Appendix C: Numeric Fields
Fields located in NUMERIC sub-menu called from SEARCH menu (see Section 3.2 Ex.
Note: Fields marked by (r ) are real numbers, all others are integer
- CODEN Journal code number assigned by the CCDC (see on-line HELP
& Vol.3, Appendix 4)
- MSDBIB Entry number from the CCDC reference book series which
covered publications for the years up to 1983. In the form
vv.cc.nnn, where vv = MSD volume no., cc = CSD chemical class
(see CLASS below), nnn = MSD sequence number
- NBSIDNUMBER Cross reference to the Crystal Data database.
- YEAR Year of publication, e.g. 1976
- CLASS CSD chemical class number. The 11 chemical classes are
defined in on-line HELP or Vol.3, Appendix 2.
Compounds may be assigned to up to 4 classes.
CLASS searches all classifications.
- MATFLAG Flag indicating 'status' of matching of the chemical
and crystallographic structures (see Section 1.3 of this Guide)
0 = not yet attempted, 1 = not matched, 2 = partially matched
(not all residues are matched), 3 = perfectly matched, 4 = impossible.
- MAXATOMICNO Maximum atomic number of any element in the structure
- NRESIDUES Number of different bonded units or ions (residues) in
- BRV1 Bravais lattice type of published unit cell
(see on-line HELP, Vol.2, p.7-8 for numerical assignments).
- BRV2 Bravais lattice type of reduced unit cell (references
- DENC (r) Density calculated by CCDC.
- DENX (r) Density calculated and reported by authors.
- METRICCLASS Metric class number of unit cell (see Mighell & Rodgers,
Acta Cryst., A36, 321, 1980).
- RCPn (r) Reduced unit-cell parameters (n = 1 - 6). For searches of
- RCVOLUME (r) Reduced cell volume.
- SPGNUMBER Space group number from International Tables for Crystallography.
- ZPRIME (r) The number of formula units per crystallographic asymmetric unit.
- ZVALUE (r) The number of formula units per unit cell.
- COORDINATES Number of atoms in crystal chemical unit (asymmetric
unit plus any symmetry-generated atoms) recorded in the CSD.
- INTFLAG Flag for method of data collection: 0 = unknown,
1 = photographic/visual, 2 = photographic/densitometer,
3 = diffractometer.
- SIGFLAG Flag recording the mean esd of a C-C bond length as:
0 = unknown, 1 = up to 0.005, 2 = 0.006 - 0.010, 3 = 0.011 - 0.030,
4 = 0.031Å and above.
- RFACTOR (r) Crystallographic R-factor in decimal form (0.010 = 10%).
- TEMPERATURE Temperature at which diffraction data collected
(room temperature is standardized at 295K).
- ADATE Date this entry was archived to the CSD (as yyyymmdd)
- CATFLAG Category of CSD entry as: 1,2 = currently CCDC use
only, 3 = standard CSD entry, 4 = CSD entry created from PDB.
- MDATE Date this entry was last modified in CSD records (as yyyymmdd)
- TOLERANCE (r) Bonding tolerance used in creating crystallographic
connectivity from sum of covalent radii: i and j bonded if distance
d(ij) in range r(i) + r(j) + or - tolerance. (See Appendix E)
- NW0n CCDC use only
- BATCH CCDC use only