#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216404.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_2216404_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' _publ_section_title ; 2-Iodobenzaldehyde ; _journal_coeditor_code CV2365 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4879 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.1213 _cell_length_b 11.4948 _cell_length_c 14.8310 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7672 _[local]_cod_data_source_file cv2365Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' oIod-Benzaldehyd' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 13251.22 12974.58 96.17 o 4 0 0 429.76 452.96 30.34 o 1 1 0 2937.36 2995.78 38.73 o 2 1 0 5352.38 5367.40 31.39 o 3 1 0 674.50 658.38 21.50 o 4 1 0 2999.92 3044.49 63.78 o 5 1 0 53.62 38.68 51.70 o 1 2 0 4895.78 5098.32 38.69 o 2 2 0 2505.29 2507.77 41.98 o 3 2 0 3227.00 3187.59 58.55 o 4 2 0 127.33 124.97 29.10 o 5 2 0 1173.78 1133.23 119.88 o 1 3 0 19992.69 19307.37 315.31 o 2 3 0 2739.46 2946.46 81.87 o 3 3 0 3823.80 3874.95 73.31 o 4 3 0 79.37 100.11 35.71 o 5 3 0 3.06 -6.64 93.46 o 0 4 0 19522.71 18826.78 287.04 o 1 4 0 1680.02 1665.27 50.98 o 2 4 0 6967.68 7466.95 408.72 o 3 4 0 4390.42 4278.97 55.92 o 4 4 0 327.50 333.17 41.41 o 5 4 0 785.35 748.02 57.26 o 1 5 0 1743.11 1704.54 37.14 o 2 5 0 793.82 707.06 33.94 o 3 5 0 657.30 584.88 34.84 o 4 5 0 3281.70 3325.43 255.07 o 5 5 0 5.14 -16.74 144.18 o 0 6 0 10446.58 9864.96 192.05 o 1 6 0 21.46 26.68 9.30 o 2 6 0 4469.57 4339.17 64.54 o 3 6 0 576.89 609.98 53.02 o 4 6 0 404.93 372.16 42.49 o 1 7 0 7807.75 7281.26 226.00 o 2 7 0 838.70 786.47 40.17 o 3 7 0 1693.41 1673.30 44.20 o 4 7 0 484.41 588.39 60.15 o 0 8 0 1075.08 1153.74 69.36 o 1 8 0 1158.25 1130.13 47.77 o 2 8 0 4.64 42.23 18.63 o 3 8 0 1859.76 1831.81 47.79 o 4 8 0 49.96 42.55 49.56 o 1 9 0 4874.85 5019.85 139.56 o 2 9 0 205.37 178.78 29.49 o 3 9 0 1450.74 1368.39 45.46 o 4 9 0 138.92 175.05 41.80 o 0 10 0 4810.44 4687.50 89.05 o 1 10 0 236.15 231.66 23.00 o 2 10 0 1108.06 1148.14 40.91 o 3 10 0 423.65 415.96 52.85 o 1 11 0 63.68 81.46 20.69 o 2 11 0 909.20 931.39 33.90 o 3 11 0 46.57 63.95 35.82 o 0 12 0 2124.20 2350.65 80.99 o 1 12 0 39.71 11.29 17.62 o 2 12 0 1145.15 1108.63 44.07 o 3 12 0 148.04 136.60 53.35 o 1 13 0 1865.71 1858.92 42.15 o 2 13 0 37.49 17.73 25.01 o 0 14 0 0.65 -16.83 16.83 o 1 14 0 157.50 100.38 31.03 o 1 0 1 552.55 560.87 13.26 o 2 0 1 1479.16 1403.82 25.12 o 3 0 1 4767.65 4621.06 43.87 o 4 0 1 296.91 319.21 23.04 o 5 0 1 1569.73 1583.52 84.62 o -5 1 1 112.36 87.11 41.90 o -4 1 1 840.41 862.13 26.05 o -3 1 1 2581.93 2599.34 35.63 o -2 1 1 2473.27 2426.37 34.09 o -1 1 1 24566.80 23919.70 295.61 o 1 1 1 25687.56 25476.59 211.17 o 2 1 1 2408.38 2364.79 43.03 o 3 1 1 2681.16 2685.15 30.14 o 4 1 1 839.95 832.37 34.35 o 5 1 1 107.95 118.42 42.92 o -5 2 1 256.79 247.29 44.08 o -4 2 1 732.45 729.19 27.44 o -3 2 1 919.45 925.71 31.74 o -2 2 1 8422.05 8421.13 149.17 o -1 2 1 17601.75 18930.64 735.45 o 0 2 1 14056.41 14579.42 625.14 o 1 2 1 17349.21 17497.39 211.84 o 2 2 1 8285.24 8184.69 79.62 o 3 2 1 947.45 935.81 24.19 o 4 2 1 701.44 717.92 96.51 o 5 2 1 255.32 267.08 44.59 o -5 3 1 421.92 410.50 50.77 o -4 3 1 2352.09 2325.08 76.75 o -3 3 1 1359.80 1393.25 30.21 o -2 3 1 5397.80 5561.00 204.48 o -1 3 1 761.25 891.65 60.44 o 0 3 1 7.15 15.17 11.32 o 1 3 1 886.08 915.94 20.42 o 2 3 1 5668.56 5607.53 34.13 o 3 3 1 1385.05 1319.49 29.12 o 4 3 1 2359.54 2438.24 96.90 o 5 3 1 430.12 419.72 50.67 o -5 4 1 608.91 614.47 73.32 o -4 4 1 503.89 517.11 46.83 o -3 4 1 2180.16 2228.32 62.07 o -2 4 1 5574.66 5942.47 407.70 o -1 4 1 793.46 746.86 25.09 o 0 4 1 10099.11 10096.23 190.25 o 1 4 1 702.39 612.94 19.67 o 2 4 1 5610.71 5435.81 77.77 o 3 4 1 2262.44 2245.52 59.52 o 4 4 1 486.11 495.18 44.00 o 5 4 1 604.95 624.90 73.29 o -5 5 1 34.90 5.90 22.95 o -4 5 1 192.13 228.92 39.75 o -3 5 1 1628.09 1687.22 112.37 o -2 5 1 3157.80 3258.25 119.35 o -1 5 1 12671.07 12339.98 140.22 o 0 5 1 3191.63 3195.89 74.07 o 1 5 1 12976.29 12756.15 119.85 o 2 5 1 3164.71 3077.56 43.00 o 3 5 1 1735.60 1672.35 39.71 o 4 5 1 218.13 236.31 43.95 o 5 5 1 35.81 26.48 104.32 o -4 6 1 675.62 733.58 51.22 o -3 6 1 3022.67 2911.79 75.40 o -2 6 1 1334.77 1378.89 45.33 o -1 6 1 574.17 521.09 31.49 o 0 6 1 1695.37 1744.58 33.95 o 1 6 1 557.77 509.14 22.65 o 2 6 1 1307.90 1297.89 34.19 o 3 6 1 2874.90 2731.63 88.51 o 4 6 1 658.95 681.41 50.30 o -4 7 1 1136.91 1045.54 57.59 o -3 7 1 473.17 494.19 35.03 o -2 7 1 1724.37 1682.22 50.88 o -1 7 1 3708.25 3523.69 42.44 o 0 7 1 1164.56 1182.06 34.37 o 1 7 1 3526.00 3555.32 87.31 o 2 7 1 1743.78 1723.37 41.18 o 3 7 1 474.91 547.23 34.24 o 4 7 1 1229.80 1111.87 64.09 o -4 8 1 289.49 308.06 48.31 o -3 8 1 135.54 156.29 31.64 o -2 8 1 4447.09 4198.04 74.36 o -1 8 1 1204.90 1120.06 33.95 o 0 8 1 7138.15 7010.87 73.45 o 1 8 1 1183.97 1179.34 36.73 o 2 8 1 4461.68 4363.27 62.59 o 3 8 1 137.52 122.21 37.17 o 4 8 1 306.42 267.00 49.37 o -4 9 1 858.07 975.14 59.51 o -3 9 1 447.86 445.52 35.90 o -2 9 1 1546.76 1555.53 53.57 o -1 9 1 1157.06 1150.37 57.16 o 0 9 1 492.22 503.83 22.42 o 1 9 1 1109.15 1103.07 29.41 o 2 9 1 1546.09 1518.73 54.10 o 3 9 1 453.24 429.78 48.27 o 4 9 1 823.91 867.61 57.89 o -3 10 1 849.80 891.26 42.58 o -2 10 1 487.74 538.76 45.66 o -1 10 1 601.42 613.67 45.23 o 0 10 1 966.30 985.23 28.00 o 1 10 1 615.76 595.22 26.59 o 2 10 1 473.71 509.73 27.51 o 3 10 1 828.69 843.29 52.04 o -3 11 1 518.03 472.05 39.66 o -2 11 1 535.85 509.45 31.31 o -1 11 1 2837.45 2783.47 87.27 o 0 11 1 915.68 904.78 35.54 o 1 11 1 2917.30 2975.10 43.63 o 2 11 1 550.49 538.46 35.72 o 3 11 1 497.95 476.83 50.14 o -3 12 1 415.39 412.16 51.53 o -2 12 1 645.34 648.01 44.92 o -1 12 1 176.52 156.75 25.88 o 0 12 1 1301.73 1306.44 42.36 o 1 12 1 178.22 175.80 24.68 o 2 12 1 628.67 599.93 43.92 o 3 12 1 442.93 473.03 54.18 o -2 13 1 405.77 392.86 42.15 o -1 13 1 272.36 273.52 27.60 o 0 13 1 33.73 14.75 32.67 o 1 13 1 255.41 212.57 26.84 o 2 13 1 400.34 357.38 40.23 o -1 14 1 277.38 255.43 35.50 o 0 14 1 955.85 914.79 49.93 o 1 14 1 272.06 207.38 59.16 o 1 0 2 12085.26 12376.16 81.24 o 2 0 2 3835.04 3720.14 46.94 o 3 0 2 2984.89 2914.41 43.24 o 4 0 2 323.35 351.90 23.13 o 5 0 2 15.07 0.55 19.42 o -5 1 2 759.28 615.16 50.90 o -4 1 2 1094.02 1115.54 28.11 o -3 1 2 3204.50 3217.01 68.08 o -2 1 2 3491.23 3409.78 76.28 o -1 1 2 4990.61 5238.46 114.82 o 1 1 2 4877.41 4990.82 56.92 o 2 1 2 3306.28 3249.58 43.29 o 3 1 2 3286.75 3231.59 38.22 o 4 1 2 1091.76 1122.55 37.35 o 5 1 2 740.50 756.74 74.49 o -5 2 2 532.67 532.16 51.00 o -4 2 2 2066.59 2064.40 42.25 o -3 2 2 2138.67 2231.78 36.86 o -2 2 2 2059.64 2101.40 58.34 o -1 2 2 3488.12 3777.17 266.24 o 0 2 2 7079.61 7247.73 82.16 o 1 2 2 3521.63 3483.43 34.69 o 2 2 2 2086.84 1990.27 23.81 o 3 2 2 2152.82 2080.27 28.42 o 4 2 2 2107.28 2181.13 58.45 o 5 2 2 531.33 460.50 58.20 o -5 3 2 45.19 26.32 34.97 o -4 3 2 476.87 485.23 32.65 o -3 3 2 1455.70 1518.06 33.64 o -2 3 2 5825.86 6183.38 282.33 o -1 3 2 6239.07 6529.83 309.62 o 0 3 2 25957.17 23873.44 242.02 o 1 3 2 6181.34 6057.94 38.62 o 2 3 2 6136.27 5871.93 102.35 o 3 3 2 1424.56 1355.35 27.63 o 4 3 2 474.15 499.68 43.33 o 5 3 2 40.34 11.55 17.81 o -5 4 2 260.59 237.63 46.12 o 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2 4960.99 4862.93 146.49 o 1 7 2 2658.14 2666.04 31.17 o 2 7 2 2413.44 2430.28 72.98 o 3 7 2 1281.74 1277.99 54.35 o 4 7 2 571.21 524.70 48.07 o -4 8 2 1148.79 1186.17 57.65 o -3 8 2 932.32 925.39 48.00 o -2 8 2 1313.99 1243.43 51.33 o -1 8 2 480.42 505.29 37.18 o 0 8 2 8.91 0.67 10.27 o 1 8 2 463.44 451.97 21.12 o 2 8 2 1273.42 1253.48 39.09 o 3 8 2 929.11 851.33 47.95 o 4 8 2 1132.24 1142.12 59.99 o -4 9 2 197.15 177.16 47.46 o -3 9 2 411.48 431.60 44.28 o -2 9 2 1606.92 1511.54 60.82 o -1 9 2 1532.58 1524.53 51.01 o 0 9 2 4993.81 5060.59 88.11 o 1 9 2 1474.04 1445.07 33.27 o 2 9 2 1566.31 1625.07 54.17 o 3 9 2 415.38 385.17 48.33 o 4 9 2 189.85 152.99 56.10 o -3 10 2 736.78 751.46 41.84 o -2 10 2 1033.79 965.83 51.74 o -1 10 2 2708.99 2794.08 147.84 o 0 10 2 1533.27 1517.28 39.69 o 1 10 2 2717.80 2711.57 37.30 o 2 10 2 1081.92 1015.90 39.95 o 3 10 2 731.28 777.17 51.38 o -3 11 2 659.27 695.76 46.31 o -2 11 2 272.18 287.86 44.57 o -1 11 2 542.13 562.04 35.06 o 0 11 2 0.08 -0.99 6.58 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579.91 41.55 o -3 5 3 374.48 396.19 34.42 o -2 5 3 8096.44 8400.42 377.39 o -1 5 3 482.67 581.06 60.74 o 0 5 3 15510.71 14959.92 97.27 o 1 5 3 487.49 489.10 14.12 o 2 5 3 8160.74 7960.38 60.69 o 3 5 3 365.14 295.07 40.92 o 4 5 3 535.82 498.94 48.30 o -4 6 3 1797.45 1856.30 58.96 o -3 6 3 285.65 285.13 34.52 o -2 6 3 3960.43 3905.81 62.60 o -1 6 3 754.19 919.96 82.30 o 0 6 3 13.92 9.68 10.22 o 1 6 3 752.91 765.86 20.79 o 2 6 3 3951.64 3862.00 48.06 o 3 6 3 263.56 290.18 38.01 o 4 6 3 1805.44 1984.78 178.90 o -4 7 3 65.03 96.82 38.63 o -3 7 3 1525.06 1555.86 52.98 o -2 7 3 2199.82 2117.93 56.64 o -1 7 3 476.31 579.24 78.45 o 0 7 3 4159.34 4166.51 105.30 o 1 7 3 496.97 506.22 18.91 o 2 7 3 2157.64 2100.85 42.01 o 3 7 3 1506.65 1526.42 62.29 o 4 7 3 67.41 53.45 38.79 o -4 8 3 24.48 46.33 45.96 o -3 8 3 1130.85 1126.30 50.37 o -2 8 3 168.64 203.47 33.92 o -1 8 3 8386.15 8097.80 89.77 o 0 8 3 413.73 383.96 22.06 o 1 8 3 8327.59 8222.59 63.26 o 2 8 3 159.13 142.42 21.36 o 3 8 3 1150.54 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