#------------------------------------------------------------------------------
#$Date: 2019-07-24 07:28:16 +0300 (Wed, 24 Jul 2019) $
#$Revision: 217241 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/21/1552130.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_1552130
_cell_angle_alpha                90.000
_cell_angle_beta                 93.902
_cell_angle_gamma                90.000
_cell_length_a                   9.3993
_cell_length_b                   13.7266
_cell_length_c                   13.8797
_exptl_crystal_F_000             1096.00
_reflns_d_resolution_high        0.8082
_cod_data_source_file            wm4111Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' [Pd(cyclam)]I2.H2O'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            662.86
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
2 0 0 122593.14 101791.09 2452.76 o
4 0 0 84780.64 74462.88 1826.29 o
6 0 0 16107.74 16252.81 262.75 o
8 0 0 2686.09 2763.39 52.42 o
10 0 0 3882.00 3898.08 82.81 o
1 1 0 787.60 761.39 10.92 o
2 1 0 9423.96 9669.80 99.04 o
3 1 0 6115.53 6177.73 66.50 o
4 1 0 8160.81 8218.11 85.92 o
5 1 0 1891.07 1895.08 23.00 o
6 1 0 3082.65 2914.55 35.51 o
7 1 0 13.99 21.25 4.42 o
8 1 0 16.42 11.27 6.07 o
9 1 0 1350.97 1324.85 26.03 o
10 1 0 565.05 591.33 19.42 o
11 1 0 1786.93 1744.95 35.22 o
0 2 0 31.48 16.18 1.75 o
1 2 0 61120.34 55687.87 1033.14 o
2 2 0 281.74 301.42 4.95 o
3 2 0 3458.79 3280.59 36.61 o
4 2 0 124.18 134.80 4.34 o
5 2 0 3441.78 3523.80 39.35 o
6 2 0 10.25 14.10 3.15 o
7 2 0 3027.13 2891.70 37.73 o
8 2 0 0.59 -4.74 5.12 o
9 2 0 1563.90 1527.89 29.85 o
10 2 0 0.00 5.39 8.24 o
11 2 0 49.25 36.06 11.19 o
1 3 0 665.58 589.98 8.60 o
2 3 0 9178.25 9474.92 107.33 o
3 3 0 13237.86 13164.87 139.39 o
4 3 0 2165.47 2079.28 24.94 o
5 3 0 2251.94 2217.30 26.34 o
6 3 0 3709.75 3725.03 43.85 o
7 3 0 88.36 77.29 5.15 o
8 3 0 0.40 13.85 5.40 o
9 3 0 591.68 610.22 18.74 o
10 3 0 694.40 683.33 20.87 o
11 3 0 1632.76 1616.21 37.15 o
0 4 0 439381.75 387592.62 15565.51 o
1 4 0 1844.87 1749.66 18.23 o
2 4 0 107952.21 97564.73 1248.12 o
3 4 0 870.63 832.20 11.66 o
4 4 0 79352.35 74674.45 927.69 o
5 4 0 1495.64 1481.09 19.17 o
6 4 0 13405.39 13389.13 148.95 o
7 4 0 1322.23 1263.27 20.14 o
8 4 0 2557.17 2614.06 35.43 o
9 4 0 345.87 361.54 18.89 o
10 4 0 2842.79 2792.25 42.29 o
11 4 0 166.46 181.54 14.81 o
1 5 0 1200.45 1197.67 13.83 o
2 5 0 8131.99 8167.77 94.60 o
3 5 0 426.67 388.65 6.64 o
4 5 0 12537.91 12663.44 135.23 o
5 5 0 541.80 528.36 10.56 o
6 5 0 1790.13 1726.25 25.03 o
7 5 0 47.23 75.61 5.55 o
8 5 0 26.69 21.35 5.33 o
9 5 0 1392.77 1336.53 26.89 o
10 5 0 232.14 265.83 13.07 o
11 5 0 1342.35 1340.75 32.27 o
0 6 0 1370.19 1391.49 23.71 o
1 6 0 10078.33 9959.05 97.86 o
2 6 0 1353.92 1344.59 18.21 o
3 6 0 7735.59 7418.66 84.65 o
4 6 0 231.44 243.51 5.80 o
5 6 0 1191.71 1212.16 17.82 o
6 6 0 26.80 28.40 4.31 o
7 6 0 1451.85 1414.32 25.72 o
8 6 0 19.62 15.39 5.67 o
9 6 0 1067.33 1104.11 20.85 o
10 6 0 1.12 0.46 9.10 o
1 7 0 4.18 13.97 2.06 o
2 7 0 1742.83 1764.50 23.82 o
3 7 0 12044.70 12117.99 145.59 o
4 7 0 581.05 534.21 12.40 o
5 7 0 2402.38 2401.35 28.51 o
6 7 0 1513.44 1453.34 19.98 o
7 7 0 58.29 55.35 5.95 o
8 7 0 9.32 8.68 6.06 o
9 7 0 311.26 341.78 13.16 o
10 7 0 332.23 347.14 16.51 o
0 8 0 109880.66 105233.60 1594.22 o
1 8 0 1670.25 1590.65 19.14 o
2 8 0 65552.34 65252.43 681.78 o
3 8 0 2844.74 2693.64 35.19 o
4 8 0 43543.65 43921.52 513.26 o
5 8 0 3271.65 3262.33 42.58 o
6 8 0 6950.15 6824.98 73.41 o
7 8 0 2906.51 2851.29 38.12 o
8 8 0 1921.90 1948.25 30.32 o
9 8 0 1044.72 1106.98 27.18 o
10 8 0 1321.64 1319.51 32.39 o
1 9 0 189.28 192.47 6.59 o
2 9 0 5824.46 5963.05 68.11 o
3 9 0 5.82 8.03 5.64 o
4 9 0 7993.74 8063.01 97.32 o
5 9 0 68.32 71.14 6.73 o
6 9 0 1478.10 1392.43 25.23 o
7 9 0 234.14 257.55 11.20 o
8 9 0 35.23 29.99 6.30 o
9 9 0 820.82 865.90 19.34 o
0 10 0 2565.34 2657.95 47.33 o
1 10 0 3983.60 3711.44 42.46 o
2 10 0 1318.47 1358.28 20.84 o
3 10 0 5237.25 5292.27 64.34 o
4 10 0 64.13 78.20 7.07 o
5 10 0 438.75 418.25 14.48 o
6 10 0 9.00 8.20 6.47 o
7 10 0 311.68 321.05 14.09 o
8 10 0 49.59 40.36 10.04 o
9 10 0 401.88 412.49 16.11 o
1 11 0 171.90 186.60 6.44 o
2 11 0 365.33 366.51 11.48 o
3 11 0 4918.36 4958.02 63.53 o
4 11 0 348.21 332.67 14.09 o
5 11 0 1256.52 1255.67 24.27 o
6 11 0 268.70 257.62 12.08 o
7 11 0 5.35 6.02 8.88 o
8 11 0 28.61 15.60 10.60 o
0 12 0 35543.16 35405.86 611.33 o
1 12 0 1324.52 1295.51 18.30 o
2 12 0 27169.94 28067.16 331.95 o
3 12 0 3406.75 3366.98 48.72 o
4 12 0 14984.93 15568.25 189.63 o
5 12 0 2896.93 2995.86 44.47 o
6 12 0 2811.32 2893.30 41.01 o
7 12 0 2609.17 2605.55 39.57 o
8 12 0 1095.81 1097.10 28.09 o
1 13 0 22.67 19.66 5.60 o
2 13 0 1902.74 1953.08 32.90 o
3 13 0 1.90 -3.01 7.50 o
4 13 0 2406.12 2306.88 38.58 o
5 13 0 0.09 6.62 8.67 o
6 13 0 1242.52 1230.83 26.96 o
7 13 0 375.22 361.14 15.12 o
0 14 0 1315.96 1291.42 33.61 o
1 14 0 2252.12 2250.70 30.20 o
2 14 0 649.05 632.92 18.86 o
3 14 0 2013.40 2016.61 33.76 o
4 14 0 3.33 7.61 8.96 o
5 14 0 40.57 19.76 9.91 o
6 14 0 3.97 11.78 10.28 o
1 15 0 76.28 62.43 8.74 o
2 15 0 74.76 71.63 11.32 o
3 15 0 775.91 815.87 23.78 o
4 15 0 133.01 121.33 11.86 o
5 15 0 415.40 460.30 22.59 o
0 16 0 10852.14 11066.07 176.79 o
1 16 0 866.94 901.96 29.46 o
2 16 0 7847.03 8019.04 114.57 o
3 16 0 1999.17 1964.53 37.61 o
-11 0 1 5336.44 5536.55 122.21 o
-9 0 1 18467.92 18329.87 315.06 o
-7 0 1 27842.82 28064.16 591.11 o
-5 0 1 40549.76 38908.19 715.09 o
-3 0 1 13946.57 13702.09 204.50 o
-1 0 1 41717.91 39897.31 751.97 o
1 0 1 43351.72 40422.34 1501.25 o
3 0 1 39574.38 35055.84 518.07 o
5 0 1 66733.51 60357.48 1084.09 o
7 0 1 55395.96 53651.61 1190.68 o
9 0 1 21520.26 21662.07 625.80 o
11 0 1 6623.47 6482.06 153.07 o
-11 1 1 121.10 128.56 12.62 o
-10 1 1 1995.12 1905.67 32.81 o
-9 1 1 25.23 22.44 7.39 o
-8 1 1 6646.66 6626.71 95.65 o
-7 1 1 457.01 449.78 11.00 o
-6 1 1 20055.61 19700.78 209.43 o
-5 1 1 3825.85 3729.35 42.99 o
-4 1 1 45268.35 42903.59 554.60 o
-3 1 1 557.46 569.11 8.18 o
-2 1 1 25434.76 26133.58 273.99 o
-1 1 1 360.75 415.21 5.66 o
0 1 1 2755.34 2787.08 86.63 o
1 1 1 11093.81 11511.86 148.98 o
2 1 1 951.37 984.83 12.93 o
3 1 1 35270.07 32813.51 343.94 o
4 1 1 1904.16 1895.67 22.95 o
5 1 1 13924.03 13666.59 146.06 o
6 1 1 557.04 549.16 10.76 o
7 1 1 3190.93 3174.35 38.67 o
8 1 1 88.38 82.63 7.75 o
9 1 1 44.19 43.18 9.16 o
10 1 1 39.94 37.29 9.54 o
11 1 1 10.07 6.36 10.97 o
-11 2 1 1.40 2.83 10.08 o
-10 2 1 4513.53 4375.01 63.73 o
-9 2 1 30.13 37.02 7.91 o
-8 2 1 6807.83 6980.07 85.24 o
-7 2 1 3.97 1.70 3.87 o
-6 2 1 1823.22 1736.34 23.96 o
-5 2 1 67.07 68.54 3.67 o
-4 2 1 1215.84 1171.26 14.72 o
-3 2 1 38.99 35.30 1.98 o
-2 2 1 46566.77 47693.62 536.27 o
-1 2 1 841.86 839.69 9.72 o
0 2 1 81.36 172.58 3.58 o
1 2 1 138.59 145.13 3.10 o
2 2 1 24218.32 24107.24 252.38 o
3 2 1 2.77 10.39 1.69 o
4 2 1 357.68 450.48 8.25 o
5 2 1 99.28 96.70 4.23 o
6 2 1 9450.02 9386.52 102.52 o
7 2 1 0.73 -0.12 4.34 o
8 2 1 3400.49 3416.89 46.38 o
9 2 1 39.22 35.20 8.96 o
10 2 1 2166.69 2223.00 38.03 o
11 2 1 0.01 -2.06 11.07 o
-11 3 1 27.81 12.92 10.75 o
-10 3 1 1488.52 1503.35 30.25 o
-9 3 1 155.85 131.17 11.28 o
-8 3 1 6448.74 6554.60 80.79 o
-7 3 1 442.95 462.98 11.45 o
-6 3 1 26368.56 26869.41 283.77 o
-5 3 1 4569.09 4553.15 49.76 o
-4 3 1 22425.06 22458.86 246.81 o
-3 3 1 6808.81 6849.15 81.73 o
-2 3 1 38699.61 39194.73 410.19 o
-1 3 1 8313.52 8570.78 100.99 o
0 3 1 23954.10 24477.37 235.38 o
1 3 1 14074.07 14565.20 148.48 o
2 3 1 556.10 552.92 7.97 o
3 3 1 21034.55 20549.19 216.15 o
4 3 1 1686.60 1541.02 21.57 o
5 3 1 6122.32 6095.43 72.42 o
6 3 1 1969.10 2002.27 27.89 o
7 3 1 1172.33 1224.53 18.77 o
8 3 1 271.42 297.95 10.69 o
9 3 1 168.45 185.52 17.38 o
10 3 1 442.01 454.40 18.21 o
11 3 1 3.75 22.15 11.99 o
-11 4 1 4283.59 4342.43 66.02 o
-10 4 1 89.03 88.07 9.63 o
-9 4 1 14336.37 14396.34 182.17 o
-8 4 1 54.83 57.53 6.36 o
-7 4 1 24146.19 24687.79 270.93 o
-6 4 1 1034.63 1053.37 16.02 o
-5 4 1 30775.50 31041.70 326.31 o
-4 4 1 632.86 604.13 10.37 o
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1 4 1 13574.50 13376.79 141.56 o
2 4 1 1046.56 983.03 14.38 o
3 4 1 37615.66 36319.64 368.89 o
4 4 1 1007.55 924.55 13.72 o
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6 4 1 340.77 325.51 8.61 o
7 4 1 45596.71 45582.77 478.72 o
8 4 1 72.83 75.71 6.57 o
9 4 1 18930.31 19076.18 278.24 o
10 4 1 69.11 77.40 10.58 o
11 4 1 5529.13 5503.62 97.89 o
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-5 5 1 2068.13 2121.98 27.63 o
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-2 5 1 14757.67 14674.62 161.12 o
-1 5 1 39.31 43.59 3.00 o
0 5 1 48.14 44.75 3.01 o
1 5 1 9245.67 9347.56 97.13 o
2 5 1 517.77 493.98 8.16 o
3 5 1 27153.68 26955.97 296.14 o
4 5 1 2410.45 2390.34 30.03 o
5 5 1 13598.62 13617.90 146.22 o
6 5 1 291.30 286.39 8.61 o
7 5 1 4178.73 4003.64 47.99 o
8 5 1 7.16 14.04 5.61 o
9 5 1 0.95 17.32 6.86 o
10 5 1 13.69 -4.22 9.86 o
11 5 1 28.18 49.31 14.34 o
-10 6 1 2749.24 2679.93 42.91 o
-9 6 1 149.87 149.58 9.71 o
-8 6 1 5577.09 5773.98 74.71 o
-7 6 1 35.46 42.25 4.97 o
-6 6 1 1619.70 1553.68 22.70 o
-5 6 1 130.10 118.59 4.85 o
-4 6 1 736.11 779.92 13.07 o
-3 6 1 37.51 32.48 3.54 o
-2 6 1 10690.41 11080.40 123.24 o
-1 6 1 730.97 758.38 9.48 o
0 6 1 11219.82 11331.39 108.36 o
1 6 1 94.76 89.28 3.42 o
2 6 1 6765.60 7106.13 72.89 o
3 6 1 17.50 21.39 2.58 o
4 6 1 242.76 188.53 5.80 o
5 6 1 527.01 549.18 10.58 o
6 6 1 4815.32 4768.47 55.77 o
7 6 1 18.81 30.61 5.22 o
8 6 1 3233.10 3162.46 44.81 o
9 6 1 142.47 163.60 10.20 o
10 6 1 1537.52 1477.72 31.97 o
-10 7 1 802.45 789.04 22.42 o
-9 7 1 156.01 177.15 9.41 o
-8 7 1 4598.78 4647.31 65.25 o
-7 7 1 808.55 829.13 15.65 o
-6 7 1 19904.87 20566.47 212.73 o
-5 7 1 1786.15 1820.88 24.77 o
-4 7 1 15843.55 16237.86 193.96 o
-3 7 1 3852.55 3868.09 48.70 o
-2 7 1 21395.27 21342.04 233.87 o
-1 7 1 785.96 841.76 11.37 o
0 7 1 7332.27 7602.61 74.25 o
1 7 1 3519.01 3543.68 38.77 o
2 7 1 280.58 307.38 6.29 o
3 7 1 7064.25 6887.30 76.40 o
4 7 1 392.54 392.52 7.72 o
5 7 1 3048.03 2966.38 33.34 o
6 7 1 1092.10 1088.26 17.17 o
7 7 1 406.18 418.37 12.58 o
8 7 1 243.49 259.88 11.75 o
9 7 1 62.73 54.38 7.88 o
10 7 1 570.48 557.40 20.88 o
-10 8 1 186.59 205.95 13.29 o
-9 8 1 7774.42 7919.53 101.03 o
-8 8 1 192.66 225.47 11.60 o
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-6 8 1 1722.39 1733.31 24.65 o
-5 8 1 13268.74 13477.65 157.49 o
-4 8 1 3267.56 3307.19 43.87 o
-3 8 1 10186.50 10151.45 115.14 o
-2 8 1 5578.98 5518.79 64.86 o
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0 8 1 11757.51 12078.68 116.43 o
1 8 1 4102.39 3956.41 40.97 o
2 8 1 3496.52 3407.97 35.81 o
3 8 1 31248.24 31819.62 335.98 o
4 8 1 2935.24 2805.57 33.81 o
5 8 1 27674.24 28183.69 276.03 o
6 8 1 610.42 601.32 12.57 o
7 8 1 25880.54 26025.60 286.27 o
8 8 1 232.93 228.68 13.00 o
9 8 1 11903.94 11946.61 137.76 o
10 8 1 234.98 238.74 14.38 o
-9 9 1 67.03 64.94 7.98 o
-8 9 1 2881.93 2838.82 40.27 o
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-1 9 1 565.80 533.62 9.67 o
0 9 1 317.15 289.31 7.10 o
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3 9 1 13440.31 13782.37 149.85 o
4 9 1 1699.45 1632.81 26.09 o
5 9 1 6670.94 6699.03 89.62 o
6 9 1 390.38 372.40 13.10 o
7 9 1 2314.94 2313.88 36.11 o
8 9 1 115.38 125.16 7.89 o
9 9 1 8.97 40.07 8.16 o
-9 10 1 141.50 127.87 11.20 o
-8 10 1 3765.20 3836.19 51.24 o
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-6 10 1 1465.99 1481.44 26.51 o
-5 10 1 87.02 70.39 7.95 o
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0 10 1 6793.79 6908.00 73.23 o
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2 10 1 708.83 715.22 12.84 o
3 10 1 308.31 319.98 11.29 o
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6 11 1 221.39 199.18 12.03 o
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0 13 1 142.17 146.70 8.42 o
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2 13 1 102.27 115.16 8.16 o
3 13 1 5685.61 5650.88 77.13 o
4 13 1 496.05 498.87 18.61 o
5 13 1 2914.87 2988.87 41.87 o
6 13 1 298.10 285.71 13.97 o
7 13 1 612.34 657.60 24.01 o
-6 14 1 1248.27 1281.01 29.20 o
-5 14 1 36.65 26.52 10.51 o
-4 14 1 33.33 33.59 8.93 o
-3 14 1 274.76 268.39 13.10 o
-2 14 1 825.69 825.40 22.49 o
-1 14 1 153.13 146.11 8.04 o
0 14 1 1313.37 1248.26 22.55 o
1 14 1 156.47 168.67 7.58 o
2 14 1 12.59 11.10 7.51 o
3 14 1 468.14 468.48 15.50 o
4 14 1 850.65 843.28 20.35 o
5 14 1 222.48 230.48 13.29 o
6 14 1 1007.16 1064.99 28.90 o
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0 15 1 292.60 254.86 12.61 o
1 15 1 23.84 12.76 6.52 o
2 15 1 23.65 17.47 11.46 o
3 15 1 42.65 38.01 9.76 o
4 15 1 303.21 271.70 13.80 o
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1 3 15 2080.75 2150.38 40.45 o
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1 1 16 799.95 807.71 26.21 o
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