Volume 2 Chapter 10 Search Menu SAVE ASER

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SAVE BCCAB

Function

SAVE BCCAB is used to specify that a BCCAB file should be written, containing all hits kept in a search.

Basic QUEST Procedure

Type SAVE BCCAB . See SAVE for more information about use of this control command in Basic QUEST.

Remarks

BCCAB is a text format used at the Cambridge Crystallographic Data Centre during the creation of entries for the master database. It is also the format used internally by PreQuest.

The format of BCCAB entries is described in Section 4.5 of the PreQuest User Guide.

This command is made available within Quest to allow PreQuest users to obtain sample BCCAB files.

Example

?AMPICR01 ZARLOT
#ADATE 19960626
#COMPND Ammonium picrate
#FORMUL C6 H2 N3 O7 1-,H4 N1 1+
#AUTHOR J.M.Harrowfield,B.W.Skelton,A.H.White
#JRNL 154,48,1311,1995
#CREF nbsid 652945 batch 272
#CLASS 1/17 1/15 1/6
#SYSCAT sys O cat 3
#CONN El= N 6 8 14 17 O 4 10 11 12 13 15 16 V= 5 6 8 14 17 H= 4 17
Ch= + 17 Ch= - 4 Res= Plot= 1 B= 1 1-4 2-6 3-8 9-14 B= 2 6-10 6-11
8-12 8-13 14-15 14-16 B= 5 1-2 1-3 2-5 3-7 5-9 7-9 Res= Plot= 1 17
#DIAGRAM
   463   670   331   594   595   594   463   824   331   441   199 16670
   595   441   727 16670   463   365     0     0     0     0     0     0
     0     0   463 16212     0     0     0     0   801   176     0     0
#CELL a 13.474(4) b 19.790(7) c 7.131(4) z 8 sg Ibca cent 1
#SYMM x,y,z
-x,1/2-y,z
x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
1/2-x,y,-z
#DENSITY dx 1.720
#UNIS int 3 sigcc 1
#FLAGS err 0
#RFACT R= 0.0400
#PROPS "Note: Isomorphous with the potassium analogue.
#RADIUS C 0.68 H 0.23 N 0.68 O 0.68
#TOLER 0.40
#ATOM C1 0.2500 0.1280,1 0.0
O1 0.2500 0.06477,7 0.0
C2 0.1668,1 0.16901,8 -0.0608,2
N2 0.0776,1 0.13664,7 -0.1342,2
O21 0.05679,9 0.07942,7 -0.0825,2
O22 0.02663,9 0.16864,7 -0.2449,2
C3 0.1672,1 0.23847,8 -0.0632,2
C4 0.2500 0.2725,1 0.0
N4 0.2500 0.3458,1 0.0
O4 0.1773,1 0.37478,7 -0.0604,2
N 0.1165,2 0.0 0.2500
H3 0.111,1 0.261,1 -0.112,3
H0a 0.153,2 0.017,1 0.148,3
H0b 0.076,2 0.030,1 0.301,3
#BOND C1 O1 1.251,3
C2 C3 1.375,2
C2 N2 1.459,2
C1 C2 1.450,2
N2 O21 1.223,2
N4 O4 1.214,2
C4 N4 1.451,3
C3 C4 1.379,2
N2 O22 1.223,2
#MDATE 19960628
#SATOM C3G             0.3328,1     0.23847,8      0.0632,2     8555007
       C2G             0.3332,1     0.16901,8      0.0608,2     8555003
       N2G             0.4224,1     0.13664,7      0.1342,2     8555004
       O21G           0.44321,9     0.07942,7      0.0825,2     8555005
       O22G           0.47337,9     0.16864,7      0.2449,2     8555006
       H3G              0.389,1       0.261,1       0.112,3     8555012
       O4G             0.3227,1     0.37478,7      0.0604,2     8555010
       H0aB             0.153,2      -0.017,1       0.352,3     3555013
       H0bB             0.076,2      -0.030,1       0.199,3     3555014
#CRYCON      2    0    1    3    4    4    3    7    8    9   13    7
   0   11    8    1   16   17   17   15    9   11   11   15   16
#END

Related Command

INFO

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Volume 2 Chapter 10 Search Menu SAVE CIF.