This Cu-3ClPyd High Pressurereadme.txt file was generated on [201909012] by [K. R. O'Neal]


-------------------
GENERAL INFORMATION
-------------------


1. Title of Dataset 
Cu-3ClPyd High Pressure

2. Author Information


  Principal Investigator Contact Information
        Name: J. L. Musfeldt
           Institution: University of Tennessee
           Address:1416 Circle Drive
		    Knoxville, TN 37996-1600
           Email: musfeldt@utk.edu


  Associate or Co-investigator Contact Information
        Name:
           Institution:
           Address:
           Email:


  Alternate Contact Information
           Name:
           Institution:
           Address:
           Email:


3. Date of data collection (single date, range, approximate date) <suggested format YYYYMMDD>
2012-2014

4. Geographic location of data collection (where was data collected?): 
NSLS, Brookhaven National Lab, Brookhaven, NY

5. Information about funding sources that supported the collection of the data:
Research at the University of Tennessee was supported by the Petroleum Research Fund (52052-ND10) and the National Science Foundation (DMR-1063880). Work at Virginia Commonwealth University, the National Energy Research Scientific Computing Center,
the National Synchrotron Light Source at Brookhaven National Laboratory, and Argonne National Laboratory were supported by the U.S. Department of Energy under contracts DE-FG02-96ER45579, DE-AC02-05CH11231, DE-AC02-98CH10886, and DE-AC02-06CH11357 respectively. The use of U2A beamline was supported by COMPRES under NSF Cooperative Agreement EAR 11-57758 and CDAC (DE-FC03-03N00144). JAS acknowledges support from the Independent Research/Development program while serving at the National Science Foundation.


--------------------------
SHARING/ACCESS INFORMATION
-------------------------- 


1. Licenses/restrictions placed on the data:
None

2. Links to publications that cite or use the data:
https://www.nature.com/articles/srep06054

3. Links to other publicly accessible locations of the data:
N/A

4. Links/relationships to ancillary data sets:
N/A

5. Was data derived from another source? No
           If yes, list source(s):


6. Recommended citation for the data:
K.  R. O’Neal, T. V. Brinzari, J. B. Wright, C. Ma, S. Giri, J. A. Schlueter, Q. Wang, P. Jena, Z. Liu and J. L. Musfeldt. Pressure-induced  magnetic  crossover  driven  by  hydrogen  bonding  in  CuF2(H2O)2(3-chloropyridine), Sci. Rep. 4, 6054 (2104).



---------------------
DATA & FILE OVERVIEW
---------------------


1. File List
   A. Filename:        Cu-3ClPyd High Pressure.opj
      Short description:       Experimental and calculated infared and Raman spectra of CuF2(H2O)2(3-chloropyridine) at high pressures.


        
   B. Filename:        
      Short description:        


        
   C. Filename:        
      Short description:


2. Relationship between files:        N/A




3. Additional related data collected that was not included in the current data package: N/A




4. Are there multiple versions of the dataset? No
   If yes, list versions:
           Name of file that was updated:
                     i. Why was the file updated? 
                ii. When was the file updated?
           Name of file that was updated:
                      i. Why was the file updated?
                    ii. When was the file updated?






--------------------------
METHODOLOGICAL INFORMATION
--------------------------


1. Description of methods used for collection/generation of data: 
See the methods section of
https://www.nature.com/articles/srep06054


2. Methods for processing the data: Peak positions were tracked as a function of pressure using a standard Lorentzian profile in PeakFit.


3. Instrument- or software-specific information needed to interpret the data: Origin


4. Standards and calibration information, if appropriate: N/A


5. Environmental/experimental conditions: Sample loaded inside diamond anvil cell with appropriate pressure medium.


6. Describe any quality-assurance procedures performed on the data: N/A


7. People involved with sample collection, processing, analysis and/or submission:
K.  R. O’Neal, T. V. Brinzari, J. B. Wright, C. Ma, S. Giri, Q. Wang, P. Jena, Z. Liu and J. L. Musfeldt.





-----------------------------------------
DATA-SPECIFIC INFORMATION FOR: [FILENAME]
-----------------------------------------
<create sections for each dataset (or file if appropriate) included>


1. Number of variables:


2. Number of cases/rows: 


3. Variable List
    A. Name: [variable name]
       Description: [description of the variable]
                    Value labels if appropriate



    B. Name: [variable name]
       Description: [description of the variable]
                    Value labels if appropriate



4. Missing data codes:
        Code/symbol        Definition
        Code/symbol        Definition


5. Specialized formats of other abbreviations used