Crystal-to-crystal transformation from a chain compound to a layered coordination polymer

2016 ◽  
Vol 45 (1) ◽  
pp. 89-92 ◽  
Author(s):  
Jinbiao Shi ◽  
Yan Zhang ◽  
Bin Zhang ◽  
Daoben Zhu
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Antiferromagnetic Interaction ◽  
Space Group ◽  
Cell Parameters ◽  
Crystal Transformation ◽  
A Chain ◽  
Chain Compound

Crystal-to-crystal transformation from a chain compound CuBr2(1,4-dioxane)2(H2O)2 to a layered coordination polymer (CuBr2)3(1,4-dioxane)2 was observed with changes of crystal colour, cell parameters, space group, crystal structure, coordination environments of Cu2+, and enhanced antiferromagnetic interaction.

scholarly journals One-dimensional Coordination Polymer {[Tm2(ttha)(H2O)6Tm2(ttha)(H2O)4] · 21 H2O}n: Synthesis, Crystal Structure, Thermal Behavior and Magnetism (H6ttha = Triethylenetetraminehexaacetic Acid)

1999 ◽  
Vol 23 (8) ◽  
pp. 464-465
Author(s):  
Baoqing Ma ◽  
Song Gao ◽  
Tianzhu Jin ◽  
Zheming Wang ◽  
Tao Yi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Coordination Polymer ◽  
Thermal Behavior ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
A Chain ◽  
Chain Compound

The reaction of H6ttha and Tm2O3 gives a chain compound determined by X-ray diffraction; its thermal behavior and magnetic properties are also studied.

scholarly journals Crystal-to-Crystal Transformation from K2[Co(C2O4)2(H2O)2]·4H2O to K2[Co(μ-C2O4)(C2O4)]

2021 ◽  
Vol 7 (6) ◽  
pp. 77
Author(s):  
Bin Zhang ◽  
Yan Zhang ◽  
Guangcai Chang ◽  
Zheming Wang ◽  
Daoben Zhu
Keyword(s):  
Hydrogen Bond ◽  
Physical Properties ◽  
Crystal Structures ◽  
Molecular Crystal ◽  
Trigonal Prism ◽  
Space Group ◽  
Cell Parameters ◽  
Oxalate Anion ◽  
Crystal Transformation ◽  
Antiferromagnetic Ordering

Crystal-to-crystal transformation is a path to obtain crystals with different crystal structures and physical properties. K2[Co(C2O4)2(H2O)2]·4H2O (1) is obtained from K2C2O4·2H2O, CoCl2·6H2O in H2O with a yield of 60%. It is crystallized in the triclinic with space group P1 and cell parameters: a = 7.684(1) Å, b = 9.011(1) Å, c = 10.874(1) Å, α = 72.151(2)°, β = 70.278(2)°, γ = 80.430(2)°, V = 670.0(1) Å3, Z = 2 at 100 K. 1 is composed of K+, mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. Co2+ is coordinated by two bidentated oxalate anion and two H2O in an octahedron environment. There is a hydrogen bond between mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. K2[Co(μ-C2O4)(C2O4)] (2) is obtained from 1 by dehydration. The cell parameters of 2 are a = 8.460(5) Å, b = 6.906 (4) Å, c = 14.657(8) Å, β = 93.11(1)°, V = 855.0(8) Å3 at 100 K, with space group in P2/c. It is composed of K+ and zigzag [Co(μ-C2O4)(C2O42−]n chain. Co2+ is coordinated by two bisbendentate oxalate and one bidentated oxalate anion in trigonal-prism. 1 is an antiferromagnetic molecular crystal. The antiferromagnetic ordering at 8.2 K is observed in 2.

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.

scholarly journals The crystal structure of alstonite, BaCa(CO3)2: an extraordinary example of ‘hidden’ complex twinning in large single crystals

2020 ◽  
Vol 84 (5) ◽  
pp. 699-704
Author(s):  
Luca Bindi ◽  
Andrew C. Roberts ◽  
Cristian Biagioni
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Structure Determination ◽  
Unit Cell ◽  
Crystal Structure Determination ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Structure Determinations

AbstractAlstonite, BaCa(CO3)2, is a mineral described almost two centuries ago. It is widespread in Nature and forms magnificent cm-sized crystals. Notwithstanding, its crystal structure was still unknown. Here, we report the crystal-structure determination of the mineral and discuss it in relationship to other polymorphs of BaCa(CO3)2. Alstonite is trigonal, space group P31m, with unit-cell parameters a = 17.4360(6), c = 6.1295(2) Å, V = 1613.80(9) Å3 and Z = 12. The crystal structure was solved and refined to R1 = 0.0727 on the basis of 4515 reflections with Fo > 4σ(Fo) and 195 refined parameters. Alstonite is formed by the alternation, along c, of Ba-dominant and Ca-dominant layers, separated by CO3 groups parallel to {0001}. The main take-home message is to show that not all structure determinations of minerals/compounds can be solved routinely. Some crystals, even large ones displaying excellent diffraction quality, can be twinned in complex ways, thus making their study a crystallographic challenge.

scholarly journals Crystal Chemistry and High-Temperature Behaviour of Ammonium Phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the Burned Dumps of the Chelyabinsk Coal Basin

Minerals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 486 ◽  
Author(s):  
Andrey A. Zolotarev ◽  
Elena S. Zhitova ◽  
Maria G. Krzhizhanovskaya ◽  
Mikhail A. Rassomakhin ◽  
Vladimir V. Shilovskikh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Coal Basin ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Mineral Phases

The technogenic mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the burned dumps of the Chelyabinsk coal basin have been investigated by single-crystal X-ray diffraction, scanning electron microscopy and high-temperature powder X-ray diffraction. The NH4MgCl3·6H2O phase is monoclinic, space group C2/c, unit cell parameters a = 9.3091(9), b = 9.5353(7), c = 13.2941(12) Å, β = 90.089(8)° and V = 1180.05(18) Å3. The crystal structure of NH4MgCl3·6H2O was refined to R1 = 0.078 (wR2 = 0.185) on the basis of 1678 unique reflections. The (NH4)2Fe3+Cl5·H2O phase is orthorhombic, space group Pnma, unit cell parameters a = 13.725(2), b = 9.9365(16), c = 7.0370(11) Å and V = 959.7(3) Å3. The crystal structure of (NH4)2Fe3+Cl5·H2O was refined to R1 = 0.023 (wR2 = 0.066) on the basis of 2256 unique reflections. NH4MgCl3·6H2O is stable up to 90 °C and then transforms to the less hydrated phase isotypic to β-Rb(MnCl3)(H2O)2 (i.e., NH4MgCl3·2H2O), the latter phase being stable up to 150 °C. (NH4)2Fe3+Cl5·H2O is stable up to 120 °C and then transforms to an X-ray amorphous phase. Hydrogen bonds provide an important linkage between the main structural units and play the key role in determining structural stability and physical properties of the studied phases. The mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O are isostructural with natural minerals novograblenovite and kremersite, respectively.

scholarly journals Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus

2018 ◽  
Vol 74 (1) ◽  
pp. 39-45 ◽  
Author(s):  
Janet Newman ◽  
Julie A. Sharp ◽  
Ashwantha Kumar Enjapoori ◽  
John Bentley ◽  
Kevin R. Nicholas ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antimicrobial Activity ◽  
Mammalian Cells ◽  
Unit Cell ◽  
Protein Crystal ◽  
Unit Cell Parameters ◽  
Flag Epitope ◽  
Data Set ◽  
Space Group ◽  
Cell Parameters

Monotreme lactation protein (MLP) is a recently identified protein with antimicrobial activity. It is present in the milk of monotremes and is unique to this lineage. To characterize MLP and to gain insight into the potential role of this protein in the evolution of lactation, the crystal structure of duck-billed platypus (Ornithorhynchus anatinus) MLP was determined at 1.82 Å resolution. This is the first structure to be reported for this novel, mammalian antibacterial protein. MLP was expressed as a FLAG epitope-tagged protein in mammalian cells and crystallized readily, with at least three space groups being observed (P1,C2 andP21). A 1.82 Å resolution native data set was collected from a crystal in space groupP1, with unit-cell parametersa= 51.2,b= 59.7,c= 63.1 Å, α = 80.15, β = 82.98, γ = 89.27°. The structure was solved by SAD phasing using a protein crystal derivatized with mercury in space groupC2, with unit-cell parametersa= 92.7,b = 73.2,c= 56.5 Å, β = 90.28°. MLP comprises a monomer of 12 helices and two short β-strands, with much of the N-terminus composed of loop regions. The crystal structure of MLP reveals no three-dimensional similarity to any known structures and reveals a heretofore unseen fold, supporting the idea that monotremes may be a rich source for the identification of novel proteins. It is hypothesized that MLP in monotreme milk has evolved to specifically support the unusual lactation strategy of this lineage and may have played a central role in the evolution of these mammals.

Crystal structure of Ca2Zn2(V4O14) and Pb2Cd2(V3O10)(VO4) double vanadates

2018 ◽  
Vol 33 (3) ◽  
pp. 216-224 ◽  
Author(s):  
V. D. Zhuravlev ◽  
A. P. Tyutyunnik ◽  
A. Y. Chufarov ◽  
N. I. Lobachevskaya ◽  
A. A. Velikodnyi
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Structural Refinement ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
Conventional Solid State Reaction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Polycrystalline samples of Ca2Zn2(V4O14) (I) and Pb2Cd2(V3O10)(VO4) (II) were synthesized using the nitrate–citrate method (I) and conventional solid state reaction (II). The structural refinement based on X-ray powder diffraction data showed that the crystal structure of (I) is characterized by monoclinic symmetry with unit-cell parameters a = 6.8044(1) Å, b = 14.4876(3) Å, c = 11.2367(2) Å, β = 99.647(1)° [space group P21/c (No. 14), Z = 4], and the crystal structure of (II) is triclinic with unit-cell parameters a = 7.03813(6) Å, b = 12.9085(1) Å, c = 6.99961(5) Å, α = 90.7265(5)°, β = 96.3789(5)°, γ = 94.9530(6)°, V = 629.470(8) Å3 [space group P$\bar 1$ (No. 2), Z = 2].

scholarly journals Kristallstruktur des Quecksilber(II)-Cryptats [Hg(cryptand 222)][{Hg(SCN)3}2] mit einem kettenförmigen Tri(thiocyanato)mercurat(II)-Anion / Crystal Structure of the Mercury(II) Cryptate [Hg(cryptand 222)][{Hg(SCN)3}2] Containing a Tri(thiocyanato)mercurate(II) Anion with a Chain Structure

1995 ◽  
Vol 50 (7) ◽  
pp. 993-996 ◽  
Author(s):  
Joachim Pickardt ◽  
Gill-Taik Gong ◽  
Isabella Hoffmeister
Keyword(s):  
Crystal Structure ◽  
Chain Structure ◽  
Mean Value ◽  
Mercury Atom ◽  
Space Group ◽  
A Chain ◽  
Polymeric Anion ◽  
Cryptand 222

The reaction of [2.2.2]cryptand, 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo- [8 .8 .8 ]hexacosane, with mercuric thiocyanate yields crystals of [Hg(cryptand 222 )][{Hg(SCN )3 }2]. The compound crystallizes monoclinically, space group C2/c, Z = 4, a = 2478.3(12), b = 1540.4(4), c = 1049.4(3) pm, β = 108.77(3)°. In the cation the mercury atom is 8 -coordinated by six oxygen and two nitrogen atoms with distances Hg -N 220(2) pm and Hg -O 268.8(9) pm (mean value). The polymeric anion consists of infinite chains -Hg -SCN -Hg - with bond distances Hg-S 254.2(4) and Hg-N 257(2) pm. Each Hg atom carries two additional terminal SCN ligands, with a mean Hg-S distance o f 244( 1) pm; the distance from Hg to the N atom of an SCN ligand of a neighbouring Hg atom is 300(2) pm, probably indicating an additional, although weak bonding.

scholarly journals Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 464 ◽  
Author(s):  
Hebboul ◽  
Galez ◽  
Benbertal ◽  
Beauquis ◽  
Mugnier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Infrared Absorption Spectrum ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

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