Showing papers in "Zeitschrift Fur Kristallographie-new Crystal Structures in 2012"

Crystal structure of 3-(4-bromophenyl)-4-(4-chloro-phenylamino)furan-2(5H)-one, C16H11BrClNO2

Abstract: C16H11BrClNO2, orthorhombic, Fdd2 (no. 43), a = 25.301(1)Å, b = 51.746(2) Å, c = 4.5806(2) Å, V = 5997.0 Å, Z = 16, Rgt(F) = 0.031, wRref(F ) = 0.066, T = 296 K.

Crystal structure of 3-(3-bromophenyl)-4-(3,5-dichlorophenylamino) furan-2(5H)-one, C16H10BrCl2NO2

Abstract: C16H10BrCl2NO2, orthorhombic, P212121 (no. 19), a = 7.6061(6) Å, b = 9.4475(8) Å, c = 21.693(2) Å, V = 1558.8 Å, Z = 4, Rgt(F) = 0.039, wRref(F ) = 0.089, T = 296 K.

Crystal structure of bis(3-ethoxy-4-hydroxybenzaldehyde) O,O'-(butane-1,4-diyl)dioxime, C22H28N2O6

Abstract: C22H28N2O6, monoclinic, P121/c1 (no. 14), a = 5.2239(4) Å, b = 14.573(1) Å, c = 29.272(2) Å, ) = 92.714(1)°, V = 2225.9 Å, Z = 4, Rgt(F) = 0.060, wRref(F ) = 0.136, T = 298 K.

Crystal structure of 1-(4-{[(E)-5-bromo-2-hydroxybenzylidene]- amino}phenyl)ethanone oxime, C15H13BrN2O2

Abstract: C15H13BrN2O2, monoclinic, P121/c1 (no. 14), a = 15.723(2) Å, b = 13.965(1) Å, c = 6.1959(4) Å, ) = 96.096(1)°, V = 1352.7 Å, Z = 4, Rgt(F) = 0.039, wRref(F ) = 0.089, T = 298 K.

Crystal structure of barium oxonitridophosphate, Ba3P6O6N8

Abstract: Ba3N8O6P6, trigonal, P3 (no. 147), a = 7.40227(9) A, c = 6.3144(1) A, V = 299.6 A3, Z = 1, R(I) = 0.008, R(P) = 0.041, T = 297(2) K.

Crystal structure of aqua(benzene-1,3,5-tricarboxylato)-lutetium(III), Lu(H2O)(C9H3O6)

Abstract: C9H5LuO7, tetragonal, P4122 (no. 91), a = 10.225(1) Å, c = 14.369(3) Å, V = 1502.1 Å, Z = 8, Rgt(F) = 0.036, wRref(F ) = 0.125, T = 293 K. Source of material A clear solution of Lu(NO3)3 $ nH2O (40 mg, 0.10 mmol), 1,3,5benzenetricarboxylic acid (H3BTC, 20 mg, 0.10 mmol), DMF (10 ml) and H2O (4 ml) was left at 85 °C for 10 hours to give colorless rod-shaped crystals. They were washed with 10 mL methanol three times and dried in air (yield 65 %, based on H3BTC). The samples were stable in air and insoluble in common organic solvents such as acetone, methanol, ethanol, dichloromethane and DMF. Experimental details The Flack parameter is –0.08(5). Water H atoms have not been included in the refinement. Discussion In the title crystal structure, each rare earth metal Lu is coordinated by six oxygen atoms from six ligands and one terminal coordinated water molecule, and each BTC ligand coordinates six Lu with dimonodentate mode. Lu connect with each other through carboxylates to form one-dimensional chiral lines along [001] direction, which can be defined as rod SBUs (second building units). Each rod SBU connects to others through BTC ligands along [100] and [010] directions to further construct three-dimensional frameworks. There are one-dimensional circular channels (approximately 6 \" 6 Å) in the frameworks along the [001] direction, after the terminal coordinated water molecules have been removed. Z. Kristallogr. NCS 227 (2012) 91-92 / DOI 10.1524/ncrs.2012.0041 91 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless rod, size 0.3 \" 0.3 \" 0.8 mm Wavelength: Mo K, radiation (0.71073 Å) /: 65.87 cm Diffractometer, scan mode: Bruker APEX-II CCD, #/& 2-max: 56.6° N(hkl)measured, N(hkl)unique: 9550, 1787 Criterion for Iobs, N(hkl)gt: Iobs > 2 *(Iobs), 1630 N(param)refined: 80 Programs: SHELXS-97, SHELXL-97 [2] Table 1. Data collection and handling. H(3) 8d 1.079 0.4415 0.129 0.027 H(5) 4a 1 0.1000 0 0.026 Table 2. Atomic coordinates and displacement parameters (in Å). Atom Site x y z Uiso _____________ * Correspondence author (e-mail: lizhongyue@hpu.edu.cn) Lu(1) 4c 1.14819(3) 2–x 8 0.0174(2) U11 0.0116(2) #0.0016(2) 0.0001(2) U13 C(1) 4a 1 0.613(1) 0 0.030(7) 0.015(6) 0.028(7) 0 #0.006(6) 0 C(2) 4a 1 0.463(1) 0 0.041(8) 0.008(6) 0.024(7) 0 #0.008(6) 0 C(3) 8d 1.047(1) 0.3959(9) 0.0779(7) 0.034(5) 0.018(4) 0.015(4) 0.004(4) #0.007(4) #0.001(3) C(4) 8d 1.044(1) 0.259(1) 0.0781(6) 0.037(6) 0.016(5) 0.018(4) 0.000(4) #0.002(4) 0.002(4) C(5) 4a 1 0.191(1) 0 0.034(8) 0.017(6) 0.015(6) 0 #0.009(6) 0 C(6) 8d 1.089(1) 0.181(1) 0.1613(7) 0.024(5) 0.024(5) 0.021(4) 0.006(4) #0.005(4) 0.002(4) O(1) 8d 1.0732(9) 0.6665(7) 0.0581(6) 0.057(6) 0.019(4) 0.035(4) #0.003(4) #0.016(4) #0.006(3) Table 3. Atomic coordinates and displacement parameters (in Å). Atom Site x y z U11 U22 U33 U12 U13 U23

Crystal structure of Mn(II)(H2O)(2,13-dimethyl-3,6,9,12,18-pentaazabicyclo[ 12.3.1]octadeca-1(18),2,12,14,16-pentaene)-bis-(maleonitriledithiolate) nickel(II), C23H25MnN9NiOS4

Abstract: Abstract C23H25MnN9NiOS4, monoclinic, P21/c (no. 14), a = 19.48(1) Å, b = 7.462(4) Å, c = 21.41(1) Å, β = 109.824(8)°, V = 2928.6 Å3, Z = 4, Rgt(F) = 0.0811, wRref(F2) = 0.2123, T = 293 K.

Crystal structure of catena-diaqua(5-methoxyisophthalate) [1,2-bis-(imidazol-1'-yl)ethane]-cadmium(II)-water(1:1), C13H17CdN2O8

Abstract: C13H17CdN2O8, triclinic, P1 (no. 2), a = 9.230(1) A, b = 10.191(1) A, c = 10.248(1) A, 5 = 65.699(1)°, 4 = 65.896(1)°, 3 = 79.459(1)°, V = 801.8 A, Z = 2, Rgt(F) = 0.0203, wRref(F ) = 0.0490, T = 296 K.

Crystal structure of (Z)-N'-[amino(pyridin-2-yl)-methylene]-2-hydroxybenzohydrazide, C13H12N4O2

Abstract: Abstract C13H12N4O2, monoclinic, Cc (no. 9), a = 8.749(4) Å, b = 17.707(8) Å, c = 8.005(4) Å, β = 102.751(5)°, V = 1209.5 Å3, Z = 4, Rgt(F) = 0.0270, wRref(F2) = 0.0701, T = 296 K

Crystal structure of yttrium iron aluminium (1/2/10), YFe2Al10

Abstract: YFe2Al10 ,o rthorhombic, Cmcm (no. 63), a =8 .9654(2) A, b =1 0.1578(3) A, c =9 .0110(3) A, V =8 20.6 A 3 , Z =4 , Rgt(F) =0 .018, wRref(F 2 ) =0 .034, T =2 95 K.

Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methylimdazol)} di-iodidocadmium(II), [Cd(C11H11N5)2I2], C22H22CdI2N10

Abstract: Abstract C22H22CdI2N10, monoclinic, P21/c (no. 14), a = 7.456(2) Å, b = 27.667(6) Å, c = 13.607(3) Å, β = 104.44(3)°, V = 2718.2 Å3, Z = 4, Rgt(F) = 0.0464, wRref(F2) = 0.0938, T = 293 K.

Crystal structure of 1-(2-methoxyphenyl)-2-(1,2-dimethylindol-3-yl)- 3,3,4,4,5,5-hexafluorocyclopent-1-ene, C22H17F6NO

Abstract: C22H17F6NO, triclinic, P1 (no. 2), a = 8.9012(7) Å, b = 10.8414(9) Å, c = 11.831(1) Å, * = 92.029(1)°, ) = 111.222(1)°, ' = 109.585(1)°, V = 986.7 Å, Z = 2, Rgt(F) = 0.056, wRref(F ) = 0.183, T = 296 K.

Crystal structure of catena-[dichlorido-μ2-4,4’-dithiodipyridine-κ2N:N’- zinc(II)], C10H8Cl2N2S2Zn

Abstract: Abstract C10H8Cl2N2S2Zn, monoclinic, C2/c (no. 15), a = 12.317(2) Å, b = 9.868(2) Å, c = 10.947(2) Å, β = 92.37(2)°, V = 1329.3 Å3, Z = 4, Rgt(F) = 0.036, wRref(F2) = 0.132, T = 110 K.

Crystal structure of iodobis(1,10-phenanthroline-k2N,N′)-copper(II) iodo-(μ2-iodo)copper(I) — octasulfur (2:1), [CuI(C12N2H8)2]2[Cu2I4] · S8

Abstract: C24H16Cu2I3N4S4, orthorhombic, Pccn (no. 56), a = 23.109(6) Å, b = 15.246(4) Å, c = 17.005(4) Å, V = 5991.2 Å, Z = 8, Rgt(F) = 0.077, wRref(F ) = 0.232, T = 293 K.

Synthesis and crystal structure of a new mercury(II) complex with imino nitroxide radical, C30H38Cl6Hg3N8O2

Abstract: C30H38Cl6Hg3N8O2, triclinic, P1 (no. 2), a = 7.3649(5) A, b = 11.4075(8) A, c = 13.0120(9) A, 1 = 100.454(1)°, / = 102.089(1)°, . = 103.229(1)°, V = 1010.0 A, Z = 1, Rgt(F) = 0.0202, wRref(F ) = 0.0502, T = 291 K.

Crystal structure of bis(bis(2-ammonioethyl)amine) benzene-1,2,4,5- tetracarboxylate hexahydrate, (C4H15N3)2(C10H2O8) , 6H2O

Abstract: C18H44N6O14 ,t riclinic, P1 (no. 2), a =9 .973(2) A, b =1 1.376(2) A, c =1 3.675(3) A, * =1 01.53(3)°, ) =9 9.54(3)°, ’ =1 12.05(3)°, V =1 358.6 A 3

Crystal structure of 2-aminoethylammonium tris-(1,2-ethanediamine) zinc(II)tetraselenoantimonate(V), (C2H9N2)[Zn(C2H8N2)3][SbSe4], C8H33N8SbSe4Zn

Abstract: C8H33N8SbSe4Zn, triclinic, P1 (no. 2), a = 8.8100(2) A, b = 9.6324(2) A, c = 14.2606(4) A, 1 = 104.963(2)°, / = 92.574(2)°, . = 109.713(3)°, V = 1089.0 A, Z = 2, Rgt(F) = 0.0274, wRref(F ) = 0.0711, T = 150 K.

Crystal structure of 2-(3,5-dichloro-2-hydroxyphenyl)-4-methyl- 1,2-dihydroquinazoline 3-oxide, C15H12Cl2N2O2

Abstract: C15H12Cl2N2O2, monoclinic, P121/c1 (no. 14), a = 10.783(1) Å, b = 14.626(1) Å, c = 9.7936(7) Å, ) = 116.877(1)°, V = 1377.8 Å, Z = 4, Rgt(F) = 0.035, wRref(F ) = 0.11, T = 298 K.

Crystal structure of catena-[(μ2-5-methylisophthalato)(μ2-1,3-bis-(1,2,4- triazol-1-yl)propane)]zinc(II)dihydrate, [Zn(C9H6O4)(C7H10N6)]·2H2O, C16H20N6O6Zn

Abstract: C16H20N6O6Zn, monoclinic, P21/c (no. 14), a = 9.534(1) A, b = 21.463(3) A, c = 10.158(1) A, / = 110.980(1)°, V = 1940.8 A, Z = 4, Rgt(F) = 0.0331, wRref(F ) = 0.0804, T = 296 K. Source of material 1,3-bis-(1,2,4-triazol-1-yl)propane (btp, 14 mg, 0.1mmol), 5methyl isophthal ic acid (H2mip, 18 mg, 0.1mmol) , Zn(OAc)2·2H2O (22 mg, 0.1mmol) and KOH (5.6 mg, 0.1mmol) were added to water (12 ml) in a Teflon-lined stainless steel vessel. The mixture was heated at 433 K for 3 d, and then slowly cooled down to room temperature. Colourless block-shaped crystals of the title complex were obtained.

Crystal structure of bis-(1-(2-(diethylamino)ethyl)-3-methylimidazolin-2- ylidene) di-silver(I) bis-(triflimide), Ag2[C10H19N3]2[C2F6NO4S2]2, C24H38Ag2F12N8O8S4

Abstract: C24H38Ag2F12N8O8S4, triclinic,P1 (no. 2), a = 9.4438(4) A, b = 9.8561(3) A, c = 12.0065(4) A,5 = 101.606(2)°, 4 = 93.366(2)°, 3 = 92.789(2)°,V = 1090.7 A , Z = 1, Rgt(F) = 0.0347, wRref(F ) = 0.0837, T = 233 K. Source of material The title compound was synthesized by stirring 1-(2-(diethylamino)ethyl)-3-methylimidazolium triflimide [1] and silver oxide in methanol. After filtration, single crystals were grown from the solution at -20°C. Experimental details In the present case, the asymmetric unit contains one half molecule of the dicationic Ag complex and two half units of the triflimide anions. The two triflimide molecules are located near an inversion centre and are disordered in a way which is not consistent with the symmetry operation of the inversion. For the first anion, we have a 1:1 disorder with split atom positions for O1, O2, F1, F2, F3 andO1A,O2A, F1A, F2A, F3A. The nitrogen atom N4 lies near an inversion centre (occupancy 0.5). The complete anion is generated in two ways: S1–C11–O1–O2– F1–F2–F3–N4 connected with the inverted coordinates of S1–C11–O1A–O2A–F1A–F2A–F3A, or S1–C11–O1A–O2A– F1A–F2A–F3A connected with the inverted coordinates of N4–S1–C11–O1–O2–F1–F2–F3. The second anion shows even more disorder: one identical to the first anion, the second due to additional splitting of the SandC-positions. Thus, four positions are possible. The occupancies are 0.75 for S2 andC12; 0.5 forN5, O3, O4, F4, F5, and F6; and 0.25 for O3A, O4A, F4A, F5A, F6A, S3, C13, O5, O6, F7, F8, and F9. With the exception of S3, the atoms of the minor component were refined isotropically. Cation and anions are shown separately for clarity.

Crystal structure of catena-monoaqua(5-tert-butylisophthalate)- cadmium(II)-[1,4-bis-(2-methyl-imidazol-1-yl)butane]-hydrate (1:1:2), [Cd(C12H13O4)(C12H12O4)(H2O)]·(C12H20N4)0.5·2H2O, C30H41CdN2O11

Abstract: C30H41CdN2O11 ,t riclinic, P1 (no. 2), a =1 0.266(2) A, b =1 1.907(2) A, c =1 4.989(2) A, 5 =1 04.822(1)°, 4 =1 08.566(1)°, 3 =9 5.923(2)°, V =1 644.6 A 3 , Z =2 , Rgt(F) =0 .0307, wRref(F 2 ) =0 .0814, T =2 96 K.

Crystal structure of hendecaytterbium ditin octabismuthide, Bi8Sn2Yb11

Abstract: Abstract Bi8Sn2Yb11, tetragonal, I4/mmm (no. 139), a = 12.108(2) Å, c = 17.516(4) Å, V = 2567.9 Å3, Z = 4, Rgt(F) = 0.0371, wRref(F2) = 0.0850, T = 293 K.

Crystal structure of 2[(4-fluorophenylimino)methyl]-4,6-diiodophenol, C13H8FI2NO

Abstract: C13H8FI2NO, monoclinic, Cc (no. 9), a = 4.549(1) A, b = 35.025(2) A, c = 17.307(1) A, / = 95.255(2)°, V = 2745.6 A, Z = 8, Rgt(F) = 0.0674, wRref(F ) = 0.1701, T = 298 K.

Crystal structure of bis(diethylether)bis(fluorenyl)magnesium, [Mg(C13H9)2(Et2O)2], C34H38MgO2

Abstract: C34H38MgO2 ,m onoclinic, P21/c (no. 14), a =1 0.321(1) A, b =1 6.365(2) A, c =1 6.981(2) A, / =1 04.615(2)°, V =2 775.3 A 3 , Z =4 , Rgt(F) =0 .0595, wRref(F

Crystal structure of 7,7’-bi-1,3,5-cycloheptatrien, C14H14

Abstract: C14H14 ,t riclinic, P1 (no. 2), a =6 .450(1) A, b =9 .614(2) A, c =9 .712(2) A, 1 =1 12.11(2)°, / =1 00.55(2)°, . =9 9.87(2)°, V =5 29.1 A 3 , Z =2 , Rgt(F) =0 .0536, wRref(F 2 ) =0 .1610, T =1 23 K. Source of material Al lm anipulations were carried out under argon atmosphere using standard Schlenk techniques. KSnBi was synthesized in ar eaction of equimolar amounts of the corresponding elements in a duran ampoule at 723 K. 367 mg (0.5 mmol) KSnBi and 208 mg (0.5mmol) [(C7H7)Mo(CO)3]PF6 were dissolved in liquid ammonia together with 48 mg (0.13mmol) dibenzo-[18]crown6 (1,4,7,14,17,20-Hexaoxa[7.7]orthocyclophan). Experimental details Crystal preparation was done in perfluoretheroil (Galden HT 230, Fa. Ausimont, USA), which was cooled with evaporating liquid nitrogen. An appropriate crystal was mounted on the nylon loop of the Crystal Cap (CrystalCap Copper 14m mw ith CryoLoop 20’ 0.3-0. 4m m, Hampto nR esearch, USA) an dc haracterized by X-ray diffraction.

Crystal structure of mullite-type PbMn0.5Al0.5BO4 determined by combined X-ray and neutron diffraction data

Abstract: Abstract PbMn0 . 5 Al0 . 5 BO4, orthorhombic, Pnam ( n o . 6 2 ) , a = 6.88207(22) Å, b = 8.26813(31) Å, c = 5.84767(20) Å, V = 332.74 Å3, Z = 1, Rp = 0.0381(i), 0.0458(ii), 0.0505(iii), Rwp = 0.0491(i), 0.0676(ii), 0.0677(iii), T = 298 K.

Crystal structure of methyltriphenylphosphonium iodide, C19H18IP

Abstract: Abstract C19H18IP, monoclinic, P21/c (no. 14), a = 9.0703(3) Å, b = 19.0974(6) Å, c = 11.9927(3) Å, β = 120.079(2)°, V = 1797.7 Å3, Z = 4,Rgt(F) = 0.0197, wRref(F2) = 0.0464, T = 200 K.

Crystal structure of bis(quinolinium) hexachloroplatinate( IV) dihydrate, [C9H8N]2[PtCl6] · 2H2O

Abstract: C18H20Cl6N2O2Pt, triclinic, P1 (no. 2), a = 7.2602(6) Å, b = 8.0823(7) Å, c = 10.6370(9) Å, , = 78.774(2)°, + = 70.177(2)°, ' = 79.724(2)°, V = 571.7 Å, Z = 1, Rgt(F) = 0.042, wRref(F ) = 0.106, T = 200 K.

Crystal structure of diaqua-bis(5-nitrobenzene-3-carboxy-1,2-dicarboxylato)- bis(1-(3-(1H-benzimidazol-1-yl)propyl)-benzimidazole)manganese( II), [Mn(H2O)2(O2NC9H3O6)2(C17H17N4)2], C52H44MnN10O18

Abstract: Abstract C52H44MnN10O18, monoclinic, P21/c (no. 14), a = 8.6941(8) Å, b = 12.970(1) Å, c = 21.384(2) Å, β = 95.145(1)°, V = 2401.5 Å3, Z = 2, Rgt(F) = 0.0376, wRref(F2) = 0.0900, T = 296 K.

Crystal structure of triaqua(4-hydroxyphthalato-κO)- (1,10-phenanthroline-κ2 N,N')]nickel(II) hydrate, Ni(H2O)3(C8H4O5)(C12H8N2) · H2O

Abstract: C20H20N2NiO9, monoclinic, P21/n (no. 14), a = 7.5426(2) Å, b = 13.3693(4) Å, c = 20.7286(7) Å, ) = 92.020(3)°, V = 2089.0 Å, Z = 4, Rgt(F) = 0.033, wRref(F ) = 0.082, T = 296 K.