; 5.1261 90; 90; 90 | 815.88 | Thierry Maris Personal communication to COD, 2020 |
| 3500104 | CIF HKL | C8 H9 Cl O2 | P n m a | 12.0723; 13.3794; 4.8987 90; 90; 90 | 791.24 | Thierry Maris Personal communication to COD, 2020 |
| 3500105 | CIF HKL | C8 H10 O3 | P b c a | 13.5504; 7.5443; 14.8005 90; 90; 90 | 1513.03 | Thierry Maris Personal communication to COD, 2020 |
| 3500106 | CIF HKL | C6 H7 Cl N2 O2 | P n m a | 13.214; 6.5266; 8.6159 90; 90; 90 | 743.06 | Thierry Maris Personal communication to COD, 2020 |
| 3500107 | CIF HKL | C11 H14 O4 | P 1 21/c 1 | 9.711; 7.2904; 14.8127 90; 94.2; 90 | 1045.88 | Thierry Maris Personal communication to COD, 2020 |
| 3500108 | CIF HKL | C16 H38 Cl N O | P 1 21/c 1 | 16.2478; 14.3171; 17.4705 90; 111.904; 90 | 3770.6 | Thierry Maris Personal communication to COD, 2020 |
| 3500109 | CIF HKL | C16 H36.14 Cl N O0.07 | P 1 21/n 1 | 8.87; 14.0927; 14.8515 90; 102.193; 90 | 1814.59 | Thierry Maris Personal communication to COD, 2020 |
| 3500110 | CIF HKL | C9 H10 O3 | P 1 21/c 1 | 11.6586; 13.1645; 11.5326 90; 109.128; 90 | 1672.29 | Thierry Maris Personal communication to COD, 2020 |
| 3500111 | CIF HKL | C5 H4 N2 O3 | P c c n | 12.5532; 7.4371; 11.9865 90; 90; 90 | 1119.05 | Thierry Maris Personal communication to COD, 2020 |
| 3500112 | CIF HKL | C8 H7 N | P n m a | 7.6434; 14.6714; 5.5496 90; 90; 90 | 622.33 | Thierry Maris Indole in Pnma at 100 K Personal communication to COD, 2020 |
| 3500113 | CIF HKL | C8 H6 S | P n m a | 7.7245; 14.8852; 5.7824 90; 90; 90 | 664.865 | Thierry Maris Thianaphtene in Pnma at 100 K Personal communication to COD, 2020 |
| 3500114 | CIF HKL | C7 H4 Cl N O3 | P 1 21/n 1 | 3.7993; 12.8169; 7.9561 90; 101.052; 90 | 380.24 | Thierry Maris Personal communication to COD, 2020 |
| 3500115 | CIF HKL | C3 H12 Cl4 N2 Pd | P 1 21/n 1 | 8.004; 7.291; 16.881 90; 97.378; 90 | 977 | Maris, Thierry; Zouari, Ridha; Chanh, N'Guyen Ba 1,3 propanediammonium tetrachloropalladate (II) Personal communication to COD, 2021 |
| 3500116 | CIF | C20 H48 Cl4 Co N2 | P 1 21/c 1 | 7.383; 10.31; 37.729 90; 95.559; 90 | 2858.4 | Thierry Maris bis(n-decylammonium) tetrachlorocobaltate(II) Personal communication to COD, 2021 |
| 3500117 | CIF HKL | C6 H5 N O4 S | P 1 21/c 1 | 4.6733; 5.8249; 27.492 90; 92.949; 90 | 747.4 | Thierry Maris 3-Thiopheneacetic acid, 2-nitro- Personal communication to COD, 2021 |
| 3500118 | CIF | Al2 Ca2 O10.5 | R -3 c :H | 5.7987; 5.7987; 64.7643 90; 90; 120 | 1885.94 | Joachim Angelkort; Natalie Froese; Marcel Mix Personal communication to COD, 2021 |
| 3500119 | CIF | C Al4 Li2 O15 | C 1 2/m 1 | 5.087; 8.82; 7.7762 90; 102.43; 90 | 340.719 | Joachim Angelkort; Natalie Froese; Marcel Mix Personal communication to COD, 2021 |
| 3500120 | CIF HKL | C12 H32 N2 O5 S | P 1 21/n 1 | 5.7306; 30.3712; 9.9232 90; 95.852; 90 | 1718.08 | Thierry Maris dodecane-1,12-diaminium sulfate monohydrate Personal communication to COD, 2022 |
| 3500121 | CIF HKL | C6 H5 Cl N4 | P 1 21/c 1 | 8.3768; 12.0691; 6.8173 90; 91.318; 90 | 689.05 | José Manuel Méndez-Arriaga; Miguel Quirós Personal communication to COD, 2022 |
| 3500122 | CIF HKL | C10 H10 Cd I2 N10 | P -1 | 8.5479; 9.685; 11.565 82.991; 79.282; 74.526 | 904 | Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD, 2022 |
| 3500123 | CIF HKL | C30 H44 La2 N24 O19 | P 1 21/n 1 | 20.6591; 11.7739; 29.897 90; 107.089; 90 | 6951 | Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD, 2022 |
| 3500124 | CIF HKL | C6 H16 Cl2 Cu N4 O14 | P n a 21 | 26.241; 12.644; 10.303 90; 90; 90 | 3418.4 | Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD, 2022 |
| 3500125 | CIF HKL | C12 H16 Cl2 Cu N8 O12 | P b c a | 13.338; 13.199; 23.572 90; 90; 90 | 4150 | Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD, 2022 |
| 3500126 | CIF HKL | C6 H8 N4 O2 | P 1 21/c 1 | 7.665; 14.324; 6.949 90; 92.975; 90 | 761.9 | José Manuel Méndez-Arriaga; Miguel Quirós 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate Personal communication to COD, 2022 |
| 3500127 | CIF | Co0.8 Fe2 O4 Zn0.2 | F d -3 m :1 | 8.3877; 8.3877; 8.3877 90; 90; 90 | 590.104 | Taju Ahmed Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4) Personal communication to COD, 2022 |
| 3500128 | CIF HKL | C3 H9 Al O9 | R -3 :H | 9.5544; 9.5544; 16.9655 90; 90; 120 | 1341.23 | Mohanty, Chetna; Maris, Thierry; Wuest, James D. Aluminium Formate Trihydrate Personal communication to COD, 2022 |
| 3500129 | CIF HKL | C12 H7 Br4 N | P 1 21 1 | 9.8662; 3.9711; 17.3372 90; 105.352; 90 | 655.03 | Lautmann, Michael; Maris, Thierry; Wuest, James D. 2,2',4,4'-tetrabromodiphenylamine Personal communication to COD, 2022 |
| 3500130 | CIF HKL | C41 H52 O12 | I 41/a :2 | 26.1308; 26.1308; 5.4539 90; 90; 90 | 3724.02 | Maris, Thierry; Laliberté, Dominic; Wuest, James D. tetrakis[(3,5-dimethoxybenzyloxy) methyl]methane Personal communication to COD, 2022 |
| 3500131 | CIF HKL | C12 H8 N2 O4 S | C 1 2/c 1 | 7.3431; 14.0371; 11.816 90; 103.573; 90 | 1183.9 | Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D. Bis(4-nitrophenyl) sulfide Personal communication to COD, 2022 |
| 3500132 | CIF HKL | C17 H22 Cl N O | P n a 21 | 10.7451; 14.031; 10.4824 90; 90; 90 | 1580.37 | Thierry Maris Diphenhydramine hydrochloride - Refinement using Spherical Atom-form-factors Personal communication to COD, 2022 |
| 3500133 | CIF HKL | C23 H27 Cl O7 | P 21 21 21 | 5.6107; 9.2303; 39.4699 90; 90; 90 | 2044.08 | Thierry Maris Empagliflozin Personal communication to COD, 2023 |
| 3500134 | CIF HKL | C6 H18 Cl2 N2 | P 1 21/c 1 | 4.556; 14.1107; 15.5164 90; 90.534; 90 | 997.48 | Thierry Maris Hexane-1,6-diammonium dichloride at 100 K Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2 Personal communication to COD, 2023 |
| 3500135 | CIF HKL | C13 H28 Cl3 N3 | P 1 21/c 1 | 11.71; 22.0828; 7.7088 90; 107.487; 90 | 1901.29 | Thierry Maris phenylmethanaminium hexane-1-6-diaminium trichloride Personal communication to COD, 2023 |
| 3500136 | CIF HKL | C13 H8 I2 O | C c c 2 | 7.4381; 28.138; 6.0551 90; 90; 90 | 1267.3 | Maris, Thierry; Arseneault, Mathieu; Wuest, James D. 4,4'-Diiodobenzophenone Personal communication to COD, 2023 |
| 3500137 | CIF | Cl3 In | C 1 2/m 1 | 6.4154; 11.0904; 6.2922 90; 109.511; 90 | 421.979 | Patrick Schmidt; Elaheh Bayat; Markus Stroebele; H.-Juergen Meyer Personal communication to COD, 2023 |
| 3500138 | CIF | C48 N48 O52 Zn16 | F m -3 m | 25.5193; 25.5193; 25.5193 90; 90; 90 | 16619.1 | amina Personal communication to COD, 2024 |
| 3500139 | CIF HKL | C20 H22 Br F N2 O | P 1 21/c 1 | 10.7719; 32.7564; 10.7808 90; 91.063; 90 | 3803.34 | Maris, Thierry Citalopram Hydrobromide Personal communication to COD, 2024 |
| 3500140 | CIF | H4 O7 S Ti | P 1 n 1 | 5.54286; 16.68093; 18.66742 90; 90.6389; 90 | 1725.88 | Armel Le Bail Personal communication to COD, 2025 |
| 3500141 | CIF | C8 H4 N2 O2 | P 1 21/c 1 | 7.3324; 3.7048; 12.0905 90; 98.447; 90 | 324.88 | Thierry Maris [1,3]Oxazolo[5,4-f][1,3]benzoxazole - Non Spherical Structure Refinement Personal communication to COD, 2025 |
| 3500142 | CIF HKL | H2 K O4 P | P 1 21/c 1 | 14.6427; 4.5086; 18.7214 90; 108.015; 90 | 1175.36 | Thierry Maris Potassium Dihydrogen Phosphate - Monoclinic Form at 150 K / Ambient Pressure Personal communication to COD, 2025 |
| 3500143 | CIF HKL | C27 H36 N8 O5 | P -1 | 6.4672; 12.4472; 18.144 73.91; 82.725; 87.889 | 1392.05 | Thierry Maris Ribociclib Succinate Personal communication to COD, 2025 |
| 3500144 | CIF HKL | C29 H37 N7 O5 S | P -1 | 11.3592; 11.591; 13.1152 69.843; 75.895; 67.235 | 1482.57 | Thierry Maris Osimertinib Mesylate Form B at 150 K Personal communication to COD, 2025 |
| 3500145 | CIF HKL | C29 H37 N7 O5 S | P -1 | 11.4283; 11.7251; 13.3148 69.061; 74.651; 66.451 | 1511.99 | Thierry Maris Osimertinib Mesylate Form B at 285 K Personal communication to COD, 2025 |
| 3500146 | CIF | Br Na | F m -3 m | 5.9134; 5.9134; 5.9134 90; 90; 90 | 206.78 | Yan-Cong Chen Personal communication to COD, 2025 |
| 5000049 | CIF | C3 H6 O | P b c m | 6.3925; 5.3424; 10.733 90; 90; 90 | 366.546 | J.C.Huffman Private Communication, 2001 |
| 9014000 | CIF | Cu H6 O14 Pb4 S2 | P -1 | 5.796; 7.9471; 7.9836 111.994; 97.765; 100.426 | 326.939 | Mereiter, K. Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland. Note: Crystal is from the Paar et al (1986) mineral description paper Private communication, 2009 |
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