My GIA for 14 years

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My GIA for 14 years Powered By Docstoc
					    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   The number of submitted

                  patterns                         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



   Total                   710


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   are    pharmaceuticals,     pesticides,
 organo-metallic       compounds     and   their     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            3           A                 0        1                M           A
    colorless                                                                  CL 1 L03A01MB
    138-139                                                                    MP 2 L03A01MB
    CuKa1 1.54059          M Graph 2              D       Si       I                 L03A01MF
    D P   0.76        0.07    I G                                                    L03A01MG
    5.890    36  1   0 0     11.800 13    2   0   0  13.320   2 -1     0   2       1 L03A01MI
    13.620    9  1   1 0     14.210  7    0   1   1  14.370   4 -1     1   1       2 L03A01MI
    14.940    2 -2   0 2     16.810 14   -2   1   1  17.070 10   2     1   0       3 L03A01MI
    17.760    2  3   0 0     18.220  5   -1   1   2  18.400   2 -3     0   2       4 L03A01MI
    18.860    2  0   1 2     19.390  2   -2   1   2  20.060   2  2     1   1       5 L03A01MI
    21.570    4  2   0 2     21.660  4   -3   1   0  22.190   5 -3     1   2       6 L03A01MI
    22.890    4 -4   0 2     23.610 17   -1   1   3  23.760 100  4     0   0       7 L03A01MI
    24.750    9  0   2 0M 24.750     9    3   1   1M 24.930   6  2     1   2       8 L03A01MI
    25.450    2 -4   1 1M 25.450     2   -1   2   0M 25.880   3 -1     2   1       9 L03A01MI
    27.040 72    1   2 1     27.310 25   -2   2   1  28.050   7 -5     0   2      10 L03A01MI
    28.650    4  0   2 2     28.980  4   -2   2   2  29.820 21   5     0   0      11 L03A01MI
    30.700    4 -5   1 1     30.980  2   -3   2   2  32.080   4 -1     2   3      12 L03A01MI
    32.430    2 -5   1 3     32.910  2    3   2   1  33.540   4 -6     0   2      13 L03A01MI
          33.800      3     1    1 4    35.980 48 -2 1 5    36.970   4 -6    1   3   14    L03A01MI
          37.170      4     2    1 4    37.970  2  1 3 0    38.200   2   0   3   1   15   L03A01MI
          39.130      2     1    3 1    40.320  1  0 3 2    40.750   2 -3    0   6   16   L03A01MI
          40.940      2     2    3 1    42.250  9 -2 2 5    43.060   1 -6    1   5M  17    L03A01MI
          43.060      1    -6    2 3M   43.060  1 -2 3 3M   43.780   2 -7    1   4   18    L03A01MI
          45.220      2    -5    1 6    45.840  1  4 1 4M   45.840   1 -6    0   6M  19    L03A01MI
          46.040      1    -4    3 3    47.080  2 -8 1 2    47.380   2 -3    3   4   20    L03A01MI
          47.510      2    -7    2 3    47.860  1  0 3 4    48.650   3 -5    3   3   21   L03A01MI
          49.530      1     7    2 0    49.940  3 -4 1 7    51.510   2 -6    3   1   22   L03A01MI
          52.240      1    -9    0 4    53.640  1 -8 2 4    53.890   1 -9    1   4M  23    L03A01MI
          53.890      1    -6    3 4M   55.240  2 -8 2 0M   55.240   2 -2    4   3M  24    L03A01MI
          55.720      2     1    1 7M   55.720  2 -7 2 6M   55.960   2 -2    0   8   25    L03A01MI
          56.370      1    -4    4 2M   56.370  1  7 1 3M   56.680   1   9   1   0   26   L03A01MI
          57.260      1     4    2 5    57.420  1 -7 3 4    57.960   1 -10   0   4   27    L03A01MI
          58.330      1    -2    4 4    58.620  1 -5 3 6M   58.620   1 -9    2   4M  28    L03A01MI
          58.960      1     2    1 7M   58.960  1 -5 4 1M   58.960   1 -10   1   3M  29    L03A01MI
          58.960      1    -5    4 2M   58.960  1  2 4 3M   59.440   1 -10   1   2M  30    L03A01MI
          59.440      1     0    0 8M   60.040  1 -5 4 3    60.490   1 -9    2   5   31    L03A01MI
          60.640      1    -6    3 6    61.340  1 -9 2 0    62.020   2 -5    4   4   32    L03A01MI
          62.500      1    -3    4 5    62.900  1 -8 3 0    64.040   1 -8    1   8   33    L03A01MI
          6 4 .6 40    1    -6    4 4                                               34    L 03 A0 1 M I
                                                                                 L 0 3    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     1087   1097   1109
  5.080       1126    1141    1177  1187    1199     1206   1208   1181
  5.160       1169    1155    1148  1143    1135     1141   1148   1148
  5.240       1148    1155    1165  1173    1182     1193   1225   1248
  5.320       1269    1286    1301  1330    1341     1356   1392   1400
  ------------------------------------------------
  ------------------------------------------------
 11.000        423     422     420   429    433      438    446    450
 11.080        457     466     484   484    484      484    484    483
 ------------------------------------------------
 ------------------------------------------------
 20.360        523     513     503   503    503      499    495    495
 20.440        495     495     495   499    501      497    495    490
 20.520        484     496     501   508    512      511    509    505
 ------------------------------------------------
 -----------------------------------------------
    64.760    555     559    561     565     573     569     567    568
    64.840    570     571    573     564     552     535     529    524
    64.920    512     505    492     489     481     478     471      0
  &END



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.

         +                              NO2
         NH3
                                                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       6380       6340       6360      6271       6152       6094       5776      5625
       35.288       5302       4979       4531      4112       3653       3228       2698      2377
       35.320       1980       1671       1397       1118        949       777        679        603
       - - - - -   - - - -   - - - - -   - - - -   - - - -   - - - - -   - - - -   - - - -   - - - -
       52.448        481        520        532        552       600        653        683        732
       52.480        784        837        881       949       1036       1085       1139      1269
       52.512       1355       1444       1545      1671       1817       1898       2042      2209
       52.544       2352       2488       2646      2809       3004       3136       3342      3466
       52.576       3623       3713       3836      3844       3860       3852       3729      3600
       52.608       3452       3350       3053      2862       2646       2370       2191      1958
       - - - - -   - - - -   - - - - -   - - - -   - - - -   - - - - -   - - - -   - - - -   - - - -
       95.232        315        326        354        385       423        462        509        541
       95.264         576        638          68       746        816       863       896     97373
       95.296       1012       1077       1126      1156       1199       1212       1238      1251
       95.328       1247       1256       1234      1208       1143       1110       1056      1024
       95.360        957        911        848        767       719        647        628        558
       - - - - -   - - - -   - - - - -   - - - -   - - - -   - - - - -   - - - -   - - - -   - - - -
      137.440          46         51        44         54         44        50         45         47
      137.472          49         49        52         48         45        48         49         49
   &END




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.

				
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