#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224736.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_2224736_Fobs loop_ _publ_author_name 'Wu, Jun' 'Xie, Min-Hao' 'Zou, Pei' 'Liu, Ya-Ling' 'He, Yong-Jun' _publ_section_title ; Diethyl 5-amino-2,4,6-triiodoisophthalate ; _journal_coeditor_code PV2229 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o10 _journal_page_last o11 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.430 _cell_angle_gamma 90.000 _cell_length_a 9.7410 _cell_length_b 9.6870 _cell_length_c 37.7290 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file pv2229Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w-xxx in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 913.48 _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+1/2, -z+1/2' '-x, -y, -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 44433.53 53464.01 426.45 o 4 0 0 5043.90 5384.34 209.88 o 6 0 0 19378.80 21860.58 490.93 o 8 0 0 12299.31 14629.58 548.48 o 10 0 0 10834.35 11167.61 607.81 o 1 1 0 33364.71 38286.33 277.94 o 2 1 0 78093.48 81261.23 2088.98 o 3 1 0 46018.00 52365.29 480.12 o 4 1 0 177629.34 163299.16 4018.06 o 5 1 0 12414.72 13695.10 335.22 o 6 1 0 3.24 354.16 180.77 o 7 1 0 1964.49 1843.19 230.17 o 8 1 0 5797.07 5409.23 381.99 o 9 1 0 9501.81 9346.24 479.30 o 10 1 0 97.44 135.33 298.62 o 11 1 0 730.62 746.36 353.31 o 0 2 0 133535.38 125584.18 2569.69 o 1 2 0 103965.83 105057.23 2490.17 o 2 2 0 369774.09 320994.09 4649.79 o 3 2 0 85157.38 82568.19 634.16 o 4 2 0 6157.18 5744.23 212.62 o 5 2 0 39351.21 38866.16 554.47 o 6 2 0 41.83 186.70 142.67 o 7 2 0 16895.26 16690.95 474.92 o 8 2 0 9493.46 8443.48 416.45 o 9 2 0 469.69 217.55 264.17 o 10 2 0 7813.46 7058.97 492.07 o 11 2 0 4.54 233.90 270.51 o 1 3 0 54376.94 55848.66 516.57 o 2 3 0 185025.88 171911.16 3924.98 o 3 3 0 5120.18 5229.94 199.37 o 4 3 0 1892.02 2300.68 174.42 o 5 3 0 2862.69 2815.62 202.12 o 6 3 0 4489.32 3127.24 148.17 o 7 3 0 13255.48 13035.45 441.17 o 8 3 0 864.34 1470.18 250.87 o 9 3 0 3383.82 3371.18 356.54 o 10 3 0 3958.99 4352.81 365.76 o 11 3 0 358.02 0.00 306.67 o 0 4 0 13606.17 12165.39 270.66 o 1 4 0 34451.42 35712.10 476.57 o 2 4 0 87501.97 87311.10 764.07 o 3 4 0 16284.56 16309.07 362.91 o 4 4 0 7446.39 7435.39 284.38 o 5 4 0 13956.13 14960.86 412.27 o 6 4 0 4212.74 3868.73 276.72 o 7 4 0 717.34 856.59 239.49 o 8 4 0 17332.86 17207.77 572.54 o 9 4 0 822.65 789.47 248.12 o 10 4 0 4871.96 4788.96 412.68 o 1 5 0 922.16 937.94 136.09 o 2 5 0 9779.80 10181.32 311.37 o 3 5 0 17736.23 16230.31 410.92 o 4 5 0 162.23 796.74 182.28 o 5 5 0 27022.81 27747.11 584.91 o 6 5 0 393.19 480.23 229.68 o 7 5 0 1191.47 1019.30 263.41 o 8 5 0 279.35 520.07 277.24 o 9 5 0 401.54 36.09 303.93 o 10 5 0 10.61 286.79 286.79 o 0 6 0 24821.54 20041.14 440.19 o 1 6 0 15371.40 14336.59 390.01 o 2 6 0 731.00 1049.63 172.40 o 3 6 0 5198.60 5009.18 299.28 o 4 6 0 729.29 753.26 205.79 o 5 6 0 116.00 102.00 217.73 o 6 6 0 1769.88 1874.63 298.28 o 7 6 0 2781.59 3325.27 362.00 o 8 6 0 601.31 1244.95 270.98 o 9 6 0 488.15 192.47 284.87 o 1 7 0 1093.07 1175.51 198.73 o 2 7 0 2414.00 2156.51 244.75 o 3 7 0 49.50 74.58 188.40 o 4 7 0 2371.08 2183.08 283.61 o 5 7 0 169.10 356.44 228.85 o 6 7 0 1672.32 1862.17 318.17 o 7 7 0 274.48 520.72 294.94 o 8 7 0 193.69 350.33 298.29 o 9 7 0 14.61 478.38 336.99 o 0 8 0 466.74 937.47 225.37 o 1 8 0 543.78 664.41 198.93 o 2 8 0 39.10 96.46 204.73 o 3 8 0 10.61 262.60 226.52 o 4 8 0 102.68 236.96 245.14 o 5 8 0 2.94 171.93 285.85 o 6 8 0 132.13 780.46 285.13 o 7 8 0 221.68 20.63 303.39 o 8 8 0 28.52 64.39 297.80 o 1 9 0 436.61 750.37 283.38 o 2 9 0 49.24 452.92 273.76 o 3 9 0 171.97 508.87 242.22 o 4 9 0 1.29 35.18 277.24 o 5 9 0 308.19 351.28 273.92 o 6 9 0 3.36 288.40 288.40 o 7 9 0 128.29 154.20 302.23 o 0 10 0 84.31 550.99 237.60 o 1 10 0 142.82 18.45 272.74 o 2 10 0 27.56 57.76 280.56 o 3 10 0 1143.42 1862.57 322.68 o 4 10 0 855.40 1188.57 323.97 o 5 10 0 484.27 607.12 325.32 o 1 11 0 629.37 791.13 309.40 o 2 11 0 252.98 866.06 330.72 o 3 11 0 21.50 412.14 271.41 o -11 0 1 13.44 290.96 276.63 o -9 0 1 268.28 260.85 260.85 o -7 0 1 29.59 47.71 149.96 o -5 0 1 80.96 150.69 93.36 o -3 0 1 22.09 47.47 70.33 o -1 0 1 8.55 35.31 35.31 o 1 0 1 13.74 36.71 36.71 o 3 0 1 1088.43 944.00 107.47 o 5 0 1 134.55 37.99 137.96 o 7 0 1 464.23 497.13 180.97 o 9 0 1 43.09 211.23 270.28 o 11 0 1 169.43 426.58 318.72 o -11 1 1 93.75 139.97 272.17 o -10 1 1 144.83 68.03 289.12 o -9 1 1 393.97 609.17 243.67 o -8 1 1 1284.20 1538.07 241.19 o -7 1 1 4.19 184.41 157.35 o -6 1 1 3269.61 3480.19 221.04 o -5 1 1 134.70 281.84 111.73 o -4 1 1 14061.16 15106.47 302.27 o -3 1 1 2729.22 2652.59 136.27 o -2 1 1 1812.04 1987.21 109.97 o -1 1 1 6848.36 5570.01 119.30 o 0 1 1 85.90 59.61 28.10 o 1 1 1 410.79 493.19 47.53 o 2 1 1 730.70 782.35 80.62 o 3 1 1 2715.43 2611.85 134.60 o 4 1 1 3.22 188.30 112.26 o 5 1 1 19.22 50.90 134.52 o 6 1 1 6536.24 8447.07 329.23 o 7 1 1 307.12 198.24 182.98 o 8 1 1 870.22 656.04 287.39 o 9 1 1 2.03 97.16 252.19 o 10 1 1 31.08 193.29 292.09 o 11 1 1 54.20 317.62 315.41 o -11 2 1 15.74 514.59 245.39 o -10 2 1 67.48 314.19 260.02 o -9 2 1 354.94 338.57 234.52 o -8 2 1 697.13 854.76 221.87 o -7 2 1 1227.89 1108.90 212.67 o -6 2 1 112.42 159.36 139.24 o -5 2 1 5383.26 5270.60 225.69 o -4 2 1 5945.27 6469.05 218.85 o -3 2 1 6821.06 6556.12 200.45 o -2 2 1 46662.13 39929.62 415.73 o -1 2 1 21333.29 17674.68 254.57 o 0 2 1 7967.90 6200.05 117.06 o 1 2 1 3656.93 3526.86 126.03 o 2 2 1 1470.31 2007.51 110.50 o 3 2 1 3334.08 3216.74 150.67 o 4 2 1 254.81 665.21 107.13 o 5 2 1 522.90 569.60 137.19 o 6 2 1 434.28 456.03 146.71 o 7 2 1 6899.97 6993.88 337.80 o 8 2 1 4176.84 3704.21 320.88 o 9 2 1 8.96 108.64 234.74 o 10 2 1 2896.70 2329.83 369.02 o 11 2 1 46.90 322.01 322.01 o -11 3 1 79.26 36.37 273.66 o -10 3 1 17.25 296.05 249.03 o -9 3 1 2993.73 2974.64 294.69 o -8 3 1 5183.37 4579.82 328.73 o -7 3 1 4925.37 4872.27 286.41 o -6 3 1 30815.60 26996.88 156.79 o -5 3 1 55.06 120.73 132.98 o -4 3 1 11117.23 10770.95 297.69 o -3 3 1 3019.14 2549.22 154.83 o -2 3 1 112752.94 104944.45 743.73 o -1 3 1 17425.42 13649.31 261.03 o 0 3 1 1246.43 1039.89 252.04 o 1 3 1 3064.92 3502.20 145.76 o 2 3 1 4358.82 4074.38 168.52 o 3 3 1 19202.51 17821.53 346.66 o 4 3 1 13943.50 13655.96 341.09 o 5 3 1 1409.37 1160.56 175.30 o 6 3 1 9294.14 7102.03 150.56 o 7 3 1 1048.05 1147.58 239.98 o 8 3 1 3862.74 4223.67 326.46 o 9 3 1 733.13 549.58 282.33 o 10 3 1 2775.33 2861.63 352.69 o 11 3 1 1398.78 1127.27 340.84 o -10 4 1 172.23 589.02 250.24 o -9 4 1 64.08 29.43 247.54 o -8 4 1 712.81 832.92 253.72 o -7 4 1 6813.03 6764.44 347.93 o -6 4 1 13211.93 12639.97 412.17 o -5 4 1 16698.16 16037.10 420.33 o -4 4 1 12956.72 11669.66 332.90 o -3 4 1 5460.22 5628.13 227.45 o -2 4 1 63698.23 58299.42 614.59 o -1 4 1 1.12 186.43 95.01 o 0 4 1 344.33 791.63 287.29 o 1 4 1 51164.28 47586.89 546.84 o 2 4 1 16426.03 14796.47 327.76 o 3 4 1 11648.23 10765.29 307.26 o 4 4 1 1428.32 1699.67 171.06 o 5 4 1 1756.26 1683.49 203.40 o 6 4 1 446.59 290.37 188.10 o 7 4 1 2524.72 2667.24 250.86 o 8 4 1 18531.57 19334.01 586.95 o 9 4 1 756.17 1199.10 237.94 o 10 4 1 4307.83 3146.43 402.86 o -10 5 1 203.36 193.48 267.50 o -9 5 1 1767.32 1701.36 310.93 o -8 5 1 6376.69 5701.64 378.44 o -7 5 1 3854.23 3705.72 319.61 o -6 5 1 10214.55 10047.84 400.65 o -5 5 1 11464.10 11296.02 388.81 o -4 5 1 37194.64 36426.18 626.83 o -3 5 1 60082.45 59116.31 727.98 o -2 5 1 44894.00 42606.42 581.93 o -1 5 1 1302.25 1080.81 136.86 o 0 5 1 5534.14 4380.02 266.75 o 1 5 1 661.56 717.35 127.03 o 2 5 1 356.19 370.97 140.52 o 3 5 1 1162.92 631.44 170.68 o 4 5 1 40799.76 42918.27 677.06 o 5 5 1 38331.66 38611.68 687.74 o 6 5 1 10102.52 10280.80 402.80 o 7 5 1 165.81 658.37 208.00 o 8 5 1 9651.58 9948.42 496.08 o 9 5 1 10085.70 9076.27 493.63 o 10 5 1 783.44 445.70 323.64 o -9 6 1 902.49 633.47 283.11 o -8 6 1 495.27 754.89 278.01 o -7 6 1 22725.27 21887.96 645.43 o -6 6 1 1347.59 1108.16 265.12 o -5 6 1 1601.29 2079.86 243.34 o -4 6 1 1911.53 2373.90 235.70 o -3 6 1 11217.59 10447.52 359.44 o -2 6 1 3233.49 3024.78 224.46 o -1 6 1 3399.26 3582.35 225.99 o 0 6 1 43734.93 39231.46 584.61 o 1 6 1 107833.74 100509.34 982.84 o 2 6 1 520.36 543.57 164.21 o 3 6 1 5523.09 5524.46 302.14 o 4 6 1 6864.98 7035.70 339.00 o 5 6 1 6730.49 7507.49 360.39 o 6 6 1 7240.16 7836.86 394.50 o 7 6 1 9.88 380.95 238.84 o 8 6 1 3068.91 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18035.05 557.32 o 4 8 1 1891.68 2414.32 282.25 o 5 8 1 7.80 461.52 278.15 o 6 8 1 16818.70 18676.01 689.48 o 7 8 1 8550.37 9102.81 523.38 o 8 8 1 1508.25 1809.15 345.84 o -7 9 1 4698.61 4851.29 472.24 o -6 9 1 160.49 188.79 287.39 o -5 9 1 8.98 118.00 297.09 o -4 9 1 956.80 1331.33 287.51 o -3 9 1 312.44 561.63 251.20 o -2 9 1 16578.05 16261.59 602.21 o -1 9 1 15904.91 16926.84 568.43 o 0 9 1 15277.52 14541.13 392.11 o 1 9 1 5088.72 4864.67 379.72 o 2 9 1 5991.13 6607.63 390.43 o 3 9 1 15509.96 16738.35 597.22 o 4 9 1 6203.67 6094.13 429.29 o 5 9 1 592.04 1200.70 292.90 o 6 9 1 308.30 145.37 321.89 o 7 9 1 546.13 506.51 318.61 o -5 10 1 5667.02 6706.29 502.87 o -4 10 1 37.22 330.15 330.15 o -3 10 1 3147.15 3025.99 367.63 o -2 10 1 17.20 114.70 229.39 o -1 10 1 1126.10 1443.39 307.98 o 0 10 1 2237.10 2537.50 230.42 o 1 10 1 962.94 1101.92 321.82 o 2 10 1 5550.79 5723.94 431.69 o 3 10 1 1938.21 1864.99 355.62 o 4 10 1 6902.71 8254.89 507.49 o 5 10 1 13.88 452.48 285.88 o -3 11 1 67.90 540.14 317.98 o -2 11 1 4841.24 4954.28 469.08 o -1 11 1 383.74 519.94 309.44 o 0 11 1 4433.86 4835.28 329.54 o 1 11 1 0.39 211.90 296.25 o 2 11 1 1694.76 1646.24 375.77 o 3 11 1 115.63 236.12 285.74 o -10 0 2 19003.21 18922.94 671.32 o -8 0 2 63323.94 56695.71 880.63 o -6 0 2 33143.52 30910.95 519.45 o -4 0 2 3143.58 3360.05 154.05 o -2 0 2 750.99 812.97 81.50 o 0 0 2 2166.81 2116.97 244.30 o 2 0 2 311337.69 286082.28 4186.20 o 4 0 2 116716.27 126308.89 904.40 o 6 0 2 26257.53 28610.06 569.16 o 8 0 2 453.91 717.36 289.11 o 10 0 2 7143.77 7760.77 554.00 o -11 1 2 129.59 242.32 291.58 o -10 1 2 9648.96 9949.14 517.39 o -9 1 2 10861.93 9652.20 470.52 o -8 1 2 20013.33 19900.90 550.09 o -7 1 2 1096.14 774.92 199.31 o -6 1 2 74737.76 72846.80 798.29 o -5 1 2 11318.32 11593.08 302.90 o -4 1 2 138891.97 138521.44 876.47 o -3 1 2 96585.08 105337.07 684.87 o -2 1 2 49708.23 58631.85 445.17 o -1 1 2 190560.08 182447.34 2732.88 o 0 1 2 2760.84 3683.84 67.80 o 1 1 2 26364.09 31874.99 274.17 o 2 1 2 42425.48 45851.95 390.07 o 3 1 2 50760.33 52678.31 491.61 o 4 1 2 68938.23 77104.08 683.55 o 5 1 2 30724.40 34814.87 526.17 o 6 1 2 239425.72 233757.48 1485.42 o 7 1 2 1684.88 1722.78 242.30 o 8 1 2 33653.88 35993.34 767.17 o 9 1 2 115.57 194.18 266.49 o 10 1 2 658.22 776.24 310.93 o 11 1 2 2986.08 3680.45 444.38 o -11 2 2 106.02 135.59 267.46 o -10 2 2 10063.84 8595.74 483.33 o -9 2 2 10049.44 9743.64 466.37 o -8 2 2 12390.14 10442.07 426.52 o -7 2 2 7422.36 6913.31 315.56 o -6 2 2 5634.37 5432.04 246.91 o -5 2 2 25129.48 22751.73 427.83 o -4 2 2 14467.81 15514.24 321.97 o -3 2 2 9493.03 10431.07 248.53 o -2 2 2 9841.75 10274.77 218.65 o -1 2 2 172211.84 185670.97 3374.02 o 0 2 2 39642.57 44867.28 689.63 o 1 2 2 28172.47 31278.72 341.42 o 2 2 2 147767.36 139089.17 3150.70 o 3 2 2 232.05 247.03 93.68 o 4 2 2 65419.86 64562.84 638.02 o 5 2 2 43.01 399.38 141.26 o 6 2 2 927.20 855.98 189.63 o 7 2 2 45502.22 45280.55 749.01 o 8 2 2 18571.88 18406.55 566.35 o 9 2 2 1668.76 1186.53 298.08 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