Silver Complex of an N-Heterocyclic Carbene Ligand with Bulky Thiocarbamate Groups

The synthesis of a new N-heterocyclic carbene with bulky S-arylthiocarbamate substituents was devised from the condensation between 2-chloromethyl-4-methy-l,6-[3,5-bis(trifluoromethyl)phenyl]-S-phenyl-N,N-dimethylthiocarbamate and imidazole, resulting in the proligand N,N’-bis[(2-S-(N’’,N’’-dimethylthiocarbamoyl)-5-methyl)phenylmethyl]imidazolium iodide [H(S-carb)2NHC]I. This newly synthesized proligand was crystallographically characterized, thus confirming its identity; its stability was established in several solvents, resulting in air oxidation in methanolic solution, giving rise to the decomposition product N,N’-bis[(2-S-(N’’,N’’-dimethyl thiocarbamoyl)-5-methyl)phenylmethyl]-4,5-dimethoxyimidazolyl-2-one. Reaction of the proligand with silver oxide afforded the corresponding complex [(S-carb)2NHC]AgI, which was fully characterized by spectroscopic techniques.

. FAB + MS of 1 and its most important fragments.          Table S4. Bond lengths and angles for 3

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Datablock: I
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If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process. If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via you should upload your CIF via . If you wish to submit your CIF for publication in IUCrData . If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site. 0 ALERT level A = Most likely a serious problem -resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Alert level A
PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Publication of your CIF
You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.
If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

Validation response form
Please find below a validation response form (VRF) that can be filled in and pasted into your CIF. If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via you should upload your CIF via . If you wish to submit your CIF for publication in IUCrData . If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site. Abstract of paper in English.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Publication of your CIF
You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.
If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

Validation response form
Please find below a validation response form (VRF) that can be filled in and pasted into your CIF. If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via you should upload your CIF via . If you wish to submit your CIF for publication in IUCrData . If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.