My GIA for 17 years
Professor Shao-Fan Lin
March 25, 2004
It is my great honor to be presented with the Distinguished
Grantee Award. I must say that this honor should not belong
to me only but to my group. Actually it is my group who has
done those work for past 17 years. I am only a member of the
group. I would never forget the valuable help of my friends in
ICDD, Jerry Johnson, Ron Jenkins, Fangling Needham, Ting
Huang, Shelley Wolkov and so on.
▉ SUBMIT REFERENCE PATTERNS
1. How I joined the ICDD GIA?
1980s The World Bank provided a loan to China to help
Chinese Universities. 1986 Professor Jerry Johnson as the
specialist came to Nankai University to help us in developing
the application of computer in powder Diffraction. I was the
host professor to welcome Dr. Johnson. Before leaving he
pointed out that the specialty of organic chemistry is very
strong in Nankai University and it has high quality single
crystal and powder diffractometers, so, he suggested to me
to join the ICDD GIA program. Since 1987 I began to apply
the GIA and to submit reference patterns.
2. From 1987 to now I have my GIA program every year.
Following list is the history of my GIA program.
year
The number of submitted
year
patterns
The number of submitted
patterns
1987
14
1996
46
1988
20
1997
50
1989
30
1998
40
1990
30
1999
50
1991
40
2000
50
1992
40
2001
60
1993
40
2002
60
1994
40
2003
60
1995
40
710
Total
3. How do we prepare the powder pattern?
In Nankai University, more than one thousand new organic
compounds are synthesized every year in the study works of
professors.
They
organo-metallic
are
pharmaceuticals,
compounds
and
their
pesticides,
intermediate
compounds. A part of them are solid state and a few of them
can be made to their single crystals. Only the compounds,
which can be made to their single crystals, are used to get
their single and powder data.
The steps used to prepare our patterns and data:
a. First we used these single crystals to do experiments with
single crystal diffractometers to get their cell parameters,
space
group,
three-dimensional
structures,
and
three-dimensional coordinates of atoms.
(Use ENRAF-NONIUS CAD4 and Bruker-AXS-CCD
before 1999 and after 2000 respectively)
b. Calculate the theoretical powder pattern of the phase
according to its cell parameters, space group, and
three-dimensional
coordinate.(Program
POWDER-12
was used)
c. Do experiments using powder diffractometers and get
their powder diffraction patterns (D/Max-3A and
D/Max-RC were used before 1997 and after 1998
repectively)
d. Compare the theoretical powder pattern and the
experimental powder diffraction pattern to see whether
they are well matched or not. If yes, then this data will be
adopted and submitted to ICDD, otherwise it will be
discarded.
Usually we can get about 70-75 high quality
powder patterns from 100 single crystal compounds.
Because some compounds are not so stable, they change
their crystal structures or even react with air and/or
moisture.
Therefore, we can submit the cell parameters, space group,
three-dimensional coordinates, the digitized data, peaks of
the powder pattern, and the structure formula of every
compound.
4. What is the data form to be submitted?
For convenience to the treatment of editors, the input form
of program PDFEAPC was submitted. However only
electronic files were submitted and no paper was needed.
Five files should be submitted for every reference data.
They are:
a. Lin-2003-01-dat: This is the powder pattern data. The
data format is the same as what appears in the PDF
database. It is readable by AIDS-83 program.
1
1
0
2
0
2
0
0
70
0
0
0
1
0
16.03434 7.19207 13.29965
110.864
X S T P L03A01M1
.00153
.00075
.00164
.010
L03A01M2
P21/c
14
4
1.525
L03A01M3
O
L03A01M5
(4-Chloroanilinium) (3-chloro-4-nitrobenzoate)
P 1 L03A01M6
C6 H7 Cl N * C7 H3 Cl N O4
X
L03A01M7
00GRNT
2003 Lin, S.-F., Nankai Univ., Tianjin, P.R.China.
1 L03A01M9
0PCOMC
2002 Meng Jiben, Chemistry Department of Nankai
PRC2 L03A01M9
University, Tianjin, 300071, China.
PR 3 L03A01M9
0PCOMC
2003 Wang H.,State Key Lab.of Nankai Univ.,Tianjin,UCC4 L03A01M9
300071, China. Structure Report No.011103B
UC 5 L03A01M9
0PCOMC
2003 Hao Jianmin, Electronic Materials Research
PDC6 L03A01M9
Institute, Tianjin, 300192, China.
PD 7 L03A01M9
L
0
colorless
138-139
CuKa1 1.54059
D P
0.76
5.890
36
1
13.620
9
1
14.940
2 -2
17.760
2
3
18.860
2
0
21.570
4
2
22.890
4 -4
24.750
9
0
25.450
2 -4
27.040 72
1
28.650
4
0
30.700
4 -5
32.430
2 -5
3
A
M Graph 2
0.07
I G
0 0
11.800 13
1 0
14.210
7
0 2
16.810 14
0 0
18.220
5
1 2
19.390
2
0 2
21.660
4
0 2
23.610 17
2 0M 24.750
9
1 1M 25.450
2
2 1
27.310 25
2 2
28.980
4
1 1
30.980
2
1 3
32.910
2
0
D
2
0
-2
-1
-2
-3
-1
3
-1
-2
-2
-3
3
0
1
1
1
1
1
1
1
2
2
2
2
2
1
Si
I
0
13.320
2 -1
1
14.370
4 -1
1
17.070 10
2
2
18.400
2 -3
2
20.060
2
2
0
22.190
5 -3
3
23.760 100
4
1M 24.930
6
2
0M 25.880
3 -1
1
28.050
7 -5
2
29.820 21
5
2
32.080
4 -1
1
33.540
4 -6
0
1
1
0
1
1
0
1
2
0
0
2
0
2
1
0
2
1
2
0
2
1
2
0
3
2
M
A
CL 1 L03A01MB
MP 2 L03A01MB
L03A01MF
L03A01MG
1 L03A01MI
2 L03A01MI
3 L03A01MI
4 L03A01MI
5 L03A01MI
6 L03A01MI
7 L03A01MI
8 L03A01MI
9 L03A01MI
10 L03A01MI
11 L03A01MI
12 L03A01MI
13 L03A01MI
33.800
37.170
39.130
40.940
43.060
45.220
46.040
47.510
49.530
52.240
53.890
55.720
56.370
57.260
58.330
58.960
58.960
59.440
60.640
62.500
6 4 .6 40
3
4
2
2
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
-6
-5
-4
-7
7
-9
-6
1
-4
4
-2
2
-5
0
-6
-3
-6
1 4
1 4
3 1
3 1
2 3M
1 6
3 3
2 3
2 0
0 4
3 4M
1 7M
4 2M
2 5
4 4
1 7M
4 2M
0 8M
3 6
4 5
4 4
35.980 48 -2 1 5
37.970
2
1 3 0
40.320
1
0 3 2
42.250
9 -2 2 5
43.060
1 -2 3 3M
45.840
1
4 1 4M
47.080
2 -8 1 2
47.860
1
0 3 4
49.940
3 -4 1 7
53.640
1 -8 2 4
55.240
2 -8 2 0M
55.720
2 -7 2 6M
56.370
1
7 1 3M
57.420
1 -7 3 4
58.620
1 -5 3 6M
58.960
1 -5 4 1M
58.960
1
2 4 3M
60.040
1 -5 4 3
61.340
1 -9 2 0
62.900
1 -8 3 0
36.970
38.200
40.750
43.060
43.780
45.840
47.380
48.650
51.510
53.890
55.240
55.960
56.680
57.960
58.620
58.960
59.440
60.490
62.020
64.040
4 -6
2
0
2 -3
1 -6
2 -7
1 -6
2 -3
3 -5
2 -6
1 -9
2 -2
2 -2
1
9
1 -10
1 -9
1 -10
1 -10
1 -9
2 -5
1 -8
1
3
0
1
1
0
3
3
3
1
4
0
1
0
2
1
1
2
4
1
3
1
6
5M
4
6M
4
3
1
4M
3M
8
0
4
4M
3M
2M
5
4
8
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
L 0 3
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L03A01MI
L 03 A0 1 M I
A 0 1 M K
b. Lin-2003-01-pd3: This is the original pattern with the
digitized data. The data format is requested by ICDD.
&SAMPLE IDENT= Chloroaniliniumchlorobenz
&ICDD-DX=1.00
&DATE=2003-06-10
&FILE IDENT=Lin-03-A-01.PD3
&SOURCE IDENT=Lin-03-A-01.LIS
&CROSS REFERENCE=2003.REF
&GRANT NO=90-06SFL
&PDFNO=XX-YYYY
&DIV SLIT=0.5
&WAVELENGTH=1.54059
&COUNT TIME=5.000
&STEP SIZE=0.0100
&XUNITS=DEG (2T)
&YUNITS=COUNTS
&YFACTOR=1.0
&FIRSTX= 5.000
&LASTX=65.000
&MAXY= 47089
&NPOINTS=6000
&XYDATA=(X++(Y..Y))
5.000
1040
1037
1036
1047
1064
5.080
1126
1141
1177
1187
1199
5.160
1169
1155
1148
1143
1135
5.240
1148
1155
1165
1173
1182
5.320
1269
1286
1301
1330
1341
----------------------------------------------------------------------------------------------11.000
423
422
420
429
433
11.080
457
466
484
484
484
----------------------------------------------------------------------------------------------20.360
523
513
503
503
503
20.440
495
495
495
499
501
20.520
484
496
501
508
512
----------------------------------------------------------------------------------------------
1087
1206
1141
1193
1356
1097
1208
1148
1225
1392
1109
1181
1148
1248
1400
438
484
446
484
450
483
499
497
511
495
495
509
495
490
505
64.760
64.840
64.920
&END
555
570
512
559
571
505
561
573
492
565
564
489
573
552
481
569
535
478
567
529
471
568
524
0
c. Lin-2003-01-xyz: This is the three-dimensional coordinate
of the atoms for the compound.
Atoms
x
y
z
Ueq
Occupancy
-------------------------------------------------------------------------Cl1
0.07845(6)
0.37184(13)
-0.04436(8)
0.0522(3)
1.0
Cl2
0.40463(8)
0.4614(2)
0.36361(11)
0.1051(5)
1.0
O1
0.07621(14)
0.7837(3)
-0.16377(18)
0.0461(6)
1.0
O2
0.09194(17)
0.8778(4)
0.0011(2)
0.0669(8)
1.0
O3
0.49354(19)
0.3706(5)
0.1326(3)
0.1193(1 5)
1.0
O4
0.40736(19)
0.1394(5)
0.1227(3)
0.0837(10)
1.0
N1
0.4208(2)
0.3048(6)
0.1128(3)
0.0676(10)
1.0
N2
0.07870(18)
-0.0056(4)
0.1908(2)
0.0403(7)
1.0
C1
0.2813(2)
0.7300(5)
0.0260(3)
0.0518(10)
1.0
C2
0.3553(2)
0.6162(6)
0.0668(3)
0.0550(10)
1.0
C3
0.3422(2)
0.4290(5)
0.0716(3)
0.0468(9)
1.0
C4
0.2582(2)
0.3503(5)
0.0390(2)
0.0422(8)
1.0
C5
0.18545(19)
0.4669(5)
-0.0028(2)
0.0347(8)
1.0
C6
0.1948(2)
0.6571(4)
-0.0113(2)
0.0357(8)
1.0
C7
0.1143(2)
0.7824(4)
-0.0609(3)
0.0388(8)
1.0
C8
0.1508(2)
0.2967(5)
0.2475(3)
0.0436(9)
1.0
C9
0.2272(3)
0.4044(5)
0.2883(3)
0.0572(10)
1.0
C10
0.3097(3)
0.3230(6)
0.3156(3)
0.0590(11)
1.0
C11
0.3178(2)
0.1352(6)
0.3028(3)
0.0571(10)
1.0
C12
0.2415(2)
0.0283(5)
0.2617(3)
0.0453(9)
1.0
C13
0.1590(2)
0.1095(5)
0.2349(2)
0.0343(7)
1.0
--------------------------------------------------------------------------
d. Lin-2003-01-Str: This is the structure formula of the
compound.
+
NH3
NO2
Cl
Cl
C O
_
O
e. Lin-2003-01-Ref: This is the digitized data of standard
material (we use the NIST-SRM-1976 supplied by ICDD)
&SAMPLE IDENT= NIST-SRM-1976
&ICDD-DX=1.00
&DATE=2003-05-10
&FILE IDENT=2003.REF
&SOURCE IDENT=2003-05-NIST-SRM-1976
&GRANT NO=90-06SFL
&GENERATOR TYPE=CP
&ANODE=Cu
&GEN KV=40
&GEN MA=100
&DIFFRACTOMETER=BBR
&DIV SLIT=1.0
&REC SLIT=0.15
&DETECTOR=Scint
&MONOCHROMETER=PG(DB)
&WAVELENGTH=1.54059
&COUNT TIME=2.0-4.0
&STEP SIZE=0.004
&XUNITS=DEG (2T)
&YUNITS=COUNTS/SECOND
&YFACTOR=1.0
&FIRSTX=25.000
&LASTX=137.500
&MAXY= 13968
&NPOINTS=5874
&XYDATA=(X++(Y..Y))
25.000
140
132
137
143
137
141
137
149
25.032
146
146
150
155
152
155
161
158
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 25.608
4539
4456
4364
4241
4080
3922
3660
3481
25.640
3263
3025
2876
2665
2500
2334
2227
2110
25.672
2008
1925
1780
1686
1605
1492
1332
1199
- - - - 35.256
35.288
35.320
- - - - 52.448
52.480
52.512
52.544
52.576
52.608
- - - - 95.232
95.264
95.296
95.328
95.360
- - - - 137.440
137.472
&END
- - - 6380
5302
1980
- - - 481
784
1355
2352
3623
3452
- - - 315
576
1012
1247
957
- - - 46
49
- - - - 6340
4979
1671
- - - - 520
837
1444
2488
3713
3350
- - - - 326
638
1077
1256
911
- - - - 51
49
- - - 6360
4531
1397
- - - 532
881
1545
2646
3836
3053
- - - 354
68
1126
1234
848
- - - 44
52
- - - 6271
4112
1118
- - - 552
949
1671
2809
3844
2862
- - - 385
746
1156
1208
767
- - - 54
48
- - - - 6152
3653
949
- - - - 600
1036
1817
3004
3860
2646
- - - - 423
816
1199
1143
719
- - - - 44
45
- - - 6094
3228
777
- - - 653
1085
1898
3136
3852
2370
- - - 462
863
1212
1110
647
- - - 50
48
- - - 5776
2698
679
- - - 683
1139
2042
3342
3729
2191
- - - 509
896
1238
1056
628
- - - 45
49
- - - 5625
2377
603
- - - 732
1269
2209
3466
3600
1958
- - - 541
97373
1251
1024
558
- - - 47
49
Beside the reference patterns, I have done some
other works concerning PDF database. They are:
▉ INPUT THE STRUCTURE FORMULA FOR ORGANIC
PHASES
Before 1990, the organic phases of PDF Database did not
have the structure message, but the structure formula is
very important for organic phase. Since 1991 we input the
structure formulae for every organic phase. We finished
this work in 1994. The total input number was about
15,000.
After that we continue to input the new
structures every year.
▉ COMPARE THE MERCK DATABASE WITH ICDD
PDF
This work is to see how many solid compounds in the
Merck database are absent in ICDD PDF. This work was
done from 1997 to 2001. About five or six members joined
this task group. The leader is Dr. Rendle. I completed
10,713 compounds (the total is 12,839)
▉ ABSTRACT THE CRYSTAL MESSAGE FROM
THE ARTICLES ON METAL-ALLOY FIELD
This work was done in cooperation with Professor Jerry
Johnson, Dr. Sury, Professor Antipov and me from
2000-2003. We completed 5,000 phases.
Professor
Antipov has done 7,000 phases.
Thanks to the Chairman to give me the chance to introduce
my work. I would do my best to serve to ICDD continually.