Crystallography Open Database

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2109072 CIF
HKL
Hf O3 PbI m m a5.8522; 8.236; 5.867
90; 90; 90
282.8Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry
Incommensurate crystal structure of PbHfO~3~
Acta Crystallographica Section B, 2020, 76, 7-12
2108734 CIFC23 H26 N4 O SP -19.4051; 10.4236; 11.9619
96.686; 95.2878; 104.474
1118.74Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro
A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
Acta Crystallographica Section B, 2020, 76
2108733 CIF
HKL
C23 H26 N4 O SP -19.4054; 10.4228; 11.9607
96.683; 95.288; 104.474
1118.59Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro
A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
Acta Crystallographica Section B, 2020, 76
2108732 CIF
HKL
C10 H11 N O3P 1 21/c 19.59; 8.67; 23.811
90; 94.364; 90
1974Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.
Two conformational polymorphs of 4-methylhippuric acid
Acta Crystallographica Section B, 2020, 76
2108731 CIF
HKL
C10 H11 N O3P 21 21 215.1732; 8.286; 22.264
90; 90; 90
954.3Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.
Two conformational polymorphs of 4-methylhippuric acid
Acta Crystallographica Section B, 2020, 76
2108730 CIF
HKL
B12 YbF m -3 m7.4629; 7.4629; 7.4629
90; 90; 90
415.645Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108729 CIF
HKL
B12 YbF m -3 m7.4608; 7.4608; 7.4608
90; 90; 90
415.295Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108728 CIF
HKL
B12 YbF m -3 m7.4599; 7.4599; 7.4599
90; 90; 90
415.144Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108727 CIF
HKL
B12 YbF m -3 m7.4585; 7.4585; 7.4585
90; 90; 90
414.911Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108726 CIF
HKL
B12 YbF m -3 m7.4584; 7.4584; 7.4584
90; 90; 90
414.89Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108725 CIF
HKL
B12 YbF m -3 m7.4603; 7.4603; 7.4603
90; 90; 90
415.211Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108724 CIF
HKL
B12 YbF m -3 m7.4602; 7.4602; 7.4602
90; 90; 90
415.194Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108723 CIF
HKL
B12 YbF m -3 m7.46; 7.46; 7.46
90; 90; 90
415.161Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108722 CIF
HKL
B12 YbF m -3 m7.4598; 7.4598; 7.4598
90; 90; 90
415.128Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay
Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition
Acta Crystallographica Section B, 2020, 76
2108721 CIF
HKL
Paper
C25 H34 O2 SP c a 2154.285; 5.5843; 14.8411
90; 90; 90
4499Deptuch, Aleksandra; Jaworska-Gołab, Teresa; Kusz, Joachim; Ksiażek, Maria; Nagao, Keigo; Matsumoto, Takashi; Yamano, Akihito; Ossowska-Chruściel, Mirosława D.; Chruściel, Janusz; Marzec, Monika
Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5
Acta Crystallographica Section B, 2020, 76
2108720 CIFC6 H5 N7 O0.5I 41/a :227.972; 27.972; 3.9991
90; 90; 90
3129Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108719 CIFC6 H5 N7 O0.6I 41/a :228.18; 28.18; 4.0701
90; 90; 90
3232.1Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108718 CIFC6 H5 N7 O0.5I 41/a :228.275; 28.275; 4.1124
90; 90; 90
3287.8Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108717 CIF
HKL
C6 H5 N7 O0.4I 41/a :228.0757; 28.0757; 4.04859
90; 90; 90
3191.28Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108716 CIF
HKL
C6 H5 N7 O0.4I 41/a :228.1081; 28.1081; 4.06918
90; 90; 90
3214.92Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108715 CIF
HKL
C6 H5 N7 O0.4I 41/a :228.1314; 28.1314; 4.09378
90; 90; 90
3239.72Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108714 CIFC6 H5 N7 O0.4I 41/a :228.1659; 28.1659; 4.12335
90; 90; 90
3271.13Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108713 CIF
HKL
C6 H5 N7 O0.3I 41/a :228.1674; 28.1674; 4.15209
90; 90; 90
3294.28Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108712 CIF
HKL
C5 H3 N7P 1 21/c 17.7755; 18.017; 8.75
90; 93.53; 90
1223Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108711 CIF
HKL
C5 H3 N7P 1 21/c 17.84; 18.094; 8.82
90; 94.13; 90
1248Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108710 CIF
HKL
C5 H3 N7P 1 21/c 17.8356; 18.074; 8.88
90; 94.24; 90
1254Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108709 CIF
HKL
C5 H3 N7P 1 21/c 17.897; 18.1579; 8.874
90; 94.54; 90
1268.5Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108708 CIF
HKL
C5 H3 N7P 1 21/c 17.918; 18.223; 8.897
90; 94.6; 90
1280Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108707 CIF
HKL
C5 H3 N7P 1 21/c 17.965; 18.251; 8.929
90; 94.85; 90
1293.4Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108706 CIF
HKL
C5 H3 N7P 1 21/c 17.982; 18.318; 8.964
90; 95.08; 90
1305.5Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108705 CIF
HKL
C5 H3 N7P 1 21/c 18.053; 18.47; 9.044
90; 95.4; 90
1339Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108704 CIF
HKL
C5 H3 N7P 1 21/c 18.089; 18.4614; 9.074
90; 96.08; 90
1347.4Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108703 CIF
HKL
C5 H3 N7P 1 21/c 18.1016; 18.473; 9.04
90; 95.91; 90
1346Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Acta Crystallographica Section B, 2020, 76
2108702 CIF
HKL
Nd Te1.923P 4/n m m :14.4274; 4.4274; 9.029
90; 90; 90
176.99Poddig, Hagen; Doert, Thomas
Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)
Acta Crystallographica Section B, 2020, 76
2108701 CIF
HKL
Pr Te1.942P 4/n m m :14.4535; 4.4535; 9.047
90; 90; 90
179.44Poddig, Hagen; Doert, Thomas
Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)
Acta Crystallographica Section B, 2020, 76
2108700 CIF
HKL
La Te1.933P 4/n m m :14.5226; 4.5226; 9.147
90; 90; 90
187.09Poddig, Hagen; Doert, Thomas
Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)
Acta Crystallographica Section B, 2020, 76
2108699 CIFCa0.5 Fe Nd0.5 O3P -15.56858; 7.757502; 5.451869
90; 90; 90
235.511Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108698 CIFCa0.12 Fe Nd0.88 O3P 17.793071; 7.757502; 7.793071
90; 88.7865; 90
471.023Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108697 CIFCa0.5 Fe La0.5 O3P -15.570218; 7.839117; 5.545738
90; 90; 90
242.158Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108696 CIFCa0.12 Fe La0.88 O3P 17.860187; 7.839117; 7.860187
90; 89.7476; 90
484.316Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108695 CIFCa0.4 Fe Nd0.6 O3P n m a5.533425; 7.725984; 5.448728
90; 90; 90
232.939Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108694 CIFCa0.1 Fe Nd0.9 O3P n m a5.568011; 7.756535; 5.451495
90; 90; 90
235.442Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108693 CIFCa0.4 Fe La0.6 O3P n m a5.506428; 7.77618; 5.529845
90; 90; 90
236.782Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108692 CIFCa0.1 Fe La0.9 O3P n m a5.558528; 7.837216; 5.547272
90; 90; 90
241.658Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Acta Crystallographica Section B, 2020, 76
2108691 CIF
HKL
B Bi4 I O7I m m m3.959; 13.453; 3.969
90; 90; 90
211.39Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia
The first bismuth borate oxyiodide, Bi~4~BO~7~I: commensurate or incommensurate?
Acta Crystallographica Section B, 2020, 76
2108690 CIF
HKL
C26 H33 N O2P 21 21 217.4313; 9.6383; 29.8978
90; 90; 90
2141.43Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof
Charge density analysis of abiraterone acetate
Acta Crystallographica Section B, 2020, 76
2108689 CIFC26 H33 N O2P 21 21 217.4313; 9.6383; 29.8978
90; 90; 90
2141.43Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof
Charge density analysis of abiraterone acetate
Acta Crystallographica Section B, 2020, 76
2108688 CIF
HKL
C48 H32 Co2 N4 O10P -112.068; 14.523; 14.662
68.654; 79.061; 75.13
2300Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108687 CIF
HKL
C128 H85 Co4 N12 O18P 1 21/c 131.055; 23.792; 16.54
90; 94.255; 90
12187Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108686 CIF
HKL
C26 H18 N2 Ni2 O11P -19.2229; 12.2226; 13.073
112.261; 106.134; 97.765
1261.3Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108685 CIF
HKL
C28 H14 Cd2 N2 O9P -111.2042; 11.2728; 11.7208
109.537; 97.561; 110.368
1255.34Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108684 CIF
HKL
C26 H20 N2 O12 Zn2P -17.8759; 8.0318; 20.59
86.441; 88.986; 72.182
1237.6Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108683 CIF
HKL
C28 H20 N4 O11 Zn2P -110.07; 12.144; 14.172
104.63; 105.637; 109.156
1461.6Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108682 CIF
HKL
C16 H12 O12 Zn2C 1 2/c 116.1681; 16.261; 13.7893
90; 110.508; 90
3395.6Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan
Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Acta Crystallographica Section B, 2020, 76
2108681 CIF
HKL
C12 H13 N O8P 21 21 229.0583; 9.15479; 4.70223
90; 90; 90
1250.9Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.
A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization
Acta Crystallographica Section B, 2020, 76
2108680 CIF
HKL
Paper
C12 H13 N O8P 21 21 229.1612; 9.207; 4.7387
90; 90; 90
1272.28Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.
A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization
Acta Crystallographica Section B, 2020, 76
2108679 CIFCu Ge9 O24 Sr5P 1 2/c 111.8817; 8.19277; 10.3237
90; 101.597; 90
984.43Klein, Holger; Kodjikian, Stéphanie; Philippe, Rémy; Ding, Lei; Colin, Claire V.; Darie, Céline; Bordet, Pierre
Three different Ge environments in a new Sr~5~CuGe~9~O~24~ phase synthesized at high pressure and high temperature
Acta Crystallographica Section B, 2020, 76, 727-732
2108678 CIF
HKL
C23 H28 F N3 O10P 1 21 116.78184; 15.47624; 19.5982
90; 105.758; 90
4898.74Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Acta Crystallographica Section B, 2020, 76
2108677 CIF
HKL
C46 H54.5 F2 N6 O17.25P 21 21 230.3989; 16.1024; 9.66944
90; 90; 90
4733.14Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Acta Crystallographica Section B, 2020, 76
2108676 CIFC23 H26 F N3 O8P 21 21 214.7535; 15.801; 29.855
90; 90; 90
2242.41Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Acta Crystallographica Section B, 2020, 76
2108675 CIF
HKL
C23 H28 F N3 O8P 21 21 216.428; 6.987; 52.001
90; 90; 90
2335.5Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Acta Crystallographica Section B, 2020, 76
2108674 CIF
HKL
C23 H26 F N3 O6P 1 21 16.49617; 7.41888; 23.587
90; 92.9418; 90
1135.26Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Acta Crystallographica Section B, 2020, 76
2108673 CIF
HKL
Paper
C6 H12 N4 O6 P2P 43 21 28.966; 8.966; 15.462
90; 90; 90
1243Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108672 CIF
HKL
Paper
C3 H8 N2 O6 P2P 21/n 1 113.673; 8.396; 14.317
90.57; 90; 90
1643.5Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108671 CIF
HKL
Paper
C3 H8 N2 O6 P2P n n a6.962; 8.368; 14.388
90; 90; 90
838.2Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108670 CIF
Paper
C3 H8 N2 O6 P2P n n a7.014; 8.361; 14.389
90; 90; 90
843.8Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108669 CIF
HKL
K3.11 Li0.89 Mg4 Mo6 O24R -3 c :H14.3541; 14.3541; 19.7338
90; 90; 120
3521.22Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108668 CIF
HKL
Co4 K3 Mo6 Na O24R -3 c :H14.4638; 14.4638; 19.8369
90; 90; 120
3593.93Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108667 CIF
HKL
K2.88 Mg4 Mo6 Na1.12 O24R -3 c :H14.4673; 14.4673; 19.9186
90; 90; 120
3610.5Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108666 CIF
HKL
K3 Mg4 Mo6 Na O24R -3 c :H14.4528; 14.4528; 19.8894
90; 90; 120
3597.96Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108665 CIF
HKL
K2.51 Mo6 Na1.49 Ni4 O24R -3 c :H14.2719; 14.2719; 19.8063
90; 90; 120
3493.8Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108664 CIF
HKL
K3 Mo6 Na Ni4 O24R -3 c :H14.279; 14.279; 19.7589
90; 90; 120
3488.9Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.
Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity
Acta Crystallographica Section B, 2020, 76
2108663 CIF
HKL
Cl10 H20 Li4 O11 Ru2P -18.0548; 10.7806; 13.7195
78.551; 80.825; 72.1629
1105.28Mudiyanselage, Ranuri S Dissanayaka; Marshall, Madalynn; Kong, Tai; Xie, Weiwei
Li~4~Ru~2~OCl~10~·10H~2~O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes
Acta Crystallographica Section B, 2020, 76
2108662 CIF
HKL
C15 H18 N2 O4P -113.1277; 13.977; 17.802
80.629; 82.485; 62.419
2850.8Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Acta Crystallographica Section B, 2020, 76
2108661 CIF
HKL
C15 H18 N2 O4P 1 21/c 17.3901; 25.1748; 8.0438
90; 108.992; 90
1415.04Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Acta Crystallographica Section B, 2020, 76
2108660 CIF
HKL
C15 H18 N2 O4P -17.119; 7.2678; 15.0171
78.012; 82.182; 66.007
693.2Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Acta Crystallographica Section B, 2020, 76
2108659 CIF
HKL
C15 H18 N2 O4P 1 21/c 17.3324; 29.277; 7.4171
90; 117.402; 90
1413.6Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Acta Crystallographica Section B, 2020, 76
2108658 CIF
HKL
C15 H18 N2 O4C 1 2/c 112.741; 7.7542; 29.3961
90; 98.6; 90
2871.57Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Acta Crystallographica Section B, 2020, 76
2108657 CIF
HKL
Paper
C260 H264 N24 O40I 4 2 221.91; 21.91; 25.44
90; 90; 90
12212Gilski, Miroslaw; Bernatowicz, Piotr; Sakowicz, Arkadiusz; Szymański, Marek P.; Zalewska, Aldona; Szumna, Agnieszka; Jaskólski, Mariusz
C~60~ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR
Acta Crystallographica Section B, 2020, 76
2108656 CIF
HKL
C29 H20 Br3 Mn O4 P2 SC 1 2 115.366; 16.035; 14.327
90; 91.21; 90
3529.3Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier
The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions
Acta Crystallographica Section B, 2020, 76
2108655 CIFF6 Ga K3F m -3 m8.6649; 8.6649; 8.6649
90; 90; 90
650.565King, Graham
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
Acta Crystallographica Section B, 2020, 76
2108654 CIFF30 Ga5 K15I 4/m13.6088; 13.6088; 8.6764
90; 90; 90
1606.86King, Graham
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
Acta Crystallographica Section B, 2020, 76
2108653 CIFF120 Ga20 K60I 41/a :219.1124; 19.1124; 34.4165
90; 90; 90
12571.8King, Graham
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
Acta Crystallographica Section B, 2020, 76
2108652 CIF
HKL
Cl NaF m -3 m5.6035; 5.6035; 5.6035
90; 90; 90
175.95Tsirelson, Vladimir; Stash, Adam
Orbital-free quantum crystallography: view on forces in crystals
Acta Crystallographica Section B, 2020, 76
2108651 CIFC2 D12 O4 SP 1 21/c 110.266194; 7.01113; 10.068968
90; 101.503; 90
710.183Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.
On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system
Acta Crystallographica Section B, 2020, 76
2108650 CIFC2 D10 O3 SP 1 21/c 16.30238; 9.05654; 11.22025
90; 105.969; 90
615.714Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.
On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system
Acta Crystallographica Section B, 2020, 76
2108649 CIF
Paper
B Fe2.654 Mg0.346 O5P b a m9.425; 12.3528; 3.0799
90; 90; 90
358.58Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.
Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis
Acta Crystallographica Section B, 2020, 76, 543-553
2108648 CIF
Paper
B Fe2.654 Mg0.346 O5P b a m9.3914; 12.3034; 3.0697
90; 90; 90
354.69Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.
Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis
Acta Crystallographica Section B, 2020, 76, 543-553
2108647 CIFB4 Ca3 Eu2 O12P n m a7.20378; 15.57492; 8.63406
90; 90; 90
968.727Kosyl, Katarzyna M.; Paszkowicz, Wojciech; Shekhovtsov, Alexey N.; Kosmyna, Miron B.; Antonowicz, Jerzy; Olczak, Adam; Fitch, Andrew N.
Variation of cation distribution with temperature and its consequences on thermal expansion for Ca~3~Eu~2~(BO~3~)~4~
Acta Crystallographica Section B, 2020, 76, 554-562
2108646 CIF
HKL
Al3 B4 O12 SmC 1 2/c 17.2386; 9.3412; 11.1013
90; 103.224; 90
730.73Oreshonkov, A. S.; Shestakov, N. P.; Molokeev, M. S.; Aleksandrovsky, A. S.; Gudim, I. A.; Temerov, V. L.; Adichtchev, S. V.; Pugachev, A. M.; Nemtsev, I. V.; Pogoreltsev, E. I.; Denisenko, Y. G.
Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic properties
Acta Crystallographica Section B, 2020, 76
2108645 CIF
HKL
Paper
C21 H16 N2 O4B 1 21 115.5993; 49.062; 15.6099
90; 119.896; 90
10357Nespolo, Massimo; Smaha, Rebecca W.; Parkin, Sean
Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(<i>R</i>)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione
Acta Crystallographica Section B, 2020, 76
2108644 CIF
HKL
C22 H21 N OP b c a10.3744; 16.379; 19.851
90; 90; 90
3373.1Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108643 CIF
HKL
C22 H17 F4 N OP 1 21/c 111.322; 12.437; 20.012
90; 140.922; 90
1776.4Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108642 CIF
HKL
C22 H17 F4 N OP -110.6975; 13.2186; 13.6339
68.667; 80.428; 81.09
1761.4Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108641 CIFC22 H17 F4 N OP -111.137; 11.8983; 15.127
73.675; 71.73; 72.936
1779.74Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108640 CIF
HKL
C22 H17 F4 N OP 1 21/c 112.947; 10.4113; 22.59
90; 145.306; 90
1733.2Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108639 CIF
HKL
C22 H17 F4 N OP 1 21/c 112.287; 11.3169; 22.191
90; 145.954; 90
1727.5Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108638 CIF
HKL
C22 H17 F4 N OP b c a16.643; 6.1042; 35.217
90; 90; 90
3577.8Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108637 CIF
HKL
C22 H17 F4 N OP 1 n 17.6714; 7.1287; 16.428
90; 100.298; 90
883.9Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76
2108636 CIFC22 H17 F4 N OP 1 21/c 118.194; 6.147; 16.182
90; 104.903; 90
1748.9Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Acta Crystallographica Section B, 2020, 76

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