#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215617.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_2215617_Fobs loop_ _publ_author_name 'Davis, Rohan A.' 'Carroll, Anthony R.' 'Quinn, Ronald J.' 'Healy, Peter C.' 'White, Alan R.' _publ_section_title ; 4-Iodo-1H-pyrrole-2-carbaldehyde ; _journal_coeditor_code NG2326 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4076 _journal_volume 63 _journal_year 2007 _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 92.729 _cell_angle_gamma 90.000 _cell_length_a 10.2454 _cell_length_b 4.7258 _cell_length_c 13.5309 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ng2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 876rq75 G0211' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.80 _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 2 0 0 59.94 97.23 3.49 o 3 0 0 273.81 352.46 4.63 o 4 0 0 18189.27 19332.18 395.66 o 5 0 0 9358.99 9306.61 69.32 o 6 0 0 5238.23 5200.44 85.17 o 7 0 0 612.05 597.21 8.65 o 8 0 0 218.04 197.07 11.43 o 9 0 0 1433.81 1366.81 33.70 o 10 0 0 1703.10 1648.05 18.08 o 11 0 0 216.35 232.54 8.50 o 12 0 0 2.05 9.43 3.19 o 13 0 0 9.28 13.03 3.44 o 1 1 0 1518.71 1598.32 25.34 o 2 1 0 22325.09 21345.22 323.21 o 3 1 0 6542.06 6415.61 41.29 o 4 1 0 657.72 591.93 7.21 o 5 1 0 6.47 5.92 1.49 o 6 1 0 966.30 1036.73 24.41 o 7 1 0 2110.99 2118.67 37.30 o 8 1 0 1474.99 1426.36 42.85 o 9 1 0 131.43 123.32 5.77 o 10 1 0 34.39 22.88 2.37 o 11 1 0 70.71 58.46 3.76 o 12 1 0 128.10 131.48 7.47 o 13 1 0 42.76 47.95 3.26 o 0 2 0 1303.34 1309.54 34.78 o 1 2 0 137.26 100.59 2.28 o 2 2 0 57.36 61.98 2.44 o 3 2 0 42.73 53.65 2.30 o 4 2 0 197.14 194.07 4.92 o 5 2 0 1.17 7.68 1.44 o 6 2 0 146.02 153.68 6.18 o 7 2 0 103.64 115.57 5.02 o 8 2 0 33.51 28.05 4.20 o 9 2 0 12.35 14.31 3.74 o 10 2 0 19.48 20.40 2.45 o 11 2 0 8.04 9.11 5.18 o 12 2 0 24.57 23.83 2.93 o 1 3 0 2556.90 2606.30 22.24 o 2 3 0 4816.92 4736.01 60.40 o 3 3 0 3251.96 3056.86 27.86 o 4 3 0 1103.73 1062.53 12.19 o 5 3 0 6.26 3.82 4.89 o 6 3 0 374.02 386.33 8.22 o 7 3 0 999.88 948.87 13.18 o 8 3 0 857.97 806.69 23.87 o 9 3 0 192.37 197.63 7.86 o 10 3 0 0.09 4.15 4.54 o 11 3 0 50.78 44.06 2.99 o 0 4 0 2684.08 2632.57 35.32 o 1 4 0 1937.61 1911.39 19.74 o 2 4 0 124.45 128.71 5.60 o 3 4 0 273.05 296.00 7.79 o 4 4 0 939.36 921.01 20.43 o 5 4 0 1436.64 1411.52 20.17 o 6 4 0 628.82 578.25 11.58 o 7 4 0 28.50 30.67 2.60 o 8 4 0 98.21 87.66 4.57 o 9 4 0 197.97 188.62 8.59 o 10 4 0 150.98 150.24 13.00 o 1 5 0 37.84 38.04 8.85 o 2 5 0 208.47 207.45 17.45 o 3 5 0 116.86 113.41 16.13 o 4 5 0 0.86 3.64 4.05 o 5 5 0 7.35 10.06 3.79 o 6 5 0 45.43 43.89 3.23 o 7 5 0 63.07 56.98 3.69 o 0 6 0 7.90 18.18 5.13 o 1 6 0 40.11 52.78 10.01 o 2 6 0 17.95 21.33 4.01 o -13 1 1 27.50 36.50 4.40 o -12 1 1 252.24 253.40 13.02 o -11 1 1 193.96 188.66 10.98 o -10 1 1 55.64 59.21 5.16 o -9 1 1 22.07 23.92 2.96 o -8 1 1 674.66 712.26 14.71 o -7 1 1 1613.29 1560.49 19.92 o -6 1 1 5718.52 5970.76 71.00 o -5 1 1 1363.73 1443.14 11.95 o -4 1 1 62.97 55.52 2.04 o -3 1 1 4763.86 4386.46 42.34 o -2 1 1 35358.31 33251.29 404.07 o -1 1 1 5446.67 5330.78 43.51 o 0 1 1 676.48 669.93 8.34 o 1 1 1 58.53 58.70 3.71 o 2 1 1 6350.13 6258.77 120.08 o 3 1 1 8450.02 8185.39 40.93 o 4 1 1 8356.23 8322.84 49.28 o 5 1 1 1921.15 1852.71 15.49 o 6 1 1 15.78 21.15 2.27 o 7 1 1 1894.99 1821.91 22.62 o 8 1 1 1646.17 1558.83 22.49 o 9 1 1 516.00 510.15 14.48 o 10 1 1 161.68 203.07 10.94 o 11 1 1 17.22 3.43 7.52 o 12 1 1 46.78 43.49 4.17 o 13 1 1 42.76 39.61 4.82 o -12 2 1 17.40 7.02 7.06 o -11 2 1 30.59 39.39 3.98 o -10 2 1 711.00 725.59 17.80 o -9 2 1 942.90 969.98 19.01 o -8 2 1 845.60 813.92 16.40 o -7 2 1 363.52 337.42 10.37 o -6 2 1 583.85 520.46 11.55 o -5 2 1 4718.91 4266.63 59.85 o -4 2 1 12638.30 12419.96 216.75 o -3 2 1 7115.25 7060.95 132.54 o -2 2 1 59.05 54.67 2.10 o -1 2 1 2686.50 2611.23 18.61 o 0 2 1 14522.77 14341.33 150.75 o 1 2 1 13794.51 13311.08 397.12 o 2 2 1 5871.77 5563.10 174.66 o 3 2 1 1054.52 998.21 17.29 o 4 2 1 1776.22 1738.10 41.71 o 5 2 1 6488.60 6523.37 81.27 o 6 2 1 4501.33 4254.67 49.54 o 7 2 1 1523.24 1556.75 22.76 o 8 2 1 0.15 -2.63 5.76 o 9 2 1 311.49 267.39 11.67 o 10 2 1 294.65 284.22 13.00 o 11 2 1 366.24 367.67 16.01 o 12 2 1 93.69 89.81 7.51 o -11 3 1 51.73 48.68 4.86 o -10 3 1 54.85 44.81 4.35 o -9 3 1 43.43 32.93 3.50 o -8 3 1 133.58 129.62 8.38 o -7 3 1 531.89 470.47 13.46 o -6 3 1 441.76 418.61 11.83 o -5 3 1 696.12 672.31 13.84 o -4 3 1 5.01 5.73 4.05 o -3 3 1 725.29 679.49 12.79 o -2 3 1 1408.10 1396.39 18.05 o -1 3 1 2678.62 2841.53 37.67 o 0 3 1 275.45 282.28 9.92 o 1 3 1 1.97 4.91 4.98 o 2 3 1 1055.88 1061.91 18.47 o 3 3 1 2622.48 2660.99 40.36 o 4 3 1 774.02 736.30 15.40 o 5 3 1 164.70 160.02 8.81 o 6 3 1 345.01 332.83 11.69 o 7 3 1 325.94 327.12 12.00 o 8 3 1 146.19 121.82 10.23 o 9 3 1 197.62 216.49 11.36 o 10 3 1 1.07 3.28 6.94 o 11 3 1 9.98 -1.50 8.30 o -10 4 1 13.88 14.41 3.96 o -9 4 1 13.19 24.50 3.80 o -8 4 1 4.34 11.70 3.23 o -7 4 1 16.72 14.79 3.20 o -6 4 1 56.87 51.13 4.34 o -5 4 1 103.30 102.26 8.26 o -4 4 1 137.29 132.58 8.17 o -3 4 1 68.98 75.64 6.73 o -2 4 1 1.04 0.00 4.88 o -1 4 1 148.23 129.92 8.87 o 0 4 1 111.99 121.46 9.77 o 1 4 1 104.46 114.47 9.74 o 2 4 1 253.31 253.76 12.69 o 3 4 1 17.89 22.08 3.29 o 4 4 1 2.29 14.63 3.44 o 5 4 1 32.00 51.63 5.06 o 6 4 1 122.01 157.64 10.19 o 7 4 1 43.56 56.91 5.45 o 8 4 1 51.26 56.95 5.19 o 9 4 1 1.62 6.00 4.22 o 10 4 1 4.92 12.79 8.57 o -7 5 1 182.64 183.59 11.43 o -6 5 1 166.62 153.71 10.41 o -5 5 1 100.36 118.16 9.44 o -4 5 1 12.36 8.03 6.61 o -3 5 1 370.63 368.23 13.83 o -2 5 1 512.89 519.76 16.06 o -1 5 1 621.47 639.90 19.45 o 0 5 1 206.17 254.17 12.97 o 1 5 1 17.82 10.38 8.78 o 2 5 1 228.28 241.03 14.37 o 3 5 1 569.59 632.81 20.85 o 4 5 1 500.85 524.60 18.74 o 5 5 1 77.94 87.50 7.67 o 6 5 1 7.03 6.96 7.82 o 7 5 1 60.38 68.31 5.86 o -2 6 1 6.29 12.30 8.62 o -1 6 1 36.79 28.72 5.15 o 0 6 1 133.42 147.34 13.87 o 1 6 1 184.43 170.08 15.53 o 2 6 1 91.60 97.81 9.66 o -13 0 2 123.71 138.42 12.07 o -12 0 2 78.29 81.00 6.36 o -11 0 2 13.99 4.98 6.01 o -10 0 2 125.23 172.42 9.16 o -9 0 2 1262.40 1216.73 20.36 o -8 0 2 5251.15 5333.61 76.85 o -7 0 2 2681.93 2706.76 35.63 o -6 0 2 56.83 67.10 4.47 o -5 0 2 3469.42 3261.60 32.29 o -4 0 2 15158.41 15650.38 73.79 o -3 0 2 20487.10 21256.52 258.21 o -2 0 2 8265.87 8997.38 59.39 o -1 0 2 47.60 94.79 2.41 o 0 0 2 1010.91 1039.37 15.92 o 1 0 2 36360.13 35276.07 376.43 o 2 0 2 44015.30 45436.95 329.07 o 3 0 2 6441.40 6426.58 43.01 o 4 0 2 26.81 14.17 1.08 o 5 0 2 5809.48 6135.30 49.38 o 6 0 2 5105.21 5290.68 69.57 o 7 0 2 3932.84 3938.51 46.45 o 8 0 2 1704.06 1639.16 23.09 o 9 0 2 104.28 65.46 5.33 o 10 0 2 128.28 112.20 9.50 o 11 0 2 357.43 336.29 14.02 o 12 0 2 378.40 372.77 16.33 o 13 0 2 14.05 28.59 4.20 o -13 1 2 0.01 -3.93 7.18 o -12 1 2 48.80 59.69 5.91 o -11 1 2 186.38 213.87 12.15 o -10 1 2 323.20 320.55 12.44 o -9 1 2 301.52 294.30 10.78 o -8 1 2 63.48 81.94 6.60 o -7 1 2 979.12 966.70 15.57 o -6 1 2 3277.43 3435.41 52.62 o -5 1 2 5248.58 5437.78 122.20 o -4 1 2 100.31 89.97 2.49 o -3 1 2 834.92 780.82 13.59 o -2 1 2 978.17 968.97 16.32 o -1 1 2 17365.59 16879.43 544.25 o 0 1 2 13364.22 13093.94 50.95 o 1 1 2 583.48 573.01 5.25 o 2 1 2 756.81 803.05 10.58 o 3 1 2 5789.05 5947.20 71.12 o 4 1 2 5699.91 5661.65 49.66 o 5 1 2 3053.32 2919.27 25.55 o 6 1 2 96.71 81.84 6.45 o 7 1 2 339.90 322.33 10.28 o 8 1 2 299.99 286.26 10.85 o 9 1 2 913.08 889.29 19.00 o 10 1 2 356.88 338.66 13.58 o 11 1 2 8.74 8.87 3.41 o 12 1 2 8.69 -1.99 7.57 o -12 2 2 0.01 -5.21 7.27 o -11 2 2 17.60 10.38 7.27 o -10 2 2 2.62 0.39 6.54 o -9 2 2 13.39 7.52 6.82 o -8 2 2 184.90 198.19 9.11 o -7 2 2 32.82 31.04 3.04 o -6 2 2 0.12 -0.64 3.87 o -5 2 2 99.41 95.07 5.75 o -4 2 2 1309.30 1254.44 15.62 o -3 2 2 299.68 348.18 4.65 o -2 2 2 52.13 61.88 5.99 o -1 2 2 260.97 292.90 4.21 o 0 2 2 89.53 86.83 3.52 o 1 2 2 61.27 52.37 2.18 o 2 2 2 568.38 528.25 10.52 o 3 2 2 99.36 100.25 3.22 o 4 2 2 437.68 411.71 10.54 o 5 2 2 127.95 137.93 7.18 o 6 2 2 177.41 188.88 8.93 o 7 2 2 12.96 3.19 4.34 o 8 2 2 126.33 146.27 9.41 o 9 2 2 29.24 30.38 3.52 o 10 2 2 0.79 8.11 6.21 o 11 2 2 2.14 4.02 5.16 o 12 2 2 3.65 6.13 3.92 o -11 3 2 105.87 101.53 7.56 o -10 3 2 172.60 165.73 10.04 o -9 3 2 64.48 60.41 5.30 o -8 3 2 56.05 58.02 5.16 o -7 3 2 770.47 726.36 16.40 o -6 3 2 2180.22 2059.59 25.33 o -5 3 2 1426.94 1407.00 19.80 o -4 3 2 194.90 200.54 7.93 o -3 3 2 238.10 230.09 7.99 o -2 3 2 2465.76 2433.04 33.85 o -1 3 2 4317.05 4425.52 48.93 o 0 3 2 4546.57 4410.09 53.18 o 1 3 2 870.88 850.79 17.39 o 2 3 2 233.44 241.41 9.83 o 3 3 2 2423.92 2495.75 29.65 o 4 3 2 3017.69 3035.42 45.52 o 5 3 2 1409.35 1372.28 22.65 o 6 3 2 305.23 327.13 12.17 o 7 3 2 34.57 32.09 3.56 o 8 3 2 280.22 263.06 12.36 o 9 3 2 396.59 418.04 16.52 o 10 3 2 209.57 243.54 12.97 o 11 3 2 19.13 24.20 4.34 o -10 4 2 27.04 28.92 3.95 o -9 4 2 206.80 186.41 11.18 o -8 4 2 359.87 343.51 13.05 o -7 4 2 421.22 418.69 14.31 o -6 4 2 1.70 -2.35 5.95 o -5 4 2 330.75 298.42 11.61 o -4 4 2 1002.51 981.02 18.49 o -3 4 2 2302.83 2259.28 27.77 o -2 4 2 1018.53 1042.65 19.06 o -1 4 2 11.90 7.18 5.94 o 0 4 2 705.99 666.13 17.66 o 1 4 2 2554.30 2515.74 35.29 o 2 4 2 2315.12 2264.96 33.30 o 3 4 2 566.99 539.68 16.93 o 4 4 2 43.86 43.68 3.81 o 5 4 2 261.57 259.00 12.63 o 6 4 2 530.54 532.27 17.14 o 7 4 2 695.20 727.89 20.26 o 8 4 2 123.00 112.12 7.74 o 9 4 2 1.20 2.11 7.87 o -7 5 2 10.31 3.61 6.75 o -6 5 2 51.19 50.92 4.65 o -5 5 2 106.24 113.47 9.93 o -4 5 2 19.18 13.31 3.64 o -3 5 2 0.01 -1.94 6.18 o -2 5 2 30.79 32.54 3.77 o -1 5 2 253.07 240.66 13.39 o 0 5 2 134.73 142.92 11.66 o 1 5 2 1.59 4.62 8.02 o 2 5 2 45.05 51.40 4.86 o 3 5 2 114.43 116.39 11.63 o 4 5 2 92.29 106.28 8.05 o 5 5 2 26.08 25.95 4.53 o 6 5 2 4.52 3.93 8.75 o 7 5 2 21.56 24.68 4.47 o -2 6 2 17.80 22.54 4.50 o -1 6 2 0.54 9.32 8.32 o 0 6 2 19.41 28.87 4.97 o 1 6 2 22.21 25.40 5.55 o 2 6 2 25.73 27.12 5.59 o -13 1 3 2.92 -2.96 7.58 o -12 1 3 0.55 -7.08 7.08 o -11 1 3 232.87 257.25 12.49 o -10 1 3 1004.92 967.86 20.00 o -9 1 3 321.21 329.89 11.21 o -8 1 3 31.63 32.39 3.19 o -7 1 3 325.54 315.50 9.48 o -6 1 3 2557.33 2658.65 33.78 o -5 1 3 4422.90 4504.58 90.52 o -4 1 3 5662.31 6054.47 44.59 o -3 1 3 669.92 765.94 11.85 o -2 1 3 54.19 43.95 1.64 o -1 1 3 16411.48 16169.65 484.99 o 0 1 3 23854.19 23064.95 116.48 o 1 1 3 2834.52 2772.55 25.21 o 2 1 3 2329.21 2280.96 51.55 o 3 1 3 2780.74 2946.90 29.78 o 4 1 3 4773.92 4821.90 36.94 o 5 1 3 3038.22 2860.19 37.32 o 6 1 3 3508.93 3545.45 44.57 o 7 1 3 28.31 30.61 3.07 o 8 1 3 134.84 124.04 8.33 o 9 1 3 398.52 356.96 13.16 o 10 1 3 524.09 532.85 15.94 o 11 1 3 136.20 145.07 11.04 o 12 1 3 7.21 7.20 8.54 o -12 2 3 207.93 200.33 12.42 o -11 2 3 121.18 113.87 10.41 o -10 2 3 0.01 6.09 4.25 o -9 2 3 427.93 419.43 13.80 o -8 2 3 1821.35 1714.51 23.80 o -7 2 3 2533.24 2451.66 37.03 o -6 2 3 1067.35 1040.22 16.22 o -5 2 3 0.99 3.96 3.49 o -4 2 3 1448.63 1300.59 16.27 o -3 2 3 13008.54 12405.34 118.37 o -2 2 3 16267.69 16129.79 173.67 o -1 2 3 1598.27 1610.15 36.31 o 0 2 3 20.31 26.30 1.91 o 1 2 3 5334.83 5292.95 124.09 o 2 2 3 12786.45 12554.55 337.69 o 3 2 3 6864.51 6613.69 172.98 o 4 2 3 2524.78 2561.42 37.68 o 5 2 3 62.99 87.76 6.94 o 6 2 3 1706.43 1728.47 24.24 o 7 2 3 2530.09 2578.61 31.09 o 8 2 3 1500.63 1504.05 24.85 o 9 2 3 86.88 104.82 8.68 o 10 2 3 14.86 9.32 3.52 o 11 2 3 80.21 85.59 6.87 o 12 2 3 143.23 121.04 11.80 o -11 3 3 37.59 34.56 4.10 o -10 3 3 82.24 72.75 6.27 o -9 3 3 200.79 183.70 10.59 o -8 3 3 47.02 42.26 3.95 o -7 3 3 5.95 3.35 5.71 o -6 3 3 137.51 128.81 7.83 o -5 3 3 1833.56 1729.51 22.42 o -4 3 3 1061.36 1040.24 16.68 o -3 3 3 7.64 11.53 2.09 o -2 3 3 139.70 133.32 6.90 o -1 3 3 1457.75 1481.95 20.50 o 0 3 3 2516.84 2579.45 29.36 o 1 3 3 553.36 550.52 14.36 o 2 3 3 1.65 -3.37 5.36 o 3 3 3 24.50 26.36 3.11 o 4 3 3 1037.12 1054.99 20.11 o 5 3 3 1407.77 1373.64 23.21 o 6 3 3 219.17 235.33 11.49 o 7 3 3 13.31 13.07 3.38 o 8 3 3 187.08 165.88 11.31 o 9 3 3 151.48 167.56 10.98 o 10 3 3 69.06 63.55 5.66 o 11 3 3 0.70 -3.95 8.65 o -9 4 3 34.81 34.80 3.93 o -8 4 3 57.36 61.20 4.68 o -7 4 3 7.60 15.65 3.29 o -6 4 3 1.41 5.15 5.68 o -5 4 3 5.92 5.55 5.40 o -4 4 3 155.49 137.84 8.86 o -3 4 3 58.88 57.75 5.03 o -2 4 3 127.34 125.37 8.62 o -1 4 3 196.94 198.05 10.40 o 0 4 3 2.49 4.43 4.40 o 1 4 3 86.01 99.33 9.52 o 2 4 3 74.15 80.62 7.00 o 3 4 3 182.28 204.00 12.08 o 4 4 3 108.72 117.60 9.31 o 5 4 3 18.10 10.73 7.52 o 6 4 3 0.05 -2.38 7.37 o 7 4 3 28.30 39.16 4.49 o 8 4 3 29.87 33.78 4.62 o 9 4 3 42.09 54.78 4.95 o -7 5 3 35.94 32.70 4.08 o -6 5 3 176.72 186.12 11.36 o -5 5 3 317.56 338.97 13.63 o -4 5 3 292.58 298.49 12.99 o -3 5 3 47.78 54.59 4.62 o -2 5 3 171.58 187.51 11.25 o -1 5 3 450.54 480.50 16.81 o 0 5 3 540.58 584.08 19.99 o 1 5 3 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