#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013646.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_2013646_Fobs loop_ _publ_author_name 'Pantenburg, Ingo' 'M\"uller, Ingrid' _publ_section_title ; Isolated pentaiodide anions in [K(18-crown-6)]I~5~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m427 _journal_page_last m428 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.208 _cell_angle_gamma 90.000 _cell_length_a 19.9194 _cell_length_b 8.6554 _cell_length_c 14.6049 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7191 _[local]_cod_data_source_file jz1580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k18k6i5 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 958.21 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -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 2 0 0 856.00 822.05 267.44 o 4 0 0 5859.69 5675.92 230.19 o 6 0 0 791.24 844.88 149.09 o 8 0 0 510527.06 489136.34 27730.42 o 10 0 0 10574.76 11191.79 536.46 o 12 0 0 841.55 854.80 151.60 o 14 0 0 462.37 455.91 126.95 o 16 0 0 38788.61 38364.52 969.22 o 18 0 0 17891.06 19292.48 925.23 o 20 0 0 5561.60 5843.18 327.34 o 22 0 0 8618.76 9604.61 574.18 o 24 0 0 2094.43 2063.27 203.51 o 26 0 0 7860.46 7622.01 505.00 o 1 1 0 19351.53 20170.39 257.88 o 3 1 0 62297.91 62699.85 1199.12 o 5 1 0 14128.35 13002.59 268.66 o 7 1 0 152992.94 146347.78 3171.47 o 9 1 0 12227.33 11921.97 250.10 o 11 1 0 138727.19 134715.25 2818.66 o 13 1 0 1931.36 1849.92 113.46 o 15 1 0 64636.10 65463.80 1163.81 o 17 1 0 2790.82 2869.63 129.04 o 19 1 0 32644.00 33795.31 655.59 o 21 1 0 35.64 134.63 130.21 o 23 1 0 9221.07 9199.71 285.65 o 25 1 0 190.29 123.40 149.90 o 27 1 0 2358.74 2037.27 194.66 o 0 2 0 8426.69 8083.11 229.33 o 2 2 0 47025.62 46901.34 553.37 o 4 2 0 677544.94 693685.56 13706.86 o 6 2 0 52.94 137.14 116.25 o 8 2 0 5975.56 5588.79 139.12 o 10 2 0 1485.13 1419.74 107.54 o 12 2 0 117965.68 113523.59 1758.89 o 14 2 0 18483.78 18723.18 360.56 o 16 2 0 18.91 50.99 110.75 o 18 2 0 3348.62 3606.80 127.81 o 20 2 0 4509.45 4397.47 135.94 o 22 2 0 16683.92 17522.60 422.32 o 24 2 0 3330.97 3506.57 164.25 o 26 2 0 1853.47 1690.61 160.85 o 1 3 0 90558.69 90003.93 1004.84 o 3 3 0 17754.49 17124.92 164.94 o 5 3 0 11623.32 11401.77 154.76 o 7 3 0 116624.36 114549.18 2013.63 o 9 3 0 676.42 684.97 120.19 o 11 3 0 27579.94 26771.75 547.87 o 13 3 0 31441.67 31064.85 541.47 o 15 3 0 61572.12 59710.94 1010.90 o 17 3 0 157.30 191.60 137.94 o 19 3 0 3182.71 3118.64 123.29 o 21 3 0 3728.73 3929.16 152.49 o 23 3 0 9978.89 10120.66 244.45 o 25 3 0 395.86 306.36 152.27 o 0 4 0 249606.14 258190.33 7065.48 o 2 4 0 35074.14 34393.41 280.20 o 4 4 0 3242.27 2969.40 102.78 o 6 4 0 12617.75 12082.16 144.40 o 8 4 0 91053.96 90941.09 1432.00 o 10 4 0 139.86 155.75 108.96 o 12 4 0 1131.41 1260.62 109.65 o 14 4 0 1378.13 1587.17 115.52 o 16 4 0 8836.28 8597.71 209.02 o 18 4 0 6628.36 6443.66 223.56 o 20 4 0 2196.16 2336.51 126.72 o 22 4 0 1239.05 1072.09 139.99 o 24 4 0 2.79 -22.41 195.24 o 26 4 0 4036.00 2830.73 341.85 o 1 5 0 21553.35 20963.56 160.55 o 3 5 0 21832.70 21029.16 205.79 o 5 5 0 5556.97 5364.75 108.00 o 7 5 0 287.52 403.43 102.26 o 9 5 0 48727.41 48644.81 777.23 o 11 5 0 56506.17 55489.87 1211.36 o 13 5 0 460.38 418.26 119.09 o 15 5 0 523.96 479.41 115.49 o 17 5 0 14332.95 14699.11 251.65 o 19 5 0 12381.35 12288.66 278.33 o 21 5 0 180.54 145.57 161.58 o 23 5 0 5.42 -32.02 175.12 o 25 5 0 2304.91 1877.97 263.16 o 0 6 0 2112.94 1758.76 130.95 o 2 6 0 20513.00 19763.59 234.25 o 4 6 0 23762.24 24099.50 296.17 o 6 6 0 9640.68 9708.21 122.27 o 8 6 0 1205.95 1396.26 102.92 o 10 6 0 4753.55 4913.02 105.52 o 12 6 0 5706.14 5484.25 123.06 o 14 6 0 525.13 542.81 106.02 o 16 6 0 2251.80 2039.73 126.46 o 18 6 0 48.64 108.08 130.79 o 20 6 0 134.09 130.57 141.80 o 22 6 0 1468.24 1278.40 149.98 o 1 7 0 2088.36 2196.99 103.39 o 3 7 0 12504.87 12849.35 139.98 o 5 7 0 27134.49 27586.76 238.29 o 7 7 0 6938.10 6966.45 122.88 o 9 7 0 24.91 85.13 99.53 o 11 7 0 1551.75 1750.14 121.95 o 13 7 0 31375.99 31714.95 544.72 o 15 7 0 2969.30 3240.37 138.27 o 17 7 0 699.26 591.49 137.27 o 19 7 0 146.27 141.87 142.73 o 21 7 0 6097.04 6162.75 214.28 o 0 8 0 503.79 553.17 157.40 o 2 8 0 8735.24 8905.19 115.05 o 4 8 0 1095.31 1157.40 113.76 o 6 8 0 5777.81 6099.54 118.39 o 8 8 0 843.44 996.89 117.46 o 10 8 0 1164.98 1155.30 138.75 o 12 8 0 34.94 118.67 135.92 o 14 8 0 1023.96 1158.79 128.81 o 16 8 0 243.73 297.37 145.74 o 18 8 0 12.96 42.72 147.63 o 20 8 0 298.55 81.55 204.23 o 1 9 0 13972.33 14638.87 138.57 o 3 9 0 933.63 1002.86 135.98 o 5 9 0 705.72 718.94 123.68 o 7 9 0 5793.16 6089.40 137.14 o 9 9 0 13598.12 13834.57 239.78 o 11 9 0 1534.99 1773.03 133.53 o 13 9 0 536.14 439.22 154.22 o 15 9 0 736.53 602.48 144.88 o 17 9 0 5429.25 4880.02 283.57 o 0 10 0 1782.53 1951.08 217.17 o 2 10 0 977.01 1101.42 129.26 o 4 10 0 2372.01 2666.43 127.09 o 6 10 0 754.17 737.56 141.12 o 8 10 0 495.76 525.03 148.76 o 10 10 0 392.58 409.25 153.09 o 12 10 0 1759.31 1654.85 149.38 o 14 10 0 545.41 410.54 157.31 o 1 11 0 1053.12 1041.99 134.65 o 3 11 0 1666.36 1693.39 147.94 o 5 11 0 2293.76 2076.63 158.63 o 7 11 0 184.00 126.31 154.69 o 9 11 0 793.99 664.26 171.01 o 11 11 0 99.40 -76.10 177.89 o 0 12 0 1952.19 1750.74 359.12 o -27 1 1 70.48 83.00 173.05 o -25 1 1 3098.05 2963.30 145.80 o -23 1 1 968.20 980.62 139.20 o -21 1 1 5003.98 5073.57 141.05 o -19 1 1 3979.65 4091.78 125.05 o -17 1 1 32627.24 33460.21 685.44 o -15 1 1 9610.10 9627.67 197.35 o -13 1 1 20897.13 21023.24 347.17 o -11 1 1 13042.14 12237.62 189.50 o -9 1 1 124021.98 119464.41 3668.99 o -7 1 1 52350.72 49302.15 1577.68 o -5 1 1 26907.20 24970.72 361.22 o -3 1 1 35343.27 33717.48 584.94 o -1 1 1 63751.50 67419.58 967.97 o 1 1 1 50996.46 54804.81 807.74 o 3 1 1 41198.95 41826.14 596.36 o 5 1 1 18104.22 17445.78 214.91 o 7 1 1 34725.29 32927.53 615.74 o 9 1 1 33402.68 30594.79 727.32 o 11 1 1 20424.56 20304.01 254.43 o 13 1 1 2980.36 2764.83 106.55 o 15 1 1 12264.37 12084.64 299.29 o 17 1 1 27460.41 27559.69 697.65 o 19 1 1 600.44 646.22 126.16 o 21 1 1 2312.34 2458.05 127.63 o 23 1 1 1061.73 1175.94 141.51 o 25 1 1 5908.14 6055.01 205.29 o 27 1 1 32.46 81.94 186.68 o -26 2 1 9.57 20.08 169.62 o -24 2 1 169.63 218.15 159.30 o -22 2 1 182.49 308.14 143.30 o -20 2 1 4951.42 5313.96 142.34 o -18 2 1 1478.14 1459.26 114.77 o -16 2 1 1143.18 1284.42 109.74 o -14 2 1 2892.79 2952.37 118.96 o -12 2 1 11830.62 11009.29 312.69 o -10 2 1 15425.89 14759.26 359.65 o -8 2 1 3108.90 2873.34 113.38 o -6 2 1 23897.35 23467.57 364.03 o -4 2 1 41705.55 39262.48 560.57 o -2 2 1 63200.12 64176.71 897.14 o 0 2 1 5418.26 5538.27 134.07 o 2 2 1 69371.61 70439.40 888.60 o 4 2 1 33548.81 33069.23 425.38 o 6 2 1 35114.82 35754.50 511.88 o 8 2 1 5555.73 5389.65 110.08 o 10 2 1 11137.01 10546.12 147.89 o 12 2 1 26664.71 25875.19 450.25 o 14 2 1 5542.59 5425.62 113.07 o 16 2 1 3841.02 3839.89 113.47 o 18 2 1 28.73 37.60 109.16 o 20 2 1 6708.02 7133.31 152.15 o 22 2 1 168.90 178.99 130.08 o 24 2 1 0.32 -33.26 133.50 o 26 2 1 14.60 66.52 194.93 o -25 3 1 2.86 20.26 146.34 o -23 3 1 2.77 63.16 155.74 o -21 3 1 14804.63 15289.58 176.62 o -19 3 1 2109.18 2161.61 123.20 o -17 3 1 11.05 96.97 105.11 o -15 3 1 5249.67 5064.87 121.72 o -13 3 1 60309.84 58604.08 1396.12 o -11 3 1 11396.60 10735.25 306.47 o -9 3 1 74.72 154.20 109.70 o -7 3 1 17561.93 17676.47 252.23 o -5 3 1 103515.79 101868.37 1200.52 o -3 3 1 52656.64 52463.29 594.51 o -1 3 1 313.49 376.86 118.82 o 1 3 1 1184.81 1284.84 97.36 o 3 3 1 80021.32 79825.27 802.68 o 5 3 1 147923.42 152359.81 1889.21 o 7 3 1 2443.39 2324.05 114.49 o 9 3 1 253.19 312.93 92.49 o 11 3 1 12421.49 12141.33 241.75 o 13 3 1 74795.19 75609.31 1065.14 o 15 3 1 2468.78 2320.70 113.95 o 17 3 1 14.22 55.66 120.26 o 19 3 1 1601.64 1692.42 126.36 o 21 3 1 16678.67 16984.10 395.17 o 23 3 1 326.39 268.85 150.59 o 25 3 1 363.70 240.81 162.53 o -24 4 1 7845.67 8075.84 302.06 o -22 4 1 118.90 111.36 162.79 o -20 4 1 14.10 47.86 132.29 o -18 4 1 1697.46 1699.37 130.35 o -16 4 1 21672.96 22139.07 666.48 o -14 4 1 4137.26 4208.19 122.14 o -12 4 1 1148.66 1098.48 109.44 o -10 4 1 35221.04 35182.01 483.83 o -8 4 1 45733.63 44145.80 674.01 o -6 4 1 30291.71 29711.92 211.25 o -4 4 1 25202.89 24580.99 268.74 o -2 4 1 126782.20 131266.81 1831.38 o 0 4 1 35623.55 33757.54 354.86 o 2 4 1 21537.55 20437.39 171.00 o 4 4 1 42345.39 42534.54 474.67 o 6 4 1 57296.30 58533.46 662.11 o 8 4 1 30986.14 30506.78 415.31 o 10 4 1 17965.20 18027.77 323.08 o 12 4 1 8140.41 8206.46 210.42 o 14 4 1 4525.51 4548.71 116.32 o 16 4 1 26745.51 27334.99 531.79 o 18 4 1 4397.76 4290.56 131.57 o 20 4 1 15.89 -22.90 173.47 o 22 4 1 1.02 -11.87 146.64 o 24 4 1 4960.73 4814.73 329.98 o -25 5 1 3386.88 2212.42 338.09 o -23 5 1 20.08 75.72 169.96 o -21 5 1 257.06 245.05 147.19 o -19 5 1 172.13 186.72 145.63 o -17 5 1 26653.89 26356.63 453.69 o -15 5 1 356.76 306.78 125.61 o -13 5 1 5970.97 5914.82 185.62 o -11 5 1 1613.53 1830.63 123.78 o -9 5 1 78794.59 79868.63 1132.90 o -7 5 1 4052.68 3988.93 110.23 o -5 5 1 3487.12 3442.38 109.92 o -3 5 1 1555.69 1633.75 88.38 o -1 5 1 79800.06 80857.93 843.83 o 1 5 1 26583.26 25483.64 202.33 o 3 5 1 313.95 528.56 92.01 o 5 5 1 9467.47 9291.46 118.79 o 7 5 1 5484.51 5413.31 124.16 o 9 5 1 52824.46 53041.89 767.01 o 11 5 1 424.76 462.08 101.81 o 13 5 1 5358.82 5269.81 125.51 o 15 5 1 322.45 392.79 105.51 o 17 5 1 21010.63 20731.58 321.82 o 19 5 1 220.36 275.85 155.38 o 21 5 1 580.07 661.00 151.41 o 23 5 1 0.56 -1.29 175.22 o 25 5 1 2788.06 2333.66 345.65 o -24 6 1 2.76 1.06 416.88 o -22 6 1 255.30 142.21 170.22 o -20 6 1 12083.77 11644.66 345.83 o -18 6 1 7.93 50.35 124.43 o -16 6 1 1258.13 1551.47 113.15 o -14 6 1 1691.52 1647.66 136.83 o -12 6 1 12184.24 12237.16 167.06 o -10 6 1 5630.04 5796.60 102.47 o -8 6 1 20165.42 20870.68 245.32 o -6 6 1 24424.03 24392.17 168.85 o -4 6 1 11650.19 11308.81 122.43 o -2 6 1 23632.68 23572.32 312.64 o 0 6 1 57000.29 58465.33 504.24 o 2 6 1 56600.36 58164.80 593.83 o 4 6 1 34595.53 35002.33 362.70 o 6 6 1 35191.43 36081.28 355.96 o 8 6 1 33166.82 34223.74 270.40 o 10 6 1 9280.32 9745.29 148.15 o 12 6 1 27848.29 28457.21 660.19 o 14 6 1 7228.29 7266.51 135.04 o 16 6 1 3798.18 4174.24 139.26 o 18 6 1 10.80 52.02 129.95 o 20 6 1 9865.31 9836.33 343.17 o 22 6 1 113.43 119.98 154.06 o -21 7 1 2097.72 1509.01 173.10 o -19 7 1 1307.76 1393.98 141.78 o -17 7 1 3834.76 3928.02 128.08 o -15 7 1 263.85 243.49 116.01 o -13 7 1 13889.99 13796.93 337.46 o -11 7 1 1610.81 1730.92 105.57 o -9 7 1 8239.84 8173.46 115.06 o -7 7 1 362.96 419.68 110.63 o -5 7 1 24067.85 24524.58 236.90 o -3 7 1 189.98 436.04 112.64 o -1 7 1 854.49 838.19 107.66 o 1 7 1 1643.16 1606.93 113.25 o 3 7 1 869.00 894.96 102.81 o 5 7 1 8410.30 8537.00 130.91 o 7 7 1 394.33 523.45 118.44 o 9 7 1 4729.60 4693.85 128.81 o 11 7 1 3617.17 3969.95 119.36 o 13 7 1 14776.36 14603.45 215.88 o 15 7 1 366.74 452.54 116.84 o 17 7 1 1787.61 1784.38 126.47 o 19 7 1 1362.35 1375.55 150.87 o 21 7 1 3300.02 2496.51 162.81 o -20 8 1 682.47 689.83 192.06 o -18 8 1 28.44 23.14 163.82 o -16 8 1 6268.99 6029.99 143.31 o -14 8 1 0.71 212.69 153.93 o -12 8 1 5681.84 6386.25 142.23 o -10 8 1 4418.07 4542.24 120.75 o -8 8 1 3255.75 3200.51 118.20 o -6 8 1 4770.48 5135.46 122.92 o -4 8 1 28339.25 29873.56 220.16 o -2 8 1 12945.98 13669.10 152.51 o 0 8 1 3045.80 3178.87 116.61 o 2 8 1 10568.04 10758.25 129.88 o 4 8 1 49535.00 52479.56 671.42 o 6 8 1 4521.30 4940.59 124.26 o 8 8 1 6725.18 6610.10 132.77 o 10 8 1 4158.17 4349.58 132.87 o 12 8 1 13194.59 13973.86 252.15 o 14 8 1 1.09 49.82 149.37 o 16 8 1 5334.32 4931.90 144.04 o 18 8 1 307.43 309.83 158.97 o 20 8 1 475.98 229.77 163.28 o -17 9 1 222.63 177.57 169.17 o -15 9 1 5757.86 5773.59 183.01 o -13 9 1 2182.56 2188.86 160.60 o -11 9 1 1313.30 1370.79 139.80 o -9 9 1 958.66 969.71 124.78 o -7 9 1 7128.98 7291.15 135.32 o -5 9 1 949.30 906.04 127.35 o -3 9 1 743.43 689.40 114.71 o -1 9 1 192.10 199.85 125.18 o 1 9 1 211.80 329.74 138.18 o 3 9 1 65.20 118.57 96.99 o 5 9 1 1509.47 1725.96 121.61 o 7 9 1 4452.23 4808.99 139.66 o 9 9 1 1548.94 1515.39 131.01 o 11 9 1 459.35 497.06 131.41 o 13 9 1 1636.53 1542.01 126.90 o 15 9 1 5085.24 5275.86 179.99 o 17 9 1 1319.40 1036.00 169.66 o -14 10 1 492.07 459.03 142.32 o -12 10 1 765.01 462.32 149.74 o -10 10 1 319.73 169.02 133.33 o -8 10 1 10020.40 10314.18 216.14 o -6 10 1 1770.85 1815.06 136.30 o -4 10 1 24.30 110.73 120.25 o -2 10 1 1372.58 1588.55 127.58 o 0 10 1 20844.40 21915.53 364.82 o 2 10 1 1122.80 1136.41 143.31 o 4 10 1 0.98 -6.39 128.36 o 6 10 1 1099.66 1075.62 142.23 o 8 10 1 13341.36 14255.46 270.11 o 10 10 1 17.17 78.16 158.71 o 12 10 1 358.46 200.20 147.61 o 14 10 1 0.93 83.16 153.76 o -11 11 1 5647.64 4901.03 363.34 o -9 11 1 699.47 485.74 182.60 o -7 11 1 193.64 249.23 145.80 o -5 11 1 342.28 315.90 150.71 o -3 11 1 5072.45 5180.05 165.91 o -1 11 1 23.98 82.18 127.51 o 1 11 1 2.21 6.49 158.42 o 3 11 1 4296.04 4244.06 162.96 o 5 11 1 1448.44 1345.34 179.96 o 7 11 1 361.28 196.51 175.56 o 9 11 1 746.60 519.84 156.35 o -26 0 2 8297.44 8906.76 770.83 o -24 0 2 350.36 391.26 205.91 o -22 0 2 1167.57 1368.51 160.84 o -20 0 2 11105.13 11652.62 441.29 o -18 0 2 28218.63 29876.07 1127.10 o -16 0 2 30774.15 31400.17 739.77 o -14 0 2 2072.15 2386.53 142.19 o -12 0 2 7699.34 7693.66 168.29 o -10 0 2 1137.62 1427.40 135.17 o -8 0 2 257726.80 244228.75 3491.77 o -6 0 2 45277.88 43492.59 402.90 o -4 0 2 34685.42 33067.31 850.27 o -2 0 2 43282.72 43020.81 561.11 o 0 0 2 323961.13 389377.19 8755.52 o 2 0 2 64669.20 70492.70 1172.12 o 4 0 2 49900.04 50253.36 457.49 o 6 0 2 74839.42 74393.41 966.35 o 8 0 2 400669.63 393966.56 8106.25 o 10 0 2 387.31 276.53 173.55 o 12 0 2 6912.68 7318.58 287.59 o 14 0 2 892.90 819.55 146.59 o 16 0 2 49070.88 50759.98 2756.71 o 18 0 2 4798.48 5441.42 224.19 o 20 0 2 12916.59 13798.88 857.68 o 22 0 2 303.26 360.87 192.92 o 24 0 2 567.65 562.84 209.78 o 26 0 2 3977.94 3721.17 258.79 o -27 1 2 283.42 104.19 164.69 o -25 1 2 210.19 211.67 150.96 o -23 1 2 1442.24 1438.87 140.54 o -21 1 2 1154.12 1125.49 113.01 o -19 1 2 18368.78 18771.91 358.25 o -17 1 2 22292.42 22434.38 423.50 o -15 1 2 26605.50 26683.63 521.36 o -13 1 2 6996.25 6789.87 149.41 o -11 1 2 97492.11 94868.71 1841.04 o -9 1 2 46790.07 45788.00 1119.68 o -7 1 2 56905.25 53843.71 1196.84 o -5 1 2 6157.22 5703.81 139.84 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