Crystallography Open Database

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1571384 CIFC5 H6 Cl2 Cu N4P 1 21/n 18.4622; 10.6392; 9.6678
90; 99.036; 90
859.6Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571385 CIFC33 H27 F4 Ir N4 O4.25P -112.0056; 13.9227; 21.5251
84.548; 81.768; 87.722
3543.5Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571386 CIFC28.5 H19 Cl F4 Ir N4 O2.5P 1 21/c 120.1167; 16.8038; 17.1342
90; 107.127; 90
5535.1Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571387 CIFC30 H25 Cl4 Ir N4 O3P 1 21 19.3656; 16.9853; 9.5139
90; 91.2046; 90
1513.11Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571388 CIFC30 H25 Cl4 Ir N4 O2P 1 21 19.3682; 16.9395; 9.4088
90; 91.347; 90
1492.69Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571389 CIFC27 H15 F4 Ir N4 O2P -18.815; 12.0339; 22.3146
87.528; 79.542; 89.854
2325.6Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571390 CIFC31 H20 Cl2 F10 Ir N6 PP 1 21/c 19.6985; 24.7164; 13.7261
90; 93.775; 90
3283.2Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571391 CIFC32.5 H24 Cl F10 Ir N6 O0.5 PP -113.8002; 14.3504; 17.3147
72.193; 89.145; 89.584
3264.3Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571392 CIFC37 H32 Cl2 F10 Ir N6 PP -18.6227; 13.5061; 16.6738
104.272; 94.651; 90.132
1875.2Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571393 CIFC30 H22 F6 Ir N6 PP b c a10.8324; 16.0987; 31.5748
90; 90; 90
5506.3Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571551 CIFC90 H80 Cl6 Mn3 N18 O46P 1 21/n 121.266; 19.1361; 25.447
90; 90.517; 90
10355.2Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
Crystals, 2024, 14, 422
1571552 CIFC90 H80 Cl6 Mn3 N18 O46P 1 21/n 121.302; 19.101; 25.487
90; 90.354; 90
10370Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
Crystals, 2024, 14, 422
3000098 CIFB2 Ba O4R 3 c :H12.5269; 12.5269; 12.7181
90; 90; 120
1728.38Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000099 CIFB2 Ba O4R 3 c :H12.5517; 12.5517; 12.985
90; 90; 120
1771.6Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000100 CIFB2 Ba O4R 3 c :H12.5806; 12.5806; 12.7947
90; 90; 120
1753.7Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000101 CIFB2 Ba O4R 3 c :H12.5685; 12.5685; 12.7714
90; 90; 120
1747.2Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000102 CIFB2 Ba O4R 3 c :H12.582; 12.582; 12.7519
90; 90; 120
1748.3Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000103 CIFB2 Ba O4R 3 c :H12.5828; 12.5828; 12.7291
90; 90; 120
1745.4Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000104 CIFB2 Ba O4R 3 c :H12.5868; 12.5868; 12.709
90; 90; 120
1743.7Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000105 CIFB2 Ba O4R 3 c :H12.5761; 12.5761; 12.6453
90; 90; 120
1732.02Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000106 CIFB2 Ba O4R -3 c :H7.242; 7.242; 39.25
90; 90; 120
1783Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000107 CIFB2 Ba O4R -3 c :H7.227; 7.227; 39.031
90; 90; 120
1765Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000108 CIFAl2 B2 K2 O7P 3 2 18.555; 8.555; 8.443
90; 90; 120
535.14Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000109 CIFAl2 B2 K2 O7P 3 2 18.5592; 8.5592; 8.4485
90; 90; 120
536.01Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000110 CIFAl2 B2 K2 O7P 3 2 18.5852; 8.5852; 8.4855
90; 90; 120
541.64Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000111 CIFAl2 B2 K2 O7P 3 2 18.5683; 8.5683; 8.4633
90; 90; 120
538.1Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000112 CIFAl2 B2 K2 O7P 3 2 18.5843; 8.5843; 8.486
90; 90; 120
541.56Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000113 CIFAl2 B2 K2 O7P 3 2 18.5987; 8.5987; 8.5052
90; 90; 120
544.6Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000114 CIFB3 Li O5P n a 218.478; 7.398; 5.22
90; 90; 90
327.4Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000115 CIFB3 Li O5P n a 218.4386; 7.3725; 5.1954
90; 90; 90
323.22Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000116 CIFB3 Li O5P n a 218.4524; 7.3868; 5.202
90; 90; 90
324.79Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000117 CIFB3 Li O5P n a 218.4437; 7.377; 5.189
90; 90; 90
323.22Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000118 CIFB3 Li O5P n a 218.501; 7.4043; 5.211
90; 90; 90
328Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000119 CIFB3 Li O5P n a 218.446; 7.3749; 5.175
90; 90; 90
322.34Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000120 CIFB3 Li O5P n a 218.4605; 7.3809; 5.1703
90; 90; 90
322.87Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000121 CIFB3 Li O5P n a 218.4453; 7.3653; 5.1564
90; 90; 90
320.74Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000122 CIFB3 Li O5P n a 218.5109; 7.4112; 5.173
90; 90; 90
326.29Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Crystals, 2017, 7, 93
3000167 CIFAl D5 SrP b c m4.6226; 12.6213; 5.0321
90; 90; 90
293.59Sato, Toyoto; Takagi, Shigeyuki; Sorby, Magnus H.; Deledda, Stefano; Hauback, Bjorn C.; Orimo, Shin-ichi
Crystal Structural Determination of SrAlD5 with Corner-sharing AlD6 Octahedron Chains by X-ray and Neutron Diffraction
Crystals, 2018, 8, 89
3000245 CIFC18 H18 Ag2 Fe N6P 1 21/c 110.0093; 15.0039; 14.8435
90; 91.439; 90
2228.5Rodriguez Velamazan
Structural Insights into the Two-Step Spin-Crossover Compound Fe(3,4-dimethyl-pyridine)2[Ag(CN)2]2
Crystals, 2019, 316
3000295 CIFAg Cr P2 S6P 1 2/a 15.88318; 10.6214; 6.745
90; 106.043; 90
405.07Selter, Sebastian; Shemerliuk, Yuliia; Buechner, Bernd; Aswartham, Saicharan
Crystal Growth of the Quasi-2D Quarternary Compound Ag Cr P2 S6 by Chemical Vapor Transport
Crystals, 2021, 11, 500
9017428 CIFFe Se2P n n m4.804; 5.781; 3.5817
90; 90; 90
99.471Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 0.0 GPa
Crystals, 2018, 8
9017429 CIFFe Se2P n n m4.771; 5.756; 3.5663
90; 90; 90
97.937Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 1.7 GPa
Crystals, 2018, 8
9017430 CIFFe Se2P n n m4.751; 5.729; 3.5467
90; 90; 90
96.536Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 3.83 GPa
Crystals, 2018, 8
9017431 CIFFe Se2P n n m4.698; 5.667; 3.5088
90; 90; 90
93.417Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 8.1 GPa
Crystals, 2018, 8
9017432 CIFFe Se2P n n m4.603; 5.581; 3.4492
90; 90; 90
88.608Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 17.3 GPa
Crystals, 2018, 8
9017433 CIFFe Se2P n n m4.555; 5.524; 3.409
90; 90; 90
85.777Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 24.4 GPa
Crystals, 2018, 8
9017434 CIFFe Se2P n n m4.488; 5.471; 3.3734
90; 90; 90
82.83Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 32 GPa
Crystals, 2018, 8
9017435 CIFFe Se2P n n m4.404; 5.391; 3.3185
90; 90; 90
78.788Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: P = 46 GPa
Crystals, 2018, 8
9017436 CIFFe Se2P n n m4.7885; 5.7782; 3.5821
90; 90; 90
99.113Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 198.2 K, P = 0.0001 GPa
Crystals, 2018, 8
9017437 CIFFe Se2P n n m4.7893; 5.7775; 3.5795
90; 90; 90
99.045Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 148.4 K, P = 0.0001 GPa
Crystals, 2018, 8
9017438 CIFFe Se2P n n m4.7834; 5.7767; 3.5789
90; 90; 90
98.893Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 50.4 K, P = 0.0001 GPa
Crystals, 2018, 8
9017439 CIFFe Se2P n n m4.751; 5.723; 3.5501
90; 90; 90
96.527Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 197 K, P = 3.68 GPa
Crystals, 2018, 8
9017440 CIFFe Se2P n n m4.7446; 5.772; 3.5512
90; 90; 90
97.253Lavina, B.; Downs, R. T.; Sinogeikin, S.
The structure of ferroselite, FeSe2, at pressures up to 46 GPa and temperatures down to 50 K: A single-crystal micro-diffraction analysis Note: T = 116 K, P = 3.64 GPa
Crystals, 2018, 8
9017905 CIFC4 H6 N4 O3P 1 21/c 18.0004; 5.1487; 14.7501
90; 92.908; 90
606.799Xu, B.; Sung, C.; Han, B.
Crystal structure characterization of natural allantoin from edible lichen Umbilicaria esculenta Note: T = 232 K
Crystals, 2011, 1, 128-135

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