Crystallography Open Database

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2107277 CIF
HKL
Paper
C24 H16 N4P 1 21/n 124.2412; 10.4907; 15.0278
90; 106.656; 90
3661.3Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo
A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine
Acta Crystallographica Section B, 2015, 71, 805-813
2107278 CIF
HKL
Paper
C24 H16 N4P 1 21/c 112.2957; 10.5239; 14.925
90; 107.508; 90
1841.81Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo
A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine
Acta Crystallographica Section B, 2015, 71, 805-813
2107279 CIF
HKL
Paper
C24 H16 N4P 1 21/c 112.3277; 10.5211; 14.9441
90; 107.638; 90
1847.15Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo
A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine
Acta Crystallographica Section B, 2015, 71, 805-813
2107280 CIF
Paper
Br K O3R 3 m :H6.0104; 6.0104; 8.162
90; 90; 120
255.35Santamaría-Pérez, David; Chulia-Jordan, Raquel; Rodríguez-Hernández, Placida; Muñoz, Alfonso
Crystal behavior of potassium bromate under compression
Acta Crystallographica Section B, 2015, 71, 798-804
2107281 CIF
HKL
Paper
C30 H54 B Br F4 N2 O2 P2 RuP -110.7965; 12.2449; 13.7452
104.778; 91.462; 108.35
1656.57Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo
Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
Acta Crystallographica Section B, 2015, 71, 788-797
2107282 CIF
HKL
C30 H54 B Br F4 N2 O2 P2 RuP -110.7862; 12.2712; 13.7402
104.562; 91.987; 108.301
1658.37Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo
Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
Acta Crystallographica Section B, 2015, 71, 788-797
2107283 CIF
Paper
Mn2 Si3.5I 41/a m d :25.5235; 5.5235; 4.3634
90; 90; 90
133.123Akselrud, L.; Cardoso Gil, R.; Wagner-Reetz, M.; Grin, Yu.
Disorder in the composite crystal structure of the manganese `disilicide' MnSi~1.73~ from powder X-ray diffraction data
Acta Crystallographica Section B, 2015, 71, 707-712
2107284 CIF
HKL
Li10.35 P1.65 S12 Si1.35P 42/n m c :18.6439; 8.6439; 12.50773
90; 90; 90
934.54Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107285 CIF
HKL
Li10.35 P1.65 S12 Si1.35P 42/n m c :18.68385; 8.68385; 12.55589
90; 90; 90
946.83Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107286 CIF
HKL
Li10.35 P1.65 S12 Si1.35P 42/n m c :18.76517; 8.76517; 12.67003
90; 90; 90
973.416Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107287 CIF
HKL
Li9.81 P2.19 S12 Sn0.81P 42/n m c :18.70054; 8.70054; 12.6861
90; 90; 90
960.33Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107288 CIF
HKL
Li9.81 P2.19 S12 Sn0.81P 42/n m c :18.73764; 8.73764; 12.7166
90; 90; 90
970.866Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107289 CIF
HKL
Li9.81 P2.19 S12 Sn0.81P 42/n m c :18.81049; 8.81049; 12.79398
90; 90; 90
993.129Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji
Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure
Acta Crystallographica Section B, 2015, 71, 727-736
2107290 CIF
HKL
Paper
B2 VP 6/m m m2.9977; 2.9977; 3.056
90; 90; 120
23.783Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri
On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~
Acta Crystallographica Section B, 2015, 71, 777-787
2107291 CIF
HKL
Paper
B VC m c m3.0616; 8.0495; 2.9733
90; 90; 90
73.275Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri
On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~
Acta Crystallographica Section B, 2015, 71, 777-787
2107292 CIF
HKL
Paper
B4 V3I m m m2.9821; 3.0601; 13.2251
90; 90; 90
120.686Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri
On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~
Acta Crystallographica Section B, 2015, 71, 777-787
2107293 CIF
HKL
Paper
Cs F7 Y2P n n a13.6028; 12.3072; 7.8426
90; 90; 90
1312.9McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107294 CIF
HKL
F7 Rb Sm2P n n a13.9359; 12.2412; 7.9329
90; 90; 90
1353.3McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107295 CIF
HKL
Cs F7 Gd2P n n a13.828; 12.415; 7.9681
90; 90; 90
1367.9McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107296 CIF
HKL
F10 K Y3F m -3 m11.5439; 11.5439; 11.5439
90; 90; 90
1538.4McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107297 CIF
HKL
F10 Rb Y3P 63 m c8.1976; 8.1976; 13.384
90; 90; 120
778.9McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107298 CIF
HKL
F10 Rb Sm3F m -3 m11.8576; 11.8576; 11.8576
90; 90; 90
1667.2McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107299 CIF
HKL
F10 Gd3 RbP 63 m c8.354; 8.354; 13.649
90; 90; 120
824.9McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107300 CIF
HKL
F10 K Lu3P 63 m c8.042; 8.042; 13.154
90; 90; 120
736.7McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.
Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides
Acta Crystallographica Section B, 2015, 71, 768-776
2107479 CIF
HKL
Paper
Cr Fe O3R -3 :H5.077; 5.077; 13.9621
90; 90; 120
311.67Pérez-Cruz, María Ana; Elizalde-González, María de la Paz; Escudero, Roberto; Bernès, Sylvain; Silva-González, Rutilo; Reyes-Ortega, Yasmi
At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO~3~
Acta Crystallographica Section B, 2015, 71, 555-561
2107480 CIF
Paper
C23 H41 Fe N3 O2 P2P 1 1 21/b31.781; 18.012; 18.262
90; 90; 90.004
10454Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
Acta Crystallographica Section B, 2015, 71, 524-534
2107481 CIF
Paper
C14 H25 Br2 Fe N3 O P2P 1 21/n 19.2939; 11.7224; 18.307
90; 94.999; 90
1986.9Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
Acta Crystallographica Section B, 2015, 71, 524-534
2107482 CIF
Paper
C46 H55 Cl2 Fe N3 O5 P2P 19.3389; 10.3155; 24.3224
96.277; 92.393; 90.009
2327Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
Acta Crystallographica Section B, 2015, 71, 524-534
2310153 CIF
HKL
Paper
C32 H36 N8 O7 SP -18.4454; 10.9223; 18.4436
90.268; 94.002; 106.255
1628.78van de Streek, Jacco
Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 89-94
2310154 CIF
HKL
Paper
As39.51 Pb6.13 S136 Sb41.51 Tl16.85P 18.5197; 42.461; 16.293
83.351; 90.958; 84.275
5823Biagioni, Cristian; Moëlo, Yves; Favreau, Georges; Bourgoin, Vincent; Boulliard, Jean Claude
Structure of Pb-rich chabournéite from Jas Roux, France.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 81-88
2310155 CIF
HKL
Paper
C0.6 O49.2 Si24P 1 21/n 113.376; 20.111; 19.878
90; 90.003; 90
5347.3Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310156 CIF
HKL
Paper
C0.14 O48.27 Si24P 1 21/n 113.383; 20.118; 19.887
90; 90.049; 90
5354.4Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310157 CIF
HKL
Paper
C0.6 O49.2 Si24P 1 21/n 113.388; 20.132; 19.902
90; 90.04; 90
5364.1Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310158 CIF
HKL
Paper
C1.1 O50.2 Si24P 1 21/n 113.383; 20.121; 19.881
90; 90.057; 90
5353.5Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310159 CIF
HKL
Paper
C1.1 O48.5 Si24P 1 21/n 113.386; 20.106; 19.881
90; 90.02; 90
5350.8Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310160 CIF
HKL
Paper
C2 O49 Si24P 1 21/n 113.381; 20.107; 19.875
90; 90.023; 90
5347.4Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310161 CIF
HKL
Paper
C0.4 O48.2 Si24P 1 21/n 113.383; 20.108; 19.877
90; 90.003; 90
5349Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310162 CIF
HKL
Paper
C0.5 O48.2 Si24P 1 21/n 113.385; 20.11; 19.881
90; 90.041; 90
5351.4Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu
Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 112-118
2310163 CIF
HKL
Paper
C4 H16 Ca O12P 21 21 27.739; 12.803; 5.829
90; 90; 90
577.551Ventruti, Gennaro; Scordari, Fernando; Bellatreccia, Fabio; Della Ventura, Giancarlo; Sodo, Armida
Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 68-73
2310766 CIF
Paper
C18 H10 Cl2 N2 O4P 1 21 112.372; 3.7649; 16.831
90; 107.789; 90
746.49Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas
Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 228-234
2310767 CIF
Paper
B3.041 O10.479 Si0.959 Sr4P n m a12.2774; 3.9006; 5.4091
90; 90; 90
259.038Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav
Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 489-497
2310768 CIF
Paper
B3.376 O10.312 Si0.624 Sr4P n m a12.178; 3.8801; 5.387
90; 90; 90
254.55Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav
Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 489-497
2310769 CIF
Paper
B3.704 O10.148 Si0.296 Sr4P n m a12.089; 3.8635; 5.378
90; 90; 90
251.184Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav
Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 489-497
2310780 CIF
Paper
Bi0.097 Fe1.049 O2.585 Pb0.856I 1 2/m 13.93492; 3.93193; 4.00171
90; 92.603; 90
61.85Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 127-143
2310781 CIF
Paper
Bi0.195 Fe1.046 O2.633 Pb0.763I 1 2/m 13.92822; 3.92661; 4.05202
90; 92.209; 90
62.454Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 127-143
2310782 CIF
Paper
Bi0.292 Fe1.042 O2.675 Pb0.671I 1 2/m 13.92131; 3.91951; 4.09255
90; 91.913; 90
62.866Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 127-143
2310783 CIF
Paper
Bi0.428 Fe1.034 O2.736 Pb0.541I 1 2/m 13.9146; 3.91271; 4.13775
90; 91.554; 90
63.353Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 127-143
2310784 CIF
Paper
Bi0.545 Fe1.027 O2.783 Pb0.428I 1 2/m 13.90908; 3.90585; 4.16564
90; 91.318; 90
63.585Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 127-143
2310785 CIF
Paper
Al4.8 O9.6 Si1.2P b a m7.5911; 7.6924; 2.8899
90; 90; 90
168.752Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.
The modulated average structure of mullite.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 358-368
2310786 CIF
Paper
Al4.78 O9.61 Si1.22P b a m7.5757; 7.6651; 2.885
90; 90; 90
167.528Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.
The modulated average structure of mullite.
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2015, 71, 358-368

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