Differences between versions 2.4 and 2.3 of the core CIF Dictionary

Contents

Syntax
Dictionary contents

Syntax

• Version 2.4 of the core dictionary is fully compliant with the version 1.1 CIF specification

Dictionary contents

A full revision history lists all the changes made to the working draft of the dictionary. Numerous editorial changes were made to improve consistency, clarity of expression and presentation during the publication process for International Tables for Crystallography Volume G: Definition and exchange of crystallographic data (version 2.3.2). Subsequent significant changes include:

• Added new flags notdet, dual, other to _atom_sites_solution_ to reflect new techniques and to characterise absent information.
• Added a number of items to characterise the enantioexcess: _chemical_enantioexcess_bulk, _chemical_enantioexcess_bulk_technique, _chemical_enantioexcess_crystal, _chemical_enantioexcess_crystal_technique.
• Added new data items _diffrn_reflns_Laue_measured_fraction_full, _diffrn_reflns_Laue_measured_fraction_max, _diffrn_reflns_point_group_measured_fraction_full, _diffrn_reflns_point_group_measured_fraction_max.
• Clarified definition of _diffrn_standards_decay_% and added examples.
• Clarified definitions of _exptl_absorpt_correction_T_max, _exptl_absorpt_correction_T_min and added items _exptl_transmission_factor_max and _exptl_transmission_factor_min.
• Added new data item _geom_bond_multiplicity.
• Added new data items _publ_author_email, _publ_section_related_literature, _publ_section_keywords.
• Added new data items _refine_ls_F_calc_details, _refine_ls_F_calc_formula, _refine_ls_F_calc_precision.
• Added explanatory text and enumeration default values to the relevant items in the SYMMETRY_EQUIV and SPACE_GROUP_SYMOP categories to enhance compatibility and clarify the ordering of listed symmetry-equivalent positions.

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Updated 11 March 2008