#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180782 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011335.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_2011335_Fobs
loop_
_publ_author_name
'Wieczorrek, Carsten'
_publ_section_title
;
 Tetraiodide von Tris(1,2-ethandiamin)komplexen der Metalle Zink und
 Nickel
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1079
_journal_page_last               1081
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.6700
_cell_length_b                   14.6700
_cell_length_c                   17.7540
_exptl_crystal_F_000             2736.00
_reflns_d_resolution_high        0.8072
_cod_data_source_file            jz1409IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '    nien3i4c in I -4 2 d'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            992.35
_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+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x+1/2, z+1/4'
'-y, -x+1/2, z+1/4'
'-y, x, -z'
'y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1, z+3/4'
'-y+1/2, -x+1, z+3/4'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+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
0 2 0 41262.66 40534.46 1640.22 o
2 2 0 103925.35 103385.22 1706.38 o
1 3 0 5959.76 6315.32 510.61 o
0 4 0 3348.73 4145.84 593.55 o
2 4 0 289669.25 289414.94 1705.92 o
4 4 0 135186.75 129935.20 1384.25 o
1 5 0 27401.33 28459.50 634.64 o
3 5 0 71170.30 69353.04 772.11 o
0 6 0 3361.78 4164.52 520.34 o
2 6 0 403549.56 387942.97 2941.90 o
4 6 0 159.44 349.73 373.24 o
6 6 0 40610.11 39390.12 810.96 o
1 7 0 66199.68 65580.02 1038.80 o
3 7 0 197524.53 197761.25 1651.62 o
5 7 0 103100.70 100334.45 875.63 o
0 8 0 164737.42 165493.00 5202.22 o
2 8 0 876.95 1208.59 401.70 o
4 8 0 119112.73 114857.09 1206.44 o
6 8 0 14591.34 14231.34 494.66 o
8 8 0 12385.09 12736.58 838.20 o
1 9 0 3025.53 3447.29 499.47 o
3 9 0 21008.55 20593.34 493.55 o
5 9 0 408.28 572.30 398.00 o
7 9 0 23899.86 24879.19 633.01 o
0 10 0 69932.30 68870.51 1073.67 o
2 10 0 220.02 158.79 413.27 o
4 10 0 29440.39 29924.60 696.41 o
6 10 0 90907.73 91440.39 881.44 o
8 10 0 5456.83 5439.92 524.62 o
10 10 0 750.38 749.55 781.17 o
1 11 0 5548.40 6645.52 461.23 o
3 11 0 7610.23 7936.79 525.21 o
5 11 0 8651.72 9222.70 517.30 o
7 11 0 2585.30 2621.91 499.16 o
9 11 0 1715.50 2117.52 681.64 o
0 12 0 120882.34 124479.46 1616.91 o
2 12 0 9231.39 9430.12 536.15 o
4 12 0 1641.93 2023.53 491.47 o
6 12 0 472.81 761.35 500.28 o
8 12 0 24357.44 25507.46 787.43 o
10 12 0 14305.13 15645.86 710.38 o
12 12 0 3534.00 3906.76 1091.79 o
1 13 0 6597.59 6645.18 597.90 o
3 13 0 22.39 -79.16 511.39 o
5 13 0 15049.06 16116.33 619.77 o
7 13 0 31783.56 32513.55 753.73 o
9 13 0 1398.80 1220.69 848.85 o
11 13 0 105.49 764.06 919.56 o
0 14 0 17676.96 17449.57 1050.68 o
2 14 0 27820.59 29923.93 851.67 o
4 14 0 12525.58 13456.05 668.61 o
6 14 0 14399.81 14684.92 696.93 o
8 14 0 1338.04 1841.79 744.71 o
10 14 0 599.83 554.46 936.12 o
1 15 0 2788.93 2211.03 749.57 o
3 15 0 1463.23 1881.43 717.03 o
5 15 0 2957.70 3502.68 734.59 o
7 15 0 1417.74 1308.44 729.84 o
9 15 0 675.83 1408.09 960.04 o
0 16 0 914.38 -320.97 1705.16 o
2 16 0 11360.89 12542.49 964.94 o
4 16 0 1547.00 1665.30 954.23 o
6 16 0 959.09 551.32 779.38 o
8 16 0 1064.12 1557.18 921.91 o
1 17 0 385.05 -342.13 943.27 o
3 17 0 602.52 895.51 1079.54 o
5 17 0 2605.13 1537.42 1009.27 o
0 18 0 6043.04 11170.39 2273.40 o
-1 2 1 108413.35 110960.00 1459.29 o
1 2 1 106859.86 108125.26 1442.07 o
-2 3 1 261766.17 263585.22 1768.42 o
0 3 1 846.82 1232.22 440.12 o
2 3 1 265093.63 272709.53 1714.46 o
-3 4 1 192296.38 186749.92 1658.26 o
-1 4 1 106817.02 110788.89 1146.65 o
1 4 1 102246.65 107168.81 2704.49 o
3 4 1 193663.05 191089.86 2148.26 o
-4 5 1 22076.87 21948.27 486.66 o
-2 5 1 26085.02 25890.42 577.74 o
0 5 1 174675.78 175803.88 6406.78 o
2 5 1 25409.37 25959.81 595.27 o
4 5 1 22294.90 22756.11 463.62 o
-5 6 1 14711.35 14399.08 506.89 o
-3 6 1 74550.52 72027.53 764.54 o
-1 6 1 37338.91 35891.65 620.01 o
1 6 1 39082.52 36658.19 793.07 o
3 6 1 74476.23 72739.21 765.89 o
5 6 1 14085.03 13973.09 451.66 o
-6 7 1 16369.38 15743.10 495.90 o
-4 7 1 110720.63 107990.12 887.03 o
-2 7 1 13148.85 13130.82 494.20 o
0 7 1 79175.72 78548.09 1909.16 o
2 7 1 13155.32 13597.69 508.47 o
4 7 1 108428.18 107119.42 1214.77 o
6 7 1 15449.98 14878.03 473.33 o
-7 8 1 42409.57 40626.76 641.26 o
-5 8 1 25273.41 24396.73 557.66 o
-3 8 1 15727.67 15193.03 492.43 o
-1 8 1 29951.18 30101.54 625.71 o
1 8 1 30662.50 29987.50 810.99 o
3 8 1 16059.79 16273.20 507.71 o
5 8 1 23787.24 23416.61 546.39 o
7 8 1 42568.91 40974.12 613.24 o
-8 9 1 5548.09 6378.69 543.52 o
-6 9 1 94332.65 91599.38 811.17 o
-4 9 1 7290.75 7284.90 420.93 o
-2 9 1 64055.04 62944.07 989.78 o
0 9 1 84017.37 82597.81 1116.95 o
2 9 1 65397.08 64562.55 1458.47 o
4 9 1 7483.34 7911.37 430.86 o
6 9 1 92505.88 90780.41 877.00 o
8 9 1 5626.47 5685.25 525.02 o
-9 10 1 6164.87 6191.08 497.57 o
-7 10 1 8285.30 8174.16 617.99 o
-5 10 1 30955.51 30597.10 652.42 o
-3 10 1 40253.55 40922.00 877.59 o
-1 10 1 49993.40 49291.87 708.64 o
1 10 1 47643.41 47697.61 899.59 o
3 10 1 40843.04 41484.15 935.49 o
5 10 1 31665.70 32002.22 807.40 o
7 10 1 8437.58 8776.96 545.63 o
9 10 1 5907.09 6317.73 511.54 o
-10 11 1 11114.08 11032.40 639.87 o
-8 11 1 3886.98 4075.09 516.52 o
-6 11 1 367.50 701.68 492.48 o
-4 11 1 1764.96 1920.20 497.94 o
-2 11 1 24116.08 25040.78 640.22 o
0 11 1 28555.83 27511.03 595.44 o
2 11 1 24379.17 24796.10 690.20 o
4 11 1 1852.82 1807.63 501.17 o
6 11 1 392.09 268.35 507.91 o
8 11 1 4142.35 4172.53 557.34 o
10 11 1 10793.78 9971.86 677.45 o
-11 12 1 8071.50 8503.47 836.56 o
-9 12 1 5134.82 5035.54 685.14 o
-7 12 1 7463.44 8125.02 666.60 o
-5 12 1 16145.01 16465.91 538.97 o
-3 12 1 29016.31 29766.80 661.05 o
-1 12 1 13334.99 13489.12 663.85 o
1 12 1 13572.49 13439.98 705.98 o
3 12 1 30043.93 29932.55 641.45 o
5 12 1 15382.66 16290.15 545.51 o
7 12 1 7082.50 7783.35 611.58 o
9 12 1 5075.70 6034.61 700.59 o
11 12 1 8260.14 9069.37 898.67 o
-12 13 1 546.20 566.50 899.21 o
-10 13 1 2123.48 2606.78 812.00 o
-8 13 1 4574.10 4545.69 673.14 o
-6 13 1 2580.11 2195.83 651.48 o
-4 13 1 11134.58 10788.44 542.00 o
-2 13 1 5129.36 5257.25 586.80 o
0 13 1 4559.82 4586.91 625.89 o
2 13 1 4750.59 5481.02 581.59 o
4 13 1 10841.92 11679.71 596.40 o
6 13 1 2633.47 2509.93 578.62 o
8 13 1 4589.92 3663.58 675.25 o
10 13 1 2165.60 1976.02 775.06 o
12 13 1 440.83 209.03 878.72 o
-11 14 1 202.12 1065.89 848.28 o
-9 14 1 13054.50 13529.36 799.80 o
-7 14 1 1224.40 1118.41 618.40 o
-5 14 1 13.98 -288.77 573.97 o
-3 14 1 13190.13 13599.31 722.27 o
-1 14 1 2246.87 2412.57 646.29 o
1 14 1 2569.69 2150.50 626.67 o
3 14 1 12923.27 14259.55 657.45 o
5 14 1 36.42 -287.57 625.37 o
7 14 1 1076.86 1789.72 596.46 o
9 14 1 12767.99 13483.61 809.57 o
11 14 1 228.62 -777.67 973.55 o
-10 15 1 3542.60 -340.39 2147.95 o
-8 15 1 4775.41 5072.73 785.72 o
-6 15 1 981.85 1757.20 788.60 o
-4 15 1 23791.53 24125.18 803.90 o
-2 15 1 5213.55 4404.02 677.35 o
0 15 1 1035.65 750.01 638.58 o
2 15 1 5465.48 5313.71 706.07 o
4 15 1 23692.45 24294.79 801.80 o
6 15 1 962.23 1135.78 723.14 o
8 15 1 4893.91 5344.74 826.40 o
10 15 1 3607.12 6472.24 2391.51 o
-7 16 1 3438.96 2929.02 1060.11 o
-5 16 1 329.76 705.77 777.20 o
-3 16 1 10933.58 11350.32 911.40 o
-1 16 1 413.72 386.77 1054.49 o
1 16 1 367.72 552.92 1000.11 o
3 16 1 10907.30 10870.53 954.56 o
5 16 1 316.06 404.92 812.29 o
7 16 1 3362.07 4212.84 857.80 o
-4 17 1 982.90 1673.47 1081.45 o
-2 17 1 2435.35 2380.98 916.38 o
0 17 1 1223.17 880.20 1008.41 o
2 17 1 2503.43 1938.77 999.99 o
4 17 1 1010.43 290.42 1107.23 o
6 17 1 363.72 1919.57 1540.23 o
-1 18 1 6227.42 7980.68 1466.91 o
1 18 1 6236.40 4773.34 1730.01 o
-1 1 2 27076.92 29446.15 1580.71 o
1 1 2 27775.73 30701.10 1788.02 o
0 2 2 2358.78 2493.69 521.35 o
-3 3 2 235185.91 237135.92 2861.46 o
-1 3 2 180865.63 188375.53 1721.54 o
1 3 2 182063.09 195809.41 4633.19 o
3 3 2 237576.28 244397.73 4332.73 o
-2 4 2 17860.92 17947.33 536.31 o
0 4 2 61063.15 65770.24 1958.51 o
2 4 2 18342.15 18726.35 559.32 o
-5 5 2 7756.84 8230.71 721.87 o
-3 5 2 6965.79 6625.79 398.49 o
-1 5 2 42515.84 40823.34 694.96 o
1 5 2 43344.13 43228.37 1304.66 o
3 5 2 7771.44 7394.84 382.85 o
5 5 2 8067.84 8718.82 683.07 o
-4 6 2 222236.67 216528.28 2711.03 o
-2 6 2 11099.40 10945.76 460.17 o
0 6 2 267943.44 266713.56 7862.20 o
2 6 2 11597.27 11657.49 451.88 o
4 6 2 224039.94 221534.59 1181.53 o
-7 7 2 46014.60 45197.34 1067.77 o
-5 7 2 30217.24 29102.01 570.09 o
-3 7 2 28098.20 27720.99 559.38 o
-1 7 2 17376.21 17126.35 643.59 o
1 7 2 17118.79 17251.85 567.43 o
3 7 2 27599.36 27948.84 719.78 o
5 7 2 29832.25 29680.43 545.25 o
7 7 2 44683.57 44081.20 878.53 o
-6 8 2 4832.56 5098.29 447.60 o
-4 8 2 22479.43 21402.65 526.08 o
-2 8 2 1816.87 1731.47 418.59 o
0 8 2 87014.72 84122.21 2821.64 o
2 8 2 1738.68 1662.41 422.73 o
4 8 2 22077.35 21378.99 549.26 o
6 8 2 5006.13 5385.83 417.85 o
-9 9 2 166.51 793.64 759.28 o
-7 9 2 75.66 403.65 515.14 o
-5 9 2 4741.51 4899.66 440.44 o
-3 9 2 28861.53 29046.94 586.12 o
-1 9 2 33573.59 31779.56 704.00 o
1 9 2 34206.78 33138.14 1119.83 o
3 9 2 29133.41 29554.79 676.64 o
5 9 2 4666.61 4960.14 436.00 o
7 9 2 32.81 695.23 571.84 o
9 9 2 299.52 1057.74 650.76 o
-8 10 2 17371.75 19075.90 675.33 o
-6 10 2 66130.25 65209.57 836.33 o
-4 10 2 20259.62 20560.48 535.54 o
-2 10 2 4169.95 4139.10 452.80 o
0 10 2 2669.23 3032.76 481.65 o
2 10 2 4547.67 4539.15 465.19 o
4 10 2 20845.26 20917.13 543.44 o
6 10 2 66905.33 67086.02 843.94 o
8 10 2 17700.13 18802.27 611.09 o
-11 11 2 7130.34 7803.85 951.15 o
-9 11 2 9298.14 9603.47 707.21 o
-7 11 2 13405.68 13639.13 613.25 o
-5 11 2 3267.30 3296.78 573.38 o
-3 11 2 52562.62 54455.42 967.88 o
-1 11 2 15433.20 14176.50 580.33 o
1 11 2 15732.17 15654.38 610.10 o
3 11 2 52684.27 54350.20 1490.93 o
5 11 2 3100.83 3521.98 512.22 o
7 11 2 13506.87 14056.40 541.68 o
9 11 2 9672.53 9825.21 579.40 o
11 11 2 7455.87 7581.43 905.20 o
-10 12 2 488.39 520.97 684.95 o
-8 12 2 13.80 -361.07 639.48 o
-6 12 2 2366.56 2889.08 545.24 o
-4 12 2 2319.59 2419.75 567.87 o
-2 12 2 73.20 -580.31 580.31 o
0 12 2 775.89 863.83 531.46 o
2 12 2 26.77 233.41 543.59 o
4 12 2 2298.90 1981.15 482.30 o
6 12 2 2368.04 2606.62 489.64 o
8 12 2 13.20 89.88 678.48 o
10 12 2 508.04 815.35 690.83 o
-11 13 2 35.03 -400.31 818.19 o
-9 13 2 170.12 -896.57 896.57 o
-7 13 2 1346.42 1299.06 608.07 o
-5 13 2 265.67 506.85 603.60 o
-3 13 2 5798.02 6269.96 589.95 o
-1 13 2 37207.86 36779.99 743.09 o
1 13 2 36852.41 38587.80 750.18 o
3 13 2 5929.24 5680.69 563.18 o
5 13 2 237.52 362.93 567.27 o
7 13 2 1339.53 1285.76 639.26 o
9 13 2 188.30 720.43 660.69 o
11 13 2 38.53 -876.80 876.80 o
-10 14 2 484.28 1011.55 886.34 o
-8 14 2 4794.20 3850.00 826.77 o
-6 14 2 3450.65 3865.54 767.05 o
-4 14 2 1837.23 2422.08 692.17 o
-2 14 2 4493.64 5434.56 714.81 o
0 14 2 140.19 1.03 639.49 o
2 14 2 4226.54 5176.15 732.65 o
4 14 2 1976.52 3113.18 609.56 o
6 14 2 3597.22 4240.09 631.95 o
8 14 2 4828.63 4177.40 689.32 o
10 14 2 490.58 30.08 1004.15 o
-9 15 2 223.39 45.20 927.28 o
-7 15 2 1799.86 628.43 909.37 o
-5 15 2 1011.72 1070.04 825.10 o
-3 15 2 1027.81 495.47 707.91 o
-1 15 2 1066.19 603.05 734.13 o
1 15 2 1060.99 576.00 720.86 o
3 15 2 1016.60 828.23 684.14 o
5 15 2 1031.06 685.12 852.04 o
7 15 2 1757.66 1602.04 729.40 o
9 15 2 200.24 -70.37 864.31 o
-8 16 2 5190.51 6241.05 1345.87 o
-6 16 2 4590.78 4098.72 1076.27 o
-4 16 2 7317.60 6580.56 790.31 o
-2 16 2 629.07 1902.27 985.47 o
0 16 2 7405.21 9042.10 843.18 o
2 16 2 568.64 633.30 830.95 o
4 16 2 7042.59 6763.92 818.03 o
6 16 2 4582.56 4556.54 853.44 o
8 16 2 5306.88 6839.68 880.97 o
-5 17 2 0.22 -64.54 1247.72 o
-3 17 2 1689.96 1440.06 981.48 o
-1 17 2 11539.52 11180.59 988.72 o
1 17 2 11421.41 11366.03 994.73 o
3 17 2 1617.40 1323.71 1076.12 o
5 17 2 0.29 -361.30 960.82 o
0 18 2 2654.77 -17.81 1059.18 o
0 1 3 27267.24 29189.75 881.08 o
-1 2 3 139368.03 143388.27 3138.37 o
1 2 3 140019.41 151047.47 5103.67 o
-2 3 3 287033.34 293193.88 3479.37 o
0 3 3 7118.75 8020.21 574.75 o
2 3 3 285453.28 290274.47 6856.10 o
-3 4 3 292935.34 282354.19 2369.98 o
-1 4 3 156977.48 160952.14 2929.78 o
1 4 3 157835.61 164075.48 4757.67 o
3 4 3 292171.00 283273.78 3238.23 o
-4 5 3 3669.27 3537.17 346.88 o
-2 5 3 41716.53 41122.89 728.70 o
0 5 3 288721.44 281648.19 7796.55 o
2 5 3 40311.93 40797.35 1295.41 o
4 5 3 3553.37 3479.86 339.04 o
-5 6 3 11493.46 11581.74 484.56 o
-3 6 3 47873.50 44857.76 717.57 o
-1 6 3 70969.62 69068.70 840.97 o
1 6 3 71133.98 69490.03 2125.30 o
3 6 3 46194.74 46633.50 1156.42 o
5 6 3 11374.46 11376.94 472.21 o
-6 7 3 11797.78 12792.61 570.90 o
-4 7 3 95542.69 90718.41 889.12 o
-2 7 3 10143.08 10185.12 476.30 o
0 7 3 36836.36 36559.88 1067.92 o
2 7 3 10698.20 11081.86 502.82 o
4 7 3 96530.16 95666.64 1498.13 o
6 7 3 12336.21 12175.54 450.22 o
-7 8 3 40013.00 38418.79 651.11 o
-5 8 3 29236.69 28979.26 611.50 o
-3 8 3 9443.34 9210.89 450.19 o
-1 8 3 25535.54 25967.13 622.37 o
1 8 3 25001.65 25395.00 644.89 o
3 8 3 9705.67 9951.70 480.22 o
5 8 3 30064.43 30162.97 561.63 o
7 8 3 39437.57 39028.82 978.99 o
-8 9 3 7001.95 6616.48 529.26 o
-6 9 3 79967.08 79011.78 819.30 o
-4 9 3 7187.95 7194.34 512.98 o
-2 9 3 51059.61 49785.27 1014.03 o
0 9 3 88399.01 86766.92 1494.54 o
2 9 3 50980.67 51419.74 1307.72 o
4 9 3 6759.85 7011.79 496.69 o
6 9 3 80800.02 80545.22 1304.64 o
8 9 3 6766.79 6878.10 507.10 o
-9 10 3 5514.81 5620.22 512.52 o
-7 10 3 9048.24 9288.36 600.37 o
-5 10 3 18458.79 18648.41 685.95 o
-3 10 3 30541.04 28758.77 606.71 o
-1 10 3 46387.28 45471.26 706.36 o
1 10 3 45772.96 45159.73 1456.83 o
3 10 3 31010.57 31208.35 847.38 o
5 10 3 18626.45 19330.96 586.41 o
7 10 3 8929.72 9693.28 606.13 o
9 10 3 5566.26 5644.28 506.95 o
-10 11 3 11890.06 11834.66 669.06 o
-8 11 3 7057.13 6810.59 613.35 o
-6 11 3 517.01 432.13 523.24 o
-4 11 3 2294.15 2344.35 582.32 o
-2 11 3 15947.94 15788.76 641.34 o
0 11 3 28810.44 29161.95 681.18 o
2 11 3 15877.26 17028.82 680.52 o
4 11 3 2122.17 1571.69 558.57 o
6 11 3 507.03 1227.27 474.72 o
8 11 3 6804.03 7357.97 567.84 o
10 11 3 11938.35 12420.26 747.71 o
-11 12 3 5671.88 6295.29 815.84 o
-9 12 3 3026.55 3274.88 605.52 o
-7 12 3 9104.39 9589.17 731.49 o
-5 12 3 21205.96 21702.76 717.53 o
-3 12 3 28280.60 27388.04 1117.92 o
-1 12 3 6786.78 7199.90 596.94 o
1 12 3 7008.77 7270.37 669.92 o
3 12 3 27853.05 29079.58 860.57 o
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