Crystallographic Information Framework

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Suggestion for new CIF data item

Status: Under review

A short term addition to the basic IUCr data name for the recording of constaints applied to a refinement in the format actually used by the program

Simple example:

RIDE C( 119,X'S) H(1191,X'S)
RIDE C( 120,X'S) H(1202,X'S) H(1201,X'S) H(1203,X'S)
RIDE C( 207,X'S) H(2071,X'S) H(2072,X'S)
RIDE C( 209,X'S) H(2091,X'S)
RIDE C( 210,X'S) H(2101,X'S)

Contributed by David Watkin on 13 Apr 2012

 

_iucr_refine_instruction_details_constraints

Definition:

Example:

Category:

 

Any other attributes suggested by the submitter are listed here:











     

     



  
  

  							
    
  
    
 
      
      

  
						
  




International Tables for Crystallography


Volume G: Definition and exchange of crystallographic data


First online edition (2006)


Edited by S. R. Hall and B. McMahon



An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.