#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180782 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011336.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_2011336_Fobs
loop_
_publ_author_name
'Wieczorrek, Carsten'
_publ_section_title
;
 Bis-Triiodide von 1,2-Ethandiaminkomplexen am Beispiel des Metalls
 Kupfer
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1085
_journal_page_last               1087
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.4900
_cell_length_b                   13.4000
_cell_length_c                   18.6390
_exptl_crystal_F_000             1660.00
_reflns_d_resolution_high        0.8179
_cod_data_source_file            jz1410Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '    cuen2i6 in I b a m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1013.90
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'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
2 0 0 422917.75 308610.53 7855.29 o
4 0 0 8930.22 7870.35 310.94 o
6 0 0 8401.98 8447.89 364.07 o
8 0 0 2774.49 2685.29 203.65 o
1 1 0 66478.52 63296.61 1537.77 o
3 1 0 191.55 156.02 93.72 o
5 1 0 3.92 69.26 100.80 o
7 1 0 1228.92 1214.41 120.72 o
9 1 0 3635.02 4023.62 206.70 o
0 2 0 48494.79 55031.45 2643.17 o
2 2 0 5229.45 5192.59 183.38 o
4 2 0 127.14 170.88 83.04 o
6 2 0 97.13 81.37 98.90 o
8 2 0 2832.97 3149.61 137.22 o
1 3 0 1027990.38 1233208.25 78662.65 o
3 3 0 49404.43 46488.78 1226.92 o
5 3 0 14014.72 13362.51 465.81 o
7 3 0 133.62 152.20 133.21 o
0 4 0 338161.06 424418.31 10588.93 o
2 4 0 34690.26 33601.44 1143.67 o
4 4 0 2737.70 2919.17 115.24 o
6 4 0 1.32 -56.34 109.70 o
8 4 0 2280.12 2685.96 169.79 o
1 5 0 24240.15 26642.97 611.00 o
3 5 0 587.94 566.23 110.02 o
5 5 0 100.93 138.42 96.95 o
7 5 0 725.32 965.19 148.51 o
0 6 0 601392.13 723434.00 25970.75 o
2 6 0 152461.20 154173.61 2488.93 o
4 6 0 15336.78 15633.62 263.93 o
6 6 0 4921.36 4708.64 167.86 o
8 6 0 3055.90 3961.70 194.04 o
1 7 0 182357.39 215081.22 3751.26 o
3 7 0 0.27 26.40 146.24 o
5 7 0 243.55 279.26 111.11 o
7 7 0 76.63 -50.95 105.37 o
0 8 0 5518.00 5318.97 187.03 o
2 8 0 5.16 40.80 132.55 o
4 8 0 46.82 73.80 133.59 o
6 8 0 70.88 131.42 111.63 o
1 9 0 180969.28 198747.67 5200.27 o
3 9 0 17270.68 18189.48 425.56 o
5 9 0 6251.08 6518.25 179.65 o
7 9 0 4.49 -16.51 133.29 o
0 10 0 141794.31 161523.84 5979.38 o
2 10 0 20308.97 20201.37 834.97 o
4 10 0 210.31 258.30 108.48 o
6 10 0 95.34 51.11 146.97 o
1 11 0 1232.40 1277.03 134.36 o
3 11 0 4.54 27.53 101.85 o
5 11 0 90.38 66.15 110.07 o
0 12 0 98910.38 106868.48 3810.08 o
2 12 0 25096.75 25938.80 1109.39 o
4 12 0 2799.15 2800.71 143.81 o
6 12 0 1147.45 914.82 167.20 o
1 13 0 33708.54 33811.30 1336.74 o
3 13 0 657.51 639.99 112.70 o
5 13 0 61.31 214.73 127.97 o
0 14 0 4831.12 4468.37 213.94 o
2 14 0 927.19 969.89 154.26 o
4 14 0 150.56 180.84 136.56 o
1 15 0 20571.39 21435.30 945.25 o
3 15 0 2349.29 2144.99 156.75 o
0 16 0 16784.00 15390.92 1071.35 o
2 1 1 186977.73 165987.59 3920.26 o
4 1 1 4120.30 3951.30 80.86 o
6 1 1 2862.73 2772.04 83.75 o
8 1 1 5619.28 5702.93 166.04 o
1 2 1 82715.40 87919.45 1449.49 o
3 2 1 43820.14 41117.91 717.34 o
5 2 1 935.46 875.01 89.67 o
7 2 1 9181.35 8786.71 280.37 o
9 2 1 1587.75 2106.70 180.12 o
2 3 1 22660.22 23473.98 355.57 o
4 3 1 283.26 407.25 62.74 o
6 3 1 328.68 355.80 75.46 o
8 3 1 136.17 261.12 86.40 o
1 4 1 88620.19 95810.69 1178.22 o
3 4 1 37038.90 36950.82 538.72 o
5 4 1 173.91 265.13 79.80 o
7 4 1 5361.33 5550.70 226.71 o
2 5 1 95963.21 94395.54 1468.77 o
4 5 1 3666.45 3802.62 99.68 o
6 5 1 3636.03 3382.89 97.11 o
8 5 1 5164.57 5668.90 221.73 o
1 6 1 11738.89 12150.50 309.06 o
3 6 1 7204.53 7779.21 107.92 o
5 6 1 229.06 297.89 77.80 o
7 6 1 64.26 109.25 83.41 o
2 7 1 28011.46 28491.43 497.57 o
4 7 1 591.18 868.62 90.43 o
6 7 1 2536.37 2920.64 99.60 o
8 7 1 1984.96 1901.51 105.54 o
1 8 1 44741.80 46065.87 1006.78 o
3 8 1 28139.33 29884.06 570.66 o
5 8 1 271.54 272.86 81.35 o
7 8 1 4591.27 4851.06 150.26 o
2 9 1 8768.91 9484.34 180.90 o
4 9 1 210.01 185.83 94.48 o
6 9 1 10.16 21.29 86.39 o
1 10 1 2834.01 2988.14 90.42 o
3 10 1 617.59 582.77 89.77 o
5 10 1 457.08 612.87 88.60 o
7 10 1 1762.69 1593.98 107.64 o
2 11 1 32629.06 33929.59 843.96 o
4 11 1 1456.53 1589.73 97.65 o
6 11 1 1229.17 1371.98 102.13 o
1 12 1 3090.96 2912.89 87.00 o
3 12 1 2407.59 2393.12 100.92 o
5 12 1 79.24 136.37 93.72 o
2 13 1 348.65 376.16 100.88 o
4 13 1 0.04 -64.88 91.64 o
1 14 1 5556.03 5636.44 152.57 o
3 14 1 3628.53 4070.33 111.49 o
2 15 1 3382.77 3341.79 110.56 o
1 16 1 68.82 -4.53 110.61 o
0 0 2 4456.66 3794.73 463.16 o
2 0 2 139259.72 125646.27 4137.47 o
4 0 2 64176.20 57470.35 2066.96 o
6 0 2 12127.85 11923.28 518.25 o
8 0 2 6860.69 7105.63 363.64 o
1 1 2 49009.10 47937.51 1281.17 o
3 1 2 92380.16 82312.58 1864.89 o
5 1 2 4819.97 5192.95 114.46 o
7 1 2 561.55 559.27 98.09 o
9 1 2 69.26 172.43 105.22 o
0 2 2 27844.78 30073.55 360.85 o
2 2 2 66351.90 65536.19 1335.12 o
4 2 2 23528.74 22267.27 485.83 o
6 2 2 0.53 48.81 81.85 o
8 2 2 13.25 20.58 83.51 o
1 3 2 11980.64 12728.00 243.75 o
3 3 2 133167.13 122491.80 2848.29 o
5 3 2 42.49 116.91 88.75 o
7 3 2 12024.90 12743.45 441.70 o
0 4 2 9094.58 9507.01 237.92 o
2 4 2 94893.98 95993.10 2170.89 o
4 4 2 56919.93 55815.64 865.49 o
6 4 2 135.88 231.16 76.16 o
8 4 2 801.90 942.57 112.72 o
1 5 2 22050.51 22392.07 402.59 o
3 5 2 30334.88 28774.87 395.28 o
5 5 2 1528.42 1543.49 83.79 o
7 5 2 3.25 53.08 82.08 o
0 6 2 178.54 210.95 113.81 o
2 6 2 53606.74 53030.59 856.15 o
4 6 2 19372.98 19703.83 247.06 o
6 6 2 7475.44 7544.82 223.46 o
8 6 2 2813.01 2957.35 110.28 o
1 7 2 18984.07 18956.53 388.95 o
3 7 2 90869.47 95863.37 1738.71 o
5 7 2 6437.73 6492.15 142.84 o
7 7 2 1838.68 2041.19 98.65 o
0 8 2 10006.88 9773.79 319.73 o
2 8 2 13140.38 13188.43 355.10 o
4 8 2 2275.70 2243.82 93.74 o
6 8 2 73.71 21.79 98.41 o
1 9 2 4352.37 4275.41 114.90 o
3 9 2 28100.29 27768.93 532.53 o
5 9 2 163.34 254.63 110.96 o
7 9 2 3333.85 3297.94 124.84 o
0 10 2 4150.57 4009.08 141.26 o
2 10 2 37481.75 39234.53 1133.67 o
4 10 2 23696.05 23500.20 440.29 o
6 10 2 252.60 536.23 87.83 o
1 11 2 5679.90 5252.33 140.81 o
3 11 2 709.39 758.23 78.57 o
5 11 2 2.72 36.61 89.13 o
0 12 2 124.09 41.84 96.59 o
2 12 2 8778.00 8130.73 269.17 o
4 12 2 2589.29 2347.86 95.71 o
6 12 2 1683.72 1532.27 202.92 o
1 13 2 6401.14 5880.02 183.44 o
3 13 2 18686.88 17720.30 601.48 o
5 13 2 947.70 893.98 104.01 o
0 14 2 2587.33 2197.44 133.30 o
2 14 2 394.05 365.88 79.13 o
4 14 2 185.69 115.87 97.58 o
1 15 2 815.33 663.67 93.36 o
3 15 2 2713.52 2319.57 159.08 o
0 16 2 1181.17 613.26 140.90 o
2 1 3 916.21 858.02 111.40 o
4 1 3 171338.06 148001.27 4303.54 o
6 1 3 73016.88 67321.55 2202.95 o
8 1 3 5585.29 5720.66 211.50 o
1 2 3 9811.14 10251.93 183.56 o
3 2 3 60186.39 54847.50 1160.35 o
5 2 3 159464.80 144987.91 4485.09 o
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2 3 3 13.68 46.01 94.70 o
4 3 3 4841.63 5164.64 152.45 o
6 3 3 3982.25 4398.68 130.33 o
8 3 3 268.99 255.42 85.37 o
1 4 3 1379.21 1489.75 99.90 o
3 4 3 58707.54 54166.39 1018.22 o
5 4 3 109299.25 104295.11 2944.14 o
7 4 3 15450.24 15816.71 531.01 o
2 5 3 88.87 255.26 74.03 o
4 5 3 124491.24 119474.33 1882.52 o
6 5 3 58566.43 57251.15 1809.29 o
8 5 3 3710.18 3965.17 167.72 o
1 6 3 561.43 652.06 77.62 o
3 6 3 2647.37 2738.69 88.77 o
5 6 3 14643.16 15493.15 357.95 o
7 6 3 2987.21 3029.65 144.77 o
2 7 3 4169.90 4058.29 101.50 o
4 7 3 64526.31 64518.11 1085.15 o
6 7 3 22908.95 23039.28 541.22 o
8 7 3 2481.61 2392.01 163.51 o
1 8 3 3353.93 3346.92 92.76 o
3 8 3 25738.94 25926.05 559.08 o
5 8 3 76242.11 76885.30 1285.93 o
7 8 3 10409.01 10624.58 346.44 o
2 9 3 200.94 289.34 88.30 o
4 9 3 10328.86 10703.53 220.36 o
6 9 3 8838.93 9351.05 142.62 o
1 10 3 11.59 25.91 79.09 o
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5 10 3 16654.13 16092.41 366.53 o
7 10 3 2187.52 1706.15 145.72 o
2 11 3 335.89 368.38 80.40 o
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6 11 3 18002.89 19578.67 370.42 o
1 12 3 564.32 506.05 80.25 o
3 12 3 1200.90 1245.19 92.75 o
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1 14 3 100.56 155.59 83.41 o
3 14 3 6551.00 7251.69 277.32 o
2 15 3 23.84 -29.25 96.67 o
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0 0 4 27578.48 27261.97 1700.58 o
2 0 4 29819.43 27947.02 1376.08 o
4 0 4 17489.12 16757.09 984.32 o
6 0 4 11918.55 11720.24 564.01 o
8 0 4 2538.54 2696.35 154.81 o
1 1 4 54.09 289.22 147.75 o
3 1 4 53734.09 49251.45 1373.46 o
5 1 4 3225.66 3259.23 110.53 o
7 1 4 521.71 579.23 85.86 o
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6 2 4 19.56 86.43 73.71 o
8 2 4 3.71 10.84 90.03 o
1 3 4 8121.63 9155.76 153.81 o
3 3 4 48797.70 45453.40 1265.35 o
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0 4 4 648.76 1001.96 110.54 o
2 4 4 35009.21 32474.51 926.11 o
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1 5 4 12449.07 11869.15 241.08 o
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7 5 4 88.14 117.69 91.13 o
0 6 4 41303.65 40924.72 1332.98 o
2 6 4 6586.30 6085.26 147.52 o
4 6 4 8006.64 8144.25 228.30 o
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8 6 4 1599.79 1673.64 143.21 o
1 7 4 3509.88 3502.94 91.06 o
3 7 4 43549.06 44401.42 936.37 o
5 7 4 2466.93 2602.11 105.02 o
7 7 4 745.78 650.64 103.01 o
0 8 4 11137.44 11226.63 437.76 o
2 8 4 8501.36 8570.50 224.46 o
4 8 4 636.44 739.09 93.27 o
6 8 4 109.19 242.48 106.57 o
1 9 4 3748.83 3685.53 119.33 o
3 9 4 9399.78 9730.67 224.44 o
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7 9 4 2747.98 3055.96 142.48 o
0 10 4 65.22 107.36 127.87 o
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4 14 4 26.01 77.00 106.96 o
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2 1 5 132540.03 130149.15 3864.98 o
4 1 5 15571.38 15063.28 415.07 o
6 1 5 12490.66 11446.33 374.88 o
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1 2 5 135678.53 142057.05 2738.71 o
3 2 5 94703.44 86323.91 2840.71 o
5 2 5 6198.72 6200.62 219.07 o
7 2 5 14292.48 13568.65 541.80 o
2 3 5 822.64 942.90 104.96 o
4 3 5 290.76 431.73 97.42 o
6 3 5 121.57 52.14 88.93 o
8 3 5 112.25 190.56 108.03 o
1 4 5 38570.29 38439.30 839.02 o
3 4 5 31724.00 30715.56 1114.09 o
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7 4 5 10954.68 10174.07 361.20 o
2 5 5 147855.39 148156.89 5334.66 o
4 5 5 15677.98 16001.86 433.01 o
6 5 5 8889.84 8185.45 243.54 o
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2 14 6 681.64 756.16 109.54 o
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3 2 7 10309.73 9630.51 373.57 o
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