#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016541.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_2016541_Fobs loop_ _publ_author_name 'Britton, Doyle' 'Noland, Wayland E.' 'Clark, Christopher M.' _publ_section_title ; 5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder ; _journal_coeditor_code GD3185 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o187 _journal_page_last o190 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.390 _cell_angle_gamma 90.000 _cell_length_a 14.3920 _cell_length_b 7.6400 _cell_length_c 15.2840 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file gd3185IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 620.43 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 50.39 73.62 3.76 o 2 0 0 31221.15 31631.59 974.36 o 3 0 0 114.90 156.63 8.16 o 4 0 0 103404.70 95409.99 1379.16 o 5 0 0 430.24 417.72 14.02 o 6 0 0 52264.94 50968.28 879.62 o 7 0 0 246.13 233.08 14.00 o 8 0 0 16188.25 16204.95 246.90 o 9 0 0 1447.08 1390.26 45.19 o 10 0 0 13238.53 13052.13 241.99 o 11 0 0 1237.57 1247.27 47.19 o 12 0 0 3893.01 3868.92 96.15 o 13 0 0 792.76 811.73 44.86 o 14 0 0 1592.81 1503.89 82.39 o 15 0 0 570.88 633.91 48.98 o 16 0 0 47.98 12.82 40.73 o 1 1 0 230.59 296.72 9.87 o 2 1 0 363.31 343.54 7.95 o 3 1 0 1.73 56.47 4.33 o 4 1 0 24652.29 23248.44 281.62 o 5 1 0 1396.28 1436.52 21.04 o 6 1 0 9682.98 9122.37 100.53 o 7 1 0 675.18 684.31 19.07 o 8 1 0 7681.97 6999.25 84.43 o 9 1 0 706.86 714.77 23.13 o 10 1 0 14625.01 14257.48 184.87 o 11 1 0 750.96 737.19 27.37 o 12 1 0 7283.66 7212.37 116.70 o 13 1 0 209.72 212.49 25.97 o 14 1 0 1655.83 1745.98 45.87 o 15 1 0 10.39 10.86 40.16 o 16 1 0 2478.19 2702.95 95.87 o 0 2 0 67360.64 64071.12 1002.75 o 1 2 0 5494.13 5644.61 66.70 o 2 2 0 66280.23 63133.31 1031.71 o 3 2 0 8806.61 9076.99 105.50 o 4 2 0 27055.31 27061.09 280.28 o 5 2 0 6216.13 6394.46 72.44 o 6 2 0 38318.56 39167.32 403.84 o 7 2 0 1443.55 1413.97 23.92 o 8 2 0 19754.53 19571.75 209.55 o 9 2 0 3863.37 3835.42 61.40 o 10 2 0 4519.21 4470.47 86.79 o 11 2 0 641.67 626.17 29.58 o 12 2 0 2378.81 2344.37 62.87 o 13 2 0 1024.41 978.67 45.46 o 14 2 0 729.02 671.00 41.51 o 15 2 0 622.85 611.90 45.04 o 16 2 0 191.15 143.51 39.25 o 1 3 0 511.59 477.13 11.23 o 2 3 0 2077.79 2377.44 31.32 o 3 3 0 883.47 775.40 14.65 o 4 3 0 40.66 45.53 7.69 o 5 3 0 11.97 2.62 8.21 o 6 3 0 1156.96 1059.64 20.43 o 7 3 0 1814.41 1718.61 28.31 o 8 3 0 654.94 612.95 26.97 o 9 3 0 643.73 608.96 21.79 o 10 3 0 1161.92 1085.81 40.77 o 11 3 0 1242.38 1257.93 45.90 o 12 3 0 2361.91 2499.48 68.49 o 13 3 0 357.89 397.27 36.21 o 14 3 0 384.39 443.53 40.02 o 15 3 0 409.48 506.38 45.84 o 0 4 0 6602.23 6715.19 109.71 o 1 4 0 32736.70 34682.68 359.75 o 2 4 0 2446.66 2565.05 35.29 o 3 4 0 17333.38 16625.29 191.65 o 4 4 0 4650.13 4729.19 63.40 o 5 4 0 19351.77 19599.97 225.25 o 6 4 0 3400.37 3561.09 52.50 o 7 4 0 8180.00 8279.78 116.51 o 8 4 0 3020.27 3146.68 56.53 o 9 4 0 6918.65 6787.65 149.76 o 10 4 0 1886.81 1790.49 54.01 o 11 4 0 3187.38 3129.44 77.06 o 12 4 0 306.32 269.24 33.15 o 13 4 0 353.10 375.85 37.74 o 14 4 0 645.08 612.72 63.22 o 15 4 0 251.18 204.41 40.23 o 1 5 0 68.44 88.37 14.12 o 2 5 0 12.69 19.04 13.35 o 3 5 0 1788.38 1643.65 31.15 o 4 5 0 159.13 166.47 17.06 o 5 5 0 1151.04 1036.75 30.09 o 6 5 0 170.19 161.11 18.35 o 7 5 0 4482.92 4252.92 92.83 o 8 5 0 139.30 126.59 19.71 o 9 5 0 5158.17 4950.51 97.60 o 10 5 0 100.84 144.74 28.45 o 11 5 0 4576.57 4395.33 99.52 o 12 5 0 191.40 245.03 36.09 o 13 5 0 1442.93 1696.74 66.02 o 14 5 0 20.37 60.24 62.29 o 0 6 0 0.31 -13.05 24.39 o 1 6 0 27322.21 27880.07 348.53 o 2 6 0 5.65 42.81 35.45 o 3 6 0 15244.84 15324.72 202.15 o 4 6 0 78.47 72.10 16.52 o 5 6 0 16375.62 16291.08 215.90 o 6 6 0 4.90 -5.68 20.34 o 7 6 0 5432.55 5344.55 98.94 o 8 6 0 313.20 364.77 26.12 o 9 6 0 5971.18 5846.93 106.50 o 10 6 0 177.72 292.35 35.59 o 11 6 0 791.99 803.40 46.60 o 12 6 0 318.40 391.69 42.90 o 13 6 0 573.09 590.89 48.19 o 1 7 0 1873.11 1777.30 55.96 o 2 7 0 8.06 27.97 23.05 o 3 7 0 897.36 859.80 32.08 o 4 7 0 94.17 73.48 20.91 o 5 7 0 1811.73 1649.84 43.91 o 6 7 0 203.83 195.58 26.24 o 7 7 0 1740.39 1587.92 45.98 o 8 7 0 75.66 53.86 30.71 o 9 7 0 1173.93 1188.70 46.50 o 10 7 0 146.77 195.48 37.63 o 11 7 0 1636.42 1607.29 96.80 o 0 8 0 539.43 436.88 51.42 o 1 8 0 4990.34 4656.68 105.92 o 2 8 0 133.73 213.02 66.49 o 3 8 0 5252.68 4990.00 112.13 o 4 8 0 457.62 495.96 39.23 o 5 8 0 2423.99 2382.72 73.47 o 6 8 0 73.31 137.77 29.41 o 7 8 0 2352.10 2206.98 75.62 o 8 8 0 132.95 145.47 34.16 o 9 8 0 1181.53 1102.30 49.70 o 1 9 0 51.09 82.31 41.58 o 2 9 0 12.26 15.17 33.59 o 3 9 0 85.69 131.98 34.37 o 4 9 0 2.87 34.59 45.49 o 5 9 0 15.23 27.38 42.10 o 6 9 0 103.69 157.23 43.39 o 7 9 0 147.87 190.83 220.64 o -17 1 1 175.76 218.40 103.94 o -16 1 1 168.97 245.52 39.39 o -15 1 1 19.34 72.62 35.34 o -14 1 1 246.56 291.90 26.93 o -13 1 1 1056.73 1066.58 35.23 o -12 1 1 110.00 132.14 20.18 o -11 1 1 120.18 116.23 17.44 o -10 1 1 198.30 207.30 18.27 o -9 1 1 9.18 8.04 13.51 o -8 1 1 8.37 10.18 7.63 o -7 1 1 899.55 1072.87 18.77 o -6 1 1 131.73 152.72 7.73 o -5 1 1 650.43 731.65 12.91 o -4 1 1 123.82 158.25 6.17 o -3 1 1 132.70 157.32 6.16 o -2 1 1 5558.03 5712.59 61.25 o -1 1 1 686.37 703.25 9.76 o 0 1 1 878.41 880.49 12.89 o 1 1 1 4576.36 4680.09 51.95 o 2 1 1 7562.72 7906.55 84.24 o 3 1 1 22824.78 23449.01 242.04 o 4 1 1 5897.25 5905.23 61.98 o 5 1 1 4225.39 4126.74 49.14 o 6 1 1 2466.13 2394.86 32.92 o 7 1 1 9134.65 9329.40 104.58 o 8 1 1 2221.16 2232.97 33.76 o 9 1 1 227.31 196.68 17.35 o 10 1 1 984.83 999.71 29.05 o 11 1 1 749.30 706.99 27.48 o 12 1 1 602.50 574.80 27.31 o 13 1 1 52.07 56.47 22.15 o 14 1 1 0.72 35.91 35.02 o 15 1 1 192.30 243.70 38.22 o 16 1 1 76.16 177.88 60.37 o -16 2 1 96.38 133.97 45.54 o -15 2 1 1074.52 903.43 46.65 o -14 2 1 1088.58 1077.14 50.61 o -13 2 1 2043.29 1960.70 77.70 o -12 2 1 652.53 676.82 31.27 o -11 2 1 1187.89 966.34 43.81 o -10 2 1 3171.20 3174.68 55.35 o -9 2 1 9358.38 9269.16 124.60 o -8 2 1 9699.09 9703.33 116.34 o -7 2 1 4483.66 4256.21 52.91 o -6 2 1 11143.05 11376.74 123.96 o -5 2 1 16317.45 16112.54 170.27 o -4 2 1 10056.52 10369.43 111.22 o -3 2 1 19645.03 19798.80 205.70 o -2 2 1 12411.79 12758.60 134.45 o -1 2 1 13838.30 13290.32 154.47 o 0 2 1 7304.45 7319.78 90.60 o 1 2 1 7836.31 8114.06 93.84 o 2 2 1 2730.43 2845.72 37.28 o 3 2 1 3323.94 3558.10 41.99 o 4 2 1 61.42 70.26 6.32 o 5 2 1 1071.64 1299.70 19.81 o 6 2 1 354.52 412.38 18.45 o 7 2 1 223.21 232.99 11.93 o 8 2 1 450.65 395.50 15.02 o 9 2 1 19.94 22.13 14.24 o 10 2 1 544.13 539.64 25.89 o 11 2 1 1318.17 1253.85 37.83 o 12 2 1 417.17 385.77 32.49 o 13 2 1 603.16 698.25 47.21 o 14 2 1 1353.44 1425.06 55.38 o 15 2 1 437.24 475.14 58.69 o -16 3 1 475.16 509.99 45.69 o -15 3 1 490.17 549.31 43.97 o -14 3 1 387.33 439.06 40.20 o -13 3 1 344.81 349.94 36.49 o -12 3 1 2528.70 2512.18 67.62 o -11 3 1 264.18 297.23 28.15 o -10 3 1 389.72 404.06 24.55 o -9 3 1 0.06 12.75 13.54 o -8 3 1 5.34 11.47 10.68 o -7 3 1 153.47 168.85 18.28 o -6 3 1 0.40 9.72 8.11 o -5 3 1 3468.57 3645.05 49.83 o -4 3 1 8811.01 9416.00 103.77 o -3 3 1 7546.16 7928.69 87.95 o -2 3 1 2767.96 2604.04 33.67 o -1 3 1 9081.86 9072.13 98.92 o 0 3 1 6674.57 6569.34 73.51 o 1 3 1 19393.80 19166.28 309.01 o 2 3 1 16438.22 17212.12 195.10 o 3 3 1 20393.19 20774.59 233.87 o 4 3 1 17045.67 17619.78 200.55 o 5 3 1 11645.44 11259.76 123.45 o 6 3 1 5866.94 5674.79 68.04 o 7 3 1 11397.92 11159.21 134.15 o 8 3 1 3753.28 3789.36 62.23 o 9 3 1 4537.09 4482.28 91.35 o 10 3 1 3288.92 3132.38 102.47 o 11 3 1 2820.43 2728.91 69.78 o 12 3 1 1266.01 1287.78 61.37 o 13 3 1 1001.91 878.78 44.02 o 14 3 1 277.07 305.51 39.16 o 15 3 1 197.55 192.39 38.49 o -15 4 1 379.54 331.98 42.48 o -14 4 1 807.08 832.19 54.54 o -13 4 1 699.77 602.33 40.80 o -12 4 1 605.48 607.79 36.94 o -11 4 1 2355.75 2201.99 62.06 o -10 4 1 1216.14 1218.72 44.44 o -9 4 1 6541.99 6250.37 104.15 o -8 4 1 6244.55 6285.05 93.52 o -7 4 1 6683.76 6562.98 85.77 o -6 4 1 7799.08 7648.10 96.79 o -5 4 1 11409.89 11151.01 133.52 o -4 4 1 4881.08 4889.21 60.14 o -3 4 1 5996.99 5903.52 69.94 o -2 4 1 5620.38 5654.51 67.09 o -1 4 1 7785.63 7933.11 89.93 o 0 4 1 8509.67 8381.77 94.32 o 1 4 1 5362.54 5493.03 65.10 o 2 4 1 266.10 290.95 12.87 o 3 4 1 1360.30 1429.12 26.35 o 4 4 1 1215.14 1223.74 24.63 o 5 4 1 125.22 152.34 17.55 o 6 4 1 0.09 5.59 14.91 o 7 4 1 10.47 23.69 13.97 o 8 4 1 514.67 436.26 22.81 o 9 4 1 119.04 155.46 21.30 o 10 4 1 55.72 71.12 23.62 o 11 4 1 56.04 104.04 35.82 o 12 4 1 1122.33 1076.34 47.42 o 13 4 1 311.19 356.73 55.29 o 14 4 1 661.93 688.42 91.14 o -14 5 1 213.43 280.91 50.54 o -13 5 1 0.13 13.37 31.75 o -12 5 1 7.89 25.62 28.56 o -11 5 1 18.13 17.30 26.26 o -10 5 1 625.13 514.70 35.05 o -9 5 1 3.94 3.92 22.04 o -8 5 1 21.02 8.89 16.83 o -7 5 1 187.75 216.73 20.64 o -6 5 1 187.95 185.31 18.75 o -5 5 1 801.49 895.53 27.63 o -4 5 1 7.24 -0.42 13.60 o -3 5 1 2221.82 2385.38 39.81 o -2 5 1 2457.05 2494.55 38.55 o -1 5 1 3579.14 3702.82 64.58 o 0 5 1 101.67 122.13 11.73 o 1 5 1 3293.16 3366.60 49.94 o 2 5 1 2957.69 2851.91 50.36 o 3 5 1 3427.67 3534.66 63.29 o 4 5 1 2562.76 2504.42 48.01 o 5 5 1 2676.28 2661.54 50.94 o 6 5 1 327.88 369.45 25.29 o 7 5 1 1832.32 1793.71 42.35 o 8 5 1 974.77 999.85 42.20 o 9 5 1 1239.35 1185.95 39.96 o 10 5 1 881.81 987.21 45.17 o 11 5 1 1244.12 1154.39 49.28 o 12 5 1 24.94 35.21 36.71 o 13 5 1 283.12 202.66 68.12 o -13 6 1 103.56 152.27 38.01 o -12 6 1 170.04 160.94 42.38 o -11 6 1 90.39 80.11 36.09 o -10 6 1 15.92 29.14 28.93 o -9 6 1 37.74 79.41 27.88 o -8 6 1 5.62 35.94 20.14 o -7 6 1 391.06 356.62 24.65 o -6 6 1 0.41 23.24 17.76 o -5 6 1 89.00 72.17 23.65 o -4 6 1 931.01 932.61 29.68 o -3 6 1 189.91 226.23 19.76 o -2 6 1 27.19 9.80 13.94 o -1 6 1 450.63 493.36 25.71 o 0 6 1 187.97 193.03 18.19 o 1 6 1 91.91 142.69 18.23 o 2 6 1 661.24 601.48 25.67 o 3 6 1 222.20 243.14 20.49 o 4 6 1 311.06 271.42 22.53 o 5 6 1 120.62 154.88 20.69 o 6 6 1 15.91 30.12 24.44 o 7 6 1 114.20 94.64 25.69 o 8 6 1 558.61 545.16 36.00 o 9 6 1 4.38 39.05 26.01 o 10 6 1 29.70 36.01 34.32 o 11 6 1 13.40 52.22 48.23 o 12 6 1 2.54 22.07 35.07 o -12 7 1 0.10 -7.03 56.84 o -11 7 1 112.44 153.19 38.33 o -10 7 1 22.28 113.68 39.17 o -9 7 1 121.72 180.94 29.83 o -8 7 1 42.67 29.48 26.83 o -7 7 1 69.39 57.34 27.17 o -6 7 1 352.02 379.54 28.72 o -5 7 1 0.38 43.29 22.40 o -4 7 1 78.46 62.14 22.72 o -3 7 1 12.75 66.40 25.86 o -2 7 1 1597.17 1695.34 54.31 o -1 7 1 20.48 41.21 23.69 o 0 7 1 29.34 59.10 24.73 o 1 7 1 310.96 301.96 25.63 o 2 7 1 2360.37 2356.58 58.96 o 3 7 1 23.43 64.46 21.48 o 4 7 1 385.87 431.73 31.72 o 5 7 1 161.00 213.88 25.88 o 6 7 1 609.49 666.05 33.93 o 7 7 1 82.12 83.66 26.15 o 8 7 1 815.08 893.23 41.52 o 9 7 1 10.16 25.44 29.47 o 10 7 1 32.61 15.28 42.33 o 11 7 1 7.93 184.30 63.73 o -10 8 1 626.25 630.70 72.10 o -9 8 1 236.57 272.78 41.72 o -8 8 1 864.09 879.05 43.42 o -7 8 1 505.05 483.04 43.45 o -6 8 1 587.77 526.74 42.24 o -5 8 1 362.10 358.17 39.05 o -4 8 1 1174.98 1217.85 61.17 o -3 8 1 764.04 761.00 49.27 o -2 8 1 997.42 1088.95 49.02 o -1 8 1 196.15 162.19 45.54 o 0 8 1 1195.98 1165.42 49.54 o 1 8 1 173.28 222.67 32.45 o 2 8 1 383.89 381.27 35.21 o 3 8 1 51.02 90.81 31.36 o 4 8 1 462.92 538.56 40.72 o 5 8 1 45.88 53.73 29.59 o 6 8 1 0.15 26.04 27.48 o 7 8 1 26.39 62.92 29.87 o 8 8 1 63.29 98.92 42.44 o 9 8 1 130.15 160.18 42.43 o -7 9 1 30.39 3.65 100.28 o -6 9 1 79.28 165.41 39.21 o -5 9 1 26.37 82.28 42.89 o -4 9 1 349.37 297.32 40.32 o -3 9 1 102.36 128.80 38.95 o -2 9 1 652.85 727.59 74.97 o -1 9 1 50.88 51.31 42.90 o 0 9 1 1124.97 1258.24 56.09 o 1 9 1 419.98 358.28 52.45 o 2 9 1 1143.51 1105.31 54.78 o 3 9 1 769.60 767.34 73.50 o 4 9 1 1063.50 1169.95 55.36 o 5 9 1 167.56 111.78 38.33 o 6 9 1 1077.47 1078.07 59.03 o -17 0 2 111.28 106.11 43.56 o -16 0 2 2557.15 2890.95 190.34 o -15 0 2 223.77 183.24 34.27 o -14 0 2 6157.87 6403.06 143.84 o -13 0 2 983.91 1018.74 60.36 o -12 0 2 6415.58 6615.14 140.76 o -11 0 2 1115.65 1105.22 42.51 o -10 0 2 12409.49 11792.94 360.27 o -9 0 2 2276.68 2208.32 57.43 o -8 0 2 18808.46 18435.17 322.07 o -7 0 2 1495.84 1466.61 39.62 o -6 0 2 7735.43 6496.45 141.93 o -5 0 2 2220.69 2315.38 57.78 o -4 0 2 2727.70 3301.03 63.18 o -3 0 2 376.20 467.73 13.64 o -2 0 2 1569.19 1843.04 55.57 o -1 0 2 11.48 89.56 6.93 o 0 0 2 1681.83 2142.53 47.22 o 1 0 2 428.50 436.96 14.16 o 2 0 2 1870.49 1686.28 56.49 o 3 0 2 1546.21 1608.79 30.85 o 4 0 2 2232.13 1990.63 38.49 o 5 0 2 350.44 349.77 30.30 o 6 0 2 36784.02 34009.37 696.92 o 7 0 2 1407.50 1366.89 34.33 o 8 0 2 18683.30 18083.69 320.29 o 9 0 2 877.87 893.40 46.97 o 10 0 2 12613.33 12369.35 232.62 o 11 0 2 333.23 397.63 48.57 o 12 0 2 8456.65 8486.90 175.27 o 13 0 2 312.46 340.17 40.38 o 14 0 2 3376.49 3502.30 129.54 o 15 0 2 22.26 25.58 53.78 o -17 1 2 377.32 494.01 51.60 o -16 1 2 381.81 333.48 34.73 o -15 1 2 768.63 845.03 33.62 o -14 1 2 1640.55 1556.72 43.00 o -13 1 2 497.27 531.19 34.41 o -12 1 2 7584.58 7295.93 107.29 o -11 1 2 1451.10 1515.45 36.34 o -10 1 2 16485.74 15645.83 200.24 o -9 1 2 566.17 539.14 19.41 o -8 1 2 28893.49 28075.56 421.06 o -7 1 2 2499.48 2449.20 35.91 o -6 1 2 58882.82 56288.37 575.23 o -5 1 2 318.41 315.25 8.39 o -4 1 2 93205.60 87390.31 1386.88 o -3 1 2 466.50 533.76 14.06 o -2 1 2 154505.22 144902.27 1468.62 o -1 1 2 6.71 94.26 5.12 o 0 1 2 33692.63 34236.90 424.58 o 1 1 2 233.30 273.11 8.29 o 2 1 2 189985.89 194834.44 3256.55 o 3 1 2 1179.67 1157.42 23.04 o 4 1 2 46280.98 47166.41 483.25 o 5 1 2 985.00 975.46 17.86 o 6 1 2 26533.04 26881.83 281.12 o 7 1 2 2738.56 2780.41 41.96 o 8 1 2 13571.71 13488.24 148.91 o 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