#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180802 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013349.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013349_Fobs
loop_
_publ_author_name
'Sampath, N.'
'Malathy Sony, S. M.'
'Ponnuswamy, M. N.'
'Nethaji, M.'
_publ_section_title
;
 <i>t</i>-3-Isopropyl-1-methyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one
 thiosemicarbazone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o346
_journal_page_last               o348
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.317
_cell_angle_gamma                90.000
_cell_length_a                   11.1794
_cell_length_b                   10.0720
_cell_length_c                   19.5910
_exptl_crystal_F_000             816.00
_reflns_d_resolution_high        0.7709
_cod_data_source_file            ob1115Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
'   netaji1m in P2(1)/n                              '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            221.79
_shelx_f_squared_multiplier      100.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
_refln_sint/lambda
2 0 0 380376.91 364215.81 2066.72 o 0.08970
4 0 0 258524.86 272136.19 2051.46 o 0.17941
6 0 0 4411.70 3278.30 352.72 o 0.26911
8 0 0 249681.44 226672.27 2716.36 o 0.35882
10 0 0 41997.31 38254.61 1598.00 o 0.44852
12 0 0 5871.41 5528.27 975.68 o 0.53823
14 0 0 757.56 1703.68 1149.98 o 0.62793
1 1 0 4483.09 3302.67 98.88 o 0.06690
2 1 0 30239.21 24727.39 380.90 o 0.10252
3 1 0 581884.38 600671.50 2121.78 o 0.14342
4 1 0 1062.67 598.51 127.63 o 0.18615
5 1 0 13462.49 13729.70 382.40 o 0.22969
6 1 0 14129.09 8956.48 353.20 o 0.27365
7 1 0 4999.48 5641.92 332.10 o 0.31787
8 1 0 5373.20 6899.15 427.00 o 0.36224
9 1 0 1197.24 1356.50 305.13 o 0.40671
10 1 0 2405.61 3202.66 426.08 o 0.45126
11 1 0 1055.89 1329.61 386.61 o 0.49587
12 1 0 80.17 -47.66 390.50 o 0.54051
13 1 0 230.96 1046.63 504.42 o 0.58519
14 1 0 1037.16 170.37 1022.21 o 0.62989
0 2 0 499920.81 514614.66 2275.84 o 0.09929
1 2 0 85457.01 75686.71 575.36 o 0.10895
2 2 0 111452.65 121442.52 790.51 o 0.13381
3 2 0 104798.55 109485.55 988.32 o 0.16722
4 2 0 187724.25 196924.94 1480.75 o 0.20505
5 2 0 147873.19 153461.72 1546.23 o 0.24526
6 2 0 8222.73 7291.90 304.35 o 0.28684
7 2 0 24496.12 18378.17 608.22 o 0.32929
8 2 0 7289.28 7187.97 433.38 o 0.37230
9 2 0 43143.62 42426.63 1115.81 o 0.41570
10 2 0 24680.58 19717.34 833.54 o 0.45938
11 2 0 5648.18 5898.52 597.65 o 0.50327
12 2 0 4137.86 4989.37 602.74 o 0.54731
13 2 0 4860.18 5142.00 714.66 o 0.59147
14 2 0 381.64 212.96 1022.21 o 0.63573
1 3 0 12981.54 13139.55 294.05 o 0.15554
2 3 0 40622.41 38126.17 505.23 o 0.17386
3 3 0 3201.93 2785.86 173.84 o 0.20071
4 3 0 137983.06 148769.86 1362.16 o 0.23317
5 3 0 1433.40 1408.97 239.37 o 0.26921
6 3 0 32001.93 29560.34 730.06 o 0.30757
7 3 0 23349.06 15780.47 579.55 o 0.34750
8 3 0 3349.78 1868.52 288.79 o 0.38850
9 3 0 2206.72 2119.10 327.77 o 0.43027
10 3 0 1997.10 1001.13 345.66 o 0.47260
11 3 0 4017.37 4383.99 535.75 o 0.51536
12 3 0 945.61 943.89 425.68 o 0.55845
13 3 0 957.99 2205.64 730.26 o 0.60180
0 4 0 247360.06 237510.50 1919.47 o 0.19857
1 4 0 2152.08 2744.58 197.38 o 0.20357
2 4 0 48308.63 44916.90 611.77 o 0.21789
3 4 0 5583.97 5822.84 265.05 o 0.23987
4 4 0 160222.08 158301.48 1487.52 o 0.26762
5 4 0 3880.52 2947.50 290.10 o 0.29954
6 4 0 39275.16 39234.92 871.39 o 0.33444
7 4 0 10625.81 7450.13 440.03 o 0.37149
8 4 0 25892.72 19114.55 697.86 o 0.41010
9 4 0 20911.10 12463.88 672.11 o 0.44987
10 4 0 273.10 962.64 374.31 o 0.49051
11 4 0 7919.04 6185.59 632.63 o 0.53184
12 4 0 7706.57 9443.75 1032.13 o 0.57369
13 4 0 26.07 372.74 629.92 o 0.61597
1 5 0 8789.59 8809.84 328.40 o 0.25223
2 5 0 46051.33 43321.80 660.44 o 0.26393
3 5 0 11675.67 8591.91 333.21 o 0.28234
4 5 0 1726.50 2404.77 220.63 o 0.30626
5 5 0 57881.22 58260.52 1024.39 o 0.33452
6 5 0 73005.84 67842.88 1176.74 o 0.36610
7 5 0 22.60 194.33 271.53 o 0.40023
8 5 0 1508.84 1407.63 388.95 o 0.43630
9 5 0 970.16 1288.07 364.04 o 0.47388
10 5 0 476.60 881.06 384.17 o 0.51262
11 5 0 35.48 639.06 419.52 o 0.55229
12 5 0 827.22 1525.18 511.15 o 0.59271
13 5 0 3319.58 3474.94 1042.53 o 0.63371
0 6 0 15159.14 20327.43 731.16 o 0.29786
1 6 0 87519.51 83997.34 989.35 o 0.30121
2 6 0 429.07 341.28 196.89 o 0.31107
3 6 0 58197.34 49427.24 937.32 o 0.32684
4 6 0 1410.88 1193.02 281.62 o 0.34771
5 6 0 194089.25 180924.94 2388.12 o 0.37284
6 6 0 891.90 1552.46 359.28 o 0.40142
7 6 0 38164.38 31687.02 1164.36 o 0.43277
8 6 0 5191.91 4199.85 527.46 o 0.46634
9 6 0 4392.02 3574.72 530.59 o 0.50167
10 6 0 78.26 1018.02 431.33 o 0.53842
11 6 0 3043.65 1951.07 505.19 o 0.57631
12 6 0 135.54 811.24 490.02 o 0.61515
1 7 0 11944.17 11285.00 503.93 o 0.35038
2 7 0 12545.76 10837.14 504.45 o 0.35889
3 7 0 46906.37 43753.74 1086.60 o 0.37264
4 7 0 3599.49 4043.79 434.87 o 0.39108
5 7 0 1774.64 2801.64 416.03 o 0.41358
6 7 0 11220.74 9914.15 712.79 o 0.43952
7 7 0 4568.48 3839.39 534.08 o 0.46833
8 7 0 211.56 745.99 401.64 o 0.49951
9 7 0 300.78 1276.36 447.19 o 0.53264
10 7 0 1671.35 2041.66 504.46 o 0.56739
11 7 0 4484.13 4317.93 553.73 o 0.60347
12 7 0 484.44 2116.29 939.76 o 0.64066
0 8 0 107560.31 96788.02 2362.33 o 0.39714
1 8 0 3690.13 3964.60 431.44 o 0.39967
2 8 0 6352.70 6095.04 492.89 o 0.40715
3 8 0 19060.91 15765.61 826.37 o 0.41932
4 8 0 32772.16 28725.93 998.91 o 0.43578
5 8 0 3912.69 3818.05 464.68 o 0.45609
6 8 0 4823.30 3854.57 545.04 o 0.47973
7 8 0 16843.75 16606.57 960.52 o 0.50626
8 8 0 16203.45 14700.15 939.92 o 0.53523
9 8 0 2736.65 3083.27 544.53 o 0.56628
10 8 0 105.36 354.50 450.33 o 0.59908
-11 -8 0 1104.47 2237.08 709.73 o 0.63336
1 9 0 10298.45 10579.25 650.68 o 0.44903
2 9 0 8461.03 7050.08 635.31 o 0.45570
3 9 0 11070.19 11005.13 767.62 o 0.46661
4 9 0 2562.06 2618.97 481.74 o 0.48146
5 9 0 144.88 903.98 501.55 o 0.49991
6 9 0 8954.50 10020.12 909.20 o 0.52157
7 9 0 4021.55 3824.10 653.08 o 0.54607
8 9 0 347.69 557.72 547.84 o 0.57303
9 9 0 178.01 -107.53 466.42 o 0.60213
-10 -9 0 1716.65 3030.70 915.24 o 0.63308
0 10 0 980.37 873.68 554.78 o 0.49643
1 10 0 5114.45 5037.89 595.44 o 0.49845
2 10 0 613.79 841.11 423.60 o 0.50447
3 10 0 6798.09 5754.77 650.31 o 0.51434
4 10 0 2147.77 1908.87 547.53 o 0.52785
5 10 0 2154.62 2043.27 556.75 o 0.54473
6 10 0 1835.37 1686.93 565.14 o 0.56468
7 10 0 14402.15 13360.50 1105.86 o 0.58738
8 10 0 0.16 221.78 581.17 o 0.61253
-9 -10 0 28.43 0.00 1235.17 o 0.63984
1 11 0 10768.82 10178.72 830.45 o 0.54791
2 11 0 6025.16 6300.13 713.97 o 0.55339
3 11 0 268.02 1656.04 553.53 o 0.56240
4 11 0 847.94 1377.78 522.17 o 0.57479
5 11 0 2594.89 2382.10 642.99 o 0.59033
6 11 0 2082.01 2625.58 668.55 o 0.60878
-7 -11 0 4811.99 6772.13 1788.86 o 0.62989
0 12 0 230.46 1054.63 848.47 o 0.59571
1 12 0 44.53 1235.02 578.97 o 0.59740
2 12 0 480.72 546.80 602.18 o 0.60243
3 12 0 793.05 1650.13 608.50 o 0.61072
4 12 0 2843.51 4104.83 890.02 o 0.62214
-13 0 1 583.63 425.92 894.43 o 0.58171
-11 0 1 1627.56 1516.59 539.87 o 0.49211
-9 0 1 27719.49 25714.79 1243.86 o 0.40255
-7 0 1 27126.11 21128.95 800.54 o 0.31308
-5 0 1 2041.11 1899.30 280.44 o 0.22380
-3 0 1 12022.63 12356.89 413.22 o 0.13506
-1 0 1 728524.63 779588.81 3057.42 o 0.04994
1 0 1 35.44 14.20 55.77 o 0.05329
3 0 1 543391.19 386749.59 2185.16 o 0.13885
5 0 1 118452.02 115529.53 1748.54 o 0.22762
7 0 1 197984.83 194888.75 2337.07 o 0.31692
9 0 1 47396.91 42479.54 1588.10 o 0.40640
11 0 1 15383.75 13599.96 1333.88 o 0.49596
13 0 1 1225.96 1575.90 752.93 o 0.58556
-14 1 1 871.57 -380.60 690.73 o 0.62849
-13 1 1 7306.28 6100.77 1094.93 o 0.58383
-12 1 1 1370.38 1838.12 475.52 o 0.53920
-11 1 1 927.88 924.82 351.49 o 0.49461
-10 1 1 11795.21 10391.24 637.15 o 0.45007
-9 1 1 42027.24 40453.68 994.46 o 0.40560
-8 1 1 2097.25 1362.81 272.78 o 0.36123
-7 1 1 9035.18 8435.73 390.16 o 0.31699
-6 1 1 91.18 76.51 165.89 o 0.27296
-5 1 1 138986.97 125513.30 1106.48 o 0.22924
-4 1 1 79288.55 69050.78 732.74 o 0.18605
-3 1 1 76038.29 53848.03 569.47 o 0.14390
-2 1 1 4068.39 2601.12 138.77 o 0.10402
-1 1 1 100159.80 109168.99 600.46 o 0.07042
0 1 1 272893.31 267186.56 988.65 o 0.05585
1 1 1 468947.50 503880.56 1567.98 o 0.07283
2 1 1 1306407.38 1384375.25 3194.82 o 0.10729
3 1 1 57153.30 56450.41 558.47 o 0.14746
4 1 1 79369.10 61763.26 678.99 o 0.18973
5 1 1 5538.70 6312.89 275.23 o 0.23297
6 1 1 25712.25 27573.74 582.86 o 0.27673
7 1 1 22822.45 23010.64 583.99 o 0.32079
8 1 1 15632.65 14402.62 577.41 o 0.36504
9 1 1 9910.31 9451.86 518.37 o 0.40942
10 1 1 14555.77 13746.70 798.89 o 0.45390
11 1 1 24.30 196.01 344.58 o 0.49844
12 1 1 15.92 690.49 475.06 o 0.54303
13 1 1 2418.38 2370.42 600.82 o 0.58766
14 1 1 72.85 2055.80 890.04 o 0.63233
-14 2 1 279.33 1149.98 1149.98 o 0.63434
-13 2 1 1977.24 1563.88 776.12 o 0.59013
-12 2 1 910.11 1217.13 419.79 o 0.54601
-11 2 1 7257.20 7244.39 637.40 o 0.50203
-10 2 1 2684.81 3542.01 396.50 o 0.45821
-9 2 1 20267.44 17135.36 683.52 o 0.41462
-8 2 1 5.90 383.79 241.22 o 0.37132
-7 2 1 14662.61 12034.56 503.50 o 0.32845
-6 2 1 125853.71 104008.02 1086.88 o 0.28618
5 -2 -1 194205.05 219086.33 1509.97 o 0.24483
-4 2 1 15634.09 13402.70 333.50 o 0.20496
-3 2 1 74500.88 69236.48 663.31 o 0.16763
-2 2 1 26394.30 31081.86 407.30 o 0.13496
-1 2 1 416775.97 409601.19 1602.39 o 0.11114
0 2 1 21338.02 21304.31 305.02 o 0.10253
1 2 1 491.89 627.44 108.88 o 0.11268
2 2 1 27006.07 28955.54 377.27 o 0.13750
3 2 1 224142.78 223455.69 1415.43 o 0.17069
4 2 1 124118.45 132201.75 1212.14 o 0.20831
5 2 1 56775.56 59199.26 905.16 o 0.24833
6 2 1 15012.29 9220.68 418.26 o 0.28978
7 2 1 3342.05 2468.69 278.22 o 0.33211
8 2 1 2266.05 1742.15 283.84 o 0.37503
9 2 1 2530.88 2064.94 329.65 o 0.41835
10 2 1 4715.89 5443.16 551.60 o 0.46197
11 2 1 87.70 634.37 355.11 o 0.50580
12 2 1 71.49 814.24 455.06 o 0.54980
13 2 1 1356.93 2334.22 574.03 o 0.59392
14 2 1 3385.06 5357.29 1079.20 o 0.63815
-13 3 1 236.64 600.87 623.55 o 0.60048
-12 3 1 3538.76 5332.48 696.10 o 0.55718
-11 3 1 19.47 980.78 397.81 o 0.51415
-10 3 1 558.22 1225.49 364.51 o 0.47147
-9 3 1 20136.33 17741.09 710.16 o 0.42922
-8 3 1 1562.96 1338.43 277.48 o 0.38756
-7 3 1 4648.35 3589.94 330.52 o 0.34670
-6 3 1 284.07 349.64 208.86 o 0.30695
-5 3 1 7058.04 10422.63 440.21 o 0.26882
-4 3 1 411493.41 422201.72 1939.23 o 0.23309
-3 3 1 93733.71 99234.73 863.22 o 0.20105
-2 3 1 76703.20 70614.64 673.44 o 0.17475
-1 3 1 3818.94 2949.13 202.32 o 0.15708
0 3 1 271048.50 281214.44 1255.98 o 0.15111
1 3 1 62468.86 56362.51 603.57 o 0.15817
2 3 1 22831.87 25226.41 423.38 o 0.17671
3 3 1 1537.89 2031.49 197.91 o 0.20361
4 3 1 366050.97 381856.09 2187.53 o 0.23604
5 3 1 3125.64 3721.77 286.76 o 0.27201
6 3 1 439.88 266.28 200.26 o 0.31031
7 3 1 1210.70 2008.33 285.39 o 0.35017
8 3 1 69298.87 43145.32 996.67 o 0.39111
9 3 1 32510.10 20926.27 836.31 o 0.43283
10 3 1 1291.75 1220.08 341.72 o 0.47512
11 3 1 47.11 -38.49 338.77 o 0.51784
12 3 1 404.21 986.48 446.64 o 0.56089
-13 -3 -1 658.50 600.02 649.76 o 0.60421
-14 -3 -1 447.37 2129.60 1618.50 o 0.64773
-14 4 1 389.63 2214.78 1533.31 o 0.65724
-13 4 1 255.92 1056.53 632.75 o 0.61467
-12 4 1 287.39 1157.48 603.63 o 0.57245
-11 4 1 5643.55 6033.05 651.90 o 0.53066
-10 4 1 19772.33 14750.25 859.73 o 0.48942
-9 4 1 7504.33 4350.54 450.42 o 0.44887
-8 4 1 319.48 467.68 262.48 o 0.40921
-7 4 1 10826.04 7108.35 424.13 o 0.37074
-6 4 1 29.46 46.23 194.39 o 0.33387
-5 4 1 14628.81 14601.98 514.31 o 0.29919
-4 4 1 5298.34 4849.70 255.07 o 0.26755
-3 4 1 10622.21 9131.41 310.64 o 0.24015
-2 4 1 5785.83 3383.54 256.23 o 0.21860
-1 4 1 230848.78 231113.20 1591.97 o 0.20475
0 4 1 148821.95 146969.56 1069.79 o 0.20021
1 4 1 337509.75 347375.66 1698.15 o 0.20560
2 4 1 59272.98 57766.00 716.84 o 0.22018
3 4 1 60827.36 51801.77 689.47 o 0.24230
4 4 1 122.74 179.81 198.60 o 0.27012
5 4 1 21215.80 20708.38 605.65 o 0.30206
6 4 1 4674.30 4130.28 339.34 o 0.33696
7 4 1 16065.76 12837.77 552.84 o 0.37399
8 4 1 10105.36 9034.30 563.78 o 0.41258
9 4 1 3521.00 3224.72 404.60 o 0.45232
10 4 1 18.57 235.07 312.32 o 0.49294
11 4 1 3325.77 2933.42 508.04 o 0.53423
-12 -4 -1 44.63 839.53 499.91 o 0.57606
13 4 1 1213.12 1824.06 885.01 o 0.61832
-13 5 1 4890.17 3533.40 1113.11 o 0.63246
-12 5 1 1126.02 1105.03 559.23 o 0.59151
-11 5 1 182.76 600.76 430.23 o 0.55117
-10 5 1 269.67 1010.57 400.88 o 0.51158
-9 5 1 12523.61 10981.45 743.02 o 0.47293
-8 5 1 188.89 480.13 307.04 o 0.43547
-7 5 1 221.71 393.31 279.04 o 0.39954
-6 5 1 19727.32 19511.86 747.33 o 0.36558
-5 5 1 272.42 648.42 239.66 o 0.33421
-4 5 1 27217.29 24350.47 536.16 o 0.30620
-3 5 1 43025.79 39983.64 634.55 o 0.28258
-2 5 1 78664.36 78886.02 1066.21 o 0.26451
-1 5 1 22178.86 18781.13 424.86 o 0.25319
0 5 1 5287.22 7106.54 304.89 o 0.24953
1 5 1 1032.76 2882.52 232.23 o 0.25387
2 5 1 3811.70 2945.51 225.78 o 0.26581
3 5 1 57514.57 48146.99 737.21 o 0.28441
4 5 1 9457.58 6754.85 370.67 o 0.30845
5 5 1 31212.68 28740.15 742.81 o 0.33678
6 5 1 13681.18 12119.28 536.92 o 0.36841
7 5 1 27926.95 25902.64 1017.92 o 0.40255
8 5 1 401.31 507.67 343.11 o 0.43863
9 5 1 889.92 883.43 374.04 o 0.47620
10 5 1 778.39 868.77 394.56 o 0.51494
11 5 1 1123.53 1650.71 475.44 o 0.55460
-12 -5 -1 1836.72 1729.51 528.95 o 0.59500
13 5 1 2275.60 2812.37 804.93 o 0.63600
13 -6 -1 682.46 2683.30 1362.94 o 0.65354
-12 6 1 57.35 162.37 518.57 o 0.61399
-11 6 1 1152.84 1570.96 473.91 o 0.57523
-10 6 1 3046.43 2944.72 502.87 o 0.53742
-9 6 1 212.44 1005.22 392.87 o 0.50077
-8 6 1 1717.00 2783.82 458.05 o 0.46555
-7 6 1 14916.80 12482.35 675.04 o 0.43213
-6 6 1 69503.20 66211.04 1403.65 o 0.40095
-5 6 1 45571.29 40555.74 1073.27 o 0.37256
-4 6 1 14665.09 13314.88 606.84 o 0.34766
-3 6 1 16510.79 16528.47 573.48 o 0.32705
-2 6 1 5353.85 5130.21 355.60 o 0.31157
-1 6 1 34047.36 33135.22 762.20 o 0.30201
0 6 1 2335.24 4874.22 297.86 o 0.29895
1 6 1 26403.63 28734.62 607.46 o 0.30258
2 6 1 88329.80 82308.80 1012.51 o 0.31267
3 6 1 3036.95 2979.55 298.25 o 0.32863
4 6 1 7432.31 8252.77 489.22 o 0.34965
5 6 1 4695.73 4878.21 440.41 o 0.37487
6 6 1 2768.58 3549.55 425.81 o 0.40352
7 6 1 5463.95 5290.02 553.32 o 0.43492
8 6 1 2928.93 2999.02 477.85 o 0.46852
9 6 1 1742.49 2343.22 476.74 o 0.50386
10 6 1 16315.88 9790.52 781.97 o 0.54062
11 6 1 1416.96 1180.19 474.89 o 0.57853
12 6 1 500.48 1833.82 524.89 o 0.61736
12 -7 -1 1845.65 3603.92 1052.81 o 0.63955
-11 7 1 281.35 37.36 442.28 o 0.60244
-10 7 1 1489.92 1029.69 454.88 o 0.56644
-9 7 1 4506.77 3456.33 518.56 o 0.53179
-8 7 1 9928.63 8735.22 726.51 o 0.49878
-7 7 1 1334.86 1071.22 428.86 o 0.46773
-6 7 1 410.48 488.93 328.09 o 0.43908
-5 7 1 49935.33 49074.96 1244.43 o 0.41333
-4 7 1 138078.48 125058.20 1877.59 o 0.39103
-3 7 1 2236.13 3203.26 396.63 o 0.37282
-2 7 1 17840.22 16117.62 600.52 o 0.35932
-1 7 1 2054.45 1961.61 284.51 o 0.35107
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