Crystallography Open Database

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Result : There are 192 entries in the selection

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Searching journal of publication like 'unpublished'

COD ID: 1000006
CIF file	Formula: - C22 H25 Cl N2 O8 - Comments: Armel Le Bail Personal Communication to COD () Space group: P 21 21 21 Cell volume: 2183.3 Cell parameters: 10.93; 12.7162; 15.7085; 90; 90; 90;

COD ID: 1100193
CIF file	Formula: - C20 H26 N2 - Comments: K.Harms; M.Marsch Private Communication (2000) Space group: P 1 21/n 1 Cell volume: 892.122 Cell parameters: 6.3611; 16.313; 8.646; 90; 96.089; 90;

COD ID: 1100194
CIF file	Formula: - C23 H23 N O2 - Comments: K.Harms; M.Marsch Private Communication (2000) Space group: P 1 21/m 1 Cell volume: 847.734 Cell parameters: 8.3847; 6.8914; 14.8257; 90; 98.28; 90;

COD ID: 1100195
CIF file	Formula: - C24 H60 Cl4 Li2 Mo2 O17 - Comments: K.Harms; M.Marsch Private Communication (2000) Space group: P c a 21 Cell volume: 4316.5 Cell parameters: 20.449; 12.7631; 16.5388; 90; 90; 90;

COD ID: 1100196
CIF file	Formula: - C19 H16 O - Comments: K.Harms; M.Marsch Private Communication (2000) Space group: R -3 :H Cell volume: 6278.28 Cell parameters: 30.5918; 30.5918; 7.7464; 90; 90; 120;

COD ID: 1100197
CIF file	Formula: - C6 H18 Br N Sb2 - Comments: U.Muller; K.Dehnicke; R.Hillwig; K.Harms; J.Pebler; A.Pilz Private Communication (2000) Space group: P 1 21/n 1 Cell volume: 1318.71 Cell parameters: 7.163; 17.466; 10.565; 90; 93.9; 90;

COD ID: 1100232
CIF file	Formula: - C18 H16 Cd F10 N2 - Comments: Harms, K.; Boche, G.; Marsch, M. Private Communication (2001) Space group: C 1 2/c 1 Cell volume: 2034.37 Cell parameters: 18.11; 7.229; 17.624; 90; 118.15; 90;

COD ID: 1100233
CIF file	Formula: - C18 H21 N O2 - Comments: Harms, K.; Boche, G.; Marsch, M. Private Communication (2001) Space group: P 1 21/c 1 Cell volume: 1461.25 Cell parameters: 8.449; 9.895; 17.837; 90; 101.507; 90;

COD ID: 1100234
CIF file	Formula: - C16 H23 N O4 - Comments: Harms, K.; Boche, G.; Marsch, M. Private Communication (2001) Space group: C 1 2/c 1 Cell volume: 3354.7 Cell parameters: 29.6297; 8.8309; 12.8246; 90; 91.36; 90;

COD ID: 1100236
CIF file	Formula: - C44 H52 F6 Li2 O6 - Comments: Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K. Private Communication (2001) Space group: P -1 Cell volume: 1024.21 Cell parameters: 10.1124; 10.7593; 10.894; 114.874; 99.97; 98.896;

COD ID: 1100237
CIF file	Formula: - C14 H11 F3 O - Comments: Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K. Private Communication (2001) Space group: P -1 Cell volume: 1184.43 Cell parameters: 8.249; 11.771; 12.354; 92.23; 98.82; 90.19;

COD ID: 1100238
CIF file	Formula: - C24 H45 Li2 N5 O - Comments: Boche, G.; Marsch, M.; Harms, K. Private Communication (2001) Space group: P n m a Cell volume: 2779.38 Cell parameters: 16.254; 14.669; 11.657; 90; 90; 90;

COD ID: 1100246
CIF file	Formula: - C56 H72 Li2 N4 O8 S2 - Comments: K.Harms; M.Marsch; G.Boche Private Communication (2001) Space group: P -1 Cell volume: 1400.66 Cell parameters: 11.738; 12.401; 12.538; 115.51; 95.46; 115.22;

COD ID: 1100247
CIF file	Formula: - C14 H26 O2 - Comments: K.Harms Private Communication (2001) Space group: P -1 Cell volume: 708.959 Cell parameters: 6.9896; 10.791; 10.8567; 112.96; 102.224; 99.372;

COD ID: 1100248
CIF file	Formula: - C28 H38 O8 - Comments: K.Harms Private Communication (2001) Space group: P 1 21/n 1 Cell volume: 1363.84 Cell parameters: 7.8808; 15.3984; 11.8722; 90; 108.801; 90;

COD ID: 1100250
CIF file	Formula: - C28 H50 O8 - Comments: K.Harms Private Communication (2002) Space group: P 21 21 21 Cell volume: 2932.32 Cell parameters: 10.0153; 16.3832; 17.871; 90; 90; 90;

COD ID: 1101056
CIF file	Formula: - C13 H13 N O3 - Comments: Coles, Simon J.; Hursthouse, Michael B.; Whitby, Richard J.; Hunter, Rupert private communication () Space group: P 21 21 21 Cell volume: 1113.21 Cell parameters: 6.8078; 9.3184; 17.5481; 90; 90; 90;

COD ID: 1101063
CIF file	Formula: - Ca2 Fe2 O5 - Comments: Kruger, Hannes; Kahlenberg, Volker 'Unpublished' () Space group: P n m a Cell volume: 454.15 Cell parameters: 5.4473; 14.839; 5.6185; 90; 90; 90;

COD ID: 1101064
CIF file	Formula: - Ca2 Fe2 O5 - Comments: Kruger, Hannes; Kahlenberg, Volker 'Unpublished' () Space group: P n m a Cell volume: 457.95 Cell parameters: 5.4589; 14.907; 5.6277; 90; 90; 90;

COD ID: 1101065
CIF file	Formula: - Ca2 Fe2 O5 - Comments: Kruger, Hannes; Kahlenberg, Volker 'Unpublished' () Space group: P n m a Cell volume: 461.89 Cell parameters: 5.472; 14.975; 5.6368; 90; 90; 90;

COD ID: 1101066
CIF file	Formula: - Ca2 Fe2 O5 - Comments: Kruger, Hannes; Kahlenberg, Volker 'Unpublished' () Space group: P n m a Cell volume: 451.5 Cell parameters: 5.4421; 14.785; 5.6112; 90; 90; 90;

COD ID: 1101101

CIF file

Formula: - O5 P V -
Comments: 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 ()
Space group: P b a m
Cell volume: 753.07
Cell parameters: 17.397; 8.81986; 4.90794; 90; 90; 90;

COD ID: 1101113
CIF file	Formula: - Fe H4 N O8 S2 - Comments: Richard L. Harlow; John M. Novak Unpublished () Space group: R -3 :H Cell volume: 492.458 Cell parameters: 4.827522; 4.827522; 24.40002; 90; 90; 120;

COD ID: 1511747
CIF file	Formula: - B4 I5 La4 - Comments: Mattausch, H.J.; Simon, A. Lanthanum boride iodide Private Communication 1996 (1996) 1-1 Space group: C 1 2/m 1 Cell volume: 815.945 Cell parameters: 19.246; 4.342; 10.283; 90; 108.28; 90;

COD ID: 1512900
CIF file	Formula: - C36 H24 O13 Ti3 - Comments: 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) Space group: P 1 21/c 1 Cell volume: 5078 Cell parameters: 15.21; 16.146; 21.18; 90; 102.499; 90;

COD ID: 1512901
CIF file	Formula: - C68 H52 N4 O17 Zr4 - Comments: 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) Space group: P 1 21/c 1 Cell volume: 10086 Cell parameters: 23.432; 15.464; 28.175; 90; 98.929; 90;

COD ID: 1512912
CIF file	Formula: - C64 H130 O23 Zr5 - Comments: 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) Space group: P -1 Cell volume: 4636.4 Cell parameters: 14.316; 14.728; 25.401; 81.535; 84.447; 61.118;

COD ID: 1512913
CIF file	Formula: - C40 H86 O9 Zr2 - Comments: 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) Space group: P 1 21 1 Cell volume: 2492.9 Cell parameters: 10.8196; 19.1126; 12.074; 90; 93.189; 90;

COD ID: 1528778
CIF file	Formula: - O2 Ti - Comments: Ouhenia, S.; Belkhir, M.A.; Samah, M. Structure of beta - Ti O2 Private Communication 1 (2006) 1-1 Space group: C 1 2/m 1 Cell volume: 241.588 Cell parameters: 12.1904; 3.7485; 5.5296; 90; 107.039; 90;

COD ID: 1534625
CIF file	Formula: - B2 Cr2 F12 H24 N8 - Comments: Goebbels, D.; Meyer, G. Hexaamminechromium diamminetetrafluorochromate(III) bis(tetrafluoroborate) Private Communication 2001 (2001) 1-1 Space group: P 4/m b m Cell volume: 858.255 Cell parameters: 10.5322; 10.5322; 7.7371; 90; 90; 90;

COD ID: 1534659
CIF file	Formula: - Ce Cl O - Comments: Schnick, W. Cerium chloride oxide Private Communication 2004 (2004) 1-1 Space group: P 4/n m m :2 Cell volume: 114.461 Cell parameters: 4.0866; 4.0866; 6.8538; 90; 90; 90;

COD ID: 1537148
CIF file	Formula: - Ba Li2 O7 P2 - Comments: Kutoglu, A.; Allmann, R.; Nikolov, V.; Petrov, K. The crystal structure of Li2 Ba P2 O7 Private Communication 2003 (2003) 1-1 Space group: A 1 2/a 1 Cell volume: 1195.06 Cell parameters: 13.865; 12.163; 7.087; 90; 90.7; 90;

COD ID: 1541857
CIF file	Formula: - Cl4 H26 O14 Sc2 - Comments: 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 Space group: P n n m Cell volume: 966.802 Cell parameters: 15.678; 8.6611; 7.1199; 90; 90; 90;

COD ID: 3000008
CIF file	Formula: - C54 H74 N14 Ni O24 - Comments: Alfonso Fernández-Botello; Miguel Quirós; Juan M. Salas Personal Communication to COD () Space group: C 1 2/c 1 Cell volume: 6333.1 Cell parameters: 27.063; 16.349; 17.5384; 90; 125.301; 90;

COD ID: 3000244
CIF file	Formula: - C18 H18 Ag2 Fe N6 - Comments: Rodriguez Velamazan Personal communication to COD (2019) Space group: P 1 21/c 1 Cell volume: 2047.8 Cell parameters: 9.955; 14.29; 14.3979; 90; 91.09; 90;

COD ID: 3000277
CIF file HKL data	Formula: - C17 H14 Au Cl N O P - Comments: Daniel Kratzert Personal communication to COD (2023) Space group: P 1 21/n 1 Cell volume: 1668.93 Cell parameters: 8.4537; 10.9203; 18.0807; 90; 90.945; 90;

COD ID: 3000395
CIF file HKL data	Formula: - C10 H26 Cl4 N4 O2 Pt2 - Comments: Vinci, Doriana; Chateigner, Daniel Personal communication to COD (2022) Space group: C 1 2/c 1 Cell volume: 2069.65 Cell parameters: 19.3247; 8.8795; 12.7062; 90; 108.332; 90;

COD ID: 3000396
CIF file HKL data	Formula: - C5 H15 Cl3 N2 O2 Pt - Comments: Vinci, Doriana; Chateigner, Daniel Personal communication to COD (2022) Space group: P 1 21/c 1 Cell volume: 2574.55 Cell parameters: 17.4485; 13.007; 11.9676; 90; 108.578; 90;

COD ID: 3000397
CIF file HKL data	Formula: - C5 H12 Cl3 N2 Pt - Comments: Vinci, Doriana; Chateigner, Daniel Personal communication to COD (2022) Space group: C 1 2/c 1 Cell volume: 4626.1 Cell parameters: 37.154; 5.9294; 21.808; 90; 105.654; 90;

COD ID: 3000398
CIF file HKL data	Formula: - C14 H14 Cl2 N2 O2 Pt - Comments: Vinci, Doriana; Chateigner, Daniel Personal communication to COD (2022) Space group: P -1 Cell volume: 385.478 Cell parameters: 4.1881; 9.4591; 10.1852; 102.793; 91.304; 100.914;

COD ID: 3000405
CIF file	Formula: - Ge4 Mn4 Tb2 - Comments: Shuai Huang Personal communication to COD (2022) Space group: I 4/m m m Cell volume: 171.847 Cell parameters: 3.98329; 3.98329; 10.83074; 90; 90; 90;

COD ID: 3000415
CIF file	Formula: - C19 H20 O6 - Comments: Phansuang Udomputtimekakul Personal communication to COD (2022) Space group: P 21 21 21 Cell volume: 1654.88 Cell parameters: 6.4; 9.9684; 25.9394; 90; 90; 90;

COD ID: 3000419
CIF file	Formula: - Ag Cu O2 - Comments: 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) Space group: P 63/m m c Cell volume: 99.138 Cell parameters: 3.039; 3.039; 12.395; 90; 90; 120;

COD ID: 3000420
CIF file	Formula: - Ag Cu O2 - Comments: 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) Space group: R -3 m :H Cell volume: 148.696 Cell parameters: 3.039101; 3.039101; 18.59; 90; 90; 120;

COD ID: 3000425

CIF file

Formula: - O5.19 V2 -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.209
Cell parameters: 3.56288; 11.50615; 4.37149; 90; 90; 90;

COD ID: 3000426

CIF file

Formula: - O2.54 V -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.457
Cell parameters: 3.56442; 11.51144; 4.37362; 90; 90; 90;

COD ID: 3000427

CIF file

Formula: - O2.41 V0.88 -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.51
Cell parameters: 3.56462; 11.512; 4.37445; 90; 90; 90;

COD ID: 3000428

CIF file

Formula: - O2.54 V -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.423
Cell parameters: 3.5641; 11.51208; 4.37296; 90; 90; 90;

COD ID: 3000429

CIF file

Formula: - O10.04 V4.01 -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.349
Cell parameters: 3.56414; 11.51106; 4.37148; 90; 90; 90;

COD ID: 3000430

CIF file

Formula: - O2.44 V0.96 -
Comments: 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)
Space group: P m m n :2
Cell volume: 179.431
Cell parameters: 3.56457; 11.51194; 4.37263; 90; 90; 90;

COD ID: 3000434
CIF file	Formula: - Cr0.5 Fe0.5 Gd O3 - Comments: 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) Space group: P b n m Cell volume: 226.726 Cell parameters: 5.3318; 5.56744; 7.63787; 90; 90; 90;

COD ID: 3000435
CIF file	Formula: - Cr0.5 Er Fe0.5 O3 - Comments: 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) Space group: P b n m Cell volume: 219.41 Cell parameters: 5.2411; 5.5451; 7.5496; 90; 90; 90;

COD ID: 3500000
CIF file	Formula: - H10 In N3 O14 - Comments: Daniel C. M. Whynot; Yaoting Zhang; Arthur D. Hendsbee; Cory C. Pye; Jason D. Masuda Personal communication to COD (2011) Space group: P 1 21/c 1 Cell volume: 1066.99 Cell parameters: 10.3396; 9.1777; 11.246; 90; 91.063; 90;

COD ID: 3500001
CIF file HKL data	Formula: - C18 H38 Fe N8 O18 - Comments: Miguel Quirós; Juan M. Salas Personal communication to COD (2011) Space group: P -1 Cell volume: 755.39 Cell parameters: 8.172; 9.1441; 11.945; 105.26; 95.1; 115.58;

COD ID: 3500002
CIF file	Formula: - C10 H18 Mg N8 O8 - Comments: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD (2011) Space group: P 1 21/c 1 Cell volume: 833.7 Cell parameters: 11.8698; 5.6782; 12.9832; 90; 107.681; 90;

COD ID: 3500003
CIF file HKL data	Formula: - C5 H5 N3 O2 - Comments: Martin Lutz Personal communication to COD (2011) Space group: P 1 21/c 1 Cell volume: 556.5 Cell parameters: 3.681; 14.1272; 10.8138; 90; 98.267; 90;

COD ID: 3500004
CIF file	Formula: - C12 H12 Co N10 O2 S2 - Comments: Abderrahman Rahmani; M. Angustias Romero; Miguel Quirós; Juan M. Salas; René Faure Personal communication to COD (2011) Space group: P 1 21/c 1 Cell volume: 899.1 Cell parameters: 9.023; 12.463; 14.771; 90; 147.229; 90;

COD ID: 3500005
CIF file HKL data	Formula: - C22 H25 N14 O9.75 Pd Pt - Comments: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD (2011) Space group: C 1 2/m 1 Cell volume: 4055.7 Cell parameters: 26.13; 16.618; 9.5517; 90; 102.083; 90;

COD ID: 3500006
CIF file	Formula: - C30 H54 N14 Ni O3 S - Comments: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD (2011) Space group: P n a 21 Cell volume: 3762 Cell parameters: 15.37; 18.304; 13.372; 90; 90; 90;

COD ID: 3500007
CIF file	Formula: - C30 H54 N14 Ni O3 S - Comments: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas Personal communication to COD (2011) Space group: P n a 21 Cell volume: 3718.9 Cell parameters: 15.349; 18.253; 13.274; 90; 90; 90;

COD ID: 3500008
CIF file HKL data	Formula: - C10 H18 Co N8 O8 - Comments: Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure Personal communication to COD (2011) Space group: P 1 21 1 Cell volume: 881.5 Cell parameters: 7.342; 10.922; 11.245; 90; 102.17; 90;

COD ID: 3500009
CIF file	Formula: - C6 F10 - Comments: Armel Le Bail Data reduction to \|Fhkl\| Personal communication to COD (2012) Space group: P 1 21/n 1 Cell volume: 766.1 Cell parameters: 11.915; 7.247; 9.663; 90; 113.34; 90;

COD ID: 3500010
CIF file HKL data	Formula: - C12 H25 Cl4 N8 O8.5 Ru - Comments: 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) Space group: P 1 21/n 1 Cell volume: 2505.8 Cell parameters: 9.6031; 26.6153; 9.8157; 90; 92.812; 90;

COD ID: 3500011
CIF file	Formula: - C30 H40 Cd Cl2 F4 N12 O6 S2 - Comments: Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno A Cd(II) polymeric compound with fluconazol Personal communication to COD (2012) Space group: P 1 21/c 1 Cell volume: 2113 Cell parameters: 12.017; 17.129; 11.657; 90; 118.283; 90;

COD ID: 3500012
CIF file	Formula: - C30 H44 Cl2 Cu F4 N12 O8 S2 - Comments: Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno A Cu(II) polymeric compound with fluconazol Personal communication to COD (2012) Space group: P 1 21/c 1 Cell volume: 2180.9 Cell parameters: 15.258; 9.19; 19.901; 90; 128.6; 90;

COD ID: 3500013
CIF file HKL data	Formula: - C22 H24 Cl F6 N4 O2 P Ru S - Comments: Miguel Quirós [Ru(bpy)2Cl(DMSO)](PF6).H2O Personal communication to COD (2012) Space group: P 1 21/c 1 Cell volume: 3135.8 Cell parameters: 13.542; 17.9856; 15.072; 90; 121.326; 90;

COD ID: 3500014
CIF file	Formula: - Al4 Ca O7 - Comments: Efremov, V. A.; Gutnikov, S. I.; Kartashov, A. A.; Lazoryak, B.I. Average grossite crystal structure Personal communication to COD (2012) Space group: C 1 2/c 1 Cell volume: 596 Cell parameters: 12.886; 8.883; 5.4423; 90; 106.905; 90;

COD ID: 3500015
CIF file HKL data	Formula: - C12 H22 O11 - Comments: Luca Russo; Saulius Gražulis; Gintautas Bagdziunas Structure of Sucrose Personal communication to COD (2013) Space group: P 1 21 1 Cell volume: 722.8 Cell parameters: 7.789; 8.743; 10.883; 90; 102.76; 90;

COD ID: 3500016
CIF file	Formula: - C36 H25 N O3 - Comments: John P Rappai Acta Personal communication to COD (2014) Space group: P -1 Cell volume: 1365.5 Cell parameters: 10.99; 11.41; 13.062; 109.668; 106.72; 104.309;

COD ID: 3500017
CIF file	Formula: - C35 H23 N O3 - Comments: John P Rappai unknown Personal communication to COD (2014) Space group: P -1 Cell volume: 1365.5 Cell parameters: 10.99; 11.41; 13.062; 109.668; 106.72; 104.309;

COD ID: 3500018
CIF file HKL data	Formula: - C7 H4 Br N - Comments: Thierry Maris 3-bromobenzonitrile Personal communication to COD (2014) Space group: P 1 21/n 1 Cell volume: 664.42 Cell parameters: 7.5336; 3.9605; 22.3029; 90; 93.1813; 90;

COD ID: 3500019
CIF file HKL data	Formula: - C10 H16 Cl N - Comments: Thierry Maris N,N,N-trimethyl-1-phenylmethanaminium chloride Personal communication to COD (2019) Space group: P 1 21/n 1 Cell volume: 2120.36 Cell parameters: 17.8999; 6.6415; 18.0718; 90; 99.2688; 90;

COD ID: 3500020
CIF file HKL data	Formula: - C6 H4 Cl2 O2 S - Comments: Thierry Maris 4-Chlorobenzenesulfonyl chloride Personal communication to COD (2019) Space group: P 1 21/n 1 Cell volume: 781.02 Cell parameters: 6.2577; 7.7878; 16.1579; 90; 97.32; 90;

COD ID: 3500021
CIF file HKL data	Formula: - C11 H7 N - Comments: Thierry Maris 1-naphtonitrile Personal communication to COD (2014) Space group: P 1 21 1 Cell volume: 387.44 Cell parameters: 3.9122; 13.604; 7.4016; 90; 100.411; 90;

COD ID: 3500022
CIF file HKL data	Formula: - F9 Fe H2 O Pb3 - Comments: Armel Le Bail Crystal structure of Pb3FeF9.H2O Personal communication to COD (2015) Space group: P -1 Cell volume: 431.2 Cell parameters: 5.754; 5.939; 12.786; 98.28; 94.04; 90.83;

COD ID: 3500023
CIF file HKL data	Formula: - Cd3 H16 O20 S3 - Comments: Marilyn Olmstead Cadmium Sulfate 8/3 hydrate Personal communication to COD (2015) Space group: C 1 2/c 1 Cell volume: 1642.2 Cell parameters: 14.7968; 11.8592; 9.4389; 90; 97.488; 90;

COD ID: 3500024
CIF file HKL data	Formula: - C15 H13 N O4 - Comments: Thierry Maris 4-Acetamidophenyl 2-hydroxybenzoate Personal communication to COD (2015) Space group: C 1 c 1 Cell volume: 1288.81 Cell parameters: 5.7567; 25.8548; 8.7938; 90; 100.04; 90;

COD ID: 3500025
CIF file	Formula: - C10 H8 - Comments: Tobias Stürzer; Saulius Gražulis A structure of Azulene Personal communication to COD (2015) Space group: P 1 21/c 1 Cell volume: 346.1 Cell parameters: 7.7082; 5.9107; 7.7227; 90; 100.378; 90;

COD ID: 3500026
CIF file	Formula: - C4 H9 N O6 - Comments: Tobias Stürzer; Saulius Gražulis private communication Personal communication to COD (2015) Space group: P 21 21 21 Cell volume: 655.55 Cell parameters: 7.6385; 7.773; 11.041; 90; 90; 90;

COD ID: 3500027
CIF file HKL data	Formula: - Co H9 N6 O6 - Comments: Miguel Quirós Redetermination of mer-[Co(NH3)3(NO2)3] Personal communication to COD (2016) Space group: P 21 21 21 Cell volume: 796.75 Cell parameters: 6.8358; 10.0116; 11.6421; 90; 90; 90;

COD ID: 3500028
CIF file HKL data	Formula: - C11 H8 O - Comments: Thierry Maris 2-Naphthalenecarboxaldehyde Personal communication to COD (2016) Space group: P 1 21/c 1 Cell volume: 793.85 Cell parameters: 6.3287; 7.4523; 16.8507; 90; 92.703; 90;

COD ID: 3500029
CIF file HKL data	Formula: - C10 H7 Cl O2 S - Comments: Thierry Maris 2-Naphthylsulfonyl chloride Personal communication to COD (2016) Space group: P -1 Cell volume: 472.58 Cell parameters: 5.0373; 8.7819; 11.2288; 73.632; 85.635; 82.993;

COD ID: 3500030
CIF file HKL data	Formula: - C13 H22 Cl N - Comments: Thierry Maris Benzyltriethylammonium chloride Personal communication to COD (2016) Space group: P 21 21 21 Cell volume: 1291.7 Cell parameters: 7.9943; 12.4491; 12.9791; 90; 90; 90;

COD ID: 3500031
CIF file HKL data	Formula: - C6 H5 Br2 N - Comments: Thierry Maris 2,6-Dibromoaniline Personal communication to COD (2016) Space group: P 21 21 21 Cell volume: 717.62 Cell parameters: 4.3237; 10.1666; 16.3253; 90; 90; 90;

COD ID: 3500032
CIF file HKL data	Formula: - C7 H5 Cl N2 O4 - Comments: Thierry Maris 3,5-Dinitrobenzyl chloride Personal communication to COD (2019) Space group: P 1 21/c 1 Cell volume: 839.57 Cell parameters: 8.5171; 8.4949; 12.0795; 90; 106.13; 90;

COD ID: 3500033
CIF file HKL data	Formula: - C8 H4 N2 O2 - Comments: Thierry Maris 1,4-Diisocyanatobenzene Personal communication to COD (2019) Space group: P -1 Cell volume: 173.701 Cell parameters: 3.6601; 6.0299; 8.3765; 103.24; 102.529; 95.29;

COD ID: 3500034
CIF file HKL data	Formula: - C9 H7 N O2 - Comments: Thierry Maris Personal communication to COD (2016) Space group: P 1 21/c 1 Cell volume: 791.85 Cell parameters: 7.1996; 17.0679; 7.1221; 90; 115.205; 90;

COD ID: 3500035
CIF file HKL data	Formula: - C17 H22 Cl2 Cu N4 O9 - Comments: Juergen Lange Personal communication to COD (2016) Space group: P 1 21/c 1 Cell volume: 2292.3 Cell parameters: 8.812; 11.308; 23.127; 90; 95.91; 90;

COD ID: 3500036
CIF file HKL data	Formula: - C19 H20 Cu N2 O2 - Comments: Juergen Lange Personal communication to COD (2016) Space group: P 1 21/n 1 Cell volume: 1754.6 Cell parameters: 9.746; 17.215; 11.36; 90; 112.99; 90;

COD ID: 3500037
CIF file HKL data	Formula: - C4 H5 Na O6 - Comments: Armel Le Bail Personal communication to COD (2016) Space group: P 1 21 1 Cell volume: 303.5 Cell parameters: 5.2467; 7.783; 7.582; 90; 101.39; 90;

COD ID: 3500038
CIF file HKL data	Formula: - C4 H4 Ca O6 - Comments: Armel Le Bail Personal communication to COD (2016) Space group: C 2 2 21 Cell volume: 546.9 Cell parameters: 7.618; 9.945; 7.219; 90; 90; 90;

COD ID: 3500039
CIF file HKL data	Formula: - C4 H5 Ca O6 - Comments: Armel Le Bail Calcium tartrate anhydrous form I Personal communication to COD (2016) Space group: P 21 21 21 Cell volume: 643.377 Cell parameters: 6.86394; 7.76619; 12.06935; 90; 90; 90;

COD ID: 3500040
CIF file HKL data	Formula: - C12 H12 Br6 - Comments: Thierry Maris hexa(bromomethyl)benzene Personal communication to COD (2019) Space group: R -3 :H Cell volume: 1241.29 Cell parameters: 16.3767; 16.3767; 5.3443; 90; 90; 120;

COD ID: 3500041
CIF file HKL data	Formula: - C7 H6 Br N O2 - Comments: Thierry Maris 2-Naphthylsulfonyl chloride Personal communication to COD (2016) Space group: P 1 21/c 1 Cell volume: 757.12 Cell parameters: 12.1448; 4.4764; 15.0812; 90; 112.566; 90;

COD ID: 3500042
CIF file HKL data	Formula: - C48 H50 N16 O11 Zn - Comments: Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M. Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate Personal communication to COD (2016) Space group: P -1 Cell volume: 2426.6 Cell parameters: 13.8436; 13.9166; 15.0218; 105.968; 99.884; 113.157;

COD ID: 3500043
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: C 1 2/c 1 Cell volume: 521.662 Cell parameters: 6.56646; 11.4444; 6.94202; 90; 90.5668; 90;

COD ID: 3500044
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: F m -3 m Cell volume: 767.672 Cell parameters: 9.15641; 9.15641; 9.15641; 90; 90; 90;

COD ID: 3500045
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: P 4/n m m :2 Cell volume: 373.136 Cell parameters: 6.33605; 6.33605; 9.29458; 90; 90; 90;

COD ID: 3500046
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: C m c m Cell volume: 2575.9 Cell parameters: 6.37122; 20.5603; 19.6642; 90; 90; 90;

COD ID: 3500047
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: C m c m Cell volume: 2660.53 Cell parameters: 6.4084; 20.76974; 19.9888; 90; 90; 90;

COD ID: 3500048
CIF file	Formula: - F6 K2 Zr - Comments: Lubomir Smrcok; Armel Le Bail; Miroslav Boca Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT Personal communication to COD (2016) Space group: P n m a Cell volume: 1479.29 Cell parameters: 10.30844; 6.02909; 23.80175; 90; 90; 90;

COD ID: 3500049
CIF file	Formula: - Ba F7 Fe Mn - Comments: 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) Space group: C 1 2/c 1 Cell volume: 1088.29 Cell parameters: 13.7972; 5.3432; 14.7638; 90; 90.831; 90;

COD ID: 3500050
CIF file	Formula: - Ba Cu F7 Ga - Comments: Armel Le Bail BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7 structure type Personal communication to COD (2016) Space group: C 1 2/c 1 Cell volume: 518.59 Cell parameters: 10.6199; 9.8809; 5.6263; 90; 118.551; 90;

COD ID: 3500051
CIF file	Formula: - Ba F7 Ga Zn - Comments: Armel Le Bail BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7 structure type Personal communication to COD (2016) Space group: P 1 21/c 1 Cell volume: 524.29 Cell parameters: 5.4045; 10.7701; 9.0421; 90; 95.021; 90;

COD ID: 3500052
CIF file	Formula: - F10 Ga2 H2 O Sr2 - Comments: Armel Le Bail Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O Personal communication to COD (2016) Space group: C m c e Cell volume: 1636.39 Cell parameters: 7.79236; 19.6501; 10.6869; 90; 90; 90;

COD ID: 3500053
CIF file	Formula: - Cr2 F10 H2 O Sr2 - Comments: Armel Le Bail Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O Personal communication to COD (2016) Space group: C m c e Cell volume: 1649.91 Cell parameters: 7.773; 19.7953; 10.7228; 90; 90; 90;

COD ID: 3500054
CIF file	Formula: - Li3 Mg2 Nb O6 - Comments: 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) Space group: F d d d :2 Cell volume: 892.69 Cell parameters: 8.55706; 5.8935; 17.7013; 90; 90; 90;

COD ID: 3500055
CIF file	Formula: - Li3 Mg2 Nb O6 - Comments: 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) Space group: F d d d :2 Cell volume: 896.37 Cell parameters: 8.55816; 5.90289; 17.7437; 90; 90; 90;

COD ID: 3500056
CIF file	Formula: - H12 Ni12 O38 P8 - Comments: 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) Space group: P 63 m c Cell volume: 664.75 Cell parameters: 12.4544; 12.4544; 4.94856; 90; 90; 120;

COD ID: 3500057
CIF file	Formula: - Al2 As2 Cs2 O9 - Comments: Lubomir Smrcok; Yvon Laligant; Armel Le Bail Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998 Personal communication to COD (2016) Space group: P -1 Cell volume: 264.92 Cell parameters: 7.2333; 8.2043; 5.0263; 107.246; 108.268; 95.195;

COD ID: 3500058
CIF file	Formula: - Cr F13 Pb5 - Comments: Armel Le Bail Approaching the crystal structure of Pb5CrF13 (a big mess indeed : systematic twinning) Personal communication to COD (2016) Space group: P 1 21/m 1 Cell volume: 598.42 Cell parameters: 8.2137; 6.0253; 12.282; 90; 100.1; 90;

COD ID: 3500059
CIF file HKL data	Formula: - O4 Pd S - Comments: 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) Space group: I 1 2/m 1 Cell volume: 151.43 Cell parameters: 4.9466; 4.9481; 6.1943; 90; 92.8096; 90;

COD ID: 3500060
CIF file	Formula: - As2 H8 Na O14 V2 - Comments: 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) Space group: P -1 Cell volume: 274.66 Cell parameters: 6.428; 6.4306; 6.9534; 91.823; 107.035; 90.076;

COD ID: 3500061
CIF file	Formula: - F5 Ga Pb - Comments: Armel Le Bail Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5 structure type, I4/m Personal communication to COD (2016) Space group: I 4/m Cell volume: 1534.62 Cell parameters: 14.4782; 14.4782; 7.321; 90; 90; 90;

COD ID: 3500062
CIF file	Formula: - C10 H16 N6 S - Comments: Armel Le Bail Rietveld refinement of the crystal structure of cimetidine from synchrotron data Personal communication to COD (2016) Space group: P 1 21/n 1 Cell volume: 1280.32 Cell parameters: 10.69885; 18.81823; 6.82475; 90; 111.285; 90;

COD ID: 3500063
CIF file	Formula: - C6 H13 Mn O8 - Comments: 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) Space group: P 1 21/m 1 Cell volume: 565.95 Cell parameters: 7.9489; 6.7664; 10.9689; 90; 106.406; 90;

COD ID: 3500064
CIF file	Formula: - C2 Na2 O4 - Comments: Armel Le Bail Rietveld refinement of the structure of Na2C2O4 Personal communication to COD (2017) Space group: P 1 21/c 1 Cell volume: 190.772 Cell parameters: 3.48379; 5.2591; 10.42762; 90; 93.0959; 90;

COD ID: 3500065
CIF file	Formula: - Cr O8 Pb5 - Comments: Armel Le Bail Rietveld refinement of the crystal structure of Pb5CrO8 from neutron powder diffraction data Personal communication to COD (2017) Space group: P 1 21/c 1 Cell volume: 2017.11 Cell parameters: 14.8349; 11.71072; 11.61249; 90; 90.9883; 90;

COD ID: 3500066
CIF file HKL data	Formula: - C18 H11 Br O - Comments: Thierry Maris Personal communication to COD (2017) Space group: P 1 21/n 1 Cell volume: 1273.33 Cell parameters: 4.4651; 13.7593; 20.7282; 90; 90.857; 90;

COD ID: 3500067
CIF file HKL data	Formula: - Al Cl3 H12 O6 - Comments: Maris, Thierry Personal communication to COD (2017) Space group: R -3 c Cell volume: 1437.55 Cell parameters: 11.8359; 11.8359; 11.8492; 90; 90; 120;

COD ID: 3500068
CIF file HKL data	Formula: - C8 H10 O2 - Comments: Thierry Maris Personal communication to COD (2017) Space group: C 1 2/c 1 Cell volume: 1387.06 Cell parameters: 15.0049; 7.5241; 13.8287; 90; 117.323; 90;

COD ID: 3500069
CIF file HKL data	Formula: - C12 H32 Cl2 N2 O - Comments: Thierry Maris Personal communication to COD (2017) Space group: P 1 2/c 1 Cell volume: 821.13 Cell parameters: 15.1054; 5.0745; 10.7172; 90; 91.721; 90;

COD ID: 3500070
CIF file HKL data	Formula: - C5 H4 Br N O - Comments: Thierry Maris Personal communication to COD (2017) Space group: C 1 2/c 1 Cell volume: 1175.44 Cell parameters: 13.1602; 9.0351; 11.5554; 90; 121.185; 90;

COD ID: 3500071
CIF file HKL data	Formula: - C7 H3 N3 - Comments: Thierry Maris Personal communication to COD (2017) Space group: I 1 2/a 1 Cell volume: 617.79 Cell parameters: 7.4485; 6.1845; 13.4791; 90; 95.757; 90;

COD ID: 3500072
CIF file HKL data	Formula: - C18 H12 B3 F3 O3 - Comments: Thierry Maris 2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane Personal communication to COD (2019) Space group: P 1 21/m 1 Cell volume: 825.59 Cell parameters: 3.8295; 20.8392; 10.4262; 90; 97.142; 90;

COD ID: 3500073
CIF file	Formula: - H46 Mn2 Mo12 O63 Si - Comments: Olmstead, Marilyn Personal communication to COD (2017) Space group: P -1 Cell volume: 2571 Cell parameters: 13.379; 13.929; 15.311; 80.61; 71.99; 71.82;

COD ID: 3500074
CIF file HKL data	Formula: - C12 H26 N8 O10 Pt - Comments: Jorge A. R. Navarro; Miguel Quirós trans-diamminediaquaplatinum(II) nitrate ‒ 2-oxo-1H-pyrimidine 1:2 Personal communication to COD (2018) Space group: P -1 Cell volume: 547 Cell parameters: 7.389; 7.442; 10.975; 71.73; 78.2; 74.3;

COD ID: 3500075
CIF file HKL data	Formula: - C7 H9 N3 O3 - Comments: Miguel N. Moreno-Carretero Personal communication to COD (2018) Space group: P 1 21/n 1 Cell volume: 782.69 Cell parameters: 8.9021; 9.6475; 9.567; 90; 107.713; 90;

COD ID: 3500076
CIF file	Formula: - C6 H14 N4 - Comments: Maldonado, Ana L.; Flores-Alamo, Marcos ? Personal communication to COD (2018) Space group: C 1 2/m 1 Cell volume: 367.78 Cell parameters: 5.2771; 15.911; 4.6211; 90; 108.58; 90;

COD ID: 3500077
CIF file	Formula: - Al H4 O6 P - Comments: Ismael Jimenez Calvo Personal communication to COD (2019) Space group: P 1 21/n 1 Cell volume: 858.399 Cell parameters: 9.627; 9.587; 9.569; 90; 103.6; 90;

COD ID: 3500079
CIF file	Formula: - C40 H84 Br N - Comments: Thierry Maris Tetradecylammonium Bromide Personal communication to COD (2019) Space group: C 1 2/c 1 Cell volume: 8363.1 Cell parameters: 13.5933; 13.7213; 44.838; 90; 90.119; 90;

COD ID: 3500080
CIF file HKL data	Formula: - C12 H28 Br N - Comments: Thierry Maris Tetrapropylammonium Bromide Personal communication to COD (2019) Space group: I -4 Cell volume: 722.93 Cell parameters: 8.2048; 8.2048; 10.7389; 90; 90; 90;

COD ID: 3500081
CIF file HKL data	Formula: - C16 H36 Br N - Comments: Thierry Maris Tetrabutylammonium Bromide Personal communication to COD (2019) Space group: C 1 2/c 1 Cell volume: 3645.01 Cell parameters: 13.9825; 13.8659; 20.0516; 90; 110.348; 90;

COD ID: 3500082
CIF file HKL data	Formula: - C20 H44 Br N - Comments: Thierry Maris Tetrapentylammonium Bromide Personal communication to COD (2019) Space group: C c c a :2 Cell volume: 2228.3 Cell parameters: 10.5034; 22.9748; 9.2342; 90; 90; 90;

COD ID: 3500083
CIF file HKL data	Formula: - C24 H52 I N - Comments: Thierry Maris Tetrahexylammonium Iodide Personal communication to COD (2019) Space group: A e a 2 Cell volume: 2645.4 Cell parameters: 10.0773; 10.0124; 26.219; 90; 90; 90;

COD ID: 3500084
CIF file HKL data	Formula: - C28 H60 Br N - Comments: Thierry Maris Tetraheptylammonium bromide Personal communication to COD (2019) Space group: A e a 2 Cell volume: 3005.8 Cell parameters: 9.787; 9.7825; 31.3951; 90; 90; 90;

COD ID: 3500085
CIF file HKL data	Formula: - C32 H68 Br N - Comments: Thierry Maris Tetraoctylammonium bromide Personal communication to COD (2019) Space group: P -4 b 2 Cell volume: 1760.03 Cell parameters: 9.7042; 9.7042; 18.6896; 90; 90; 90;

COD ID: 3500086
CIF file HKL data	Formula: - C4 H12 Br N - Comments: Thierry Maris Tetramethylammonium bromide Personal communication to COD (2019) Space group: P 4/n m m :2 Cell volume: 320.09 Cell parameters: 7.659; 7.659; 5.4566; 90; 90; 90;

COD ID: 3500087
CIF file HKL data	Formula: - C8 H20 Br N - Comments: Thierry Maris Tetraethylammonium Bromide Personal communication to COD (2019) Space group: R -3 c :H Cell volume: 4394.34 Cell parameters: 12.0127; 12.0127; 35.1627; 90; 90; 120;

COD ID: 3500088
CIF file HKL data	Formula: - C21 H37 B O - Comments: Thierry Maris methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate Personal communication to COD (2020) Space group: P 21 21 21 Cell volume: 1966.29 Cell parameters: 8.6614; 9.6467; 23.5332; 90; 90; 90;

COD ID: 3500089
CIF file HKL data	Formula: - C7 H7 I O - Comments: Thierry Maris 1-iodo-4-methoxybenzene Personal communication to COD (2020) Space group: P c a 21 Cell volume: 755.1 Cell parameters: 6.2275; 7.2083; 16.8213; 90; 90; 90;

COD ID: 3500090
CIF file HKL data	Formula: - C9 H11 B O4 - Comments: Thierry Maris (4-(ethoxycarbonyl)phenyl)boronic acid Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 1978.02 Cell parameters: 8.3595; 21.821; 10.8558; 90; 92.71; 90;

COD ID: 3500091
CIF file HKL data	Formula: - C11 H14 N2 O6 - Comments: Thierry Maris benzoic acid 3,5-dicarboxylate ethylenediammonium Personal communication to COD (2020) Space group: P b c a Cell volume: 2370.75 Cell parameters: 16.9583; 6.7846; 20.6053; 90; 90; 90;

COD ID: 3500092
CIF file HKL data	Formula: - C17 H26 N4 O9 S - Comments: Thierry Maris benzoic acid 3,5-dicarboxylate N-N'-bis(2-Ammonioethyl)oxamide dimethylsulfoxide' Personal communication to COD (2020) Space group: P 1 21/n 1 Cell volume: 2084.29 Cell parameters: 9.7597; 16.5287; 13.0405; 90; 97.776; 90;

COD ID: 3500093
CIF file HKL data	Formula: - C19 H34 Br N - Comments: Thierry Maris Tributylbenzylammonium bromide Personal communication to COD (2020) Space group: P -1 Cell volume: 1957.8 Cell parameters: 11.5313; 13.1325; 14.2336; 82.52; 67.38; 80.662;

COD ID: 3500094
CIF file HKL data	Formula: - C10 H12 O4 - Comments: Thierry Maris 2,3,4-trimethoxybenzaldehyde Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 941.43 Cell parameters: 12.1064; 7.0963; 11.6561; 90; 109.926; 90;

COD ID: 3500095
CIF file HKL data	Formula: - C24 H32 O6 - Comments: Thierry Maris Desonide Personal communication to COD (2020) Space group: P 41 21 2 Cell volume: 4219.3 Cell parameters: 9.1629; 9.1629; 50.2545; 90; 90; 90;

COD ID: 3500096
CIF file HKL data	Formula: - C6 H6 B N O4 - Comments: Thierry Maris 3(nitrophenyl)boronic acid Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 734.96 Cell parameters: 8.1432; 7.6307; 12.1977; 90; 104.147; 90;

COD ID: 3500097
CIF file HKL data	Formula: - C9 H10 O3 - Comments: Thierry Maris Ethyl p-hydroxybenzoate Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 1672 Cell parameters: 11.6577; 13.1592; 11.534; 90; 109.098; 90;

COD ID: 3500098
CIF file HKL data	Formula: - C6 H8 O6 - Comments: Thierry Maris beta-D-Glucurono-1,4-lactone Personal communication to COD (2020) Space group: P 1 21 1 Cell volume: 328.63 Cell parameters: 6.5747; 7.4299; 6.7388; 90; 93.33; 90;

COD ID: 3500099
CIF file	Formula: - C72 H148 Br N - Comments: Thierry Maris tetraoctadecylammonium bromide Personal communication to COD (2020) Space group: P -1 Cell volume: 3509.5 Cell parameters: 9.2166; 9.386; 40.8259; 84.677; 86.411; 89.304;

COD ID: 3500100
CIF file HKL data	Formula: - C8 H12 N4 O4 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 21 21 21 Cell volume: 992.46 Cell parameters: 5.6352; 7.1096; 24.7718; 90; 90; 90;

COD ID: 3500101
CIF file HKL data	Formula: - C9 H12 O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P n a 21 Cell volume: 849.61 Cell parameters: 12.9744; 5.1182; 12.7942; 90; 90; 90;

COD ID: 3500102
CIF file HKL data	Formula: - C9 H11 Br O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: C 1 2/c 1 Cell volume: 1955.9 Cell parameters: 30.333; 4.6431; 14.0351; 90; 98.309; 90;

COD ID: 3500103
CIF file HKL data	Formula: - C8 H9 Br O2 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P n m a Cell volume: 815.88 Cell parameters: 11.9181; 13.3547; 5.1261; 90; 90; 90;

COD ID: 3500104
CIF file HKL data	Formula: - C8 H9 Cl O2 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P n m a Cell volume: 791.24 Cell parameters: 12.0723; 13.3794; 4.8987; 90; 90; 90;

COD ID: 3500105
CIF file HKL data	Formula: - C8 H10 O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P b c a Cell volume: 1513.03 Cell parameters: 13.5504; 7.5443; 14.8005; 90; 90; 90;

COD ID: 3500106
CIF file HKL data	Formula: - C6 H7 Cl N2 O2 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P n m a Cell volume: 743.06 Cell parameters: 13.214; 6.5266; 8.6159; 90; 90; 90;

COD ID: 3500107
CIF file HKL data	Formula: - C11 H14 O4 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 1045.88 Cell parameters: 9.711; 7.2904; 14.8127; 90; 94.2; 90;

COD ID: 3500108
CIF file HKL data	Formula: - C16 H38 Cl N O - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 3770.6 Cell parameters: 16.2478; 14.3171; 17.4705; 90; 111.904; 90;

COD ID: 3500109
CIF file HKL data	Formula: - C16 H36.14 Cl N O0.07 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 1 21/n 1 Cell volume: 1814.59 Cell parameters: 8.87; 14.0927; 14.8515; 90; 102.193; 90;

COD ID: 3500110
CIF file HKL data	Formula: - C9 H10 O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 1 21/c 1 Cell volume: 1672.29 Cell parameters: 11.6586; 13.1645; 11.5326; 90; 109.128; 90;

COD ID: 3500111
CIF file HKL data	Formula: - C5 H4 N2 O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P c c n Cell volume: 1119.05 Cell parameters: 12.5532; 7.4371; 11.9865; 90; 90; 90;

COD ID: 3500112
CIF file HKL data	Formula: - C8 H7 N - Comments: Thierry Maris Indole in Pnma at 100 K Personal communication to COD (2020) Space group: P n m a Cell volume: 622.33 Cell parameters: 7.6434; 14.6714; 5.5496; 90; 90; 90;

COD ID: 3500113
CIF file HKL data	Formula: - C8 H6 S - Comments: Thierry Maris Thianaphtene in Pnma at 100 K Personal communication to COD (2020) Space group: P n m a Cell volume: 664.865 Cell parameters: 7.7245; 14.8852; 5.7824; 90; 90; 90;

COD ID: 3500114
CIF file HKL data	Formula: - C7 H4 Cl N O3 - Comments: Thierry Maris Personal communication to COD (2020) Space group: P 1 21/n 1 Cell volume: 380.24 Cell parameters: 3.7993; 12.8169; 7.9561; 90; 101.052; 90;

COD ID: 3500115
CIF file HKL data	Formula: - C3 H12 Cl4 N2 Pd - Comments: Maris, Thierry; Zouari, Ridha; Chanh, N'Guyen Ba 1,3 propanediammonium tetrachloropalladate (II) Personal communication to COD (2021) Space group: P 1 21/n 1 Cell volume: 977 Cell parameters: 8.004; 7.291; 16.881; 90; 97.378; 90;

COD ID: 3500116
CIF file	Formula: - C20 H48 Cl4 Co N2 - Comments: Thierry Maris bis(n-decylammonium) tetrachlorocobaltate(II) Personal communication to COD (2021) Space group: P 1 21/c 1 Cell volume: 2858.4 Cell parameters: 7.383; 10.31; 37.729; 90; 95.559; 90;

COD ID: 3500117
CIF file HKL data	Formula: - C6 H5 N O4 S - Comments: Thierry Maris 3-Thiopheneacetic acid, 2-nitro- Personal communication to COD (2021) Space group: P 1 21/c 1 Cell volume: 747.4 Cell parameters: 4.6733; 5.8249; 27.492; 90; 92.949; 90;

COD ID: 3500118
CIF file	Formula: - Al2 Ca2 O10.5 - Comments: Joachim Angelkort; Natalie Froese; Marcel Mix Personal communication to COD (2021) Space group: R -3 c :H Cell volume: 1885.94 Cell parameters: 5.7987; 5.7987; 64.7643; 90; 90; 120;

COD ID: 3500119
CIF file	Formula: - C Al4 Li2 O15 - Comments: Joachim Angelkort; Natalie Froese; Marcel Mix Personal communication to COD (2021) Space group: C 1 2/m 1 Cell volume: 340.719 Cell parameters: 5.087; 8.82; 7.7762; 90; 102.43; 90;

COD ID: 3500120
CIF file HKL data	Formula: - C12 H32 N2 O5 S - Comments: Thierry Maris dodecane-1,12-diaminium sulfate monohydrate Personal communication to COD (2022) Space group: P 1 21/n 1 Cell volume: 1718.08 Cell parameters: 5.7306; 30.3712; 9.9232; 90; 95.852; 90;

COD ID: 3500121
CIF file HKL data	Formula: - C6 H5 Cl N4 - Comments: José Manuel Méndez-Arriaga; Miguel Quirós Personal communication to COD (2022) Space group: P 1 21/c 1 Cell volume: 689.05 Cell parameters: 8.3768; 12.0691; 6.8173; 90; 91.318; 90;

COD ID: 3500122
CIF file HKL data	Formula: - C10 H10 Cd I2 N10 - Comments: Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD (2022) Space group: P -1 Cell volume: 904 Cell parameters: 8.5479; 9.685; 11.565; 82.991; 79.282; 74.526;

COD ID: 3500123
CIF file HKL data	Formula: - C30 H44 La2 N24 O19 - Comments: Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD (2022) Space group: P 1 21/n 1 Cell volume: 6951 Cell parameters: 20.6591; 11.7739; 29.897; 90; 107.089; 90;

COD ID: 3500124
CIF file HKL data	Formula: - C6 H16 Cl2 Cu N4 O14 - Comments: Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD (2022) Space group: P n a 21 Cell volume: 3418.4 Cell parameters: 26.241; 12.644; 10.303; 90; 90; 90;

COD ID: 3500125
CIF file HKL data	Formula: - C12 H16 Cl2 Cu N8 O12 - Comments: Noelia Santamaría; Miguel Quirós; Juan M. Salas Personal communication to COD (2022) Space group: P b c a Cell volume: 4150 Cell parameters: 13.338; 13.199; 23.572; 90; 90; 90;

COD ID: 3500126
CIF file HKL data	Formula: - C6 H8 N4 O2 - Comments: José Manuel Méndez-Arriaga; Miguel Quirós 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate Personal communication to COD (2022) Space group: P 1 21/c 1 Cell volume: 761.9 Cell parameters: 7.665; 14.324; 6.949; 90; 92.975; 90;

COD ID: 3500127
CIF file	Formula: - Co0.8 Fe2 O4 Zn0.2 - Comments: 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) Space group: F d -3 m :1 Cell volume: 590.104 Cell parameters: 8.3877; 8.3877; 8.3877; 90; 90; 90;

COD ID: 3500128
CIF file HKL data	Formula: - C3 H9 Al O9 - Comments: Mohanty, Chetna; Maris, Thierry; Wuest, James D. Aluminium Formate Trihydrate Personal communication to COD (2022) Space group: R -3 :H Cell volume: 1341.23 Cell parameters: 9.5544; 9.5544; 16.9655; 90; 90; 120;

COD ID: 3500129
CIF file HKL data	Formula: - C12 H7 Br4 N - Comments: Lautmann, Michael; Maris, Thierry; Wuest, James D. 2,2',4,4'-tetrabromodiphenylamine Personal communication to COD (2022) Space group: P 1 21 1 Cell volume: 655.03 Cell parameters: 9.8662; 3.9711; 17.3372; 90; 105.352; 90;

COD ID: 3500130
CIF file HKL data	Formula: - C41 H52 O12 - Comments: Maris, Thierry; Laliberté, Dominic; Wuest, James D. tetrakis[(3,5-dimethoxybenzyloxy) methyl]methane Personal communication to COD (2022) Space group: I 41/a :2 Cell volume: 3724.02 Cell parameters: 26.1308; 26.1308; 5.4539; 90; 90; 90;

COD ID: 3500131
CIF file HKL data	Formula: - C12 H8 N2 O4 S - Comments: Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D. Bis(4-nitrophenyl) sulfide Personal communication to COD (2022) Space group: C 1 2/c 1 Cell volume: 1183.9 Cell parameters: 7.3431; 14.0371; 11.816; 90; 103.573; 90;

COD ID: 3500132
CIF file HKL data	Formula: - C17 H22 Cl N O - Comments: Thierry Maris Diphenhydramine hydrochloride - Refinement using Spherical Atom-form-factors Personal communication to COD (2022) Space group: P n a 21 Cell volume: 1580.37 Cell parameters: 10.7451; 14.031; 10.4824; 90; 90; 90;

COD ID: 3500133
CIF file HKL data	Formula: - C23 H27 Cl O7 - Comments: Thierry Maris Empagliflozin Personal communication to COD (2023) Space group: P 21 21 21 Cell volume: 2044.08 Cell parameters: 5.6107; 9.2303; 39.4699; 90; 90; 90;

COD ID: 3500134
CIF file HKL data	Formula: - C6 H18 Cl2 N2 - Comments: 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) Space group: P 1 21/c 1 Cell volume: 997.48 Cell parameters: 4.556; 14.1107; 15.5164; 90; 90.534; 90;

COD ID: 3500135
CIF file HKL data	Formula: - C13 H28 Cl3 N3 - Comments: Thierry Maris phenylmethanaminium hexane-1-6-diaminium trichloride Personal communication to COD (2023) Space group: P 1 21/c 1 Cell volume: 1901.29 Cell parameters: 11.71; 22.0828; 7.7088; 90; 107.487; 90;

COD ID: 3500136
CIF file HKL data	Formula: - C13 H8 I2 O - Comments: Maris, Thierry; Arseneault, Mathieu; Wuest, James D. 4,4'-Diiodobenzophenone Personal communication to COD (2023) Space group: C c c 2 Cell volume: 1267.3 Cell parameters: 7.4381; 28.138; 6.0551; 90; 90; 90;

COD ID: 3500137
CIF file	Formula: - Cl3 In - Comments: Patrick Schmidt; Elaheh Bayat; Markus Stroebele; H.-Juergen Meyer Personal communication to COD (2023) Space group: C 1 2/m 1 Cell volume: 421.979 Cell parameters: 6.4154; 11.0904; 6.2922; 90; 109.511; 90;

COD ID: 3500138
CIF file	Formula: - C48 N48 O52 Zn16 - Comments: amina Personal communication to COD (2024) Space group: F m -3 m Cell volume: 16619.1 Cell parameters: 25.5193; 25.5193; 25.5193; 90; 90; 90;

COD ID: 5000049
CIF file	Formula: - C3 H6 O - Comments: J.C.Huffman Private Communication (2001) Space group: P b c m Cell volume: 366.546 Cell parameters: 6.3925; 5.3424; 10.733; 90; 90; 90;

COD ID: 9014000
CIF file	Formula: - Cu H6 O14 Pb4 S2 - Comments: 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 0 (2009) 0 Space group: P -1 Cell volume: 326.939 Cell parameters: 5.796; 7.9471; 7.9836; 111.994; 97.765; 100.426;

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