This Supporting Electronic Data readme.txt file was generated on 20250702 by Lyle Isaacs

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GENERAL INFORMATION
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1. Title of Dataset: Supporting Electronic Data 

2. Author Information:

First Author: Dr. Suvenika Perera
Institution: University of Maryland College Park
Address: Department of Chemistry and Biochemistry, 8051 Regents Dr.

Crystallographic co-author: Dr. Peter Y. Zavalij
Institution: University of Maryland College Park
Address: Department of Chemistry and Biochemistry, 8051 Regents Dr.
Email: pzavalij@umd.edu

Principal Investigator Contact Information:
Name: Prof. Dr. Lyle Isaacs
Institution: University of Maryland College Park
Address: Department of Chemistry and Biochemistry, 8051 Regents Dr.
Email: LIsaacs@umd.edu

3. Date of data collection: 2020101  20241201

4. Geographic location of data collection: College Park, Maryland, United States 

5. Information about funding sources that supported the collection of the data:

Past support: National Science Foundation (CHE-1807486)
Current Support: National Institute of General Medical Sciences of the National Institutes of Health (R35GM153362)
Fellowships from University of Maryland to S.P.: G. Forrest Woods Fellowship and the Charlotte Kraebel PhD 59 Endowed Award in Organic Chemistry.

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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: None

2. Links to publications that cite or use the data: None

3. Links to other publicly accessible locations of the data: None

4. Links/relationships to ancillary data sets: None

5. Was data derived from another source? No

6. Recommended citation for the data: None

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DATA & FILE OVERVIEW
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1. File List: 
A. Filename: Figure 3, Figure 4, Figure 5 G2W3 Xray, Figure 6 G2W1 Xray, Figure 7 S15 and S18, Figure 8 and S16, Figure 9 and S17 (folders)
Short description: These folders contain the electronic NMR, UV/Vis, and crystallographic data files used to create the corresponding figures in the main text of the publication.
B. Filename: Figure S1  Figure S14 (folders)
Short description: These folders contain the electronic NMR and UV-Vis data used to create the corresponding Supporting Information figures, respectively.

2. Conventions used in the data files:
In files containing UV/Vis raw data, the molecule name might not reflect the final version of the paper.  In these instances: G2W1 = A; G2W2 = B; G2W3 = D; G2W4 = E; H2 = H2. For UV/Vis data files, the headings indicate the concentration of the dye, the name of the dye, the volume of the dye, the name of the host, the incubation duration, and the trial number.  Some of the headings will contain the amount of the host used and the dilution factor when applicable. Some of these headings might use hyphens - in the place of a period . to indicate the decimals of the concentrations due to some computer file-reading limitations. For example, 38 mM_methylene violet_6-4ml_A_2mg_1hr_1 can be read as the data obtained for the first trial after incubating 2 mg of G2W1 with an aq. solution of methylene violet (38 mM 6.4 mL) for 1h. 

3. Relationship between files: Not applicable

4. Additional related data collected that was not included in the current data package: Not applicable

5. Are there multiple versions of the dataset? No

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METHODOLOGICAL INFORMATION
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1. Description of methods used for collection/generation of data: 
The methods used to collect the data are described in the published versions of the paper and the experimental section of the Supporting Information.

2. Methods for processing the data: NMR data was processed using the Topspin software package.  UV/Vis and fluorescence data was exported in .csv format and processed / analyzed using ScientistTM 3.0 software

3. Instrument- or software-specific information needed to interpret the data: Not applicable

4. Standards and calibration information, if appropriate: The NMR spectra are referenced relative to residual protonated solvent signal (e.g. HOD).

5. Environmental/experimental conditions: The conditions are presented in the captions of the Figures in the Supporting Information file.

6. Describe any quality-assurance procedures performed on the data: Not applicable.

7. People involved with sample collection, processing, analysis and/or submission: Collin Vincent, David King, Steven L. Murkli, and Lyle Isaacs

