Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Incorporation of ?(3)-CO(3) into an Mn/Mn Mn(12) cluster: {[(cyclam)Mn(?-O)(2)Mn(H(2)O)(?-OH)](6)(?(3)-CO(3))(2)}Cl(8)·24H(2)O.

ABSTRACT: The centrosymmetric title cluster, hexa-aquadi-?(3)-carbonato-hexa-cyclamhexa-?(2)-hydroxido-dodeca-?(2)-oxido-hexa-mang-an-ese(IV)hexa-manganese(III) octa-chloride tetra-cosa-hydrate, [Mn(12)(CO(3))(2)O(12)(OH)(6)(C(10)H(24)N(4))(6)(H(2)O)(6)]Cl(8)·24H(2)O, has two ?(3)-CO(3) groups that not only bridge octahedrally coordinated Mn(III) ions but also act as acceptors to two different kinds of hydrogen bonds. The carbonate anion is planar within experimental error and has an average C-O distance of 1.294?(4)?Å. The crystal packing is stabilized by O-H?Cl, O-H?O, N-H?Cl and N-H?O hydrogen bonds. Two of the four independent chloride ions are disordered over five positions, and eight of the 12 independent water mol-ecules are disordered over 21 positions.

SUBMITTER: Levaton BB

PROVIDER: S-EPMC2983321 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Incorporation of μ(3)-CO(3) into an Mn/Mn Mn(12) cluster: {[(cyclam)Mn(μ-O)(2)Mn(H(2)O)(μ-OH)](6)(μ(3)-CO(3))(2)}Cl(8)·24H(2)O.

Levaton Ben B BB Olmstead Marilyn M MM

Acta crystallographica. Section E, Structure reports online 20100908 Pt 10

The centrosymmetric title cluster, hexa-aquadi-μ(3)-carbonato-hexa-cyclamhexa-μ(2)-hydroxido-dodeca-μ(2)-oxido-hexa-mang-an-ese(IV)hexa-manganese(III) octa-chloride tetra-cosa-hydrate, [Mn(12)(CO(3))(2)O(12)(OH)(6)(C(10)H(24)N(4))(6)(H(2)O)(6)]Cl(8)·24H(2)O, has two μ(3)-CO(3) groups that not only bridge octahedrally coordinated Mn(III) ions but also act as acceptors to two different kinds of hydrogen bonds. The carbonate anion is planar within experimental error and has an average C-O distance ...[more]

PMID: 21587382

Similar Datasets

Synthesis and Characterization of the New Manganese Hydroxide Chloride γ-Mn(OH)Cl.

Project description:A new modification of Mn(OH)Cl was obtained under high-pressure/high-temperature conditions in a Walker-type multianvil device. The pale pink, hygroscopic compound crystallizes in the orthorhombic space group Pnma (no. 62) with a = 602.90(4), b = 350.98(2), c = 1077.69(7) pm, and V = 228 × 106 pm3. The layered centrosymmetric structure consists of edge-sharing Mn(OH)3Cl3 octahedra arranged in sheets parallel to the (001) plane. The comparatively long H···Cl distance of 275 pm suggests only weak hydrogen bonds between neighboring layers. Spin-polarized scalar-relativistic DFT+U calculations predict a non-conducting magnetically ordered ground state with a band gap of at least 3.2 eV and an effective magnetic moment of 4.65 µB/f. u. The experimentally determined magnetic response of Mn(OH)Cl is paramagnetic in the range of 10-300 K. The estimated moment of 5.6 µB/f. u. indicates the high-spin d 5 configuration of manganese(II). We find hints for a long-range magnetic ordering below 10 K.

| S-EPMC6334172 | biostudies-literature

Mn Cluster-Embedded N/F Co-Doped Carbon toward Mild Aqueous Supercapacitors.

Project description:Aqueous supercapacitors have occupied a significant position among various types of stationary energy storage equipment, while their widespread application is hindered by the relatively low energy density. Herein, N/F co-doped carbon materials activated by manganese clusters (NCM) are constructed by the straightforward experimental routine. Benefiting from the elevated conductivity structure at the microscopic level, the optimized NCM-0.5 electrodes exhibited a remarkable specific capacitance of 653 F g-1 at 0.4 A g-1 and exceptional cycling stability (97.39% capacity retention even after 40,000 cycles at the scanning rate of 100 mV s-1) in a neutral 5 M LiCl electrolyte. Moreover, we assembled an asymmetric device pairing with a VOx anode (NCM-0.5//VOx), which delivered a durable life span of 95% capacity retention over 30,000 cycles and an impressive energy density of 77.9 Wh kg-1. This study provides inspiration for transition metal element doping engineering in high-energy storage equipment.

| S-EPMC10971931 | biostudies-literature

Hydroxyl Transfer to Carbon Radicals by Mn(OH) vs Fe(OH) Corrole Complexes.

Project description:The transfer of •OH from metal-hydroxo species to carbon radicals (R•) to give hydroxylated products (ROH) is a fundamental process in metal-mediated heme and nonheme C-H bond oxidations. This step, often referred to as the hydroxyl "rebound" step, is typically very fast, making direct study of this process challenging if not impossible. In this report, we describe the reactions of the synthetic models M(OH)(ttppc) (M = Fe (1), Mn (3); ttppc = 5,10,15-tris(2,4,6-triphenyl)phenyl corrolato3-) with a series of triphenylmethyl carbon radical (R•) derivatives ((4-X-C6H4)3C•; X = OMe, tBu, Ph, Cl, CN) to give the one-electron reduced MIII(ttppc) complexes and ROH products. Rate constants for 3 for the different radicals ranged from 11.4(1) to 58.4(2) M-1 s-1, as compared to those for 1, which fall between 0.74(2) and 357(4) M-1 s-1. Linear correlations for Hammett and Marcus plots for both Mn and Fe were observed, and the small magnitudes of the slopes for both correlations imply a concerted •OH transfer reaction for both metals. Eyring analyses of reactions for 1 and 3 with (4-X-C6H4)3C• (X = tBu, CN) also give good linear correlations, and a comparison of the resulting activation parameters highlight the importance of entropy in these •OH transfer reactions. Density functional theory calculations of the reaction profiles show a concerted process with one transition state for all radicals investigated and help to explain the electronic features of the OH rebound process.

| S-EPMC8559416 | biostudies-literature

Anionic Water Cluster Polymers [(H?O)18(OH)?]n2n- Is Stabilized by Bis(2,2'-bipyridine) Cupric Chloride [Cu(bipy)?Cl].

Project description:Anionic water clusters have long been studied to infer properties of the bulk hydrated electron. In particular, the question of whether the excess electron is on the surface of the cluster or in the interior of the clusters has been the subject of much speculation. The successes of solid-state physics are built on exploiting the regularity of atomic arrangements in crystal. Describing the crystalline order of solids is relatively straightforward. Here we report the crystal structure of an anionic water cluster polymer [(H?O)18(OH)?]n2n- moiety that is stabilized by bis(2,2'-bipyridine) cupric chloride [Cu(bipy)?Cl]- host.

| S-EPMC6017829 | biostudies-other

New Photosensitizers Based on Heteroleptic CuI Complexes and CO2 Photocatalytic Reduction with [NiII (cyclam)]Cl2.

Project description:Earth-abundant metal complexes have been attracting increasing attention in the field of photo(redox)catalysis. In this work, the synthesis and full characterisation of four new heteroleptic CuI complexes are reported, which can work as photosensitizers. The complexes bear a bulky diphosphine (DPEPhos=bis[(2-diphenylphosphino)phenyl] ether) and a diimine chelating ligand based on 1-benzyl-4-(quinol-2'yl)-1,2,3-triazole. Their absorption has a relative maximum in the visible-light region, up to 450 nm. Thus, their use in photocatalytic systems for the reduction of CO2 with blue light in combination with the known catalyst [NiII (cyclam)]Cl2 was tested. This system produced CO as the main product through visible light (λ=420 nm) with a TON up to 8 after 4 hours. This value is in line with other photocatalytic systems using the same catalyst. Nevertheless, this system is entirely noble-metal free.

| S-EPMC7497214 | biostudies-literature

The Mn cluster in the S(0) state of the oxygen-evolving complex of photosystem II studied by EXAFS spectroscopy: are there three Di-mu-oxo-bridged Mn(2) moieties in the tetranuclear Mn complex?

Project description:A key component required for an understanding of the mechanism of the evolution of molecular oxygen by the photosynthetic oxygen-evolving complex (OEC) in photosystem II (PS II) is the knowledge of the structures of the Mn cluster in the OEC in each of its intermediate redox states, or S-states. In this paper, we report the first detailed structural characterization using Mn extended X-ray absorption fine structure (EXAFS) spectroscopy of the Mn cluster of the OEC in the S(0) state, which exists immediately after the release of molecular oxygen. On the basis of the EXAFS spectroscopic results, the most likely interpretation is that one of the di-mu-oxo-bridged Mn-Mn moieties in the OEC has increased in distance from 2.7 A in the dark-stable S(1) state to 2.85 A in the S(0) state. Furthermore, curve fitting of the distance heterogeneity present in the EXAFS data from the S(0) state leads to the intriguing possibility that three di-mu-oxo-bridged Mn-Mn moieties may exist in the OEC instead of the two di-mu-oxo-bridged Mn-Mn moieties that are widely used in proposed structural models for the OEC. This possibility is developed using novel structural models for the Mn cluster in the OEC which are consistent with the structural information available from EXAFS and the recent X-ray crystallographic structure of PS II at 3.8 A resolution.

| S-EPMC3960400 | biostudies-literature

Lithio-marsturite, LiCa(2)Mn(2)Si(5)O(14)(OH).

Project description:Lithio-marsturite, ideally LiCa(2)Mn(2)Si(5)O(14)(OH), is a member of the pectolite-pyroxene series of pyroxenoids (hydro-pyroxenoids) and belongs to the rhodonite group. A previous structure determination of this mineral based on triclinic symmetry in space group P[Formula: see text] by Peacor et al. [Am. Mineral. (1990), 75, 409-414] converged with R = 0.18 without reporting any information on atomic coordinates and displacement param-eters. The current study redetermines its structure from a natural specimen from the type locality (Foote mine, North Carolina) based on single-crystal X-ray diffraction data. The crystal structure of lithio-marsturite is characterized by ribbons of edge-sharing CaO(6) and two types of MnO(6) octa-hedra as well as chains of corner-sharing SiO(4) tetra-hedra, both extending along [110]. The octa-hedral ribbons are inter-connected by the rather irregular CaO(8) and LiO(6) polyhedra through sharing corners and edges, forming layers parallel to ([Formula: see text]1[Formula: see text]), which are linked together by the silicate chains. Whereas the coordination environments of the Mn and Li cations can be compared to those of the corresponding cations in nambulite, the bonding situations of the Ca cations are more similar to those in babingtonite. In contrast to the hydrogen-bonding scheme in babingtonite, which has one O atom as the hydrogen-bond donor and a second O atom as the hydrogen-bond acceptor, our study shows that the situation is reversed in lithio-marsturite for the same two O atoms, as a consequence of the differences in the bonding environments around O atoms in the two minerals.

| S-EPMC3238580 | biostudies-literature

Crystal structure of tetra-wickmanite, Mn(2+)Sn(4+)(OH)6.

Project description:The crystal structure of tetra-wickmanite, ideally Mn(2+)Sn(4+)(OH)6 [mangan-ese(II) tin(IV) hexa-hydroxide], has been determined based on single-crystal X-ray diffraction data collected from a natural sample from Långban, Sweden. Tetra-wickmanite belongs to the octa-hedral-framework group of hydroxide-perovskite minerals, described by the general formula BB'(OH)6 with a perovskite derivative structure. The structure differs from that of an ABO3 perovskite in that the A site is empty while each O atom is bonded to an H atom. The perovskite B-type cations split into ordered B and B' sites, which are occupied by Mn(2+) and Sn(4+), respectively. Tetra-wickmanite exhibits tetra-gonal symmetry and is topologically similar to its cubic polymorph, wickmanite. The tetra-wickmanite structure is characterized by a framework of alternating corner-linked [Mn(2+)(OH)6] and [Sn(4+)(OH)6] octa-hedra, both with point-group symmetry -1. Four of the five distinct H atoms in the structure are statistically disordered. The vacant A site is in a cavity in the centre of a distorted cube formed by eight octa-hedra at the corners. However, the hydrogen-atom positions and their hydrogen bonds are not equivalent in every cavity, resulting in two distinct environments. One of the cavities contains a ring of four hydrogen bonds, similar to that found in wickmanite, while the other cavity is more distorted and forms crankshaft-type chains of hydrogen bonds, as previously proposed for tetra-gonal stottite, Fe(2+)Ge(4+)(OH)6.

| S-EPMC4384573 | biostudies-literature

A Novel Ruthenium-Decorating Polyoxomolybdate Cs₃Na₆H[MoVI14RuIV₂O50(OH)₂]·24H₂O: An Active Heterogeneous Oxidation Catalyst for Alcohols.

Project description:The first example of wholly inorganic ruthenium-containing polyoxomolybdate Cs₃Na₆H[MoVI14RuIV₂O50(OH)₂]·24H₂O (1) was isolated and systematically characterized by element analysis, infrared spectroscopy (IR), thermogravimetric analyses (TGA), X-ray photoelectron spectroscopy (XPS), energy dispersive X-ray spectroscopy (EDX) and single-crystal X-ray diffraction. Compound 1 is composed of an unprecedented {Mo14}-type isopolymolybdate with a di-ruthenium core precisely encapsulated in its center, exhibiting a three-tiered ladder-like structure. The title compound can act as an efficient heterogeneous catalyst in the transformation of 1-phenylethanol to acetophenone. This catalyst is also capable of being recycled and reused for at least ten cycles with its activity being retained under the optimal conditions.

| S-EPMC5848875 | biostudies-literature

Pyrosmalite-(Fe), Fe(8)Si(6)O(15)(OH,Cl)(10).

Project description:Pyrosmalite-(Fe), ideally Fe(II) (8)Si(6)O(15)(OH,Cl)(10) [refined composition in this study: Fe(8)Si(6)O(15)(OH(0.814)Cl(0.186))(10)·0.45H(2)O, octa-iron(II) hexa-silicate deca-(chloride/hydroxide) 0.45-hydrate], is a phyllosilicate mineral and a member of the pyrosmalite series (Fe,Mn)(8)Si(6)O(15)(OH,Cl)(10), which includes pyrosmalite-(Mn), as well as friedelite and mcgillite, two polytypes of pyrosmalite-(Mn). This study presents the first structure determination of pyrosmalite-(Fe) based on single-crystal X-ray diffraction data from a natural sample from Burguillos del Cerro, Badajos, Spain. Pyrosmalite-(Fe) is isotypic with pyrosmalite-(Mn) and its structure is characterized by a stacking of brucite-type layers of FeO(6)-octa-hedra alternating with sheets of SiO(4) tetra-hedra along [001]. These sheets consist of 12-, six- and four-membered rings of tetra-hedra in a 1:2:3 ratio. In contrast to previous studies on pyrosmalite-(Mn), which all assumed that Cl and one of the four OH-groups occupy the same site, our data on pyrosmalite-(Fe) revealed a split-site structure model with Cl and OH occupying distinct sites. Furthermore, our study appears to suggest the presence of disordered structural water in pyrosmalite-(Fe), consistent with infrared spectroscopic data measured from the same sample. Weak hydrogen bonding between the ordered OH-groups that are part of the brucite-type layers and the terminal silicate O atoms is present.

| S-EPMC3254272 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data