Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"

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Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, DaRUS, V1

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Description	All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spectroscopy and the spectra can be found in NMR folder. The NMR folder also contains NMR experiments mentioned in the paper and shown in the Supplementary Information. NMR Spectra are named according to the numbering in the publication. Crystal data (see related datasets) is deposited in the Cambridge Structural Database (CSD) of the Cambridge Crystallographic Data Centre (CCDC)
Subject	Chemistry
Keyword	N‑Heterocyclic Carbene, Molybdenum, Isomer
Related Publication	Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, and Michael R. Buchmeiser. Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2022 41 (10), 1232-1248 doi: 10.1021/acs.organomet.2c00129
Notes	The structure of data and the names of compounds are the same as in the main publication.
Data Generation	Simulation; Analysis; Experiment
License/Data Use Agreement	CC BY 4.0

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	NMR-1.zip Data/ZIP Archive - 109.8 MB Published Sep 6, 2023 8 Downloads MD5: 4ab5b0c1db9604dc012df9dbe374626b	Preview "Data/NMR-1.zip" Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	NMR-2.zip Data/ZIP Archive - 69.7 MB Published Sep 6, 2023 5 Downloads MD5: 3d181d35871568e14ba68f3908bd8aac	Preview "Data/NMR-2.zip" Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	NMR-3.zip Data/ZIP Archive - 18.0 MB Published Sep 6, 2023 10 Downloads MD5: 31f2a7f34aefa1c02072ce469df89dd1	Preview "Data/NMR-3.zip" Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	x-ray data.zip Data/ZIP Archive - 1.3 MB Published Sep 6, 2023 6 Downloads MD5: a04054c108699f5d26abc28603404b7d	Preview "Data/x-ray data.zip" Access File File Access Public Download Options ZIP Archive Download Metadata Data File Citation EndNote XML RIS BibTeX

Citation Metadata

Persistent Identifier	doi:10.18419/darus-3685
Publication Date	2023-09-06
Title	Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"
Author	Elser, Iris (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0002-7569-9560 Schowner, Roman (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0003-1728-2203 Stöhr, Laura (Institut für Polymerchemie, Universität Stuttgart) Herz, Katharina (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0002-3431-9357 Benedikter, Mathis (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0001-5711-6846 Sen, Suman (Institut für Polymerchemie, Universität Stuttgart) - GND: 1112350470 Frey, Wolfgang (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0002-6522-4190 Wang, Dongren (Institut für Polymerchemie, Universität Stuttgart) - GND: 124116817 Buchmeiser, Michael (Institut für Polymerchemie, Universität Stuttgart) - ORCID: 0000-0001-6472-5156
Point of Contact	Use email button above to contact. Buchmeiser, Michael (Institut für Polymerchemie, Universität Stuttgart)
Description	All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spectroscopy and the spectra can be found in NMR folder. The NMR folder also contains NMR experiments mentioned in the paper and shown in the Supplementary Information. NMR Spectra are named according to the numbering in the publication. Crystal data (see related datasets) is deposited in the Cambridge Structural Database (CSD) of the Cambridge Crystallographic Data Centre (CCDC)
Subject	Chemistry
Keyword	N‑Heterocyclic Carbene https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51369 (ChEBI) Molybdenum http://data.loterre.fr/ark:/67375/37T-L0SBNFJX-G (Loterre Chemistry Vocabulary) Isomer https://www.wikidata.org/wiki/Q127950 (Wikidata)
Topic Classification	Organometallic Chemistry (LCSH) https://id.loc.gov/authorities/subjects/sh86004134
Related Publication	Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, and Michael R. Buchmeiser. Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2022 41 (10), 1232-1248 doi: 10.1021/acs.organomet.2c00129 https://doi.org/10.1021/acs.organomet.2c00129
Notes	The structure of data and the names of compounds are the same as in the main publication.
Language	English
Funding Information	DFG: 358283783 - SFB 1333
Project	Project B02 (Level 1)
Depositor	Dongren, Wang
Deposit Date	2023-08-17
Related Dataset	Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157493: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bf1kd (Crystal data of 4d) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157394: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bdyc2 (Crystal data of 4h) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157494: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bf1lf (Crystal data of 4i) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157392: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bdy90(Crystal data of 4j) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157495: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bf1mg (Crystal data of 4l) ; Michael R. Buchmeiser, Suman Sen, Christina Lienert, Laura Widmann, Roman Schowner, Katharina Herz, Philipp Hauser, Wolfgang Frey, Dongren Wang CCDC 1453115: Experimental Crystal Structure Determination, 2016, DOI: 10.5517/ccdc.csd.cc1ks2p3 (Crystal data of 4n) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157496: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bf1nh (Crystal data of 5a) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157497: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bf1pj (Crystal data of 5d) ; Iris Elser, Roman Schowner, Laura Stöhr, Katharina Herz, Mathis J. Benedikter, Suman Sen, Wolfgang Frey, Dongren Wang, Michael R. Buchmeiser CCDC 2157393: Experimental Crystal Structure Determination, 2022, DOI: 10.5517/ccdc.csd.cc2bdyb1 (Crystal data of 5i)

Process Metadata

Software	MestReNova (to process NMR data) Version: 12 e.g. Proprietary/ Non-Commercial/Open-Source
Instruments	Bruker Avance III 400

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Data Generation	Simulation; Analysis; Experiment

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