#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/39/2233997.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_2233997_Fobs loop_ _publ_author_name 'Liu, Peng-Gang' 'Wang, Xiao-Ning' 'Yang, Yong-An' 'Zhu, Hai-Liang' _publ_section_title ; 2,4-Diiodo-6-[(propylimino)methyl]phenol ; _journal_coeditor_code SJ5194 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o789 _journal_volume 68 _journal_year 2012 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.7019 _cell_length_b 7.1483 _cell_length_c 32.4037 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file sj5194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 571.26 _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+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 8667.84 9383.76 354.21 o 4 0 0 326336.34 296327.59 19330.47 o 6 0 0 96673.50 99651.29 1754.49 o 8 0 0 101210.34 100883.79 3276.39 o 10 0 0 41184.65 40048.80 888.81 o 12 0 0 2622.98 2696.63 110.29 o 2 1 0 83413.02 88572.84 2259.78 o 4 1 0 3606.44 3584.59 59.90 o 6 1 0 9977.92 9722.06 166.28 o 8 1 0 6981.46 6810.50 129.53 o 10 1 0 2079.10 2139.61 66.43 o 12 1 0 369.86 394.82 40.59 o 2 2 0 383.56 473.12 15.22 o 4 2 0 5550.71 5615.71 79.86 o 6 2 0 1028.00 1041.24 49.38 o 8 2 0 522.97 637.99 37.68 o 10 2 0 94.20 121.63 31.31 o 12 2 0 148.46 147.13 45.41 o 2 3 0 88112.59 90746.27 1226.19 o 4 3 0 10475.69 10486.80 141.31 o 6 3 0 29910.19 30049.78 421.61 o 8 3 0 9604.51 9168.28 147.75 o 10 3 0 2815.24 2672.22 102.58 o 12 3 0 3794.05 3446.83 112.06 o 2 4 0 400.33 439.54 18.31 o 4 4 0 2633.11 3550.23 157.35 o 6 4 0 236.06 290.21 28.27 o 8 4 0 137.61 248.96 30.87 o 10 4 0 45.91 111.94 38.90 o 12 4 0 25.07 -64.55 43.03 o 2 5 0 27201.12 26435.02 340.19 o 4 5 0 2352.56 2143.11 50.93 o 6 5 0 7663.97 7256.01 138.46 o 8 5 0 5155.82 5048.51 112.12 o 10 5 0 1432.87 1258.72 68.19 o 0 6 0 1391.13 1618.03 125.86 o 2 6 0 3.55 13.82 28.55 o 4 6 0 43.04 259.81 37.55 o 6 6 0 33.93 84.71 47.78 o 8 6 0 159.53 213.84 53.13 o 10 6 0 6.35 -18.20 66.23 o 2 7 0 264.25 434.01 81.76 o 4 7 0 31.41 21.43 30.13 o 6 7 0 27.12 26.21 44.19 o 8 7 0 22.35 13.29 48.71 o 0 8 0 4602.01 4418.42 228.50 o 2 8 0 175.69 154.48 54.71 o 4 8 0 2720.16 2471.14 168.86 o 6 8 0 705.02 783.43 124.29 o 2 9 0 659.29 701.24 84.02 o 1 1 1 7033.72 7617.93 72.18 o 2 1 1 30467.42 33540.24 309.92 o 3 1 1 7702.51 8068.83 75.57 o 4 1 1 3693.90 3839.85 44.74 o 5 1 1 125.78 163.49 9.31 o 6 1 1 13694.28 13806.13 151.03 o 7 1 1 4661.31 4921.44 64.88 o 8 1 1 3281.80 3126.56 60.78 o 9 1 1 311.14 304.63 21.57 o 10 1 1 1180.52 1212.07 36.45 o 11 1 1 1416.12 1386.74 39.60 o 12 1 1 1874.22 1772.00 55.68 o 13 1 1 167.79 150.39 27.41 o 0 2 1 168526.41 162575.02 4683.69 o 1 2 1 27990.14 27881.02 257.22 o 2 2 1 151.08 165.19 7.36 o 3 2 1 14853.02 15105.89 137.46 o 4 2 1 21273.87 21525.71 204.05 o 5 2 1 57186.27 57306.43 507.35 o 6 2 1 7388.65 7385.22 78.37 o 7 2 1 0.53 4.81 11.73 o 8 2 1 9058.98 9068.74 108.62 o 9 2 1 6761.49 6675.76 92.13 o 10 2 1 3163.83 2931.36 54.75 o 11 2 1 915.37 910.56 36.97 o 12 2 1 198.83 193.66 28.88 o 13 2 1 1794.41 1628.45 56.43 o 1 3 1 30239.56 30331.39 269.80 o 2 3 1 17998.46 21214.65 759.73 o 3 3 1 83197.78 82947.63 729.00 o 4 3 1 962.13 1032.27 30.51 o 5 3 1 7040.31 7101.78 74.96 o 6 3 1 4102.83 4539.14 128.00 o 7 3 1 26467.64 26549.57 266.95 o 8 3 1 2829.90 3138.97 119.93 o 9 3 1 154.19 174.69 24.98 o 10 3 1 1074.18 1118.08 60.58 o 11 3 1 5334.66 5010.09 95.48 o 12 3 1 391.85 619.55 61.62 o 0 4 1 15224.58 14914.70 194.61 o 1 4 1 2162.46 2205.99 50.73 o 2 4 1 274.36 307.46 14.75 o 3 4 1 3133.08 3181.24 39.54 o 4 4 1 13386.50 12936.72 122.89 o 5 4 1 5136.36 5171.79 60.24 o 6 4 1 2444.43 2411.40 48.51 o 7 4 1 72.68 104.28 20.39 o 8 4 1 2010.42 1852.36 42.54 o 9 4 1 75.48 74.63 25.06 o 10 4 1 1023.71 993.30 42.14 o 11 4 1 41.05 6.29 25.00 o 12 4 1 209.22 199.39 32.76 o 1 5 1 6151.19 6092.78 63.67 o 2 5 1 912.29 1196.68 53.06 o 3 5 1 10648.68 10965.78 151.34 o 4 5 1 166.93 173.40 16.70 o 5 5 1 459.98 518.58 20.48 o 6 5 1 254.22 385.10 23.16 o 7 5 1 5025.27 5090.47 77.85 o 8 5 1 96.60 210.83 25.02 o 9 5 1 110.94 108.48 21.99 o 10 5 1 9.46 -13.15 25.11 o 11 5 1 724.10 859.59 48.48 o 0 6 1 5216.34 5293.78 126.65 o 1 6 1 8134.18 8045.86 134.75 o 2 6 1 145.79 151.80 23.30 o 3 6 1 3055.53 2970.29 64.11 o 4 6 1 3297.30 3395.22 68.81 o 5 6 1 7396.86 7541.54 211.93 o 6 6 1 818.06 889.96 49.35 o 7 6 1 8.81 -26.71 29.10 o 8 6 1 819.38 754.69 48.35 o 9 6 1 2613.34 2582.65 82.82 o 10 6 1 347.55 436.11 60.36 o 1 7 1 0.87 -5.85 46.15 o 2 7 1 437.78 426.65 43.23 o 3 7 1 60.75 79.18 48.61 o 4 7 1 47.50 -3.93 19.93 o 5 7 1 0.04 -39.68 29.38 o 6 7 1 121.25 117.89 36.30 o 7 7 1 23.52 24.08 35.95 o 8 7 1 118.69 86.28 39.21 o 0 8 1 240.08 418.53 67.46 o 1 8 1 158.99 140.83 41.64 o 2 8 1 6.81 -41.28 33.08 o 3 8 1 70.43 10.86 35.88 o 4 8 1 1.84 116.82 58.02 o 5 8 1 192.49 158.10 64.03 o 6 8 1 28.86 -10.25 58.66 o 1 9 1 4.03 -44.51 41.14 o 2 9 1 183.43 189.57 49.04 o 1 0 2 25073.65 26103.83 398.93 o 2 0 2 16682.65 18097.37 279.25 o 3 0 2 20104.51 21652.56 713.74 o 4 0 2 43844.24 45785.88 704.76 o 5 0 2 87112.76 91186.28 1134.57 o 6 0 2 5298.31 5241.72 78.94 o 7 0 2 163.14 151.40 18.15 o 8 0 2 6528.28 6677.38 127.21 o 9 0 2 12127.15 12403.92 215.25 o 10 0 2 7238.91 6923.83 137.39 o 11 0 2 1910.66 1864.58 63.74 o 12 0 2 250.44 229.14 45.98 o 13 0 2 3560.24 3637.79 96.34 o 1 1 2 1648.98 1826.35 20.64 o 2 1 2 97768.43 101379.73 1884.43 o 3 1 2 59.40 80.02 12.29 o 4 1 2 6491.50 6442.11 69.55 o 5 1 2 84.70 89.06 8.63 o 6 1 2 23193.02 23267.08 221.74 o 7 1 2 675.02 745.75 22.73 o 8 1 2 9059.80 8936.82 122.51 o 9 1 2 151.79 144.01 20.47 o 10 1 2 2702.86 2707.99 57.92 o 11 1 2 214.86 267.86 24.83 o 12 1 2 1817.04 1787.25 48.61 o 13 1 2 31.16 -21.44 23.37 o 0 2 2 114306.04 111831.55 1986.81 o 1 2 2 15666.01 16182.60 151.19 o 2 2 2 2368.92 2452.68 28.06 o 3 2 2 1086.94 1056.68 18.24 o 4 2 2 29120.04 30275.36 283.02 o 5 2 2 7323.17 7375.26 107.32 o 6 2 2 5867.63 5857.87 64.95 o 7 2 2 8.90 10.80 12.06 o 8 2 2 7706.03 7688.69 95.28 o 9 2 2 5203.60 5141.21 76.07 o 10 2 2 3003.02 2972.31 55.33 o 11 2 2 560.11 568.26 35.55 o 12 2 2 220.79 239.57 31.52 o 13 2 2 512.04 578.39 39.76 o 1 3 2 20334.26 21652.90 275.19 o 2 3 2 9930.19 11757.79 125.13 o 3 3 2 35929.98 40178.00 909.78 o 4 3 2 1278.39 1363.20 21.42 o 5 3 2 1256.54 1569.82 87.22 o 6 3 2 2804.22 3243.76 58.30 o 7 3 2 17463.05 18649.97 332.07 o 8 3 2 975.62 1289.73 36.31 o 9 3 2 683.31 703.11 30.53 o 10 3 2 206.33 313.42 30.35 o 11 3 2 3807.16 3954.25 97.56 o 12 3 2 279.72 302.99 33.34 o 0 4 2 196.05 270.87 22.21 o 1 4 2 3346.57 3685.64 71.43 o 2 4 2 36.06 32.18 9.29 o 3 4 2 930.19 1066.71 37.76 o 4 4 2 224.26 341.42 33.27 o 5 4 2 646.30 1160.67 73.32 o 6 4 2 17.32 103.22 15.70 o 7 4 2 109.38 138.88 19.43 o 8 4 2 15.16 47.73 18.78 o 9 4 2 1311.08 1485.96 80.66 o 10 4 2 14.36 72.52 25.40 o 11 4 2 3.50 33.45 25.97 o 12 4 2 0.27 -39.28 26.18 o 1 5 2 6604.07 6426.37 66.57 o 2 5 2 970.65 1020.92 48.42 o 3 5 2 18814.99 18138.75 192.81 o 4 5 2 109.24 135.00 15.17 o 5 5 2 1477.53 1458.77 32.81 o 6 5 2 160.48 189.05 22.76 o 7 5 2 7326.19 7307.25 100.88 o 8 5 2 221.27 297.20 26.36 o 9 5 2 141.26 149.05 25.91 o 10 5 2 12.23 -14.91 25.65 o 11 5 2 2090.26 2040.81 65.76 o 0 6 2 4437.90 4665.27 275.47 o 1 6 2 52.10 92.56 26.35 o 2 6 2 209.98 200.00 23.41 o 3 6 2 111.94 121.63 23.40 o 4 6 2 2195.53 2512.65 88.78 o 5 6 2 30.42 144.76 30.20 o 6 6 2 323.93 484.15 41.33 o 7 6 2 40.05 15.82 31.27 o 8 6 2 463.92 508.21 45.98 o 9 6 2 43.61 38.55 35.11 o 10 6 2 350.83 301.70 56.19 o 1 7 2 93.86 122.36 34.86 o 2 7 2 2604.22 2891.03 151.68 o 3 7 2 568.36 628.41 55.84 o 4 7 2 259.44 233.23 31.77 o 5 7 2 111.44 114.98 35.29 o 6 7 2 844.78 931.37 53.51 o 7 7 2 166.17 231.35 40.56 o 8 7 2 353.50 373.66 59.03 o 0 8 2 1336.35 1336.82 88.66 o 1 8 2 1036.33 1079.94 60.31 o 2 8 2 59.35 35.16 37.12 o 3 8 2 269.66 296.84 43.23 o 4 8 2 545.51 507.46 57.60 o 5 8 2 793.09 771.84 85.00 o 6 8 2 160.22 198.42 50.25 o 1 9 2 22.40 -24.85 39.72 o 2 9 2 502.12 490.01 55.89 o 1 1 3 34423.14 36833.42 355.23 o 2 1 3 30209.69 31344.93 290.26 o 3 1 3 122314.13 121261.58 1776.19 o 4 1 3 5842.64 6153.09 63.53 o 5 1 3 8091.02 8732.08 88.45 o 6 1 3 10121.47 10643.83 108.65 o 7 1 3 33749.67 34457.51 340.18 o 8 1 3 2569.97 2516.33 46.89 o 9 1 3 920.27 861.36 31.64 o 10 1 3 507.22 583.96 30.98 o 11 1 3 8492.68 8352.22 123.97 o 12 1 3 1660.12 1791.65 53.95 o 13 1 3 712.73 845.34 40.03 o 0 2 3 108009.90 105529.83 1447.72 o 1 2 3 10221.74 10983.06 104.19 o 2 2 3 3324.61 3423.98 35.21 o 3 2 3 3749.67 3772.27 39.30 o 4 2 3 17530.44 17963.98 204.90 o 5 2 3 4114.69 4210.61 45.86 o 6 2 3 4045.62 4148.66 60.86 o 7 2 3 562.50 609.72 20.90 o 8 2 3 6938.58 7180.14 96.21 o 9 2 3 537.75 529.29 27.70 o 10 2 3 5182.77 5147.49 100.83 o 11 2 3 30.06 41.31 17.84 o 12 2 3 188.17 196.79 29.96 o 13 2 3 45.51 -38.84 27.37 o 1 3 3 2595.46 2642.44 42.14 o 2 3 3 27766.17 27798.33 248.69 o 3 3 3 4398.05 4672.36 68.87 o 4 3 3 1934.04 2018.34 27.05 o 5 3 3 213.20 287.64 14.58 o 6 3 3 6918.29 6779.15 77.69 o 7 3 3 1846.60 2912.15 73.34 o 8 3 3 4639.17 4581.26 65.77 o 9 3 3 8.03 30.07 18.90 o 10 3 3 1295.90 1216.63 44.44 o 11 3 3 61.41 211.97 49.23 o 12 3 3 794.38 819.68 42.61 o 0 4 3 273.86 312.54 32.59 o 1 4 3 36234.12 34945.24 312.07 o 2 4 3 0.22 -1.70 7.03 o 3 4 3 10738.34 10380.46 109.18 o 4 4 3 3322.53 3454.97 43.83 o 5 4 3 37817.41 37671.18 355.51 o 6 4 3 1040.48 1044.01 28.94 o 7 4 3 33.59 28.98 17.59 o 8 4 3 47.86 43.75 17.53 o 9 4 3 9738.31 9649.70 139.82 o 10 4 3 160.00 160.67 28.36 o 11 4 3 880.89 914.87 43.41 o 12 4 3 48.07 -0.32 27.35 o 1 5 3 3606.17 3558.16 50.58 o 2 5 3 3446.55 3483.37 50.69 o 3 5 3 8868.20 8520.53 95.39 o 4 5 3 545.11 644.65 22.79 o 5 5 3 1259.26 1191.23 31.85 o 6 5 3 1214.30 1178.87 36.29 o 7 5 3 2737.95 2802.61 62.30 o 8 5 3 414.67 423.03 29.38 o 9 5 3 0.44 -26.76 22.76 o 10 5 3 80.36 71.65 27.69 o 11 5 3 619.79 639.67 43.39 o 0 6 3 6400.37 6128.28 141.13 o 1 6 3 0.62 210.37 77.31 o 2 6 3 449.08 462.17 24.90 o 3 6 3 51.11 75.04 22.98 o 4 6 3 4413.94 4305.50 78.60 o 5 6 3 88.14 148.72 70.48 o 6 6 3 953.11 1039.14 45.64 o 7 6 3 0.19 -35.60 23.74 o 8 6 3 803.64 890.95 45.40 o 9 6 3 72.26 76.31 30.26 o 10 6 3 667.63 820.84 77.07 o 1 7 3 837.05 851.61 50.28 o 2 7 3 1.68 199.23 37.36 o 3 7 3 1470.92 1554.27 55.42 o 4 7 3 0.61 -11.30 27.11 o 5 7 3 46.01 19.26 30.27 o 6 7 3 4.66 70.74 43.81 o 7 7 3 854.13 807.26 51.84 o 8 7 3 33.76 20.11 36.58 o 0 8 3 1.18 72.86 54.51 o 1 8 3 16.10 6.90 36.99 o 2 8 3 7.65 -14.99 35.40 o 3 8 3 67.93 14.30 37.03 o 4 8 3 0.70 -24.32 43.77 o 5 8 3 69.24 29.36 58.10 o 6 8 3 4.81 -8.27 48.43 o 1 9 3 115.14 92.94 44.37 o 2 9 3 160.16 92.41 45.92 o 0 0 4 30646.02 11850.36 368.49 o 1 0 4 5141.70 5196.07 112.31 o 2 0 4 1304.67 1157.42 30.79 o 3 0 4 11874.25 12558.04 179.57 o 4 0 4 6793.52 6865.10 104.29 o 5 0 4 30063.27 31799.52 403.48 o 6 0 4 492.00 491.16 23.05 o 7 0 4 222.07 221.21 21.40 o 8 0 4 3282.48 3399.85 78.31 o 9 0 4 596.61 584.07 36.15 o 10 0 4 2234.71 2138.53 64.57 o 11 0 4 68.95 29.43 34.93 o 12 0 4 235.81 249.39 35.39 o 13 0 4 690.94 677.14 48.13 o 1 1 4 104.71 139.53 5.42 o 2 1 4 177069.16 175988.47 1898.42 o 3 1 4 34026.25 36223.73 350.96 o 4 1 4 18415.14 19220.94 181.91 o 5 1 4 3895.93 4186.67 47.68 o 6 1 4 43285.04 44806.26 416.96 o 7 1 4 3999.75 4330.14 62.01 o 8 1 4 13427.71 13058.42 156.82 o 9 1 4 126.73 151.47 19.37 o 10 1 4 3551.61 3350.32 81.56 o 11 1 4 1095.54 1290.59 42.69 o 12 1 4 4027.86 3971.95 76.27 o 13 1 4 92.32 94.77 26.24 o 0 2 4 296170.66 267864.06 9379.19 o 1 2 4 173.70 237.86 15.20 o 2 2 4 5037.19 5023.25 54.30 o 3 2 4 2351.10 2414.06 27.82 o 4 2 4 125569.97 126152.53 1153.52 o 5 2 4 6056.63 6195.69 82.39 o 6 2 4 27733.87 27230.13 271.47 o 7 2 4 0.45 7.33 8.18 o 8 2 4 22929.55 22536.85 257.74 o 9 2 4 331.15 360.27 22.80 o 10 2 4 12191.19 10974.79 208.88 o 11 2 4 39.59 -0.36 21.67 o 12 2 4 1225.48 1196.12 45.04 o 13 2 4 301.45 290.79 35.04 o 1 3 4 969.17 1318.03 34.36 o 2 3 4 9814.88 10671.26 224.49 o 3 3 4 60.04 106.98 17.36 o 4 3 4 2040.12 2011.99 26.81 o 5 3 4 5.46 26.38 8.72 o 6 3 4 4699.41 4765.86 56.44 o 7 3 4 287.90 382.88 24.82 o 8 3 4 1473.85 1671.83 41.47 o 9 3 4 2.84 -4.71 17.89 o 10 3 4 327.44 369.25 31.43 o 11 3 4 1.19 -35.58 23.72 o 12 3 4 950.83 979.83 45.78 o 0 4 4 22.55 772.13 81.92 o 1 4 4 166.72 274.95 48.02 o 2 4 4 12.22 47.21 8.42 o 3 4 4 61.55 135.32 18.18 o 4 4 4 1019.46 1360.88 69.62 o 5 4 4 22.72 225.38 37.73 o 6 4 4 293.63 350.91 24.65 o 7 4 4 47.87 44.74 16.22 o 8 4 4 44.91 117.61 26.69 o 9 4 4 102.17 458.26 81.61 o 10 4 4 2.83 49.54 31.14 o 11 4 4 7.07 58.56 26.40 o 12 4 4 14.62 -24.14 26.92 o 1 5 4 1.71 51.71 13.32 o 2 5 4 5059.32 5012.83 65.92 o 3 5 4 307.05 388.30 29.74 o 4 5 4 587.01 641.11 23.32 o 5 5 4 53.54 59.78 18.33 o 6 5 4 1950.19 1865.72 48.33 o 7 5 4 30.16 67.66 22.37 o 8 5 4 1162.64 1108.18 38.99 o 9 5 4 1.98 -16.95 22.34 o 10 5 4 321.46 261.65 37.09 o 11 5 4 0.83 44.38 33.24 o 0 6 4 10693.85 10464.75 201.97 o 1 6 4 499.87 675.41 35.57 o 2 6 4 128.94 126.98 17.86 o 3 6 4 288.04 317.49 22.57 o 4 6 4 6221.86 6070.07 91.92 o 5 6 4 1250.45 1404.18 44.73 o 6 6 4 2040.49 2048.74 58.90 o 7 6 4 1.05 14.61 24.58 o 8 6 4 1001.24 955.35 45.55 o 9 6 4 86.57 128.27 31.70 o 10 6 4 730.55 874.23 60.71 o 1 7 4 200.23 283.73 42.31 o 2 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