Crystallography Open Database

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2108103 CIF
HKL
Paper
C12 H46 I12 N6 O5 Sb2P 1 2/c 116.0632; 8.6414; 16.3102
90; 91.994; 90
2262.6Bujak, Maciej
Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron
Acta Crystallographica Section B, 2017, 73, 432-442
2108104 CIF
HKL
Paper
C4 H20 I8 N2 O4 Sb2P 1 21/c 17.4437; 13.0949; 13.7941
90; 95.161; 90
1339.12Bujak, Maciej
Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron
Acta Crystallographica Section B, 2017, 73, 432-442
2108105 CIF
HKL
Paper
C4 H20 I8 N2 O4 Sb2P 1 21/c 17.31459; 12.9482; 13.8097
90; 94.56; 90
1303.79Bujak, Maciej
Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron
Acta Crystallographica Section B, 2017, 73, 432-442
2108106 CIF
HKL
Paper
C4 H12 I4 N2P -16.5154; 7.4946; 8.1299
64.759; 68.019; 69.5
324.27Bujak, Maciej
Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron
Acta Crystallographica Section B, 2017, 73, 432-442
2108107 CIF
HKL
Paper
C4 H12 I4 N2P -16.4948; 7.4032; 8.0819
64.087; 67.276; 69.593
314.73Bujak, Maciej
Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron
Acta Crystallographica Section B, 2017, 73, 432-442
2108108 CIF
HKL
Paper
C30 H48 N6 O11P -18.363; 9.394; 21.648
78.362; 88.664; 83.547
1655.2Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108109 CIF
HKL
C30 H46 N6 O10P 1 21/n 19.0367; 10.6221; 18.022
90; 102.661; 90
1687.8Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108110 CIFC30 H48 N6 O11P -18.3488; 9.356; 21.546
78.286; 88.61; 83.572
1637.6Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108111 CIFC30 H46 N6 O10P 1 21/n 19.02833; 10.6182; 18.0158
90; 102.62; 90
1685.35Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108112 CIFC30 H48 N6 O11P -18.3412; 9.356; 21.5561
78.318; 88.636; 83.546
1636.96Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108113 CIFC30 H46 N6 O10P 1 21/n 19.0297; 10.6234; 18.0121
90; 102.595; 90
1686.25Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Acta Crystallographica Section B, 2017, 73, 399-412
2108114 CIF
HKL
Paper
Cu0.966 Pb13.196 S24 Sb6.804P n m a24.0549; 4.1291; 11.3361
90; 90; 90
1126Bindi, Luca; Petříček, Václav; Biagioni, Cristian; Plášil, Jakub; Moëlo, Yves
Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb~13~Sb~7~S~24~
Acta Crystallographica Section B, 2017, 73, 369-376
2108115 CIF
HKL
Paper
C24 H29 F4 I N2 OP -17.4374; 10.2935; 16.536
105.237; 101.641; 95.607
1181Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo
Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study
Acta Crystallographica Section B, 2017, 73, 227-233
2108116 CIF
HKL
C24 H29 F4 I N2 OP 1 21/c 18.5802; 33.663; 8.752
90; 109.255; 90
2386.5Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo
Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study
Acta Crystallographica Section B, 2017, 73, 227-233
2108117 CIF
HKL
Paper
C3 H14 N2 O4 S2P 21 21 218.4086; 9.787; 11.0477
90; 90; 90
909.17Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108118 CIF
HKL
Paper
C3 H14 N2 O4 S2P 21 21 218.3714; 9.7607; 10.9874
90; 90; 90
897.79Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108119 CIF
HKL
Paper
C3 H14 N2 O4 S2P 1 21/n 115.4097; 8.0868; 15.4133
90; 108.249; 90
1824.1Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108120 CIF
HKL
Paper
C4 H14 N2 O3 S2P -16.0538; 8.5273; 9.3869
73.623; 82.681; 84.207
460.05Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108121 CIF
HKL
Paper
C5 H16 N2 O3.5 S2P 43 21 211.7872; 11.7872; 16.2851
90; 90; 90
2262.6Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108122 CIF
HKL
Paper
C6 H18 N2 O3 S2P -110.4922; 11.1455; 11.7015
62.299; 74.938; 74.082
1150.9Brozdowska, Agnieszka; Chojnacki, Jarosław
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Acta Crystallographica Section B, 2017, 73, 507-518
2108123 CIF
HKL
Paper
C42 H18 F12 I6 N2 S2P -15.9807; 14.139; 14.2774
68.516; 81.348; 86.09
1110.53Wang, Hui; Jin, Wei Jun
Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions
Acta Crystallographica Section B, 2017, 73, 210-216
2108124 CIF
HKL
Paper
C10 H8 O8 ZnC 1 2/c 115.3546; 5.8885; 11.9905
90; 100.762; 90
1065.06Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin
Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid
Acta Crystallographica Section B, 2017, 73, 715-721
2108125 CIF
HKL
C26 H22 N2 O14 Zn2P b c a16.1578; 16.5129; 21.4877
90; 90; 90
5733.2Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin
Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid
Acta Crystallographica Section B, 2017, 73, 715-721
2108126 CIF
HKL
C18 H24 Cd N2 O9P 1 21/c 110.9131; 11.3385; 17.4385
90; 94.215; 90
2151.97Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin
Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid
Acta Crystallographica Section B, 2017, 73, 715-721
2108127 CIF
HKL
C10 H16 Co N0 O12P -15.5872; 6.6969; 10.5753
77.217; 74.884; 70.434
356.02Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin
Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid
Acta Crystallographica Section B, 2017, 73, 715-721
2108128 CIF
HKL
Paper
C12 H29 Br2 Ca O15C 1 2 116.1449; 7.8881; 11.4702
90; 128.842; 90
1137.75Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola
Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study
Acta Crystallographica Section B, 2017, 73, 737-743
2108129 CIF
HKL
C12 H29 Br2 O15 SrC 1 2 116.439; 8.024; 11.1931
90; 128.142; 90
1161.2Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola
Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study
Acta Crystallographica Section B, 2017, 73, 737-743
2108130 CIF
HKL
Paper
C7 H6 O2 SP 1 21/c 17.84809; 5.89857; 14.6898
90; 100.338; 90
668.99Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru
Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
Acta Crystallographica Section B, 2017, 73, 626-633
2108131 CIF
HKL
C7 H6 O2 SP 1 21/n 14.7811; 5.7441; 25.353
90; 94.49; 90
694.1Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru
Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
Acta Crystallographica Section B, 2017, 73, 626-633
2108132 CIF
HKL
C7 H6 O2 SP -13.863; 6.0337; 14.4721
91.302; 93.062; 92.925
336.29Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru
Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
Acta Crystallographica Section B, 2017, 73, 626-633
2108133 CIF
HKL
Paper
C18 H12 N6 Ni S4P -17.446; 8.8942; 9.2799
114.992; 94.904; 108.68
509.94Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108134 CIF
HKL
C13 H6 N5 Ni S4P 1 21/c 116.1805; 6.3567; 17.0872
90; 116.837; 90
1568.2Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108135 CIF
HKL
C18 H12 Cu N6 S4P -17.5458; 9.0111; 9.2574
115.334; 95.223; 108.563
520.01Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108136 CIF
HKL
C13 H6 Cu N5 S4P 1 21/c 117.418; 6.1838; 18.165
90; 126.93; 90
1564Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108137 CIF
HKL
C18 H12 N6 Ni S4P -17.4307; 8.9072; 9.2445
115.167; 94.727; 108.525
507.94Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108138 CIF
HKL
C13 H6 N5 Ni S4P 1 21/c 116.0654; 6.3464; 17.0333
90; 116.606; 90
1552.77Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Acta Crystallographica Section B, 2017, 73, 634-642
2108139 CIF
HKL
Paper
C13 H15 Co N2 O7P 1 21/c 112.655; 7.6693; 15.934
90; 106.636; 90
1481.7Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.
Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction
Acta Crystallographica Section B, 2017, 73, 669-674
2108140 CIF
HKL
C15 H17 Co N2 O6P 1 21/c 112.899; 7.638; 16.085
90; 108.337; 90
1504Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.
Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction
Acta Crystallographica Section B, 2017, 73, 669-674
2108141 CIF
HKL
C15 H15 Co N2 O5P 1 21/c 112.631; 7.5996; 16.109
90; 109.223; 90
1460.1Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.
Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction
Acta Crystallographica Section B, 2017, 73, 669-674
2108142 CIF
Paper
Al2 Mg3 O12 Si3I a -3 d11.4405; 11.4405; 11.4405
90; 90; 90
1497.39Destro, Riccardo; Ruffo, Riccardo; Roversi, Pietro; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo
Anharmonic motions <i>versus</i> dynamic disorder at the Mg ion from the charge densities in pyrope (Mg~3~Al~2~Si~3~O~12~) crystals at 30K: six of one, half a dozen of the other
Acta Crystallographica Section B, 2017, 73, 722-736
2108143 CIF
HKL
Paper
C28 H38 N4 O4 S2P 1 21/a 19.34; 19.482; 8.634
90; 115.13; 90
1422.35Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean-Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed
When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical
Acta Crystallographica Section B, 2017, 73, 544-549
2108144 CIFC16 H10 O2P 1 21/n 18.8423; 12.2033; 9.1817
90; 92.78; 90
989.59Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108145 CIFC16 H10 O2P 1 21/n 18.7168; 11.8642; 8.8601
90; 92.569; 90
915.37Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108146 CIFC16 H10 O2P 1 21/n 18.6563; 11.7038; 8.714
90; 92.652; 90
881.88Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108147 CIFC16 H10 O2P 1 21/n 18.5923; 11.5463; 8.584
90; 92.826; 90
850.58Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108148 CIFC16 H10 O2P 1 21/n 18.5652; 11.4704; 8.5109
90; 92.95; 90
835.06Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108149 CIFC16 H10 O2P 1 21/n 18.6187; 11.5861; 8.6105
90; 92.788; 90
858.8Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Acta Crystallographica Section B, 2017, 73, 584-597
2108150 CIF
Paper
C9 H12 K N2 O9 PP 21 21 218.063; 10.4358; 16.0092
90; 90; 90
1347.08Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof
Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling
Acta Crystallographica Section B, 2017, 73, 550-564
2108151 CIFC9 H12 K N2 O9 PP 21 21 218.0754; 10.387; 16
90; 90; 90
1342.1Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof
Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling
Acta Crystallographica Section B, 2017, 73, 550-564
2108152 CIFC9 H12 K N2 O9 PP 21 21 218.0778; 10.4023; 16.0137
90; 90; 90
1345.59Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof
Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling
Acta Crystallographica Section B, 2017, 73, 550-564

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