Crystallography Open Database

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2022025 CIFC H4 N2 OP -4 21 m5.578; 5.578; 4.686
90; 90; 90
145.8Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
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
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
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
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
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
2022049 CIFC H3 O3P 1 21/c 16.0889; 3.487; 11.8299
90; 103.93; 90
243.786Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022068 CIFC H3 O3P 1 21/c 16.091; 3.4928; 11.8372
90; 103.901; 90
244.46Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022022 CIFC H3 O3P 1 21/c 16.095; 3.4881; 11.8462
90; 103.842; 90
244.54Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022077 CIFC H3 O3P 1 21/c 16.0893; 3.4965; 11.8311
90; 103.883; 90
244.54Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022055 CIFC H3 O3P 1 21/c 16.0903; 3.4959; 11.8348
90; 103.917; 90
244.579Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022054 CIFC H3 O3P 1 21/c 16.0931; 3.4921; 11.8409
90; 103.842; 90
244.63Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022007 CIFC H3 O3P 1 21/c 16.092; 3.4919; 11.8481
90; 103.898; 90
244.66Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022041 CIFC H3 O3P 1 21/c 16.0937; 3.4929; 11.8533
90; 103.948; 90
244.85Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022033 CIFC H3 O3P 1 21/c 16.0939; 3.4965; 11.8441
90; 103.951; 90
244.92Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022019 CIFC H3 O3P 1 21/c 16.0954; 3.4948; 11.8499
90; 103.939; 90
244.996Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022032 CIFC H3 O3P 1 21/c 16.0988; 3.4954; 11.8455
90; 103.927; 90
245.096Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022060 CIFC H3 O3P 1 21/c 16.0988; 3.497; 11.8494
90; 103.922; 90
245.294Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022072 CIFC4 H4 N2 O SP -14.2427; 5.9648; 10.5801
105.736; 94.912; 91.927
256.32Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
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
2022027 CIFC6 H18 Cl2 N2 O4P 15.4491; 7.3962; 8.1337
79.382; 73.191; 69.544
292.75Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022073 CIFC1.25 H3 OI -46.0867; 6.0867; 8.4958
90; 90; 90
314.752Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
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
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
2022050 CIFC8 H8 N2 O2P -15.7913; 8.2458; 8.9223
116.823; 104.589; 91.602
362.99Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108598 CIF
HKL
C21 H14 N2 O2P -13.82563; 6.50848; 15.2148
89.522; 91.9447; 101.226
371.37Schlesinger, Carina; Hammer, Sonja M.; Gorelik, Tatiana E.; Schmidt, Martin U.
Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations
Acta Crystallographica Section B, 2020, 76
2022070 CIFC5 H13 Cl N2 O2P 1 21 19.948; 7.9637; 4.9826
90; 83.13; 90
391.902Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
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
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
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
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
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
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
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
2022018 CIFC3 H7 N O2P 21 21 215.789; 5.9387; 12.2516
90; 90; 90
421.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022074 CIFC4 H3 N3 OP n a 2112.584; 9.699; 3.674
90; 90; 90
448.4Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022008 CIFC2 H2 N4 O3P 1 21/c 19.3255; 5.4503; 9.04
90; 101.474; 90
450.29Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022034 CIFC3 H7 N O2P 21 21 216.6558; 7.8903; 8.6069
90; 90; 90
452.002Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022015 CIFC3 H7 N O3P 1 21/a 110.7764; 9.1947; 4.7788
90; 106.87; 90
453.13Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
2022026 CIFC2 H5 N3 O SP 1 21/c 17.2359; 7.3713; 9.4768
90; 98.403; 90
500.05Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022053 CIFC6 H8 O2C 1 2/m 112.402; 6.47; 6.321
90; 93.69; 90
506.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022079 CIFC2 H4 N4 O4P 1 21/n 16.922; 6.501; 11.262
90; 90.485; 90
506.77Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022016 CIFC9 H14 N2 O2 SP -17.2934; 7.8145; 10.2181
87.055; 70.569; 72.898
524.22Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022035 CIFC4 H7 N3 O2P 1 21/c 17.7161; 9.8337; 7.5131
90; 100.523; 90
560.49Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022042 CIFC4 H9 N O3P 21 21 219.1735; 11.4736; 5.4171
90; 90; 90
570.166Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022065 CIFC6 H16 Cl2 N2 O3P 1 21 18.6224; 7.0489; 9.8061
90; 106.486; 90
571.5Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022071 CIFC8 H17 N3 O5P 1 21 110.207; 4.78; 11.955
90; 101.39; 90
571.8Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022076 CIFC7 H6 O3P 1 21/c 14.8818; 11.2009; 11.2335
90; 92.621; 90
613.61Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
2108614 CIF
HKL
Al Cu K O8 P2P 1 21/c 15.027; 14.047; 9.263
90; 102.29; 90
639.11Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga
Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure
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
2108608 CIF
HKL
C28 H38 O6P -18.554; 8.6844; 9.81
100.26; 109.1; 100.53
654.5Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.
Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle
Acta Crystallographica Section B, 2020, 76
2022044 CIFC5 H12 O5P 21 21 218.264; 8.901; 8.9223
90; 90; 90
656.3Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022030 CIFC5 H10 N2 O3P 21 21 217.4541; 9.4918; 9.7287
90; 90; 90
688.3Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022037 CIFC5 H10 N2 O3P 21 21 217.4587; 9.4928; 9.725
90; 90; 90
688.57Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022059 CIFC5 H10 N2 O3P 21 21 217.4583; 9.4892; 9.7301
90; 90; 90
688.6Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022051 CIFC5 H10 N2 O3P 21 21 217.4871; 9.4966; 9.7078
90; 90; 90
690.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
2108584 CIF
HKL
C8 H7 N O3P 1 21/c 18.7958; 7.5909; 10.8134
90; 104.722; 90
698.29Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Acta Crystallographica Section B, 2020, 76
2108620 CIF
HKL
C13 H20 N2 O4P -18.2881; 9.5302; 10.6708
113.46; 105.99; 99.162
707.87Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie
Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer
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
2022061 CIFC9 H6 O SP 21 21 214.0515; 10.1749; 17.6519
90; 90; 90
727.67Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
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
2108579 CIF
HKL
C9 H11 N O2P 1 21/c 16.341; 5.1594; 24.52
90; 96.05; 90
798Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108578 CIF
HKL
C9 H11 N O2P 1 21/c 16.3679; 5.1671; 24.58
90; 96.25; 90
804Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108582 CIF
HKL
C9 H11 N O2P 1 21/c 16.3399; 5.1789; 24.8
90; 96.58; 90
809Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108577 CIF
HKL
C9 H11 N O2P 1 21/c 16.305; 5.1839; 24.94
90; 96.25; 90
810Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108581 CIF
HKL
C9 H11 N O2P 1 21/c 16.3608; 5.183; 24.75
90; 96.66; 90
810.5Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2022057 CIFC H6 N O3 PP b c a8.977; 9.186; 10.003
90; 90; 90
824.9Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108601 CIF
HKL
C36 H50 Si2P -18.602; 10.085; 11.209
115.07; 102.61; 98.82
825.6Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia
Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds
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
2108594 CIF
HKL
C30 H40 O20P -17.5073; 8.0208; 14.723
77.133; 79.494; 84.408
848.29Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.
Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties
Acta Crystallographica Section B, 2020, 76
2108580 CIF
HKL
C9 H11 N O2P 1 21/c 18.171; 5.3995; 19.515
90; 92; 90
860.5Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108628 CIF
HKL
C22 H17 F4 N OP 1 21 18.317; 6.0774; 17.513
90; 103.095; 90
862.2Singla, 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
2108576 CIF
HKL
C9 H11 N O2P 1 21/c 18.24; 5.4015; 19.519
90; 91.55; 90
868Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2108625 CIF
HKL
C22 H17 F4 N OP 1 21 18.21; 6.33; 17.277
90; 102.41; 90
876.9Singla, 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
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
2108575 CIF
HKL
C9 H11 N O2P 1 21/c 18.1928; 5.4539; 20.07
90; 91.47; 90
896Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
Acta Crystallographica Section B, 2020, 76
2022058 CIFC5 H11 N4 O4 PP 1 21/n 15.8389; 19.3579; 8.0338
90; 97.203; 90
900.88Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022081 CIFC6 H15 Cl N2 O3P 21 21 215.4315; 9.8019; 17.3505
90; 90; 90
923.72Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022043 CIFC7 H13 N O5P 21 21 219.854; 9.249; 10.144
90; 90; 90
924.52Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108586 CIF
HKL
C10 H11 N O3P -17.8898; 8.5729; 14.2922
88.333; 89.646; 73.099
924.56Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Acta Crystallographica Section B, 2020, 76
2022028 CIFC7 H13 N O5P 21 21 219.853; 9.251; 10.145
90; 90; 90
924.7Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022021 CIFC7 H13 N O5P 21 21 219.866; 9.25; 10.149
90; 90; 90
926.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022029 CIFC7 H13 N O5P 21 21 219.884; 9.253; 10.155
90; 90; 90
928.7Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022011 CIFC7 H13 N O5P 21 21 219.902; 9.248; 10.166
90; 90; 90
930.9Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108585 CIF
HKL
C10 H11 N O3P 1 21/c 18.74; 10.989; 9.736
90; 90.75; 90
935Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Acta Crystallographica Section B, 2020, 76
2022062 CIFC15 H26.269 N3 O7.634P 1 21 18.121; 9.299; 12.532
90; 91.21; 90
946.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
2022064 CIFC15 H29 N5 O6P 1 21 18.741; 9.42; 11.989
90; 95.49; 90
982.6Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
2022082 CIFC17 H27 N3 O6P 1 21 18.845; 9.057; 12.364
90; 94.56; 90
987.3Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022046 CIFC18 H28 N4 O5P 1 21 19.598; 8.939; 12.17
90; 108.75; 90
988.7Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022010 CIFC6 H14 N2 O7P 21 21 219.659; 9.672; 10.739
90; 90; 90
1003.26Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022078 CIFC6 H16 N2 O6P 21 21 219.572; 10.039; 10.548
90; 90; 90
1013.6Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022063 CIFC17 H30 F N3 O9P -19.507; 9.9649; 11.0233
94.182; 100.118; 91.432
1024.57Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108612 CIF
HKL
Mo O6 Pr2I -4 c 25.696; 5.696; 31.6796
90; 90; 90
1027.83Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.
Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg
Acta Crystallographica Section B, 2020, 76
2108613 CIF
HKL
Mg0.026 Mo0.974 O5.94 Pr2I -4 c 25.6979; 5.6979; 31.7012
90; 90; 90
1029.21Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.
Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg
Acta Crystallographica Section B, 2020, 76
2022080 CIFC13 H10 N2 O2P 1 21/c 113.659; 6.256; 12.862
90; 107; 90
1051Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022020 CIFC8 H16 N2 O3 SP 1 21/c 113.089; 5.329; 15.921
90; 108.57; 90
1052.7Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108611 CIFC9 H13 N O2 S2P 1 21/n 19.8106; 10.5345; 10.4312
90; 91.787; 90
1077.54Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas
Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study
Acta Crystallographica Section B, 2020, 76
2108596 CIFC10 H8 N4 O5P 1 21/c 111.67; 11.4666; 8.494
90; 106.848; 90
1087.8Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta
Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography
Acta Crystallographica Section B, 2020, 76
2022066 CIFC10 H14 N2 O5P 21 21 214.8462; 13.901; 16.316
90; 90; 90
1099.2Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
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
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
2108597 CIF
HKL
C20 H16 N8 O10P -122.183; 12.546; 5.3092
51.074; 92.16; 97.31
1138.5Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta
Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography
Acta Crystallographica Section B, 2020, 76
2022013 CIFC12 H14 N2 O4P 21 21 215.2951; 8.1213; 27.256
90; 90; 90
1172.09Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108622 CIFC3 H18 F9 Gd O18 S3P 63/m13.7828; 13.7828; 7.3148
90; 90; 120
1203.39Janicki, Rafał; Starynowicz, Przemysław
Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding
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
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
2022038 CIFC16 H17 N O2P 1 21/n 18.5755; 10.1627; 14.2676
90; 95.249; 90
1238.21Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
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
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
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
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
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
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
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
2022040 CIFC11 H21 N3 O5P 21 21 216.825; 9.042; 21.728
90; 90; 90
1340.9Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
2022045 CIFC13 H19 N O5P 21 21 217.235; 13.056; 14.415
90; 90; 90
1361.6Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022052 CIFC6 H6 N12 O12P 1 21/n 18.789; 12.474; 13.279
90; 106.578; 90
1395.3Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022023 CIFC13 H19 N3 O6P 21 21 217.984; 9.535; 18.352
90; 90; 90
1397.1Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
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
2108619 CIF
HKL
C13 H22 N2 O5P 1 21/c 19.8441; 10.8561; 13.5205
90; 96.728; 90
1435Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie
Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer
Acta Crystallographica Section B, 2020, 76
2108610 CIF
HKL
C16 H18 O4P 1 21/c 113.1; 7.6709; 15.2881
90; 110.181; 90
1441.97Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.
Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle
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
2022056 CIFC19 H14 N2 O2P 21 21 217.875; 9.892; 18.843
90; 90; 90
1467.9Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108615 CIF
HKL
Al3 K2 O16 P3 Si ZnC 1 2/c 113.234; 13.121; 8.6581
90; 100.14; 90
1479.9Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga
Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure
Acta Crystallographica Section B, 2020, 76
2108583 CIF
HKL
Paper
C30 H44 N30 O32 V10P -111.3756; 11.5611; 14.0894
73.533; 67.176; 60.845
1481.18Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan
Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening
Acta Crystallographica Section B, 2020, 76
2108618 CIF
HKL
Ga8 Mg24 Ni16F d -3 m :211.4886; 11.4886; 11.4886
90; 90; 90
1516.4Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut
New cubic cluster phases in the Mg‒Ni‒Ga system
Acta Crystallographica Section B, 2020, 76
2022031 CIFC17 H21 N O4P 21 21 217.431; 13.769; 14.944
90; 90; 90
1529Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108609 CIF
HKL
C18 H18 O6P 1 21 111.304; 10.064; 14.496
90; 107.822; 90
1570Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.
Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle
Acta Crystallographica Section B, 2020, 76
2022014 CIFC3 H6 N6 O6P b c a11.379; 10.5694; 13.1314
90; 90; 90
1579.3Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022039 CIFC3 H6 N6 O6P b c a11.4425; 10.6106; 13.1558
90; 90; 90
1597.27Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108591 CIF
HKL
C28 H50 Cu N6 O7P -110.946; 12.502; 13.029
70.34; 79.99; 73.06
1600.5Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun
Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand
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
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
2108621 CIF
HKL
C26 H31.34 N6 Ni2 O16.67P -110.1294; 12.2011; 14.243
82.035; 74.232; 79.373
1657.7Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.
Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal
Acta Crystallographica Section B, 2020, 76
2108607 CIF
HKL
C36 H58 O4P 1 21/c 122.486; 8.8585; 8.3874
90; 96.221; 90
1660.9Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.
Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle
Acta Crystallographica Section B, 2020, 76
2108587 CIF
HKL
C9 H9 N O4P 1 21/n 111.6065; 7.3059; 20.0511
90; 99.977; 90
1674.54Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Acta Crystallographica Section B, 2020, 76
2108623 CIF
HKL
C23 H16 Ag2 N3 S16P -115.0062; 8.582; 13.3243
89.984; 91.447; 90.002
1715.4Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul
New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid
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
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
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
2108624 CIF
HKL
C23 H16 Ag2 N3 S16P -115.0831; 8.6447; 13.4755
90.012; 91.364; 89.998
1756.56Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul
New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid
Acta Crystallographica Section B, 2020, 76
2108627 CIF
HKL
C22 H17 F4 N OP 1 21/c 19.642; 13.292; 13.931
90; 99.89; 90
1758.9Singla, 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
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
2108635 CIF
HKL
C22 H17 F4 N OP 1 c 117.468; 6.2025; 16.338
90; 92.208; 90
1768.8Singla, 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
2108633 CIF
HKL
C22 H17 F4 N OP 1 21/c 19.445; 21.293; 9.59
90; 112.96; 90
1775.9Singla, 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
2108626 CIF
HKL
C22 H17 F4 N OP 1 21/c 19.705; 13.476; 13.843
90; 101.159; 90
1776.2Singla, 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
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
2108632 CIF
HKL
C22 H17 F4 N OP c a 2116.559; 17.595; 6.1048
90; 90; 90
1778.7Singla, 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
2108593 CIF
HKL
C60 H80 O46P -110.2989; 14.3586; 14.5679
115.521; 103.49; 100.116
1794.4Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.
Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties
Acta Crystallographica Section B, 2020, 76
2108595 CIF
HKL
Paper
C34 H44 Mg N6 O10 S2P 1 21/c 117.475; 8.051; 14.19
90; 109.91; 90
1877.1Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M.
The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate
Acta Crystallographica Section B, 2020, 76
2108568 CIF
HKL
C11 H9 N O SP 1 21/c 115.0288; 5.3086; 24.444
90; 99.133; 90
1925.47Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R.
The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone
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
2022069 CIFC10 H10 N4 O2P 1 21/c 110.978; 10.006; 18.488
90; 97.223; 90
2014.7Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022048 CIFC10 H10 N4 O2P 1 21/c 111.0104; 10.0398; 18.604
90; 97.32; 90
2039.77Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022075 CIFC10 H10 N4 O2P 1 21/c 111.0299; 10.0921; 18.6365
90; 97.238; 90
2057.99Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022067 CIFC10 H10 N4 O2P 1 21/c 111.047; 10.129; 18.652
90; 97.223; 90
2070.5Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108602 CIF
HKL
Paper
C21 H20 Cl N2 O3 ReP 1 21/c 17.2923; 23.44; 12.75
90; 106.337; 90
2091.4Kia, Reza; Kalaghchi, Azadeh
Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
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
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
2022047 CIFC8 H18 N2 O4 SP b c a8.3222; 9.5441; 27.0123
90; 90; 90
2145.53Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2022017 CIFC14 H11 N O2P b c a11.827; 7.875; 23.504
90; 90; 90
2189.1Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
2022009 CIFC33 H23 N OP 1 21/c 111.1055; 11.6712; 18.0627
90; 102.675; 90
2284.13Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 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
2108599 CIFC24 H22 F4 Si2P 1 21/c 16.7352; 14.8514; 23.3648
90; 94.735; 90
2329.1Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia
Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds
Acta Crystallographica Section B, 2020, 76
2108603 CIF
HKL
C23 H24.4 Cl N2 O3 ReP 1 21/c 18.2294; 36.355; 8.1035
90; 105.614; 90
2334.9Kia, Reza; Kalaghchi, Azadeh
Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
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
2108600 CIF
HKL
Paper
C24 H22 F4 Si2P 1 21/c 16.905; 14.948; 23.66
90; 94.82; 90
2433.5Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia
Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds
Acta Crystallographica Section B, 2020, 76
2022036 CIFC22 H36 N6 O7P 21 21 2110.128; 12.486; 19.507
90; 90; 90
2466.8Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108604 CIF
HKL
C25 H28 Cl N2 O3 ReP 1 21/c 19.998; 30.878; 8.209
90; 98.497; 90
2506.5Kia, Reza; Kalaghchi, Azadeh
Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
Acta Crystallographica Section B, 2020, 76
2108588 CIF
HKL
C24 H14 Cu N6 O12P 1 21/c 111.2998; 25.77; 9.3086
90; 111.894; 90
2515.1Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.
Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes
Acta Crystallographica Section B, 2020, 76
2022024 CIFC16 H11 N O3P b c a12.925; 8.273; 23.954
90; 90; 90
2561.4Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2020, 76
2108589 CIF
HKL
C52 H28 Cu2 N12 O24P 1 21/c 111.285; 26.65; 9.4293
90; 111.31; 90
2641.9Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.
Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes
Acta Crystallographica Section B, 2020, 76

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