#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234514.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_2234514_Fobs
loop_
_publ_author_name
'van Megen, Martin'
'Reiss, Guido J.'
_publ_section_title
;
 The pseudosymmetric structure of bis(pentane-1,5-diaminium) iodide
 tris(triiodide)
;
_journal_coeditor_code           BR2194
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1331
_journal_page_last               o1332
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.531
_cell_angle_gamma                90.000
_cell_length_a                   11.2474
_cell_length_b                   24.4932
_cell_length_c                   11.4995
_exptl_crystal_F_000             2600.00
_reflns_d_resolution_high        0.8410
_[local]_cod_data_source_file    br2194Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' EXP_336_110 IN P2/N'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1648.30
_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, -z'
'x-1/2, -y, 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 5339.57 6326.85 115.17 o
4 0 0 1710028.13 1709466.63 17614.59 o
6 0 0 94497.31 92166.69 757.95 o
8 0 0 24128.90 25211.50 368.23 o
10 0 0 39562.92 39173.49 614.62 o
12 0 0 18973.52 19548.49 493.64 o
2 1 0 396214.72 409497.56 4049.17 o
3 1 0 123047.74 123667.97 995.92 o
4 1 0 1536.71 1689.45 78.18 o
5 1 0 89693.36 87185.28 477.63 o
6 1 0 70181.33 66345.49 376.97 o
7 1 0 29016.32 28670.77 254.20 o
8 1 0 8611.33 8287.31 146.34 o
9 1 0 36.80 60.03 56.40 o
10 1 0 9101.28 9771.86 242.04 o
11 1 0 14710.42 14672.61 264.77 o
12 1 0 9158.73 9498.58 259.80 o
13 1 0 16218.53 16488.68 322.67 o
2 2 0 10224.72 10744.85 78.01 o
3 2 0 1677.89 1874.80 41.59 o
4 2 0 2544.55 2720.01 89.83 o
5 2 0 5422.64 5447.37 96.26 o
6 2 0 199545.09 195806.05 884.36 o
7 2 0 717.66 718.10 41.11 o
8 2 0 1288.04 1441.58 61.77 o
9 2 0 740.59 745.21 68.87 o
10 2 0 143951.98 141518.05 814.78 o
11 2 0 874.64 1301.49 109.54 o
12 2 0 25199.10 25619.01 412.10 o
13 2 0 941.25 1028.17 140.62 o
1 3 0 13027.41 14168.49 140.04 o
2 3 0 2343.92 3336.42 96.11 o
3 3 0 74058.68 73763.13 510.60 o
4 3 0 0.99 85.71 24.17 o
5 3 0 62301.57 62000.34 395.99 o
6 3 0 15.98 281.20 61.62 o
7 3 0 11761.70 11511.88 154.49 o
8 3 0 30.83 94.91 42.74 o
9 3 0 34.73 158.87 57.09 o
10 3 0 1204.24 1930.56 183.03 o
11 3 0 8642.45 8977.45 239.47 o
12 3 0 143.45 336.40 130.44 o
13 3 0 6358.43 6513.88 237.19 o
0 4 0 83223.06 90572.28 627.60 o
1 4 0 81.66 183.66 24.06 o
2 4 0 8833.36 9442.64 91.44 o
3 4 0 754.78 961.20 40.99 o
4 4 0 10229.82 10399.60 134.47 o
5 4 0 115.90 182.34 26.39 o
6 4 0 168389.16 166017.36 740.21 o
7 4 0 251.12 265.96 35.15 o
8 4 0 10.19 90.32 34.41 o
9 4 0 230.07 147.60 44.24 o
10 4 0 118271.81 117250.36 976.35 o
11 4 0 2.58 0.00 76.56 o
12 4 0 21138.20 20970.54 437.23 o
13 4 0 144.55 182.09 128.68 o
0 5 0 1.21 29.23 62.22 o
1 5 0 19165.40 20007.79 238.53 o
2 5 0 27994.92 29429.09 227.35 o
3 5 0 67990.30 68567.50 487.57 o
4 5 0 20.59 67.46 22.33 o
5 5 0 67885.81 67443.04 323.49 o
6 5 0 1339.44 1537.61 66.38 o
7 5 0 15726.78 15874.41 184.43 o
8 5 0 314.90 297.44 39.55 o
9 5 0 17.24 1.08 53.40 o
10 5 0 1822.34 2664.32 218.59 o
11 5 0 6760.31 7087.39 250.49 o
12 5 0 656.73 1063.36 122.43 o
0 6 0 217444.77 227512.58 1592.07 o
1 6 0 121.96 256.23 39.34 o
2 6 0 8459.54 8581.69 96.55 o
3 6 0 5147.47 5420.66 93.20 o
4 6 0 25972.61 26772.75 233.60 o
5 6 0 1018.81 1121.49 46.82 o
6 6 0 171450.97 168649.63 889.71 o
7 6 0 2045.80 2076.55 72.69 o
8 6 0 2671.91 2695.86 87.50 o
9 6 0 91.35 0.00 53.21 o
10 6 0 129244.30 126392.51 849.52 o
11 6 0 27.31 85.70 78.79 o
12 6 0 7998.71 8452.08 291.87 o
0 7 0 210.32 899.77 144.64 o
1 7 0 47924.09 49469.79 375.47 o
2 7 0 312567.28 324178.94 2152.33 o
3 7 0 80384.39 82316.73 372.98 o
4 7 0 1074.10 1221.06 95.77 o
5 7 0 134509.80 133931.31 530.16 o
6 7 0 50385.69 50515.55 330.50 o
7 7 0 44601.92 44279.98 339.82 o
8 7 0 11273.66 11006.56 178.63 o
9 7 0 1663.18 1513.49 90.34 o
10 7 0 2129.19 2695.66 195.83 o
11 7 0 1831.34 2208.45 162.17 o
12 7 0 12632.82 12799.66 362.09 o
0 8 0 2716905.25 2868474.25 29387.35 o
1 8 0 156.24 379.12 37.85 o
2 8 0 4813.52 5022.88 100.34 o
3 8 0 12710.55 13086.93 139.34 o
4 8 0 893321.63 900917.19 3412.68 o
5 8 0 6005.15 5855.05 102.40 o
6 8 0 74361.09 73585.80 582.05 o
7 8 0 10033.08 9748.78 159.60 o
8 8 0 7974.33 8091.52 156.74 o
9 8 0 8815.79 8680.01 218.32 o
10 8 0 30295.30 30212.38 424.49 o
11 8 0 553.12 876.36 115.17 o
12 8 0 20356.79 21306.19 464.33 o
1 9 0 888.50 1011.92 51.90 o
2 9 0 787894.44 804955.13 3776.43 o
3 9 0 64138.21 65157.15 417.22 o
4 9 0 1834.16 2187.16 77.72 o
5 9 0 32036.60 31825.98 278.81 o
6 9 0 140332.77 138296.72 838.52 o
7 9 0 2436.97 2600.19 87.40 o
8 9 0 7627.50 7680.27 181.98 o
9 9 0 924.70 862.11 79.76 o
10 9 0 4034.23 4607.63 190.99 o
11 9 0 38639.42 39547.57 538.75 o
12 9 0 6262.76 6957.27 308.72 o
0 10 0 8118.13 7903.38 231.98 o
1 10 0 14038.02 14772.84 168.67 o
2 10 0 2727.62 3201.32 104.91 o
3 10 0 13267.01 13391.99 177.82 o
4 10 0 27.23 234.65 58.17 o
5 10 0 9832.03 9869.26 161.26 o
6 10 0 117431.52 117025.11 578.21 o
7 10 0 6680.83 6329.92 154.85 o
8 10 0 622.35 753.77 67.87 o
9 10 0 943.13 969.97 86.60 o
10 10 0 93741.61 94595.37 1021.42 o
11 10 0 6510.27 6897.40 237.28 o
12 10 0 50815.70 52726.66 730.14 o
0 11 0 1.37 132.78 47.83 o
1 11 0 7919.83 7652.38 129.85 o
2 11 0 1390.56 1849.82 88.43 o
3 11 0 31077.87 30865.22 278.59 o
4 11 0 24.47 80.40 34.32 o
5 11 0 30164.97 29940.26 284.25 o
6 11 0 1169.89 1505.84 78.92 o
7 11 0 7989.85 7918.73 165.78 o
8 11 0 621.25 627.22 91.50 o
9 11 0 587.00 421.37 69.23 o
10 11 0 832.89 1441.07 136.84 o
11 11 0 2710.92 2935.47 172.82 o
12 11 0 1472.16 2071.44 214.67 o
0 12 0 82964.86 84767.22 906.87 o
1 12 0 5484.43 5332.93 136.21 o
2 12 0 2582.45 2690.91 90.75 o
3 12 0 6726.09 6835.37 139.68 o
4 12 0 11066.01 11706.95 184.50 o
5 12 0 1103.11 1189.68 80.67 o
6 12 0 94652.39 93731.84 606.88 o
7 12 0 707.12 724.50 60.77 o
8 12 0 143.99 113.49 57.64 o
9 12 0 701.78 509.55 67.69 o
10 12 0 74945.39 74551.73 799.82 o
11 12 0 146.10 116.71 162.03 o
12 12 0 8797.21 9052.74 391.96 o
0 13 0 285.98 1180.66 80.29 o
1 13 0 10024.64 10481.37 161.78 o
2 13 0 38334.19 38944.36 358.98 o
3 13 0 35833.71 35416.52 321.47 o
4 13 0 372.93 466.36 51.89 o
5 13 0 44958.21 44243.02 430.53 o
6 13 0 1674.63 1812.11 104.73 o
7 13 0 12480.50 12573.57 225.71 o
8 13 0 1594.99 1615.08 98.68 o
9 13 0 102.74 203.44 81.70 o
10 13 0 2241.58 2596.97 185.07 o
11 13 0 3123.68 3117.86 197.39 o
0 14 0 198424.20 198192.72 1216.59 o
1 14 0 1937.63 2122.44 81.15 o
2 14 0 3677.01 3923.59 106.07 o
3 14 0 3396.57 3493.73 110.51 o
4 14 0 40543.59 40333.18 362.57 o
5 14 0 420.65 497.29 57.08 o
6 14 0 86115.21 85903.80 638.44 o
7 14 0 683.42 719.46 74.81 o
8 14 0 1575.96 1483.28 106.70 o
9 14 0 546.25 547.30 86.90 o
10 14 0 67277.44 66464.34 766.66 o
11 14 0 30.14 143.29 117.74 o
0 15 0 2.08 4034.81 454.18 o
1 15 0 23629.30 24050.44 248.15 o
2 15 0 87378.62 90448.74 561.61 o
3 15 0 37931.76 38060.59 355.81 o
4 15 0 857.65 1299.28 151.57 o
5 15 0 84593.91 84130.23 568.46 o
6 15 0 16717.18 17359.54 297.68 o
7 15 0 28792.38 28588.59 390.11 o
8 15 0 9596.60 9299.58 233.75 o
9 15 0 3423.43 3562.95 200.55 o
10 15 0 69.37 167.73 177.83 o
11 15 0 71.27 214.99 126.83 o
0 16 0 990511.13 1021995.88 5401.37 o
1 16 0 2304.56 2782.83 96.42 o
2 16 0 6422.15 7302.91 204.56 o
3 16 0 23346.96 24117.61 293.48 o
4 16 0 386424.47 386345.94 2183.95 o
5 16 0 13099.21 13614.71 231.69 o
6 16 0 33709.60 33010.49 414.54 o
7 16 0 17460.08 16891.71 336.96 o
8 16 0 7510.54 7573.34 233.58 o
9 16 0 28944.51 29787.81 554.91 o
10 16 0 9044.81 9404.23 337.11 o
11 16 0 587.73 1027.08 179.93 o
1 17 0 7616.59 7925.91 151.57 o
2 17 0 408110.72 412772.38 2922.13 o
3 17 0 30288.93 30481.09 337.20 o
4 17 0 186.27 1073.29 192.41 o
5 17 0 101.48 122.38 70.99 o
6 17 0 75112.72 74963.13 707.68 o
7 17 0 472.31 580.02 86.23 o
8 17 0 3552.82 3675.13 173.55 o
9 17 0 8095.19 8201.21 307.45 o
10 17 0 7453.87 8404.31 328.13 o
0 18 0 22771.62 24706.53 410.11 o
1 18 0 8974.33 9115.15 159.37 o
2 18 0 3294.07 6005.29 398.81 o
3 18 0 18479.82 18174.68 309.63 o
4 18 0 21963.92 22131.06 346.98 o
5 18 0 1165.49 1225.05 108.91 o
6 18 0 53572.50 54363.04 618.33 o
7 18 0 9776.96 9355.16 266.30 o
8 18 0 367.71 541.68 93.47 o
9 18 0 1055.30 914.67 126.78 o
10 18 0 47501.64 47171.56 782.89 o
0 19 0 6984.16 6697.52 225.90 o
1 19 0 18644.08 19001.86 241.82 o
2 19 0 4864.98 5063.36 172.52 o
3 19 0 1627.10 1811.40 112.74 o
4 19 0 2952.69 2761.06 151.74 o
5 19 0 27992.04 27843.62 489.00 o
6 19 0 1.80 184.00 102.04 o
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8 19 0 1.07 14.10 76.24 o
9 19 0 831.11 615.99 110.12 o
0 20 0 34319.25 35197.98 573.25 o
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2 20 0 840.74 838.33 84.68 o
3 20 0 9682.21 9973.51 240.98 o
4 20 0 6545.70 6286.66 241.67 o
5 20 0 2391.83 2568.56 154.66 o
6 20 0 25714.99 26523.29 453.50 o
7 20 0 1300.30 1092.66 134.45 o
8 20 0 0.96 0.00 80.80 o
9 20 0 1655.50 1489.99 135.32 o
0 21 0 2153.29 3129.03 185.64 o
1 21 0 4991.00 5313.13 178.43 o
2 21 0 21584.38 21857.80 378.04 o
3 21 0 12750.91 12689.17 297.32 o
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6 21 0 1225.87 1513.56 139.89 o
7 21 0 6589.13 6350.08 234.21 o
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9 21 0 184.80 44.28 97.11 o
0 22 0 96867.17 96987.73 936.90 o
1 22 0 403.16 683.59 83.72 o
2 22 0 1596.98 1822.26 132.01 o
3 22 0 397.92 604.67 109.20 o
4 22 0 25515.42 25072.76 502.46 o
5 22 0 1443.53 1670.22 139.47 o
6 22 0 23323.46 22917.49 443.22 o
7 22 0 1.95 0.00 82.39 o
8 22 0 399.10 267.13 90.37 o
0 23 0 33.73 4385.44 413.54 o
1 23 0 9156.60 8914.16 235.05 o
2 23 0 8940.59 9000.71 264.52 o
3 23 0 8569.15 9412.34 303.40 o
4 23 0 425.47 1251.14 150.75 o
5 23 0 26519.13 26682.86 537.44 o
6 23 0 3112.68 3158.02 180.37 o
7 23 0 9208.79 8948.04 292.54 o
8 23 0 5399.05 5216.34 229.92 o
0 24 0 263208.91 261387.48 3038.61 o
1 24 0 2729.18 2881.91 146.63 o
2 24 0 4916.58 5789.96 231.50 o
3 24 0 18639.75 18073.42 392.24 o
4 24 0 109419.48 109901.70 1064.49 o
5 24 0 8538.31 9010.60 328.66 o
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7 24 0 16222.99 15436.52 430.50 o
0 25 0 2104.24 6781.33 394.58 o
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2 25 0 166751.25 166675.58 1433.85 o
3 25 0 7126.76 7623.02 252.67 o
4 25 0 27.56 750.85 170.81 o
5 25 0 12438.39 12087.26 378.11 o
6 25 0 35932.20 36685.59 659.81 o
0 26 0 40557.43 41220.59 1080.65 o
1 26 0 13749.47 14489.43 444.41 o
2 26 0 3.78 2314.72 186.99 o
3 26 0 29602.50 28840.64 476.04 o
4 26 0 25342.77 24916.63 485.47 o
5 26 0 129.83 307.43 106.38 o
0 27 0 1208.64 1484.50 308.64 o
1 27 0 8620.37 8286.10 346.51 o
2 27 0 13547.52 14454.84 423.80 o
3 27 0 52.31 283.48 82.92 o
4 27 0 928.32 872.32 111.67 o
0 28 0 5363.48 5177.08 670.44 o
1 28 0 286.14 627.24 118.95 o
2 28 0 742.47 875.83 138.43 o
3 28 0 814.56 402.18 111.67 o
0 29 0 270.10 740.22 245.29 o
1 29 0 4610.28 4503.04 313.70 o
-13 0 1 14685.09 15522.66 609.69 o
-11 0 1 157943.03 160798.73 2481.66 o
-9 0 1 22.92 298.23 159.20 o
-7 0 1 489372.94 477098.09 6923.72 o
-5 0 1 11267.00 10954.05 218.81 o
-3 0 1 539727.44 508449.38 2206.96 o
3 0 1 6313.80 6479.40 213.97 o
5 0 1 420663.06 395869.81 1784.16 o
7 0 1 5523.95 5340.32 270.18 o
9 0 1 326324.69 321823.44 1698.33 o
11 0 1 2628.06 3578.22 219.18 o
-13 1 1 43413.51 43560.41 556.15 o
-12 1 1 95.02 71.95 74.89 o
-11 1 1 2141.81 2715.91 139.36 o
-10 1 1 1.86 195.08 65.15 o
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-8 1 1 0.01 106.06 55.04 o
-7 1 1 58.22 200.51 57.70 o
-6 1 1 881.60 918.14 56.51 o
-5 1 1 354446.25 334089.44 1071.77 o
-4 1 1 3424.98 3446.47 86.46 o
-3 1 1 775.74 819.06 43.63 o
-2 1 1 2022.87 2164.58 49.45 o
1 1 1 1280.26 1761.11 76.82 o
2 1 1 131.71 203.14 21.23 o
3 1 1 76770.88 76834.07 673.79 o
4 1 1 951.11 1014.60 42.86 o
5 1 1 8481.34 7803.80 185.70 o
6 1 1 5974.73 5452.78 92.73 o
7 1 1 231488.14 223941.47 1102.97 o
8 1 1 12016.46 11216.22 206.15 o
9 1 1 2565.90 3264.34 161.32 o
10 1 1 8187.11 7958.81 185.96 o
11 1 1 137062.98 134687.88 1111.22 o
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-13 2 1 568.54 902.32 136.95 o
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-11 2 1 19657.82 20214.88 373.55 o
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-8 2 1 7890.59 7935.88 129.80 o
-7 2 1 127640.48 127182.33 745.80 o
-6 2 1 1842.33 1828.75 59.94 o
-5 2 1 853.20 915.39 42.18 o
-4 2 1 1208.99 1266.42 40.31 o
-3 2 1 116181.24 116475.80 580.73 o
-2 2 1 367.30 449.11 25.07 o
-1 2 1 0.05 457.51 28.67 o
1 2 1 41.22 504.65 32.67 o
2 2 1 4570.74 4795.37 81.82 o
3 2 1 5069.72 5043.08 75.18 o
4 2 1 3127.66 3152.93 72.48 o
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11 2 1 2626.69 3251.58 153.46 o
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-2 3 1 1117.18 1176.28 39.16 o
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1 3 1 328.99 527.28 25.31 o
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-11 4 1 2743.42 3083.35 156.84 o
-10 4 1 580.65 405.39 72.34 o
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-7 4 1 70718.81 69744.50 389.75 o
-6 4 1 4713.68 4864.17 95.77 o
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-3 4 1 72148.01 73498.85 849.09 o
-2 4 1 482.47 523.26 26.31 o
-1 4 1 4.31 48.88 25.01 o
0 4 1 1616.33 1813.66 57.61 o
1 4 1 5.02 291.52 30.35 o
2 4 1 5726.42 6073.04 88.15 o
3 4 1 1833.12 1963.26 53.58 o
4 4 1 2868.30 2887.34 66.18 o
5 4 1 24599.44 24053.83 203.98 o
6 4 1 1715.56 1739.00 60.39 o
7 4 1 1498.57 1516.96 61.19 o
8 4 1 321.38 284.87 39.34 o
9 4 1 29296.43 29168.64 313.14 o
10 4 1 525.10 486.93 108.98 o
11 4 1 854.87 1102.97 134.72 o
12 4 1 1840.58 1735.47 136.42 o
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-11 5 1 4866.19 4934.91 213.16 o
-10 5 1 11572.94 11401.88 272.66 o
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-4 5 1 48.44 158.94 26.86 o
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