Volume 2 Chapter 10 Search Menu SAVE ASER
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
