Recommended abbreviations within data names

The data names in the current core and powder dictionaries incorporate a number of abbreviated terms, listed below. It is suggested that other dictionaries should not proliferate these, but should stay with the same abbreviation for the same word. For example, difference, diffraction and diffractometer each have different abbreviations so future dictionary authors should stick with these. There are several cases (marked) where different abbreviations are used for the same word; in time COMCIFS should standardise on one as the preferred form for future use. There are no cases where the same abbreviation is used for different words.

ABBREVIATIONS USED IN CIF NAMES

CoreCIF 2.0, pdCIF 1.0, mmCIF 1.0

abbrev abbreviation
abs absolute (configuration, not structure)
absorpt absorption
alt alternative
amp amplitude
AN accession number
anal analyser
aniso *anisotropic
anisotrop *anisotropic
anom anomalous
ASTM American Society for Testing of Metals
asym asymmetric
atten attenuation
au arbitrary units
auth author
av average
ax axial
B B form of atomic displacement parameter (adp)
backgd *background
beg begin
bg *background
biol biology
bkg *background
bond bonding
Bsol B form of adp for solvent
calc calculated
calib calibration (pd)
cartn cartesian
CAS Chemical Abstract Service
char characterisation (pd)
chem chemical
chir chirality
clust cluster
coef coefficient
com common
comp component
conc concentration
conf conformation
config configuration
conform conformant
conn connectivity
cons constant
CSD Cambridge Structural Database
db database
defn definition
detc detector
der derivative
dev standard deviation
dict dictionary
dif *difference
diff *difference
diffr diffractometer
diffrn diffraction
displace displacement
dist distance
divg divergence
dom domain
dtime dead time
ens ensemble
eq *equatorial
equat *equatorial
equiv equivalent
eqn equation
esd standard uncertainty (estimated standard deviation)

See su
expt experiment
exptl experimental
fom figure of merit
fract fractional
Fsqd F squared
gen generation
gen generator
gen genetic
geom geometric
H-M Hermann-Mauguin
ha heavy atom
hbond hydrogen bond
hist history
horiz horizontal
I intensity
ICSD Inorganic Crystal Structure Database
id identifier
illum illumination
imag imaginary
inc increment
incl include
info information
instr instrument
Int international
ISBN International Standard Book Number
iso isotropic
iso isomorphous
ISSN International Standard Serial Number
IUCr International Union of Crystallography
IUPAC International Union of Pure and Applied Chemistry
len length
lim limit
loc lack of closure
ls least squares
max maximum
MDF Metals Data File
meanI mean intensity
meas measured
mid middle (between max and min)
min minimum
mod modification
mods modifications
mon monomer
monochr *monochromator (pd)
mono *monochromator (pd)
nat natural
NBS National Bureau of Standards

(now National Institute of Science and Technology)
NCA number of connected atoms
ncs non-crystalline symmetry
netI net intensity
NH number of connected hydrogen atoms
nha non-hydrogen atoms
norm normal
nst non-standard
nucl nucleic acid
num number
obs observed
oper operation
org organism
orient orientation
origx orthogonal coordinate matrix (PDB files)
os operating system
param parameter
pd powder diffraction
PDB Protein Data Bank
PDF Powder Diffraction File
perp perpendicular
phos phosphate
pk peak
polarisn polarisation
poly polymer
pos position
prep preparation
proc processed
prof profile
prot protein
ptnr partner
publ publication
R agreement index
rad radius
recd received
recip reciprocal
ref reference
refine refinement
refln reflection
reflns reflections
res resolution
restr restraints
rev revision
Rmerge agreement index of merging
rms root mean square
rot rotation
S goodness of fit
samp sample
scat scattering factor
seq sequence
sigI *sigma(I)
sigmaI *sigma(I)
sint sin theta
sint/lambda *sin(theta)/lambda
sol solvent
spec specimen
src source
std standard
stol *sin(theta)/lambda
struct structure
su standard uncertainty
suppl supplementary
sys systematic
tbar mean path length
temp temperature
tor torsion angle
tran *transformation
transf *transformation
transform *transformation
tvect translation vector (PDB files)
vert vertical
wR weighted agreement index
wt weight
* terms with multiple definitions
terms for which abbreviations are defined are sometimes found unabbreviated