#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:41:39 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181081 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216157.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_2216157_Fobs
loop_
_publ_author_name
'Gulay, L. D.'
'Daszkiewicz, M.'
'Pietraszko, A.'
_publ_section_title
;
 Evidence of a centre of symmetry: redetermination of Ni~2.60~Te~2~
 from single-crystal data
;
_journal_coeditor_code           WM2152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i188
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.3803
_cell_length_b                   3.9192
_cell_length_c                   6.8818
_exptl_crystal_F_000             707.20
_reflns_d_resolution_high        0.8414
_cod_data_source_file            wm2152Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Ni56 in Pnma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            480.41
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
4 0 0 56920.12 60004.54 775.77 o
6 0 0 3657.25 3594.58 140.30 o
8 0 0 51237.39 54118.42 1440.37 o
10 0 0 20510.55 21099.19 264.09 o
12 0 0 22782.18 23120.84 149.07 o
14 0 0 827.88 993.95 91.05 o
2 1 0 3699.84 3788.80 67.24 o
4 1 0 15831.05 15625.83 642.38 o
6 1 0 2713.13 2721.00 46.16 o
8 1 0 3737.19 4012.65 88.29 o
10 1 0 332.15 341.26 27.74 o
12 1 0 152.97 151.36 30.46 o
14 1 0 3168.93 2985.32 110.29 o
0 2 0 230794.44 233228.73 4987.95 o
2 2 0 659.08 726.33 13.77 o
4 2 0 35507.09 36888.13 427.91 o
6 2 0 1965.55 1822.88 49.93 o
8 2 0 35124.95 36219.70 642.55 o
10 2 0 13124.94 13147.57 323.10 o
12 2 0 17158.11 15634.96 728.88 o
2 3 0 1092.51 1086.66 24.25 o
4 3 0 6062.19 6458.66 201.74 o
6 3 0 1212.29 1136.96 41.17 o
8 3 0 1740.04 1740.18 38.98 o
10 3 0 127.41 75.85 23.98 o
0 4 0 67856.60 73073.87 9165.18 o
2 4 0 244.02 311.68 23.38 o
4 4 0 15250.06 14563.04 564.05 o
6 4 0 451.73 398.58 43.47 o
1 0 1 1569.34 1399.14 36.26 o
2 0 1 157.83 161.02 11.53 o
3 0 1 449.93 471.62 17.59 o
4 0 1 1951.55 1862.07 70.18 o
5 0 1 943.84 902.82 26.83 o
6 0 1 0.54 15.89 5.10 o
7 0 1 3190.54 2938.40 104.20 o
8 0 1 28.02 56.73 9.91 o
9 0 1 12306.17 12612.75 382.50 o
10 0 1 595.72 549.23 35.07 o
11 0 1 247.53 294.80 26.17 o
12 0 1 584.08 565.67 40.72 o
13 0 1 1462.60 1564.67 64.49 o
14 0 1 3523.72 3567.43 245.93 o
0 1 1 1319.56 1487.77 84.70 o
1 1 1 5801.45 5686.72 114.69 o
2 1 1 53366.66 53136.25 641.73 o
3 1 1 14332.00 14606.48 149.18 o
4 1 1 14867.68 14905.58 155.22 o
5 1 1 86969.52 87282.25 1134.44 o
6 1 1 25500.54 26231.09 510.58 o
8 1 1 3654.93 3643.65 62.49 o
9 1 1 1510.58 1469.64 33.13 o
10 1 1 40532.59 41121.12 855.90 o
11 1 1 3832.10 3903.62 148.54 o
13 1 1 3032.85 2810.55 107.47 o
14 1 1 5287.73 5500.65 272.18 o
1 2 1 780.21 720.33 12.38 o
2 2 1 65.43 63.60 5.34 o
3 2 1 189.37 193.91 6.92 o
4 2 1 1082.55 1011.83 20.50 o
5 2 1 645.50 604.63 16.34 o
6 2 1 0.10 9.64 4.03 o
7 2 1 1893.82 1859.79 35.45 o
8 2 1 24.35 28.86 8.15 o
9 2 1 8239.34 8490.13 148.52 o
10 2 1 460.92 392.99 21.47 o
11 2 1 193.76 160.35 19.37 o
12 2 1 410.74 335.97 23.36 o
13 2 1 1096.03 933.09 81.38 o
0 3 1 178.22 199.42 15.75 o
1 3 1 3027.93 3044.82 43.27 o
2 3 1 21533.29 21653.26 443.19 o
3 3 1 5897.01 5730.88 123.78 o
4 3 1 5829.95 5613.42 110.43 o
5 3 1 34373.80 35174.47 654.57 o
6 3 1 13101.29 13302.59 349.52 o
7 3 1 4286.69 4941.72 97.34 o
8 3 1 1964.29 1958.25 39.38 o
9 3 1 1162.83 1035.32 70.17 o
10 3 1 20837.28 20069.38 454.58 o
11 3 1 2436.94 2404.71 78.53 o
1 4 1 186.02 165.94 14.35 o
2 4 1 7.47 13.58 6.59 o
3 4 1 18.73 23.14 8.43 o
4 4 1 300.36 254.03 18.74 o
5 4 1 297.03 222.78 18.58 o
6 4 1 0.66 17.49 11.86 o
7 4 1 558.25 487.82 30.48 o
0 0 2 2941.47 2940.18 92.38 o
1 0 2 4055.31 3689.35 143.36 o
2 0 2 50727.89 49365.62 1990.89 o
3 0 2 11996.58 11971.85 447.51 o
4 0 2 8676.45 8220.96 342.39 o
5 0 2 89210.36 90115.13 2950.17 o
6 0 2 30007.00 30453.74 1006.73 o
7 0 2 6197.14 7173.81 215.54 o
8 0 2 2373.35 2402.33 117.13 o
9 0 2 1837.79 1857.24 99.18 o
10 0 2 39256.68 40607.13 1643.80 o
11 0 2 1614.85 1839.94 155.47 o
12 0 2 1120.88 1279.78 99.47 o
13 0 2 4104.55 3936.38 294.73 o
14 0 2 5938.85 6505.61 437.31 o
1 1 2 16129.72 16144.43 213.49 o
2 1 2 901.71 822.17 19.37 o
3 1 2 8986.63 8953.96 115.71 o
4 1 2 1303.72 1199.95 26.25 o
5 1 2 2512.61 2537.79 48.62 o
6 1 2 47.14 61.76 6.23 o
7 1 2 628.43 681.63 19.40 o
8 1 2 63.19 57.16 8.32 o
9 1 2 1731.59 1699.50 26.12 o
10 1 2 471.16 442.59 19.99 o
11 1 2 832.83 757.73 37.70 o
12 1 2 886.32 875.26 64.23 o
13 1 2 34.61 18.66 13.54 o
0 2 2 1305.58 1281.34 30.21 o
1 2 2 2787.36 2844.73 57.17 o
2 2 2 29993.05 30471.51 373.08 o
3 2 2 7186.06 7211.66 93.02 o
4 2 2 5120.53 4915.75 71.63 o
5 2 2 53868.52 54380.36 517.13 o
6 2 2 20677.93 20620.52 266.11 o
7 2 2 4285.02 4927.06 95.38 o
8 2 2 1706.68 1786.44 23.35 o
9 2 2 1601.12 1517.65 44.30 o
10 2 2 27709.22 28158.54 385.42 o
11 2 2 1334.31 1397.81 94.09 o
12 2 2 833.81 982.56 45.70 o
1 3 2 6463.26 6602.09 86.78 o
2 3 2 262.23 237.97 12.37 o
3 3 2 3658.64 3778.31 56.42 o
4 3 2 503.77 481.15 18.53 o
5 3 2 1113.98 1119.68 25.77 o
6 3 2 22.98 26.77 8.92 o
7 3 2 454.60 409.22 20.17 o
8 3 2 17.28 29.53 9.66 o
9 3 2 727.75 694.49 27.20 o
10 3 2 304.72 189.46 21.35 o
0 4 2 155.97 185.14 25.69 o
1 4 2 1553.03 1411.98 57.49 o
2 4 2 11074.19 11562.73 112.20 o
3 4 2 2579.75 2370.02 60.08 o
4 4 2 1636.98 1544.55 43.63 o
5 4 2 17270.89 17874.07 478.27 o
6 4 2 8813.12 8896.30 288.81 o
1 0 3 6045.44 5720.16 265.26 o
2 0 3 2898.52 2440.90 106.20 o
3 0 3 9595.85 8950.83 522.69 o
4 0 3 10684.25 9511.64 642.24 o
5 0 3 5103.65 4683.84 268.55 o
6 0 3 1642.46 1567.20 79.56 o
7 0 3 2179.54 2098.37 146.49 o
8 0 3 2972.49 2863.08 193.46 o
9 0 3 2597.22 2391.48 173.29 o
10 0 3 185.87 191.20 30.36 o
11 0 3 2585.34 2237.89 357.45 o
12 0 3 45.58 37.44 15.77 o
13 0 3 796.79 765.02 102.15 o
0 1 3 201337.78 185517.27 2897.64 o
1 1 3 595.48 534.60 14.45 o
3 1 3 0.97 19.96 4.97 o
4 1 3 26756.24 26373.43 440.22 o
5 1 3 197.70 257.25 13.87 o
6 1 3 603.69 559.40 15.42 o
7 1 3 35.55 70.43 17.15 o
8 1 3 28079.40 28747.50 462.65 o
10 1 3 15921.88 15398.95 423.47 o
11 1 3 38.91 43.38 12.25 o
12 1 3 13578.30 12475.43 454.50 o
13 1 3 196.94 134.15 20.89 o
1 2 3 3901.00 3838.77 85.72 o
2 2 3 1597.49 1554.87 42.71 o
3 2 3 6125.13 6277.37 116.39 o
4 2 3 6670.21 6831.80 120.57 o
5 2 3 3457.34 3442.83 70.30 o
6 2 3 1107.78 1056.22 39.38 o
7 2 3 1612.99 1721.35 33.42 o
8 2 3 2013.42 2037.17 64.29 o
9 2 3 1894.45 1847.14 67.21 o
10 2 3 110.79 82.74 16.73 o
11 2 3 1916.49 1705.61 43.42 o
12 2 3 55.47 38.22 16.65 o
0 3 3 83302.99 86693.80 4870.29 o
1 3 3 251.80 293.44 29.49 o
2 3 3 4.71 29.18 9.19 o
3 3 3 0.98 17.02 8.32 o
4 3 3 14958.64 15600.71 193.78 o
5 3 3 107.49 128.01 17.81 o
6 3 3 152.94 119.75 18.76 o
7 3 3 14.46 26.77 10.99 o
8 3 3 14957.12 15361.45 201.26 o
1 4 3 1554.11 1442.00 77.79 o
2 4 3 405.20 334.75 29.39 o
3 4 3 2269.45 2320.17 38.49 o
4 4 3 2278.66 2373.20 76.53 o
5 4 3 1403.78 1331.57 36.04 o
0 0 4 2490.99 2486.63 104.45 o
1 0 4 4713.39 4624.41 154.67 o
2 0 4 17861.32 16351.09 536.66 o
3 0 4 9419.11 8828.85 350.31 o
4 0 4 5469.76 5168.03 169.67 o
5 0 4 48137.60 42225.86 3649.84 o
6 0 4 7043.90 7239.92 356.79 o
7 0 4 6913.00 7460.38 265.06 o
8 0 4 861.65 737.64 49.70 o
9 0 4 1025.41 930.90 147.13 o
10 0 4 19376.04 19165.84 1365.14 o
11 0 4 4924.34 5071.05 370.23 o
12 0 4 328.06 490.10 90.87 o
1 1 4 2042.13 2058.84 42.77 o
2 1 4 6.14 20.87 6.62 o
3 1 4 1364.56 1252.09 47.85 o
4 1 4 903.68 857.43 26.83 o
5 1 4 6002.05 5932.12 169.69 o
6 1 4 48.39 53.43 10.64 o
7 1 4 9423.21 9789.45 216.48 o
8 1 4 51.83 63.08 11.12 o
9 1 4 14807.53 14749.73 399.52 o
10 1 4 215.80 179.53 19.69 o
11 1 4 1812.18 1906.46 60.57 o
12 1 4 83.42 53.86 17.47 o
0 2 4 1290.63 1262.98 35.64 o
1 2 4 3605.45 3591.54 41.02 o
2 2 4 12107.23 12016.99 159.08 o
3 2 4 6433.89 6323.33 135.34 o
4 2 4 3504.10 3547.94 61.97 o
5 2 4 31398.60 32887.13 752.20 o
6 2 4 5329.45 5792.27 89.02 o
7 2 4 5049.63 5626.82 134.68 o
8 2 4 653.74 611.27 26.23 o
9 2 4 906.90 809.18 48.06 o
10 2 4 13999.10 13830.51 390.74 o
11 2 4 3890.61 4034.12 71.91 o
1 3 4 1119.25 1157.29 23.98 o
2 3 4 5.38 18.38 8.24 o
3 3 4 921.12 878.71 26.79 o
4 3 4 387.05 362.10 28.34 o
5 3 4 3310.65 3476.94 88.61 o
6 3 4 17.83 43.06 14.89 o
7 3 4 4650.31 4764.30 166.47 o
8 3 4 30.06 34.90 17.39 o
0 4 4 241.03 213.99 33.47 o
1 4 4 1877.10 1743.99 49.85 o
2 4 4 4892.38 4580.31 148.97 o
1 0 5 17604.54 17424.97 474.32 o
2 0 5 1213.72 1099.84 27.83 o
3 0 5 12509.07 12663.93 298.94 o
4 0 5 608.16 559.94 28.30 o
5 0 5 6359.74 6141.58 328.44 o
6 0 5 61.41 55.30 17.68 o
7 0 5 3606.74 3378.36 207.94 o
8 0 5 386.74 369.34 80.00 o
9 0 5 62.84 75.51 23.57 o
10 0 5 140.79 112.20 36.69 o
11 0 5 2588.43 2558.08 192.01 o
0 1 5 4743.63 4718.27 192.61 o
1 1 5 1483.76 1510.08 36.95 o
2 1 5 10593.05 10661.73 300.10 o
3 1 5 3723.25 3559.68 119.53 o
4 1 5 81.83 88.59 15.64 o
5 1 5 32938.98 34811.90 1837.66 o
6 1 5 9702.26 9461.81 165.17 o
8 1 5 2.82 37.03 12.04 o
9 1 5 1397.60 1375.61 47.19 o
10 1 5 13266.20 12597.58 415.48 o
11 1 5 344.04 241.78 40.19 o
1 2 5 12243.50 12040.12 241.19 o
2 2 5 729.62 640.74 23.33 o
3 2 5 8719.65 8832.25 219.05 o
4 2 5 413.25 374.86 25.17 o
5 2 5 4557.43 4798.60 172.74 o
6 2 5 38.97 35.34 15.12 o
7 2 5 2814.96 2663.74 92.69 o
8 2 5 254.42 180.43 22.80 o
9 2 5 67.99 55.84 16.04 o
0 3 5 2007.10 1993.47 45.92 o
1 3 5 1083.00 1066.03 46.96 o
2 3 5 5731.72 5948.52 119.58 o
3 3 5 1942.21 1764.99 48.89 o
4 3 5 21.38 49.06 22.99 o
5 3 5 16064.44 15936.19 826.47 o
6 3 5 5619.02 5753.03 160.55 o
0 0 6 53907.67 56329.91 1277.37 o
1 0 6 818.46 870.47 33.26 o
2 0 6 1408.63 1234.15 81.05 o
3 0 6 11.84 26.83 12.16 o
4 0 6 5887.08 6054.17 230.51 o
5 0 6 388.29 401.82 32.69 o
6 0 6 522.07 641.43 36.99 o
7 0 6 31.86 70.34 19.75 o
8 0 6 7176.41 6416.82 394.17 o
10 0 6 11833.58 12164.84 491.19 o
1 1 6 5872.55 6013.77 150.84 o
2 1 6 1016.17 1008.63 46.86 o
3 1 6 9495.53 9961.71 405.34 o
4 1 6 2630.89 2650.02 89.22 o
5 1 6 5366.96 5625.57 262.59 o
6 1 6 262.48 264.06 21.77 o
7 1 6 2499.90 2431.78 114.43 o
8 1 6 1110.62 1136.41 38.49 o
9 1 6 3031.93 3201.81 163.07 o
0 2 6 37330.77 41407.27 1168.31 o
1 2 6 579.14 547.05 31.95 o
2 2 6 1027.39 946.67 38.89 o
3 2 6 9.64 25.06 13.42 o
4 2 6 4725.66 4606.48 149.29 o
5 2 6 297.04 264.88 24.98 o
6 2 6 467.28 511.14 42.76 o
7 2 6 20.85 26.36 17.49 o
1 3 6 3399.46 3378.86 55.24 o
2 3 6 437.39 324.06 29.91 o
3 3 6 5216.07 5290.99 122.65 o
1 0 7 3068.22 3261.90 114.61 o
2 0 7 12.38 36.19 17.42 o
3 0 7 1456.48 1372.39 104.46 o
4 0 7 321.41 334.12 36.64 o
5 0 7 4740.99 4909.48 236.13 o
6 0 7 71.26 24.88 16.87 o
7 0 7 7230.83 6982.42 456.24 o
0 1 7 2596.56 3001.68 146.56 o
1 1 7 2333.13 2422.34 72.96 o
2 1 7 1184.81 1216.81 113.27 o
3 1 7 3361.51 3353.78 158.80 o
4 1 7 102.67 110.87 20.34 o
5 1 7 13504.76 14167.39 734.36 o
6 1 7 150.75 95.41 17.02 o
1 2 7 2333.09 2486.02 119.64 o
2 2 7 9.51 23.40 16.03 o
3 2 7 1220.41 1065.33 47.93 o
4 2 7 230.90 152.55 22.83 o
0 0 8 5591.56 5583.12 564.73 o
1 0 8 567.13 598.37 45.64 o
2 0 8 844.16 1029.37 222.77 o
3 0 8 1035.33 962.33 93.21 o