Crystal data for 1.3-dibromo-5-methylbenzene at 293 K

1985 ◽  
Vol 18 (6) ◽  
pp. 542-542
Author(s):  
A. Belaaraj ◽  
N. B. Chanh ◽  
Y. Haget ◽  
E. Tauler
Keyword(s):  
Phase Transition ◽  
Internal Standard ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Scanning Calorimetry ◽  
Single Crystal Diffraction ◽  
Space Group ◽  
Cell Parameters ◽  
Compound C ◽  
Cell Dimensions

The title compound C7H6Br2 (also called 3,5-dibromotoluene) is orthorhombic, space group P212121 with a = 14.426(2), b = 13.636(2), c = 4.076(1) Å, V = 801.8(3) Å3, Z = 4, Dx = 2.071 Mg m−3. The space group and preliminary cell parameters have been determined by single-crystal diffraction methods (Bragg, Weissenberg and precession patterns). The cell dimensions have been refined by least squares from accurate powder diffractometer data recorded at T = 293(1) K (quartz as internal standard, Cu Kα 1−Kα 2 correction so that λ = 1.54056 Å). The indexed powder data are given. No phase transition is detected between 123 K and the melting point 311.1(2) K (differential scanning calorimetry and Guinier–Lenné analysis). The results show that 1,3-dibromo-5-methylbenzene is isomorphous with 1,3,5-trichlorobenzene and 1,3,5-tribromobenzene. The JCPDS Diffraction File No. For C7H6Br2 is 36-1991.

scholarly journals Struktur- und Phasenübergangsuntersuchungen an β-Li2ZnGe/ Structure and Phase Transition Investigations on β-Li2ZnGe

1981 ◽  
Vol 36 (8) ◽  
pp. 917-921 ◽  
Author(s):  
Hans-Otto Cullmann ◽  
Heinz-Walter Hinterkeuser ◽  
Hans-Uwe Schuster
Keyword(s):  
Phase Transition ◽  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
Single Crystal ◽  
Ternary Compound ◽  
Type Structure ◽  
Crystal Data ◽  
Space Group ◽  
Cell Parameters ◽  
Structure Space

Abstract The ternary compound β-Li2ZnGe was prepared and its structure determined from powder and single crystal data. The compound crystallizes in a modified Na3As type structure, space group Ṗ̇̇̇̇̇̇̇̇̇̇̇̇̇̇3̄m 1 - D33d.The cell parameters are: a = 432.6 pm, c = 1647.0 pm, c/a= 3.83.A phase transition between a-and β-Li2ZnGe was found and the reaction of the elements lithium, zinc and germanium to a-Li2ZnGe was followed by differential thermal analysis. The temperatures and the enthalpies of transition and fusion were determined.

Crystal Data for Two Molybdates MIV (MoO4)2 With MIV = Zr, Hf

1987 ◽  
Vol 2 (1) ◽  
pp. 36-38 ◽  
Author(s):  
M. Auray ◽  
M. Quarton ◽  
P. Tarte
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Crystal Data ◽  
Powder Diffraction Data ◽  
Automatic Indexing ◽  
Space Group ◽  
Reversible Phase Transition ◽  
Cell Dimensions ◽  
Zirconium Molybdate ◽  
Reversible Phase

AbstractTwo molybdates MIV (MoO4)2 (with MIV = Hf or Zr) were synthesized by solid state reaction between MIVO2 and MoO3. Zirconium molybdate undergoes a reversible phase transition at 952 K.Hf(MoO4)2 and H.T. Zr(MoQ4)2, obtained as single crystals, are trigonal, space group with Z = 6; the cell dimensions are respectively a = 10.1005(3), c = 11.7230(5)Å; V = 1035.76(11)Å3; Dm(298 K) = 4.78(4), Dx = 4.792 Mg m−3 and a = 10.1409(3), c = 11.7097(5)Å; V = 1042.88(11)Å3; Dm (298 K) = 3.91(4), Dx = 3.926 Mg m−3.L.T. Zr(MoO4)2, indexed by the Visser automatic indexing program (1969) was found to be monoclinic, possible space group P2, P21 or Pm with Z = 4; the cell dimensions are a = 9.7557(5), b = 7.9373(5), c = 7.4631(4)Å, β = 97.959°(5); V = 572.3(5)Å Dm(298 K) = 4.74(5), Dx = 4.770 Mg m−3. Powder diffraction data were obtained at 293 K on a counter diffractometer with Ni-filtered copper radiation ( = 1.5418 Å).

A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI2(dmf)2

1998 ◽  
Vol 54 (5) ◽  
pp. 663-670 ◽  
Author(s):  
R. A. Edwards ◽  
A. J. Easteal ◽  
O. P. Gladkikh ◽  
W. T. Robinson ◽  
M. M. Turnbull ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Intermolecular Forces ◽  
Scanning Calorimetry ◽  
Space Group ◽  
Cell Parameters ◽  
Reversible Phase Transition ◽  
Higher Temperature ◽  
High Temperature Form ◽  
Reversible Phase

At 228 K crystals of ZnI2(dmf)2 show a reversible phase transition which does not disrupt the lattice. Above the transition temperature the space group is C2/c and the cell contains eight symmetrically equivalent molecules. Cooling to below the transition temperature has little effect on the cell parameters or on the Zn- and I-atom positions, but the space group is now P21/n and the asymmetric unit comprises two conformationally different molecules. These arise from cooperative rotations of either ca +25 or −43° about the Zn—O bond of one of the dmf ligands in the high-temperature form. This displacive transition involves large movements of some atoms. The corresponding chloride and bromide are isomorphous with the higher temperature C2/c form, but it is only with the iodide that the weaker intermolecular forces permit the unusual phase change. The transition has been followed by differential scanning calorimetry, which gives an enthalpy change of 1.44 (5) kJ mol−1.

Reversible structural phase transition of pyridinium-4-carboxylic acid perchlorate

2010 ◽  
Vol 43 (5) ◽  
pp. 1031-1035 ◽  
Author(s):  
Heng-Yun Ye ◽  
Hong-Ling Cai ◽  
Jia-Zeng Ge ◽  
Ren-Gen Xiong
Keyword(s):  
Phase Transition ◽  
Carboxylic Acid ◽  
Structural Phase ◽  
Differential Scanning Calorimetry Measurement ◽  
Scanning Calorimetry ◽  
Reflection Index ◽  
Space Group ◽  
Cell Parameters ◽  
Bonding Effect ◽  
Reversible Phase Transition

Pyridinium-4-carboxylic acid perchlorate (C6H6NO2·ClO4) was synthesized and separated as crystals. Differential scanning calorimetry measurement shows that this compound undergoes a reversible phase transition at about 122 K with a heat hysteresis of 1.8 K. A dielectric anomaly observed at 127 K further confirms the phase transition. The low-temperature (LT;T= 103 K) structure has space groupP21/cand cell parametersa= 17.356 (6),b= 13.241 (3),c= 16.161 (7) Å, β = 138.055 (17)°. The high-temperature (HT;T= 298 K) structure has space groupP21/cand cell parametersa= 5.5046 (11),b= 13.574 (3),c= 11.834 (2) Å, β = 99.35 (3)°, but can be re-described using new axesa′ =a,b′ =b,c′ = −2a+c,V′ =Vto give the cella′ = 5.5046 (11),b′ = 13.574 (3),c′ = 17.424 (3) Å, β′ = 137.92 (3)° and space groupP21/c. The associated coordinate transformation isx′ =x+ 2z,y′ =y,z′ =zand the associated reflection index transformation ish′ =h,k′ =k,l′ =l− 2h. The relationship between the two cells is 3a,b,c(HT) approximatesa,b,c(LT). The crystal comprises one-dimensional hydrogen-bonded chains of the pyridinium-4-carboxylic acid cations and perchlorate anions. A precise analysis of the main packing and structural differences as well as the changes in the intermolecular interactions between the HT phase and the LT phase reveals that the disorder–order transition of the perchlorate anions may be the driving force of the transition, and the hydrogen-bonding effect may contribute to the transition as a secondary parameter.

Strukturuntersuchungen an Diaryldichalkogeniden: Die Molekülstrukturen von [2,4,6-(CF3)3C6H2S]2,[2,4,6-Me3C6H2Te]2 und [2-Me2N-4,6-(CF3)2C6H2Te]2 / Structural Investigations of Diaryl Dichalcogenides: The Molecular Structures of [2,4,6-(CF3)3C6H2S]2, [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2

1992 ◽  
Vol 47 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Anja Edelmann ◽  
Sally Brooker ◽  
Norbert Bertel ◽  
Mathias Noltemeyer ◽  
Herbert W. Roesky ◽  
...  
Keyword(s):  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Structural Investigations ◽  
Space Group ◽  
X Ray

Abstract The Molecular Structures of [2,4,6-(CF3)3C6H2S]2 (1) [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2 (3) have been determined by X-ray diffraction. Crystal data: 1: orthorhombic, space group P212121, Z = 4, a = 822.3(2), b = 1029.2(2), c = 2526.6(5) pm (2343 observed independent reflexions, R = 0.042); 2: orthorhombic, space group Iba 2, Z = 8, a = 1546.5(2), b = 1578.4(2), c = 1483.9(1) pm (2051 observed independent reflexions, R = 0.030); 3: monoclinic, space group P 21/c, Z = 4, a = 1118.7(1), b = 1536.5(2), c = 1492.6(2) pm, β = 98.97(1)° (3033 observed independent reflexions, R = 0.025).

Two lithium tricyanomethanide compounds: syntheses and single-crystal structure determination of LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO

2015 ◽  
Vol 70 (3) ◽  
pp. 191-196 ◽  
Author(s):  
Olaf Reckeweg ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Structure Determination ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
New Compounds

AbstractThe new compounds LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO were synthesized and their crystal structures were determined. Li[C(CN)3]·½ (H3C)2CO crystallizes in the orthorhombic space group Ima2 (no. 46) with the cell parameters a=794.97(14), b=1165.1(2) and c=1485.4(3) pm, while LiK[C(CN)3]2 adopts the monoclinic space group P21/c (no. 14) with the cell parameters a=1265.7(2), b=1068.0(2) and c=778.36(12) pm and the angle β=95.775(7)°. Single crystals of K[C(CN)3] were also acquired, and the crystal structure was refined more precisely than before corroborating earlier results.

Komplexe des 1-Thia-4,7-diazacyclononans (L) mit Blei(II), Indium(III), Thallium(I) und (III) Kristallstruktur von [LPb][PbBr4] / Complexes of 1-Thia-4,7-diazacyclononane (L) with Lead(II), Indium(III), Thallium(I) and (III) Crystal Structure of [LPb][PbBr4]

1988 ◽  
Vol 43 (5) ◽  
pp. 567-570 ◽  
Author(s):  
Peter Hoffmann ◽  
Franz-Josef Hermes ◽  
Rainer Mattes
Keyword(s):  
Crystal Structure ◽  
Lone Pair ◽  
Tridentate Ligand ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group

Abstract The reaction of 1-thia-4,7-diazacyclononane (C6H14N2S = L) with salts containing Tl(I) and (III), In(III) and Pb(II) ions yields 1:1 complexes, which can be crystallized as halide or Perchlorate salts. The structure of [LPb][PbBr4] (5) has been determined: Crystal data: orthorhombic, space group P212121, a = 853.2(6), b = 1000.1(4), c = 1860(1) pm, Z = 4. Pb2+ in the [LPb]2+ cation is seven-coordinated by the tridentate ligand and a square of four Br- ions. The Pb-S distance, 286.0(5) pm, is rather short, the lone pair stereochemically activ. The PbBr4- ions are polymeric with octahedrally coordinated lead(II) atoms.

Crystal data and X-ray powder diffraction data of 2,4-diiodo-4-nitrophenol (disophenol), C6H3I2NO3. More precise X-ray powder diffraction data of p-nitrophenol, C6H5NO3

1996 ◽  
Vol 11 (4) ◽  
pp. 301-304
Author(s):  
Héctor Novoa de Armas ◽  
Rolando González Hernández ◽  
José Antonio Henao Martínez ◽  
Ramón Poméz Hernández
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Crystal Data ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Monoclinic Cell

p-nitrophenol, C6H5NO3, and disophenol, C6H3I2NO3, have been investigated by means of X-ray powder diffraction. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for p-nitrophenol was a=6.159(2) Å, b=8.890(2) Å, c=11.770(2) Å, β=103.04(2)°, Z=4, space group P21 or P2l/m, Dx=1.469 Mg/m3. The monoclinic cell found for disophenol has the dimensions a=8.886(1) Å, b=14.088(2) Å, c=8.521(1) Å, β=91.11(1)°, Z=4, space group P2, P2, Pm or P2/m, Dx=2.438 Mg/m3.

Strukturen der mehrkernigen nickelthiolato-komplexe [(μ-SMe)2(Ni(MeNHCS2))2] und cyclo-[(μ-SMe)2Ni]6 / Structures of Two Polynuclear Nickel-Thiolato-Complexes [(μ-SMe)2(Ni(MeNHCS2))2] and cyclo-[(μ-SMe)2Ni]6

1994 ◽  
Vol 49 (6) ◽  
pp. 770-772 ◽  
Author(s):  
Klaus Schulbert ◽  
Rainer Mattes
Keyword(s):  
Crystal Structures ◽  
Nickel Acetate ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Dithiocarbamic Acid ◽  
Coordination Spheres ◽  
Partial Degradation ◽  
Acid Esters

The reactions of N-substituted dithiocarbamic acid esters and nickel acetate yield, by partial degradation of the esters, the polynuclear nickel thiolato complexes cyclo-[(μ-SMe)2Ni]6, 1 and [(μ-SMe)2(Ni(MeNHCS2))2, 2. Their crystal structures have been determined. The Ni coordination spheres are comprised of four sulfur atoms in a planar arrangement. 1 is a second, highly symmetrical modification of the already known cyclic hexamer Ni6(SMe)12. In 2 two Ni(PhNHCS2) moieties are bridged to dimers by thiolato groups. Two of these dimers are connected to a tetramer by weak axial Ni-S interactions. Crystal data for 1: monoclinic, space group P21/n, a = 986.1(2), b = 1308.1(3), c = 1228.6(2) pm, β = 96.07(3)°, Z = 2, R = 0.072, Rw = 0.062, 3797 reflections. 2: orthorhombic, space group Pnma, a = 1790.0(4), b = 1806.7(4), c = 934.4(2) pm. Z = 4, R = 0.061, Rw = 0.051, 2079 reflections

D'ansite-(Mn), Na21Mn2+(SO4)10Cl3 and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3, two new minerals from volcanic fumaroles

2012 ◽  
Vol 76 (7) ◽  
pp. 2773-2783 ◽  
Author(s):  
F. Demartin ◽  
I. Campostrini ◽  
C. Castellano ◽  
C. M. Gramaccioli ◽  
M. Russo
Keyword(s):  
Single Crystal ◽  
Empirical Formula ◽  
Energy Dispersive Spectrometry ◽  
Chemical Analyses ◽  
Crystal Data ◽  
Unit Cell Parameters ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Fossa Crater

AbstractThe new minerals d'ansite-(Mn), Na21Mn2+(SO4)10Cl3, and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3, occur as encrustations in fumaroles at Vesuvius, Naples, Italy and La Fossa crater, Vulcano, Aeolian Islands, Italy, respectively. Both minerals are cubic and crystallize in space group I3d. D'ansite-(Mn) forms colourless translucent tristetrahedral crystals up to 0.2 mm on edge; d'ansite-(Fe) forms aggregates of colourless to white complex isometric crystals of about the same size. Chemical analyses obtained by energy-dispersive spectrometry on an electron microprobe gave the following mean compositions: d'ansite-(Mn), Na2O 39.37, MnO 3.46, MgO 0.13, SO3 49.99, Cl 6.36, O=Cl–1.44, total 97.87 wt.%, corresponding to an empirical formula, on the basis of 43 anions, of Na20.61 (Mn2+0.79Mg0.05)Σ0.84S10.13O40.09Cl2.91; and d'ansite-(Fe), Na2O 39.12, FeO 4.18, MgO 0.12, SO3 49.91, Cl 6.81, O=Cl –1.54, total 98.60 wt.%, corresponding to an empirical formula of Na20.42(Fe2+0.94Mg0.05)Σ0.99S10.08O39.89Cl3.11. The six strongest reflections in the X-ray powder diffraction pattern of d'ansite-(Fe) [listed as dobs(Å) (I) (hkl)] are as follows: 2.807(100)(044), 2.570(37)(235), 1.714(29)(129), 3.384(27)(233), 3.113(26)(134), 2.108(15)(237). The unit-cell parameters obtained from single-crystal data are 15.9291(9) and 15.882(3) Å for d'ansite-(Mn) and d'ansite-(Fe), respectively. The structure of both minerals was refined, using single-crystal diffraction data, to final R parameters of 0.0309 and 0.0336 on reflections with I > 2σ(I). The structure contains three independent Na sites, one of which is partially occupied by Mn2+ or Fe2+, two independent sulfate anions and one chlorine site.

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