Search results

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1431.94
Cell parameters: 10.4887; 6.9632; 19.8755; 90; 99.441; 90;

COD ID: 2022550

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1377.49
Cell parameters: 10.416; 6.8137; 19.69; 90; 99.691; 90;

COD ID: 2022551

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1352.4
Cell parameters: 10.3807; 6.743; 19.605; 90; 99.757; 90;

COD ID: 2022552

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1314.6
Cell parameters: 10.3374; 6.629; 19.466; 90; 99.78; 90;

COD ID: 2022553

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1296.74
Cell parameters: 10.3045; 6.5805; 19.408; 90; 99.823; 90;

COD ID: 2022554

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1275.73
Cell parameters: 10.276; 6.5173; 19.3323; 90; 99.826; 90;

COD ID: 2022555

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1252.5
Cell parameters: 10.2411; 6.4507; 19.247; 90; 99.913; 90;

COD ID: 2022556

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1238.1
Cell parameters: 10.2225; 6.4019; 19.203; 90; 99.864; 90;

COD ID: 2022557

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1215.5
Cell parameters: 10.1831; 6.3399; 19.111; 90; 99.868; 90;

COD ID: 2022558

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1215.1
Cell parameters: 10.1864; 6.3323; 19.118; 90; 99.822; 90;

COD ID: 2022559

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1176.85
Cell parameters: 10.1302; 6.2215; 18.955; 90; 99.899; 90;

COD ID: 2022560

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1153.29
Cell parameters: 10.0953; 6.1527; 18.8502; 90; 99.934; 90;

COD ID: 2022561

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1130.8
Cell parameters: 10.0607; 6.0918; 18.733; 90; 99.951; 90;

COD ID: 2022562

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1111
Cell parameters: 10.0326; 6.0553; 18.571; 90; 100.029; 90;

COD ID: 2022563

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1099.54
Cell parameters: 10.0002; 6.0842; 18.352; 90; 100.026; 90;

COD ID: 2022564

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1092.4
Cell parameters: 9.9832; 6.0752; 18.29; 90; 100.005; 90;

COD ID: 2022565

Formula: - C19 H14 N3 -
Comments: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon A first-order phase transition in Blatter's radical at high pressure Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1086.3
Cell parameters: 9.9663; 6.0642; 18.252; 90; 100.025; 90;

COD ID: 2108926

Formula: - C19 H18 N2 O5 S -
Comments: Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V. 1-Allyl-4-hydroxy-2,2-dioxo-N-(4-methoxyphenyl)-1H-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity Acta Crystallographica Section B 78(1) (2022)
Space group: P 1 21/c 1
Cell volume: 3571.6
Cell parameters: 9.5015; 11.992; 31.506; 90; 95.785; 90;

COD ID: 2108927

Formula: - C19 H18 N2 O5 S -
Comments: Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V. 1-Allyl-4-hydroxy-2,2-dioxo-N-(4-methoxyphenyl)-1H-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity Acta Crystallographica Section B 78(1) (2022)
Space group: P -1
Cell volume: 871.2
Cell parameters: 7.2868; 10.6462; 11.5637; 87.896; 76.578; 87.155;

COD ID: 2108928

Formula: - C10 H9 N17 O18 -
Comments: Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity Acta Crystallographica Section B 78(2) (2022)
Space group: P 1 21/c 1
Cell volume: 2299.22
Cell parameters: 11.7438; 15.8026; 12.5832; 90; 100.074; 90;

COD ID: 2108929
CIF file HKL data	Formula: - Cs N O3 - Comments: Fábry, Jan; Kučeráková, Monika; Dušek, Michal; Buixaderas, Elena; Hlinka, Jiří Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data Acta Crystallographica Section B 78(2) (2022) Space group: P m -3 m Cell volume: 92.5 Cell parameters: 4.5226; 4.5226; 4.5226; 90; 90; 90;

COD ID: 2108930

Formula: - C18 H16 N O3 P -
Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022)
Space group: P 1 21/n 1
Cell volume: 1576.17
Cell parameters: 9.8195; 9.8992; 16.2764; 90; 94.985; 90;

COD ID: 2108931
CIF file HKL data	Formula: - C18 H15 Br N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 822.39 Cell parameters: 8.4356; 9.2086; 11.2129; 79.719; 86.293; 73.677;

COD ID: 2108932
CIF file HKL data	Formula: - C18 H15 Cl N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 812.55 Cell parameters: 8.4547; 9.2155; 11.0953; 79.742; 86.939; 72.784;

COD ID: 2108933
CIF file HKL data	Formula: - C18 H15 I N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 853.67 Cell parameters: 8.4777; 9.2823; 11.4187; 79.545; 85.778; 75.12;

COD ID: 2108934
CIF file HKL data	Formula: - C18 H15 Br N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 874.05 Cell parameters: 10.0639; 10.2306; 10.5227; 107.907; 95.159; 118.01;

COD ID: 2108935
CIF file HKL data	Formula: - C18 H15 Cl N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/n 1 Cell volume: 1679.4 Cell parameters: 9.6702; 18.1551; 10.1914; 90; 110.184; 90;

COD ID: 2108936
CIF file HKL data	Formula: - C18 H15 F N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P c a 21 Cell volume: 3316.5 Cell parameters: 35.0174; 7.3265; 12.927; 90; 90; 90;

COD ID: 2108937
CIF file HKL data	Formula: - C18 H15 I N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 898.35 Cell parameters: 10.06; 10.4577; 10.6104; 109.098; 95.734; 116.967;

COD ID: 2108938
CIF file HKL data	Formula: - C18 H15 Br N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: C 1 2/c 1 Cell volume: 3479.16 Cell parameters: 24.8534; 7.2695; 19.7913; 90; 103.346; 90;

COD ID: 2108939
CIF file HKL data	Formula: - C18 H15 Cl N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 1723.39 Cell parameters: 10.3815; 9.3201; 17.813; 90; 90.725; 90;

COD ID: 2108940
CIF file HKL data	Formula: - C18 H15 F N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 1652.6 Cell parameters: 10.1285; 9.148; 17.8798; 86.225; 90.171; 91.354;

COD ID: 2108941
CIF file HKL data	Formula: - C18 H15 I N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: C 1 2/c 1 Cell volume: 3573.69 Cell parameters: 25.2005; 7.3428; 19.8275; 90; 103.083; 90;

COD ID: 2108942
CIF file HKL data	Formula: - C18 H14 F2 N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 1659.83 Cell parameters: 10.1665; 9.3374; 17.5495; 90; 94.912; 90;

COD ID: 2108943
CIF file HKL data	Formula: - C18 H14 F2 N O3 P - Comments: Hasija, Avantika; Som, Shubham; Chopra, Deepak Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 809.02 Cell parameters: 9.2189; 10.0245; 10.0445; 68.276; 84.831; 69.889;

COD ID: 2108944

Formula: - C20 H10 F2 N2 O2 -
Comments: Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U. Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions Acta Crystallographica Section B 78(2) (2022)
Space group: P 1 21/c 1
Cell volume: 718.16
Cell parameters: 14.2169; 3.76791; 13.7214; 90; 102.298; 90;

COD ID: 2108945

Formula: - C20 H10 Cl2 N2 O2 -
Comments: Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U. Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions Acta Crystallographica Section B 78(2) (2022)
Space group: P -1
Cell volume: 377.2
Cell parameters: 3.7718; 6.4792; 15.774; 93.744; 92.189; 100.918;

COD ID: 2108946

Formula: - C15 H12 -
Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022)
Space group: P 1 21/c 1
Cell volume: 1000.8
Cell parameters: 8.7976; 14.331; 7.986; 90; 96.276; 90;

COD ID: 2108947
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 1000.7 Cell parameters: 8.7885; 14.26; 8.0361; 90; 96.465; 90;

COD ID: 2108948
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 997 Cell parameters: 8.672; 14.14; 8.197; 90; 97.39; 90;

COD ID: 2108949
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 985 Cell parameters: 8.485; 13.72; 8.568; 90; 99.15; 90;

COD ID: 2108950
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 981.8 Cell parameters: 8.444; 13.728; 8.5839; 90; 99.365; 90;

COD ID: 2108951
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 980.7 Cell parameters: 8.782; 14.117; 7.9575; 90; 96.241; 90;

COD ID: 2108952
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 980 Cell parameters: 8.785; 14.1121; 7.9525; 90; 96.26; 90;

COD ID: 2108953
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 979.17 Cell parameters: 8.7518; 14.129; 7.9658; 90; 96.24; 90;

COD ID: 2108954
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 975 Cell parameters: 8.7; 14.11; 7.995; 90; 96.57; 90;

COD ID: 2108955
CIF file HKL data	Formula: - C15 H12 - Comments: Bakowicz, Julia; Turowska-Tyrk, Ilona The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene Acta Crystallographica Section B 78(2) (2022) Space group: P 1 21/c 1 Cell volume: 971 Cell parameters: 8.48; 13.582; 8.538; 90; 99.2; 90;

COD ID: 2108956
CIF file HKL data	Formula: - C32 H36 N2 O24 - Comments: Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis Acta Crystallographica Section B 78(2) (2022) Space group: P -1 Cell volume: 851.09 Cell parameters: 7.7242; 9.0042; 13.3769; 92.44; 96.223; 112.469;

COD ID: 2108957

Formula: - C36 H39 N3 -
Comments: Vilche, Anna; Bujaldón, Roger; Alcobé, Xavier; Velasco, Dolores; Puigjaner, Cristina Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first N,N',N''-trialkyldiindolocarbazole Acta Crystallographica Section B 78(2) (2022) 253-260
Space group: R -3 :H
Cell volume: 12987.1
Cell parameters: 52.879; 52.879; 5.36308; 90; 90; 120;

COD ID: 2108958

Formula: - C24 H14 N4 O2 S -
Comments: Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A. A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties Acta Crystallographica Section B 78(2) (2022) 261-269
Space group: P 1 21/n 1
Cell volume: 1808.28
Cell parameters: 20.6752; 3.7474; 25.1061; 90; 111.624; 90;

COD ID: 2108959

Formula: - C24 H14 N4 O2 S -
Comments: Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A. A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties Acta Crystallographica Section B 78(2) (2022) 261-269
Space group: P 1 21/n 1
Cell volume: 1858
Cell parameters: 20.7891; 3.8267; 25.145; 90; 111.747; 90;

COD ID: 2108960

Formula: - Al5 Dy0.75 Gd0.75 Ho0.75 O12 Tb0.75 -
Comments: Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals Acta Crystallographica Section B 78(3) (2022)
Space group: I a -3 d
Cell volume: 1766.81
Cell parameters: 12.08917; 12.08917; 12.08917; 90; 90; 90;

COD ID: 2108961

Formula: - Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -
Comments: Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals Acta Crystallographica Section B 78(3) (2022)
Space group: I a -3 d
Cell volume: 1750.39
Cell parameters: 12.0516; 12.0516; 12.0516; 90; 90; 90;

COD ID: 2108962

Formula: - Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75 -
Comments: Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals Acta Crystallographica Section B 78(3) (2022)
Space group: I a -3 d
Cell volume: 1758.55
Cell parameters: 12.0703; 12.0703; 12.0703; 90; 90; 90;

COD ID: 2108963
CIF file HKL data	Formula: - C33 H52 O4 - Comments: Langer, Dominik; Wicher, Barbara; Tykarska, Ewa Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester Acta Crystallographica Section B 78(3) (2022) Space group: P 21 21 21 Cell volume: 2950.51 Cell parameters: 11.8862; 13.1419; 18.8884; 90; 90; 90;

COD ID: 2108964
CIF file	Formula: - C33 H52 O4 - Comments: Langer, Dominik; Wicher, Barbara; Tykarska, Ewa Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester Acta Crystallographica Section B 78(3) (2022) Space group: P 21 21 21 Cell volume: 3006.57 Cell parameters: 13.1807; 13.2466; 17.2198; 90; 90; 90;

COD ID: 2108965
CIF file HKL data	Formula: - C32 H50 O4 - Comments: Langer, Dominik; Wicher, Barbara; Tykarska, Ewa Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester Acta Crystallographica Section B 78(3) (2022) Space group: P 21 21 21 Cell volume: 2824.92 Cell parameters: 13.02432; 12.99238; 16.69407; 90; 90; 90;

COD ID: 2108966
CIF file HKL data	Formula: - C36 H57 N O5 - Comments: Langer, Dominik; Wicher, Barbara; Tykarska, Ewa Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester Acta Crystallographica Section B 78(3) (2022) Space group: P 21 21 21 Cell volume: 3334.34 Cell parameters: 12.9136; 13.7752; 18.7441; 90; 90; 90;

COD ID: 2108967

Formula: - C2 H4 N4 O4 -
Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022)
Space group: P 1 21/n 1
Cell volume: 504.336
Cell parameters: 6.9129; 6.4872; 11.2465; 90; 90.4816; 90;

COD ID: 2108968
CIF file Original IUCr paper	Formula: - C2 H4 N4 O4 - Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022) Space group: P 1 21/n 1 Cell volume: 505.414 Cell parameters: 6.9146; 6.4963; 11.252; 90; 90.49; 90;

COD ID: 2108969

Formula: - C2 H4 N4 O4 -
Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022)
Space group: P 1 21/n 1
Cell volume: 506.648
Cell parameters: 6.9165; 6.5072; 11.2575; 90; 90.4987; 90;

COD ID: 2108970

Formula: - C2 H4 N4 O4 -
Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022)
Space group: P 1 21/n 1
Cell volume: 508.002
Cell parameters: 6.9184; 6.5187; 11.2646; 90; 90.5108; 90;

COD ID: 2108971

Formula: - C2 H4 N4 O4 -
Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022)
Space group: P 1 21/n 1
Cell volume: 509.708
Cell parameters: 6.9209; 6.5336; 11.2726; 90; 90.5215; 90;

COD ID: 2108972

Formula: - C2 H4 N4 O4 -
Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022)
Space group: P 1 21/n 1
Cell volume: 512.593
Cell parameters: 6.9254; 6.5582; 11.2866; 90; 90.5441; 90;

COD ID: 2108973
CIF file Original IUCr paper	Formula: - C2 H4 N4 O4 - Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022) Space group: P 1 21/n 1 Cell volume: 515.92 Cell parameters: 6.9303; 6.5873; 11.3017; 90; 90.5672; 90;

COD ID: 2108974
CIF file Original IUCr paper	Formula: - C2 H4 N4 O4 - Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022) Space group: P 1 21/n 1 Cell volume: 519.463 Cell parameters: 6.935; 6.619; 11.3172; 90; 90.5886; 90;

COD ID: 2108975
CIF file Original IUCr paper	Formula: - C2 H4 N4 O4 - Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022) Space group: P 1 21/n 1 Cell volume: 523.46 Cell parameters: 6.9413; 6.6532; 11.3353; 90; 90.608; 90;

COD ID: 2108976
CIF file Original IUCr paper	Formula: - C2 H4 N4 O4 - Comments: Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material Acta Crystallographica Section B 78(3) (2022) Space group: P 1 21/n 1 Cell volume: 528.12 Cell parameters: 6.9484; 6.6942; 11.3547; 90; 90.618; 90;

COD ID: 2108977
CIF file HKL data	Formula: - C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 - Comments: Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm Preliminary observations of the interplay of radiation damage with spin crossover Acta Crystallographica Section B 78(3 Part 1) (2022) Space group: R -3 m :H Cell volume: 1489.71 Cell parameters: 7.3806; 7.3806; 31.5783; 90; 90; 120;

COD ID: 2108978
CIF file HKL data	Formula: - C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 - Comments: Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm Preliminary observations of the interplay of radiation damage with spin crossover Acta Crystallographica Section B 78(3 Part 1) (2022) Space group: R -3 m :H Cell volume: 1475.53 Cell parameters: 7.3869; 7.3869; 31.2243; 90; 90; 120;

COD ID: 2108979
CIF file HKL data	Formula: - C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 - Comments: Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm Preliminary observations of the interplay of radiation damage with spin crossover Acta Crystallographica Section B 78(3 Part 1) (2022) Space group: R -3 m :H Cell volume: 1484.02 Cell parameters: 7.4091; 7.4091; 31.216; 90; 90; 120;

COD ID: 2108980

Formula: - C42 H54 F12 I2 P2 -
Comments: Zheng, Dan Ni; Szell, Patrick M. J.; Khiri, Safaa; Ovens, Jeffrey S.; Bryce, David L. Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus···iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P -1
Cell volume: 2298.4
Cell parameters: 10.321; 15.231; 15.663; 82.73; 80.201; 71.847;

COD ID: 2108981

Formula: - C6 H24 Co2 N6 O15 -
Comments: Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~] Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P -3
Cell volume: 2808.21
Cell parameters: 12.3686; 12.3686; 21.1962; 90; 90; 120;

COD ID: 2108982

Formula: - C6 H18 Ir2 N6 O12 -
Comments: Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~] Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P -1
Cell volume: 823.99
Cell parameters: 7.56; 9.7304; 11.9386; 84.368; 87.579; 70.534;

COD ID: 2108983

Formula: - C12 H30 Co Ir2 K3 N6 O30 -
Comments: Filatov, Evgeny; Lagunova, Varvara; Kochetygov, Ilia; Plyusnin, Pavel; Kuratieva, Natalia; Kostin, Gennadiy; Korenev, Sergey Synthesis and investigation of the thermal properties of [Co(NH~3~)~6~][Co(C~2~O~4~)~3~]·3H~2~O and [Ir(NH~3~)~6~][Ir(C~2~O~4~)~3~] Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R -3 :H
Cell volume: 2649.9
Cell parameters: 10.2003; 10.2003; 29.408; 90; 90; 120;

COD ID: 2108984

Formula: - C68 H67 N4 O18 Zn2 -
Comments: Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: C 1 2 1
Cell volume: 3073
Cell parameters: 12.05; 8.11; 31.47; 90; 92.48; 90;

COD ID: 2108985

Formula: - C22 H32 Cu N2 O12 -
Comments: Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21 1
Cell volume: 1303
Cell parameters: 13.9887; 6.891; 14.3405; 90; 109.51; 90;

COD ID: 2108986

Formula: - C22 H24 Cu N2 O8 -
Comments: Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21/c 1
Cell volume: 1079.7
Cell parameters: 11.279; 5.5252; 17.45; 90; 96.84; 90;

COD ID: 2108987

Formula: - C34 H34 Cu N2 O9 -
Comments: Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1
Cell volume: 765.6
Cell parameters: 7.245; 7.251; 16.014; 91.685; 97.664; 112.798;

COD ID: 2108988

Formula: - C22 H32 Cu N4 O9 -
Comments: Rey, Juan Manuel; Movilla, Federico; Suárez, Sebastián Angel; Di Salvo, Florencia Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21 1
Cell volume: 1301.13
Cell parameters: 13.9687; 6.8845; 14.3443; 90; 109.401; 90;

COD ID: 2108989

Formula: - B4 Bi0.07 Fe3 O12 Sm0.93 -
Comments: Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A. Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R 3 2 :H
Cell volume: 600.349
Cell parameters: 9.5638; 9.5638; 7.579; 90; 90; 120;

COD ID: 2108990

Formula: - B4 Bi0.07 Fe3 O12 Sm0.93 -
Comments: Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A. Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R 3 2 :H
Cell volume: 600.572
Cell parameters: 9.5635; 9.5635; 7.5823; 90; 90; 120;

COD ID: 2108991

Formula: - B4 Bi0.07 Fe3 O12 Sm0.93 -
Comments: Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A. Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R 3 2 :H
Cell volume: 601.136
Cell parameters: 9.5642; 9.5642; 7.5883; 90; 90; 120;

COD ID: 2108992

Formula: - B4 Bi0.07 Fe3 O12 Sm0.93 -
Comments: Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A. Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R 3 2 :H
Cell volume: 601.941
Cell parameters: 9.565; 9.565; 7.5972; 90; 90; 120;

COD ID: 2108993

Formula: - B4 Fe3 O12 Sm -
Comments: Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Sorokin, Timofei A.; Khmelenin, Dmitry N.; Yapaskurt, Vasily O.; Lyubutina, Marianna V.; Frolov, Kirill V.; Lyubutin, Igor S.; Gudim, Irina A. Crystal structure, absolute configuration and characteristic temperatures of SmFe~3~(BO~3~)~4~ in the temperature range 11–400K Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: R 3 2 :H
Cell volume: 601.647
Cell parameters: 9.5665; 9.5665; 7.5911; 90; 90; 120;

COD ID: 2108994

Formula: - C32 H50 Cu F2 N6 O17 S -
Comments: Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21/c 1
Cell volume: 3866.66
Cell parameters: 10.4613; 31.2244; 12.2241; 90; 104.45; 90;

COD ID: 2108995

Formula: - C16 H26 Cu N8 O14 S2 -
Comments: Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21/c 1
Cell volume: 1308.02
Cell parameters: 7.3063; 10.8907; 16.4396; 90; 90.67; 90;

COD ID: 2108996

Formula: - C12 H16 N2 O5 -
Comments: Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V. Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: C 1 2/c 1
Cell volume: 2640.3
Cell parameters: 16.0117; 9.6657; 17.4382; 90; 101.948; 90;

COD ID: 2108997

Formula: - C12 H16 N2 O5 -
Comments: Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V. Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid Acta Crystallographica Section B 78(3 Part 2) (2022)
Space group: P 1 21/c 1
Cell volume: 1323.07
Cell parameters: 14.3254; 8.7613; 11.4085; 90; 112.48; 90;

COD ID: 2108998

Formula: - C2 H6 O6 -
Comments: Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate Acta Crystallographica Section B 78(3 Part 1) (2022) 397-415
Space group: P 1 21/c 1
Cell volume: 244.63
Cell parameters: 6.0931; 3.4921; 11.8409; 90; 103.842; 90;

COD ID: 2108999
CIF file Original IUCr paper	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 21/n 1 Cell volume: 543.6 Cell parameters: 3.5885; 6.7605; 22.434; 90; 92.748; 90;

COD ID: 2109000
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 21/n 1 Cell volume: 552.7 Cell parameters: 3.633; 6.753; 22.546; 90; 92.39; 90;

COD ID: 2109001
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 21/c 1 Cell volume: 538.72 Cell parameters: 14.3433; 3.6086; 10.6023; 90; 100.982; 90;

COD ID: 2109002
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 21/c 1 Cell volume: 542.7 Cell parameters: 14.328; 3.633; 10.628; 90; 101.169; 90;

COD ID: 2109003
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 c 1 Cell volume: 266.43 Cell parameters: 7.1818; 3.6295; 10.6533; 90; 106.377; 90;

COD ID: 2109004
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P 1 c 1 Cell volume: 268.27 Cell parameters: 7.173; 3.65; 10.686; 90; 106.487; 90;

COD ID: 2109005
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P -1 Cell volume: 267.37 Cell parameters: 5.1026; 5.7083; 9.8487; 97.526; 98.499; 106.564;

COD ID: 2109006
CIF file	Formula: - C5 H5 N3 O - Comments: Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard Dynamics and disorder: on the stability of pyrazinamide polymorphs Acta Crystallographica Section B 78(3 Part 1) (2022) 416-424 Space group: P -1 Cell volume: 269.45 Cell parameters: 5.128; 5.708; 9.857; 97.45; 98.04; 106.55;

COD ID: 2109007

Formula: - H2 O8 V3 -
Comments: Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O Acta Crystallographica Section B 78(4) (2022)
Space group: P n a m
Cell volume: 571.92
Cell parameters: 16.8658; 9.3282; 3.63523; 90; 90; 90;

COD ID: 2109008

Formula: - H2 Mo0.15 O8 V2.85 -
Comments: Schoiber, Jürgen; Söllinger, Daniela; Baran, Volodymyr; Diemant, Thomas; Redhammer, Günther J.; Behm, R. Jurgen; Pokrant, Simone Resolving the structure of V~3~O~7~·H~2~O and Mo-substituted V~3~O~7~·H~2~O Acta Crystallographica Section B 78(4) (2022)
Space group: P n a m
Cell volume: 573.95
Cell parameters: 16.879; 9.3325; 3.64357; 90; 90; 90;

COD ID: 2109009

Formula: - C31 H50 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1
Cell volume: 1373.75
Cell parameters: 7.1158; 13.118; 14.9298; 91.25; 91.505; 99.452;

COD ID: 2109010

Formula: - C32 H52 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1
Cell volume: 1410.28
Cell parameters: 7.1484; 13.3087; 15.0523; 92.456; 94.221; 98.518;

COD ID: 2109011

Formula: - C32 H50.57 O4 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1
Cell volume: 1424.08
Cell parameters: 7.1965; 13.3283; 15.0866; 92.599; 94.416; 98.623;

COD ID: 2109012

Formula: - C33 H54 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1
Cell volume: 1480.16
Cell parameters: 7.1971; 13.5381; 15.4611; 94.146; 96.768; 96.674;

COD ID: 2109013

Formula: - C37 H54 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1 21 1
Cell volume: 1560.25
Cell parameters: 6.8066; 12.8648; 17.883; 90; 94.885; 90;

COD ID: 2109014

Formula: - C37 H52 O4 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1 21 1
Cell volume: 1570.44
Cell parameters: 6.7857; 13; 17.8671; 90; 94.87; 90;

COD ID: 2109015

Formula: - C34 H56 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 1 21 1
Cell volume: 1492.46
Cell parameters: 6.8841; 12.2006; 17.7696; 90; 89.794; 90;

COD ID: 2109016

Formula: - C34 H54 O4 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 21 21 21
Cell volume: 3100.3
Cell parameters: 12.1308; 12.7614; 20.027; 90; 90; 90;

COD ID: 2109017

Formula: - C34 H54 O4 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 21 21 21
Cell volume: 3020.54
Cell parameters: 10.7032; 16.2471; 17.3698; 90; 90; 90;

COD ID: 2109018

Formula: - C34 H56 O3 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 21 21 21
Cell volume: 2956.85
Cell parameters: 10.3008; 16.2751; 17.6374; 90; 90; 90;

COD ID: 2109019

Formula: - C34 H54 O4 -
Comments: Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives Acta Crystallographica Section B 78(4) (2022)
Space group: P 21 21 21
Cell volume: 2939.78
Cell parameters: 10.3043; 16.1852; 17.627; 90; 90; 90;

COD ID: 2109020

Formula: - As4 Cl1.33 O16 Pb6.67 -
Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022)
Space group: P 1 21 1
Cell volume: 2694.5
Cell parameters: 20.4487; 7.4362; 20.4513; 90; 119.953; 90;

COD ID: 2109021
CIF file HKL data	Formula: - As4 Cl1.33 O16 Pb6.67 - Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022) Space group: P 1 1 21/b Cell volume: 1349.96 Cell parameters: 10.2378; 20.4573; 7.4457; 90; 90; 120.039;

COD ID: 2109022
CIF file HKL data	Formula: - As3 Cl O12 Pb5 - Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022) Space group: P 1 1 21/b Cell volume: 1354.1 Cell parameters: 10.2398; 20.4774; 7.4554; 90; 90; 119.981;

COD ID: 2109023
CIF file HKL data	Formula: - As2 Cl0.67 O8 Pb3.33 - Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022) Space group: P 1 1 21/b Cell volume: 1357.29 Cell parameters: 10.2552; 20.4913; 7.4576; 90; 90; 119.993;

COD ID: 2109024
CIF file HKL data	Formula: - As4 Cl1.33 O16 Pb6.67 - Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022) Space group: P 1 1 21/b Cell volume: 1358.26 Cell parameters: 10.2544; 20.5052; 7.4568; 90; 90; 119.971;

COD ID: 2109025
CIF file	Formula: - As3 Cl O12 Pb5 - Comments: Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V. Role of lone-pair electron localization in temperature-induced phase transitions in mimetite Acta Crystallographica Section B 78(4) (2022) Space group: P 63/m Cell volume: 681.13 Cell parameters: 10.2722; 10.2722; 7.4537; 90; 90; 120;

COD ID: 2109026

Formula: - C21 H18 N4 O2 Pb S -
Comments: Mahmoudi, Ghodrat; García-Santos, Isabel; Pittelkow, Michael; Kamounah, Fadhil S.; Zangrando, Ennio; Babashkina, Maria G.; Frontera, Antonio; Safin, Damir A. The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative Acta Crystallographica Section B 78(4) (2022) 685-694
Space group: P 1 21 1
Cell volume: 975.34
Cell parameters: 7.9341; 8.014; 15.3431; 90; 91.259; 90;

COD ID: 2109027

Formula: - C2 H8 N O5 P -
Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/a 1
Cell volume: 605.1
Cell parameters: 9.7872; 8.4868; 7.407; 90; 100.43; 90;

COD ID: 2109028
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 605.6 Cell parameters: 9.7823; 8.4929; 7.412; 90; 100.44; 90;

COD ID: 2109029
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 595.9 Cell parameters: 9.7272; 8.4963; 7.332; 90; 100.45; 90;

COD ID: 2109030
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 590.3 Cell parameters: 9.6758; 8.4905; 7.306; 90; 100.43; 90;

COD ID: 2109031
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 582.1 Cell parameters: 9.6118; 8.4921; 7.251; 90; 100.4; 90;

COD ID: 2109032
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 573.9 Cell parameters: 9.5551; 8.501; 7.182; 90; 100.35; 90;

COD ID: 2109033
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 566 Cell parameters: 9.4961; 8.5028; 7.127; 90; 100.38; 90;

COD ID: 2109034
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 557.7 Cell parameters: 9.4462; 8.5075; 7.057; 90; 100.46; 90;

COD ID: 2109035
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 548.3 Cell parameters: 9.3869; 8.5115; 6.98; 90; 100.5; 90;

COD ID: 2109036
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 537.4 Cell parameters: 9.3265; 8.5118; 6.889; 90; 100.68; 90;

COD ID: 2109037
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 529.7 Cell parameters: 9.2779; 8.5031; 6.835; 90; 100.76; 90;

COD ID: 2109038
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 523.4 Cell parameters: 9.2492; 8.5144; 6.769; 90; 100.94; 90;

COD ID: 2109039
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 518 Cell parameters: 9.2008; 8.5014; 6.745; 90; 100.94; 90;

COD ID: 2109040
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 512.2 Cell parameters: 9.1703; 8.4987; 6.695; 90; 101.01; 90;

COD ID: 2109041
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 507 Cell parameters: 9.1302; 8.4972; 6.657; 90; 101; 90;

COD ID: 2109042
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 503.3 Cell parameters: 9.1044; 8.4959; 6.628; 90; 100.98; 90;

COD ID: 2109043
CIF file HKL data	Formula: - C2 H8 N O5 P - Comments: Bogdanov, Nikita E.; Korabel'nikov, Dmitry V.; Fedorov, Igor A.; Zakharov, Boris A.; Boldyreva, Elena V. The effect of hydrostatic compression on the crystal structure of glycinium phosphite Acta Crystallographica Section B 78(5) (2022) Space group: P 1 21/a 1 Cell volume: 499.4 Cell parameters: 9.07; 8.4856; 6.61; 90; 100.98; 90;

COD ID: 2109044

Formula: - C23 H30 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 2052.9
Cell parameters: 16.4064; 8.7386; 14.8229; 90; 104.983; 90;

COD ID: 2109045

Formula: - C23 H30 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P b c a
Cell volume: 8247
Cell parameters: 17.4279; 15.2522; 31.0253; 90; 90; 90;

COD ID: 2109046

Formula: - C25 H33 N3 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 2255.32
Cell parameters: 13.0884; 12.976; 14.4293; 90; 113.028; 90;

COD ID: 2109047

Formula: - C25 H33 N3 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 2289.18
Cell parameters: 13.1365; 13.3024; 14.2478; 90; 113.156; 90;

COD ID: 2109048

Formula: - C23 H30 I2 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1216.54
Cell parameters: 7.9505; 8.5048; 18.2812; 81.04; 89.926; 85.125;

COD ID: 2109049

Formula: - C23 H30 I2 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1225.08
Cell parameters: 8.0282; 8.4305; 18.3525; 81.814; 89.706; 85.171;

COD ID: 2109050

Formula: - C23 H30 I4 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1408.1
Cell parameters: 8.3022; 11.351; 15.5656; 83.691; 87.18; 75.024;

COD ID: 2109051

Formula: - C23 H30 I4 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/n 1
Cell volume: 2801.9
Cell parameters: 11.0063; 22.9632; 11.1015; 90; 93.024; 90;

COD ID: 2109052

Formula: - C24 H32 Cl2 I4 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1569.59
Cell parameters: 8.4541; 8.5353; 22.0045; 93.258; 90.198; 98.032;

COD ID: 2109053

Formula: - C26 H35 I5 N2 O Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: C 1 2/c 1
Cell volume: 6629.8
Cell parameters: 13.2501; 11.0708; 45.509; 90; 96.722; 90;

COD ID: 2109054

Formula: - C29 H41 I3 N2 O S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1628.9
Cell parameters: 8.7838; 14.2194; 15.1418; 63.522; 74.494; 80.494;

COD ID: 2109055

Formula: - C29 H41 I3 N2 O Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1639.67
Cell parameters: 8.8091; 14.2584; 15.1228; 63.952; 74.061; 81.113;

COD ID: 2109056

Formula: - C29 H30 F4 I2 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P n a 21
Cell volume: 2891.8
Cell parameters: 7.6668; 16.8546; 22.3786; 90; 90; 90;

COD ID: 2109057

Formula: - C29 H30 F4 I2 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 21 21 21
Cell volume: 2906.71
Cell parameters: 8.208; 12.9974; 27.2463; 90; 90; 90;

COD ID: 2109058

Formula: - C29 H30 F4 I2 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 21 21 21
Cell volume: 2921.65
Cell parameters: 8.2583; 12.9953; 27.224; 90; 90; 90;

COD ID: 2109059

Formula: - C52 H60 F4 I2 N4 S2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: C 1 2/c 1
Cell volume: 4915.2
Cell parameters: 39.0981; 17.0474; 7.3957; 90; 94.344; 90;

COD ID: 2109060

Formula: - C52 H60 F4 I2 N4 Se2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: C 1 2/c 1
Cell volume: 4990.8
Cell parameters: 39.058; 17.2429; 7.4287; 90; 94.012; 90;

COD ID: 2109061

Formula: - C52 H60 F4 I2 N4 S2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1224.1
Cell parameters: 7.502; 12.2475; 14.478; 104.905; 95.822; 104.609;

COD ID: 2109062

Formula: - C52 H60 F4 I2 N4 Se2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1237.43
Cell parameters: 7.5969; 12.1995; 14.4439; 104.613; 95.7464; 104.119;

COD ID: 2109063

Formula: - C52 H60 F4 I2 N4 S2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 2490.41
Cell parameters: 13.3377; 15.2129; 13.0613; 90; 109.998; 90;

COD ID: 2109064

Formula: - C87 H90 F9 I9 N6 S3 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 9123.3
Cell parameters: 39.226; 7.9811; 30.341; 90; 106.162; 90;

COD ID: 2109065

Formula: - C29 H30 F3 I3 N2 Se -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/n 1
Cell volume: 3013.8
Cell parameters: 8.0412; 30.07; 12.4774; 90; 92.632; 90;

COD ID: 2109066

Formula: - C29 H30 F5 I N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P n a 21
Cell volume: 2766.5
Cell parameters: 7.8472; 16.1751; 21.7956; 90; 90; 90;

COD ID: 2109067

Formula: - C76 H60 F25 I5 N4 Se2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P 1 21/c 1
Cell volume: 3934.6
Cell parameters: 25.9292; 8.0709; 20.4309; 90; 113.037; 90;

COD ID: 2109068

Formula: - C24 H30 I2 N2 S -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1216.73
Cell parameters: 7.917; 11.6457; 15.0306; 67.358; 83.953; 72.067;

COD ID: 2109069

Formula: - C48 H60 I4 N4 Se2 -
Comments: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors Acta Crystallographica Section B 78(5) (2022)
Space group: P -1
Cell volume: 1231.91
Cell parameters: 7.9777; 11.7334; 15.0059; 67.54; 82.671; 71.632;

COD ID: 2109070
CIF file HKL data	Formula: - Ca5 Cl O12 V3 - Comments: Matsuura, Mimiko; Okudera, Hiroki Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds Acta Crystallographica Section B 78(5) (2022) Space group: P 63/m Cell volume: 606.19 Cell parameters: 10.149; 10.149; 6.7957; 90; 90; 120;

COD ID: 2109071

Formula: - Ca4.78 Cl0.78 Na0.22 O12 P3 -
Comments: Matsuura, Mimiko; Okudera, Hiroki Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds Acta Crystallographica Section B 78(5) (2022)
Space group: P 63/m
Cell volume: 540.43
Cell parameters: 9.5773; 9.5773; 6.8033; 90; 90; 120;

COD ID: 2109073

Formula: - C3 H7 N3 O5 -
Comments: Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations Acta Crystallographica Section B 78(6) (2022)
Space group: I 1 2/a 1
Cell volume: 639.061
Cell parameters: 8.6385; 6.6817; 11.6069; 90; 107.466; 90;

COD ID: 2109074

Formula: - C20 H14 -
Comments: Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations Acta Crystallographica Section B 78(6) (2022)
Space group: P 21 21 21
Cell volume: 1345
Cell parameters: 8.0808; 8.1662; 20.3821; 90; 90; 90;

COD ID: 2109075

Formula: - C20 H14 -
Comments: Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations Acta Crystallographica Section B 78(6) (2022)
Space group: P 21 21 21
Cell volume: 1356.8
Cell parameters: 8.1019; 8.1922; 20.442; 90; 90; 90;

COD ID: 2109076

Formula: - Al0.1 B Fe0.45 Mg2.15 O5 Ti0.3 -
Comments: Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Levashova, Irina O.; Shablinskii, Andrey P.; Cherosov, Mikhail A.; Bubnova, Rimma S.; Vagizov, Farit G.; Krzhizhanovskaya, Maria G.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V. X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe^2+^)~2~(Fe^3+^,Ti,Mg,Al)O~2~(BO~3~): an in situ temperature-dependent investigation (5 {łeq} T {łeq} 1650K) Acta Crystallographica Section B 78(6) (2022)
Space group: P b a m
Cell volume: 341.48
Cell parameters: 9.246; 12.2731; 3.0092; 90; 90; 90;

COD ID: 2109077

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 378.1
Cell parameters: 5.5329; 9.9018; 7.0147; 90; 100.309; 90;

COD ID: 2109078

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 374.27
Cell parameters: 5.5204; 9.8941; 6.9655; 90; 100.34; 90;

COD ID: 2109079

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 371.13
Cell parameters: 5.5087; 9.8814; 6.9315; 90; 100.379; 90;

COD ID: 2109080

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 325.05
Cell parameters: 5.2831; 9.491; 6.5957; 90; 100.623; 90;

COD ID: 2109081

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 318.69
Cell parameters: 5.2524; 9.4479; 6.535; 90; 100.664; 90;

COD ID: 2109082

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 302.61
Cell parameters: 5.173; 9.3305; 6.3822; 90; 100.777; 90;

COD ID: 2109083

Formula: - C2 H5 Br -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 290
Cell parameters: 5.107; 9.206; 6.285; 90; 101.08; 90;

COD ID: 2109084

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 421.71
Cell parameters: 5.85463; 10.1532; 7.2722; 90; 102.701; 90;

COD ID: 2109085

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 418.2
Cell parameters: 5.83962; 10.1442; 7.2368; 90; 102.705; 90;

COD ID: 2109086

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 414.956
Cell parameters: 5.82719; 10.1348; 7.20284; 90; 102.711; 90;

COD ID: 2109087

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 361.96
Cell parameters: 5.5767; 9.7073; 6.8424; 90; 102.262; 90;

COD ID: 2109088

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 351.92
Cell parameters: 5.5292; 9.6336; 6.7597; 90; 102.209; 90;

COD ID: 2109089

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 339.03
Cell parameters: 5.4696; 9.5403; 6.6492; 90; 102.28; 90;

COD ID: 2109090

Formula: - C2 H5 I -
Comments: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study Acta Crystallographica Section B 78(6) (2022)
Space group: P 1 21/n 1
Cell volume: 331.71
Cell parameters: 5.4335; 9.4863; 6.584; 90; 102.191; 90;

COD ID: 2109091