Chloridobis(ethyl-enediamine-κN,N')(n-pentyl-amine-κN)cobalt(III) dichloride monhydrate.
01 Jul 2009-Acta Crystallographica Section E-structure Reports Online (International Union of Crystallography)-Vol. 65, Iss: 7
TL;DR: The title complex, [CoCl(C5H13N)(C2H8N2)2]Cl2·H2O, comprises one chloridobis(ethylenediamine)(n-pentylamine)cobalt(III) cation, two chloride counter-anions and a water molecule.
Abstract: The title complex, [CoCl(C5H13N)(C2H8N2)2]Cl2·H2O, comprises one chloridobis(ethylenediamine)(n-pentylamine)cobalt(III) cation, two chloride counter-anions and a water molecule. The CoIII atom of the complex is hexacoordinated by five N and one Cl atoms. The five N atoms are from two chelating ethylenediamine and one n-pentylamine ligands. Neighbouring cations and anions are connected by N—H⋯Cl and N—H⋯O hydrogen bonds to each other and also to the water molecule.
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TL;DR: In this paper, structural integrated cobalt(III) complexes showing interesting surface affinity in the interfacial electron transfer reactions were synthesized by incorporating alkyl amines into the coordination sphere of cis-[CoIII(en)2(RNH2)Cl]Cl2.
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TL;DR: In the title compound, [CoCl(C2H8N2)2(C7H9N)]Cl2·H2O, the CoIII ion has a distorted octahedral coordination environment and is surrounded by four N atoms in an equatorial plane, with the other N and Cl atoms occupying the axial positions.
Abstract: In the title compound, [CoCl(C2H8N2)2(C7H9N)]Cl2·H2O, the CoIII ion has a distorted octahedral coordination environment and is surrounded by four N atoms in an equatorial plane, with the other N and Cl atoms occupying the axial positions. The crystal packing is stabilized by N—H⋯O, N—H⋯Cl and O—H⋯Cl interactions.
4 citations
TL;DR: In this paper, the role of RNH 2 moiety in modifying compact structure of nano-TiO 2 −cobalt(III)-RNH 2 compound, redox power of semiconductor surface, and the proposed mechanism of interfacial electron transfer reactions were investigated.
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TL;DR: In this article, the effect of RNH 2 on luminescence, electrochemical and magnetic properties of cis-[Co III (en) 2 ( R NH 2 )Cl 2 has been rationalized.
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TL;DR: In the title compound, [CoCl(CH5N)(C3H10N2)2]Cl2·H2O, the CoIII ion has an octahedral coordination environment and is surrounded by four N atoms of two propane-1,3-diamine ligands in the equatorial plane, with another N atom of the methylamine ligand and a Cl atom occupying the axial positions.
Abstract: In the title compound, [CoCl(CH5N)(C3H10N2)2]Cl2·H2O, the CoIII ion has an octahedral coordination environment and is surrounded by four N atoms of two propane-1,3-diamine ligands in the equatorial plane, with another N atom of the methylamine ligand and a Cl atom occupying the axial positions. The crystal packing is stabilized by intermolecular N—H⋯O, N—H⋯Cl, and O—H⋯Cl interactions, generating a three-dimensional network.
2 citations
Additional excerpts
...For related structures, see: Anbalagan et al. (2009); Lee et al. (2007); Ramesh et al. (2008); Ravichandran et al. (2009)....
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References
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TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Abstract: An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
81,116 citations
Additional excerpts
...…= (Fo2 + 2Fc2)/3 S = 1.10 (Δ/σ)max = 0.006 5510 reflections Δρmax = 0.52 e Å−3 181 parameters Δρmin = −0.35 e Å−3 3 restraints Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 Primary atom site location: structure-invariant direct methods Extinction…...
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TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.
Abstract: Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions.
13,163 citations
TL;DR: A least-squares procedure is described for modeling an empirical transmission surface as sampled by multiple symmetry-equivalent and/or azimuth rotation-equ equivalent intensity measurements.
Abstract: A least-squares procedure is described for modeling an empirical transmission surface as sampled by multiple symmetry-equivalent and/or azimuth rotation-equivalent intensity measurements. The fitting functions are sums of real spherical harmonic functions of even order, ylm(− u0) + ylm(u1), 2 ≤ l = 2n ≤ 8. The arguments of the functions are the components of unit direction vectors, −u0 for the reverse incident beam and u1 for the scattered beam, referred to crystal-fixed Cartesian axes. The procedure has been checked by calculations against standard absorption test data.
7,395 citations
"Chloridobis(ethyl-enediamine-κN,N')..." refers background in this paper
...Bruker Kappa-APEX2 CCD diffractometer Absorption correction: multi-scan (Blessing, 1995) Tmin = 0.719, Tmax = 0.816 23262 measured reflections 5510 independent reflections 4506 reflections with I > 2 (I) Rint = 0.029...
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...…Radiation source: fine-focus sealed tube 4506 reflections with I > 2σ(I) Monochromator: graphite Rint = 0.029 T = 293 K θmax = 30.7º ω and φ scans θmin = 1.7º Absorption correction: multi-scan (Blessing, 1995) h = −15→15 Tmin = 0.719, Tmax = 0.816 k = −8→10 23262 measured reflections l = −33→33...
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TL;DR: In this paper, an automatic procedure for recovering a complete crystal structure after a direct phasing process is described, which consists mainly of a Fourier recycling method that can be implemented in any direct-methods package.
Abstract: An automatic procedure for recovering a complete crystal structure after a direct phasing process is described. The procedure consists mainly of a Fourier recycling method that can be implemented in any direct-methods package. The residual R value attained at the end of the process provides an estimate of the degree of success of the structure determination. The procedure can also be applied using a small molecular fragment as prior information. The procedure has been implemented into SIR92, the successor to SIR88.
4,975 citations