<< >> Contents

FORMAT OF THE FBIB FILE


The FBIB file is the bibliographic file which was used by the program BIBSER in Versions 1/2 of the Cambridge Crystallographic Structural Database System.

An appreciation of the structure and contents of an FBIB entry can be gained by examination of a simple example:

ABINOR01  790910     1   0  71  81 113 117 120 124 128 153 160 164
BETA-D,L-ARABINOPYRANOSE (NEUTRON STUDY, FOR STEREOISOMER SEE ABINOS) C5 H10 O5
S.TAKAGI,S.NORDENSON,G.A.JEFFREY107,35,991,1979 ACTA CRYSTALLOGR.,SECT.B11.45.41
/45

The first line of the entry is always the directory record. This contains the reference code, the accession date and then the address of each of the bibliographic information types which follow on subsequent lines.

Thus:

The structure of an entry in the FBIB file consist of two logical records:

Directory Record

The format is (A8,2X,I6,2X,12I4)

The contents of the record are :

Cols.
1- 8 Reference code
11-16 Accession date
19-22 Address for start of compound name
23-26 Address for start of compound name synonym
27-30 Address for start of molecular formula
31-34 Address for start of authors' names
35-38 Address for start of journal coden
39-42 Address for start of journal volume
43-46 Address for start of journal page
47-50 Address for start of journal year
51-54 Address for start of journal name
55-58 Address for start of MSD bibliographic reference
59-62 Address for start of chemical classification
63-66 Address of last character of entry

Notes on the Directory Record

  1. The accession date is the date when the entry was first archived to the database.

    It takes the form: yymmdd

    where

    yy is year
    mm is month
    dd is day
    Entries archived to the database up to and including December 1971 all have accession date 711231.

  2. The addresses given in cols.19-62 indicate the column number for the start of the appropriate bibliographic information type.
    Column1 is the first column of the first line of bibliographic information.
    Column 81 is the first column of the second line of bibliographic information, etc. etc.

  3. If an address in cols.19-62 is 0 then this indicates that the bibliographic information type is absent.
    Thus, in the above example, the compound name synonym is absent.

  4. The address of the last character of the entry is a number divisible by 4.
    The last information type in the entry, viz. the chemical classification, is padded out with blanks, where necessary, so that the total number of characters is divisible by 4.

Bibliographic Information Record

The bibliographic information is held in (20A4) format and the start of each information type is indicated by the addresses in the directory record. The last record is padded with blanks to the end of the 80-byte logical record.

Some notes are now provided regarding the contents of these seven fields and the conventions used in the database. A small set of example records is given; some of the notes refer to these by reference code.

1. COMPOUND NAME

The compound name is always terminated by a blank character.

2. COMPOUND NAME SYNONYM

If the entry contains a compound name synonym then the same rules and conventions apply as for the compound name. For an example see AALPRO.

For amino-acids and peptides in basic class 48 the synonym record carries peptide sequence information.

For an example see AAGAGG10.

The compound name synonym is terminated by a blank character.

3. MOLECULAR FORMULA

The molecular formula is recorded, in upper-case, as the separate formulae of the individual residues of the compound.

Thus, the 3-residue compound sodium acetate dihydrate would be formulated:

C2 H3 O2 -,NA1 +,2(H2 O1)

Each residue formula is separated from the next by ,

The general syntax of a formula is :

pre-multiplier (elements with atom numbers charge) post-multiplier

Elements are ordered C then H then D then others alphabetic. Atom numbers are integers immediately following the element symbols.
For simple examples see AACFAZ10, AACMHX10, ABGPON, ABINOR01
For examples involving deuterium see ACIMRU10

Single charges take the form + or - see AACRUB01
Multiple charges take the form eg. ++ or -- see ACIMRU10

Pre-multipliers take the form :

m where m is integer or non-integer see AAGAGG10
X where the stoichiometry is indeterminate see ADURAC
N or mN for polymeric formulations see ACMPCD

A pre-mutiplier requires that the subsequent element/atom numbers and charge be enclosed within parentheses.

Post-multipliers are applicable only to polymeric formulations and take the form N or mN (see ACMPCD)
A post-multiplier is always preceded by )

The molecular formula is terminated by a blank character.

4. AUTHORS' NAMES

  • Authors' names are recorded in upper-case.
  • Each name consists of initial(s) terminated by . followed by the surname eg. A.B.SMITH
  • Each name is separated from the next by ,
  • Non-English language diacritical marks are not retained.
  • Chinese names are spelt in full see BACGAN
  • 5. JOURNAL REFERENCE

    The journal reference is recorded with respect to 5 parameters : coden, volume, page, year, name

    6. MSD BIBLIOGRAPHIC REFERENCE

    During the years 1970-1984 the CCDC, in conjunction with the International Union of Crystallography, published 15 bibliographic volumes in the series "Molecular Structures and Dimensions" (MSD). These volumes contained classified bibliographies covering the literature to mid-1982.

    The reference number takes the form: vv.cc.nnn

    where

    vv is the volume number
    cc is the basic class number
    nnn is the sequence number within class cc

    For example, entry AACFAZ10 has reference number 15.38.151

    7. CHEMICAL CLASSIFICATION

    Each entry is classified with respect to 86 chemical classes. A full list of these classes is given in chapter 2 of this volume.

    The classification refers to an individual residue and normally only 1 or 2 residues are classified.

    For example, see ABGPON. It has chemical classification 1/45,1/32

    This indicates that :

    residue 1 is classified in 45 (carbohydrates)
    and also classified in 32 (hetero-N, 3-,4-5-membered monocyclic)

    See also ADURAC in which both residues 1 and 2 are classified: 1/47,1/46,1/45,1/44,2/36

    Examples of FBIB entries

    AACFAZ10  831006     1   0  97 115 149 153 156 160 164 193 202 212
    N,N'-BIS(3-ACETYL-4-(2-CHLOROPHENYL)-4-HYDROXY-2-METHOXYCROTONIC ACID LACTONE)-A
    ZINE (RED FORM) C26 H22 CL2 N2 O6 T.ISHIDA,M.INOUE,K.NASU,T.KURIHARA591,39,470,1
    983 ACTA CRYST.,C (CR.STR.COMM.)15.38.1511/38,1/09
    
    AACMHX10  750417     1   0  90 101 129 133 136 141 145 160 167 172
    ALPHA-ACETOXY-ALPHA,2-ANTI-DIPHENYLMETHYLENE-CYCLOHEXANE (FOR STEREOISOMER SEE S
    ACMHX10) C21 H22 O2 F.P.VAN REMOORTERE,J.J.FLYNN004,96,6593,1974 J.AM.CHEM.SOC.7
    .21.121/21
    
    AACRHA    711231     1   0  73 116 128 132 135 140 144 162 169 172
    TETRA-AMMONIUM BIS(BIS(MU-2--ACETATO-O,O')-BROMO-RHODIUM(IV)) DIBROMIDE C8 H12 B
    R2 O8 RH2 --, 2(BR1 -), 4(H4 N1 +) L.M.DIKAREVA001,21,A140,1966 ACTA CRYSTALLOGR
    .2.81.571/81
    
    AACRUB01  810707     1   0 128 154 175 179 182 186 190 202 210 216
    DIAQUA-TETRAKIS(MU-2--ACETATO)-DI-RUTHENIUM TETRAFLUOROBORATE (RE-REFINEMENT OF
    DATA OF BINO ET AL., INORG.CHEM. 18,2599,1979) C8 H16 O10 RU2 +, B1 F4 - R.E.MAR
    SH,V.SCHOMAKER009,20,299,1981 INORG.CHEM.13.81.341/81
    
    AADMPY10  830514     1   0  90 118 139 143 146 150 154 166 174 184
    2,4-DIAMINO-5-(1-ADAMANTYL)-6-METHYLPYRIMIDINE ETHANESULFONATE (ANTINEOPLASTIC A
    CTIVITY) C15 H23 N4 +, C2 H5 O3 S1 - V.CODY,S.F.ZAKRZEWSKI151,25,427,1982 J.MED.
    CHEM.15.44.411/44,1/31
    
    AAGAGG10  790322     1  82 118 142 168 172 176 181 185 200 208 212
    CYCLO(L-ALANYL-L-ALANYL-GLYCYL-L-ALANYL-GLYCYL-GLYCYL) DIHYDRATE (AT -135 DEG.C)
     PEPSEQ C=6 ALA-ALA-GLY-ALA-GLY-GLY- C15 H24 N6 O6, 2(H2 O1) M.B.HOSSAIN,D.VAN D
    ER HELM004,100,5191,1978 J.AM.CHEM.SOC.11.48.381/48
    
    AALPRO    760818     1 111 144 167 191 195 198 201 205 217 224 228
    3-ALPHA-ALLYL-1-METHYL-4-PROPIONOXYPIPERIDINE HYDROCHLORIDE (ANALGETIC ACTIVITY,
     FOR STEREOISOMER SEE BALPRO) ALPHA-ALLYLPRODINE HYDROCHLORIDE C18 H26 N1 O2 +,
    CL1 - P.S.PORTOGHESE,E.SHEFTER151,19,55,1976 J.MED.CHEM.8.33.541/33
    
    AAZDCO    721009     1   0  99 125 134 138 141 146 150 162 169 180
    (+)-546--TRANS-DINITRO(1,10-DIAMINO-4,7-DIAZADECANE) COBALT(III) BROMIDE (ABSOLU
    TE CONFIGURATION) C8 H22 CO1 N6 O4 +, BR1 - N.C.PAYNE009,11,1376,1972 INORG.CHEM
    .4.76.191/76,1/83
    
    ABDECO10  740130     1   0 102 129 152 156 159 164 168 193 200 208
    8-ACETOXY-6-(2,4-DIMETHOXY-5-BROMOPHENYL)-3-METHYL-TRICYCLO(5.2.1.0-3,8-)DECAN-2
    -ONE BENZENE SOLVATE C21 H25 BR1 O5, 0.5(C6 H6) R.RAMACHANDRA,K.VIJAYAN107,29,19
    45,1973 ACTA CRYSTALLOGR.,SECT.B6.31.291/31,1/17
    
    ABGPON    780901     1   0  98 113 131 135 138 143 147 172 180 188
    1-ACETYL-3-BENZAMIDO-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYLOXY)-CDELTA-
    3--2-PYRROLINONE C27 H30 N2 O13 A.MERCER,J.TROTTER107,34,1596,1978 ACTA CRYSTALL
    OGR.,SECT.B10.45.591/45,1/32
    
    ABINOR01  790910     1   0  71  81 113 117 120 124 128 153 160 164
    BETA-D,L-ARABINOPYRANOSE (NEUTRON STUDY, FOR STEREOISOMER SEE ABINOS) C5 H10 O5
    S.TAKAGI,S.NORDENSON,G.A.JEFFREY107,35,991,1979 ACTA CRYSTALLOGR.,SECT.B11.45.41
    /45
    
    ACIMRU10  740718     1   0 132 177 225 229 232 236 240 255 261 264
    TRANS-TETRA-AMMINE-CARBONYL-(4,5-DIMETHYLIMIDAZOLIUM-2-YL) RUTHENIUM(II) HEXAFLU
    OROPHOSPHATE HEXADEUTERO-DIMETHYLSULFOXIDE SOLVATE C6 H20 N6 O1 RU1 ++, 2(F6 P1
    -), C2 D6 O1 S1 R.J.SUNDBERG,R.F.BRYAN,I.F.TAYLOR JUNIOR,H.TAUBE004,96,381,1974
    J.AM.CHEM.SOC.6.71.41/71
    
    ACMPCD    790511     1   0  60  96 111 115 118 123 127 139 147 156
    AQUO-(5'-CYTIDINE-MONOPHOSPHATE) CADMIUM(II) SESQUIHYDRATE (C9 H14 CD1 N3 O9 P1)
    N, 1.5N(H2 O1) J.K.SHIBA,R.BAU009,17,3484,1978 INORG.CHEM.11.83.261/83,1/47
    
    ADURAC    750829     1   0  61 105 130 134 138 142 146 162 169 192
    ADENYLYL-3',3'-URIDINE 9-AMINOACRIDINE DINUCLEOTIDE HYDRATE C19 H23 N7 O12 P1 -,
     C13 H11 N2 +, X(H2 O1) N.C.SEEMAN,R.O.DAY,A.RICH006,253,324,1975 NATURE (LONDON
    )7.47.371/47,1/46,1/45,1/44,2/36
    
    BACGAN    820511     1   0  34  51  74  78  81  85  89 110 118 124
    (NITRILO-TRIETHOXY)-VINYL-SILANE C8 H15 N1 O3 SI1 WANG SHOUDAO,HU JIANGUO205,26,
    603,1981 KEXUE TONGBAO(CHIN.)14.63.171/63
    


    << >> Contents