#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181183 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226268.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_2226268_Fobs loop_ _publ_author_name 'Xu, Xing Yan' 'Huang, Gang' 'Zeng, Xiang Chao' 'Hu, Fang' _publ_section_title ; 2-Iodo-5-nitrothiophene ; _journal_coeditor_code RZ2440 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1407 _journal_volume 66 _journal_year 2010 _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 105.043 _cell_angle_gamma 90.000 _cell_length_a 9.1953 _cell_length_b 9.7271 _cell_length_c 7.6714 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7834 _cod_data_source_file rz2440Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.85 _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 1133.12 1023.58 35.22 o 2 0 0 58035.28 41956.01 1255.81 o 3 0 0 1691.29 1545.83 53.54 o 4 0 0 14874.36 14709.88 442.83 o 5 0 0 180.51 202.09 14.06 o 6 0 0 16486.14 17627.46 531.11 o 7 0 0 58.35 68.31 12.41 o 8 0 0 9703.18 10276.48 317.20 o 9 0 0 169.24 174.20 16.07 o 10 0 0 3045.48 3296.00 114.16 o 11 0 0 1171.99 1318.45 56.02 o 1 1 0 6.70 9.61 1.80 o 2 1 0 58.52 46.93 3.00 o 3 1 0 7826.19 7290.41 122.22 o 4 1 0 387.67 367.49 17.96 o 5 1 0 4530.58 4627.67 237.25 o 6 1 0 864.22 804.01 24.32 o 7 1 0 2.53 60.98 12.05 o 8 1 0 742.38 740.93 24.56 o 9 1 0 30.64 32.53 15.60 o 10 1 0 26.38 19.75 8.51 o 11 1 0 295.99 282.43 15.84 o 0 2 0 13519.04 14347.41 427.11 o 1 2 0 179.76 198.64 4.42 o 2 2 0 19524.90 19411.26 317.70 o 3 2 0 0.59 2.43 1.34 o 4 2 0 24502.76 24008.70 393.43 o 5 2 0 1422.18 1292.81 34.05 o 6 2 0 8794.69 8402.07 297.94 o 7 2 0 3819.07 3814.45 89.42 o 8 2 0 1143.85 1133.88 33.59 o 9 2 0 448.83 463.97 19.03 o 10 2 0 1445.82 1554.21 84.26 o 11 2 0 4.96 0.76 9.28 o 1 3 0 35997.07 34381.56 750.76 o 2 3 0 4805.23 5046.26 84.18 o 3 3 0 6229.93 6144.30 102.50 o 4 3 0 352.04 349.47 9.36 o 5 3 0 5467.76 5410.08 93.38 o 6 3 0 36.55 46.63 8.57 o 7 3 0 4890.41 4852.65 112.02 o 8 3 0 175.12 167.51 11.57 o 9 3 0 2503.60 2754.93 69.76 o 10 3 0 876.37 947.00 31.97 o 0 4 0 2823.44 3094.11 63.15 o 1 4 0 1093.43 1215.50 18.77 o 2 4 0 697.19 650.54 11.23 o 3 4 0 2334.29 2435.10 42.73 o 4 4 0 3.70 4.50 2.94 o 5 4 0 131.59 149.24 6.72 o 6 4 0 273.36 262.56 11.69 o 7 4 0 11.40 7.19 7.10 o 8 4 0 1002.48 948.78 30.92 o 9 4 0 350.54 333.87 16.96 o 10 4 0 441.14 459.60 20.75 o 1 5 0 18214.61 19554.95 284.95 o 2 5 0 75.06 72.88 3.28 o 3 5 0 17600.41 17817.97 281.51 o 4 5 0 336.40 341.82 9.18 o 5 5 0 15949.16 15824.43 261.77 o 6 5 0 3420.65 3492.53 63.58 o 7 5 0 5012.68 4882.99 87.91 o 8 5 0 1409.63 1398.33 41.16 o 9 5 0 1759.89 1708.98 98.56 o 10 5 0 42.74 39.75 21.04 o 0 6 0 4514.60 5408.07 109.26 o 1 6 0 659.15 681.22 13.16 o 2 6 0 657.95 705.25 12.65 o 3 6 0 707.81 711.34 12.99 o 4 6 0 51.66 61.51 3.74 o 5 6 0 77.29 70.95 4.80 o 6 6 0 766.45 805.82 19.36 o 7 6 0 67.22 66.80 11.11 o 8 6 0 734.09 636.57 68.43 o 9 6 0 187.96 181.65 19.97 o 1 7 0 15210.18 16215.54 242.38 o 2 7 0 580.99 599.50 11.63 o 3 7 0 6098.61 6116.69 88.00 o 4 7 0 707.01 700.92 13.63 o 5 7 0 4456.48 4401.75 65.57 o 6 7 0 436.84 422.80 10.94 o 7 7 0 4364.69 4271.19 94.36 o 8 7 0 244.33 208.85 13.52 o 9 7 0 2357.57 2149.51 84.97 o 0 8 0 6463.18 7268.32 228.09 o 1 8 0 210.35 196.82 6.08 o 2 8 0 6182.02 6534.73 93.98 o 3 8 0 180.49 175.44 7.37 o 4 8 0 7625.03 7689.30 125.15 o 5 8 0 290.74 268.57 9.43 o 6 8 0 3771.04 3844.97 67.41 o 7 8 0 1077.94 1103.00 25.39 o 8 8 0 933.17 965.80 24.44 o 1 9 0 1596.08 1711.40 32.32 o 2 9 0 3.29 -1.49 4.23 o 3 9 0 2880.22 2852.29 50.40 o 4 9 0 3.60 3.27 4.61 o 5 9 0 1248.68 1215.97 25.70 o 6 9 0 3.18 1.07 6.04 o 7 9 0 269.88 266.05 16.66 o 0 10 0 11796.92 12747.45 341.55 o 1 10 0 46.69 28.28 7.23 o 2 10 0 8604.72 8840.63 214.86 o 3 10 0 94.99 77.71 14.64 o 4 10 0 6049.68 6059.71 101.33 o 5 10 0 185.63 179.94 8.84 o 6 10 0 4147.18 4124.24 91.86 o 1 11 0 581.43 632.28 19.93 o 2 11 0 46.09 19.00 7.81 o 3 11 0 102.38 58.86 13.12 o 4 11 0 8.95 -3.31 10.99 o 5 11 0 219.63 213.32 17.96 o 1 12 0 6.68 4.02 12.29 o 2 12 0 3195.18 3149.46 96.79 o -11 1 1 541.99 593.27 23.63 o -10 1 1 3143.33 3410.37 83.23 o -9 1 1 578.13 594.84 21.89 o -8 1 1 6107.42 6230.30 153.40 o -7 1 1 222.47 214.28 23.81 o -6 1 1 9417.60 8713.45 618.81 o -5 1 1 598.06 549.91 17.26 o -4 1 1 21479.63 21503.34 422.05 o -3 1 1 31.54 21.66 3.80 o -2 1 1 14012.17 13693.23 333.52 o -1 1 1 70.14 67.33 3.72 o 0 1 1 10745.14 9968.33 408.39 o 1 1 1 96.69 93.52 5.44 o 2 1 1 27685.64 24578.99 517.29 o 3 1 1 1046.85 1068.15 27.20 o 4 1 1 13695.92 12911.70 406.79 o 5 1 1 563.13 513.07 17.88 o 6 1 1 8325.92 8196.46 473.44 o 7 1 1 782.24 768.24 24.92 o 8 1 1 5139.21 5095.68 117.12 o 9 1 1 1102.79 1120.47 44.14 o 10 1 1 2157.59 2236.19 58.87 o -11 2 1 1028.35 1124.95 35.79 o -10 2 1 467.57 539.74 21.67 o -9 2 1 3454.76 3696.36 88.44 o -8 2 1 161.28 169.90 11.02 o -7 2 1 2942.02 2914.92 190.92 o -6 2 1 719.43 799.19 31.97 o -5 2 1 2471.18 2362.55 51.88 o -4 2 1 962.42 1004.93 17.03 o -3 2 1 6192.46 6272.47 94.13 o -2 2 1 53.83 56.15 2.36 o -1 2 1 6100.68 6668.05 93.68 o 0 2 1 28.57 27.27 1.16 o 1 2 1 7039.17 7472.65 123.14 o 2 2 1 706.14 727.99 14.35 o 3 2 1 3310.72 2971.47 131.77 o 4 2 1 1717.34 1756.19 94.96 o 5 2 1 2964.38 2761.04 65.26 o 6 2 1 307.99 309.43 13.69 o 7 2 1 4890.46 4974.01 266.92 o 8 2 1 692.08 723.10 28.72 o 9 2 1 1961.41 1965.91 52.81 o 10 2 1 679.68 813.81 28.41 o -11 3 1 351.65 375.13 18.87 o -10 3 1 1758.45 1835.29 50.31 o -9 3 1 83.37 61.91 9.97 o -8 3 1 3099.42 3103.03 153.11 o -7 3 1 7.17 2.33 5.42 o -6 3 1 2356.69 2298.02 53.06 o -5 3 1 44.81 47.48 5.05 o -4 3 1 5138.19 5059.94 74.24 o -3 3 1 26.27 28.76 3.38 o -2 3 1 11818.98 12367.67 202.55 o -1 3 1 5.07 2.68 1.39 o 0 3 1 12873.69 14580.04 202.13 o 1 3 1 73.47 83.67 2.53 o 2 3 1 7897.36 8517.37 141.01 o 3 3 1 113.34 118.62 4.71 o 4 3 1 2950.48 2820.82 50.62 o 5 3 1 0.89 1.21 4.49 o 6 3 1 3946.07 3950.74 130.36 o 7 3 1 57.93 47.76 9.14 o 8 3 1 2909.37 3113.71 77.55 o 9 3 1 520.89 537.67 22.02 o 10 3 1 655.11 678.49 26.03 o -10 4 1 237.57 225.30 14.13 o -9 4 1 4014.04 3877.95 229.10 o -7 4 1 8671.26 8568.65 146.88 o -6 4 1 425.24 389.43 17.32 o -5 4 1 18482.96 18280.27 301.10 o -4 4 1 35.78 38.56 5.16 o -3 4 1 23793.07 23811.56 388.90 o -2 4 1 2327.27 2568.77 37.52 o -1 4 1 16374.18 18980.34 262.80 o 0 4 1 1061.83 1219.51 18.81 o 1 4 1 24789.71 25377.92 490.85 o 2 4 1 272.59 278.00 6.12 o 3 4 1 26019.95 27122.44 443.30 o 4 4 1 817.64 795.89 17.39 o 5 4 1 12344.54 12321.13 206.35 o 6 4 1 524.56 502.02 18.49 o 7 4 1 6363.57 6336.35 175.44 o 8 4 1 445.86 480.85 20.93 o 9 4 1 2408.67 2648.90 93.78 o 10 4 1 233.91 236.64 15.96 o -10 5 1 68.27 57.67 17.25 o -9 5 1 9.31 5.91 11.94 o -8 5 1 28.65 18.93 6.63 o -7 5 1 272.42 278.08 10.72 o -6 5 1 795.94 768.47 18.27 o -5 5 1 49.00 57.91 5.08 o -4 5 1 202.81 202.64 9.52 o -3 5 1 1142.90 1190.11 19.15 o -2 5 1 101.03 111.21 3.63 o -1 5 1 37.51 30.66 2.45 o 0 5 1 260.20 290.88 6.40 o 1 5 1 1158.09 1253.00 23.39 o 2 5 1 136.24 145.21 4.39 o 3 5 1 239.33 240.59 6.18 o 4 5 1 983.46 968.95 20.42 o 5 5 1 321.23 300.58 9.85 o 6 5 1 155.21 134.70 9.21 o 7 5 1 12.46 15.18 7.06 o 8 5 1 90.36 77.72 12.41 o 9 5 1 259.62 236.83 16.20 o 10 5 1 1.49 -9.93 17.02 o -10 6 1 783.65 722.10 40.54 o -9 6 1 4878.03 4467.20 152.57 o -8 6 1 10.06 15.41 7.79 o -7 6 1 4296.32 4313.67 93.67 o -6 6 1 191.26 187.08 14.60 o -5 6 1 7440.13 7153.76 121.43 o -4 6 1 483.46 445.63 9.32 o -3 6 1 16323.57 15872.69 221.05 o -2 6 1 386.37 414.93 8.42 o -1 6 1 16631.96 18033.18 250.47 o 0 6 1 385.07 424.34 8.66 o 1 6 1 18085.71 18328.79 300.83 o 2 6 1 1136.30 1127.65 18.66 o 3 6 1 10998.04 10989.69 154.56 o 4 6 1 21.99 25.39 5.22 o 5 6 1 5468.89 5557.85 111.30 o 6 6 1 84.08 90.77 8.24 o 7 6 1 6412.66 6478.36 146.90 o 8 6 1 943.19 971.78 49.34 o 9 6 1 3803.34 3983.06 99.60 o -9 7 1 76.92 70.42 22.34 o -8 7 1 1053.27 994.69 30.40 o -7 7 1 634.91 677.78 22.13 o -6 7 1 2807.80 2829.47 63.79 o -5 7 1 182.59 175.94 7.04 o -4 7 1 4554.38 4581.51 76.04 o -3 7 1 1575.79 1557.37 28.67 o -2 7 1 2466.65 2703.78 40.81 o -1 7 1 102.15 96.89 4.20 o 0 7 1 2069.28 2363.97 36.08 o 1 7 1 1927.22 1958.29 36.01 o 2 7 1 5317.31 5565.53 80.28 o 3 7 1 23.65 29.08 6.45 o 4 7 1 3849.00 3910.47 58.54 o 5 7 1 1032.92 1107.41 20.49 o 6 7 1 1662.53 1643.11 29.01 o 7 7 1 179.18 201.33 10.45 o 8 7 1 257.04 214.03 21.51 o -8 8 1 722.53 749.82 25.74 o -7 8 1 2051.17 2014.68 49.74 o -6 8 1 805.69 748.42 29.93 o -5 8 1 3239.54 3188.87 55.67 o -4 8 1 78.79 64.32 5.38 o -3 8 1 1484.49 1534.24 29.00 o -2 8 1 423.92 434.20 11.38 o -1 8 1 585.45 637.94 14.58 o 0 8 1 185.89 185.31 5.92 o 1 8 1 1277.58 1376.05 36.81 o 2 8 1 206.26 184.94 6.02 o 3 8 1 3322.48 3355.25 50.80 o 4 8 1 758.73 762.25 15.31 o 5 8 1 2949.84 2966.79 56.46 o 6 8 1 1339.38 1409.44 26.03 o 7 8 1 552.15 552.00 17.54 o 8 8 1 167.58 149.48 12.49 o -8 9 1 4249.81 4367.28 98.71 o -7 9 1 83.88 83.99 27.54 o -6 9 1 2601.92 2540.15 59.55 o -5 9 1 108.76 98.69 8.10 o -4 9 1 5822.03 5593.44 117.11 o -3 9 1 528.51 511.10 15.14 o -2 9 1 11260.09 11892.70 190.30 o -1 9 1 0.19 0.26 4.22 o 0 9 1 11886.60 11921.71 277.92 o 1 9 1 616.40 629.49 18.85 o 2 9 1 7771.23 7795.42 126.96 o 3 9 1 423.27 386.38 9.85 o 4 9 1 3212.35 3162.33 52.22 o 5 9 1 39.65 36.85 8.52 o 6 9 1 4699.17 4932.40 85.71 o 7 9 1 64.77 67.14 18.56 o -6 10 1 181.81 174.86 15.95 o -5 10 1 311.95 301.14 13.90 o -4 10 1 105.13 102.72 8.65 o -3 10 1 7.71 25.44 20.45 o -2 10 1 433.83 441.69 16.23 o -1 10 1 732.82 818.45 23.87 o 0 10 1 267.40 263.51 12.71 o 1 10 1 21.90 20.45 5.91 o 2 10 1 330.55 305.47 19.62 o 3 10 1 412.04 393.54 14.46 o 4 10 1 141.39 139.19 9.52 o 5 10 1 13.09 10.57 8.19 o 6 10 1 149.07 114.34 23.81 o -5 11 1 129.66 144.28 12.29 o -4 11 1 6347.54 6300.44 146.84 o -3 11 1 184.49 201.93 14.00 o -2 11 1 3275.23 3377.36 78.95 o -1 11 1 16.31 13.47 9.69 o 0 11 1 2900.48 3038.37 92.54 o 1 11 1 157.44 147.49 14.06 o 2 11 1 6338.20 6366.63 178.34 o 3 11 1 86.25 45.38 13.35 o 4 11 1 6842.61 6972.04 138.05 o -2 12 1 197.98 211.07 18.20 o -1 12 1 1543.76 1559.90 55.43 o 0 12 1 110.44 99.27 16.66 o 1 12 1 1194.87 1197.31 45.38 o 2 12 1 596.60 568.11 28.72 o -11 0 2 157.88 170.42 18.79 o -10 0 2 5433.37 6017.88 195.95 o -9 0 2 1.51 2.84 10.28 o -8 0 2 10331.39 10034.80 310.35 o -7 0 2 48.28 30.73 9.10 o -6 0 2 10321.14 9859.06 300.54 o -5 0 2 498.06 479.23 20.92 o -4 0 2 23161.63 22681.55 444.96 o -3 0 2 673.68 644.84 15.86 o -2 0 2 125210.29 111497.23 4342.88 o -1 0 2 1082.76 1123.96 20.66 o 0 0 2 77145.62 55084.01 1639.79 o 1 0 2 3140.26 3022.76 93.25 o 2 0 2 15543.53 15336.95 457.96 o 3 0 2 484.63 505.94 22.10 o 4 0 2 19145.23 18770.52 563.61 o 5 0 2 235.31 255.28 17.73 o 6 0 2 13680.25 13808.26 422.74 o 7 0 2 210.53 225.14 18.20 o 8 0 2 4964.35 5065.56 166.28 o 9 0 2 1402.67 1526.45 61.81 o 10 0 2 972.76 1026.89 47.27 o -11 1 2 1.61 -7.88 9.30 o -10 1 2 296.17 285.89 15.33 o -9 1 2 27.20 28.85 8.22 o -8 1 2 849.15 765.88 40.18 o -7 1 2 1861.77 1712.36 43.87 o -6 1 2 62.21 70.44 8.39 o -5 1 2 5327.14 5327.64 102.74 o -4 1 2 324.28 266.57 10.37 o -3 1 2 484.53 422.88 7.87 o -2 1 2 20.00 19.05 1.57 o -1 1 2 102.17 120.45 2.95 o 0 1 2 2.54 -1.54 2.35 o 1 1 2 5748.32 5693.53 98.52 o 2 1 2 466.60 461.00 13.40 o 3 1 2 6991.97 7117.45 154.21 o 4 1 2 529.40 473.68 18.32 o 5 1 2 156.32 147.94 9.27 o 6 1 2 1246.77 1172.70 34.00 o 7 1 2 146.19 130.19 10.31 o 8 1 2 0.19 1.45 6.98 o 9 1 2 258.31 261.17 14.59 o 10 1 2 62.26 65.53 11.32 o -11 2 2 83.52 76.85 12.40 o -10 2 2 734.35 728.53 65.71 o -9 2 2 1898.80 1928.57 196.24 o -8 2 2 4087.02 3447.10 210.25 o -7 2 2 1326.64 1077.75 136.74 o -6 2 2 15596.99 15365.97 356.04 o -5 2 2 17.50 18.35 4.88 o -4 2 2 14925.34 14434.83 233.25 o -3 2 2 16.68 23.38 2.06 o -2 2 2 10763.08 11453.95 188.56 o -1 2 2 107.57 120.48 4.42 o 0 2 2 15468.55 14978.73 491.89 o 1 2 2 98.64 112.88 6.21 o 2 2 2 25375.26 23368.87 679.79 o 3 2 2 1053.88 969.72 33.09 o 4 2 2 13702.02 14193.03 302.72 o 5 2 2 5243.12 5268.38 118.21 o 6 2 2 1711.59 1761.45 47.69 o 7 2 2 1334.05 1367.36 39.29 o 8 2 2 1446.06 1470.96 49.22 o 9 2 2 18.09 17.41 9.30 o 10 2 2 2031.60 2278.25 61.53 o -11 3 2 1447.30 1564.27 66.66 o -10 3 2 129.15 122.44 19.85 o -9 3 2 2934.89 2686.06 96.67 o -8 3 2 7.14 6.76 6.68 o -7 3 2 3935.77 3864.86 85.20 o -6 3 2 77.64 73.86 4.05 o -5 3 2 4001.39 3888.31 58.43 o -4 3 2 2022.12 1962.94 44.42 o -3 3 2 19178.07 18229.72 1012.59 o -2 3 2 269.80 286.04 6.29 o -1 3 2 35427.93 38560.09 603.72 o 0 3 2 4961.88 5307.19 74.59 o 1 3 2 8462.33 8456.83 118.35 o 2 3 2 1122.57 1096.76 32.12 o 3 3 2 5166.57 4836.19 106.29 o 4 3 2 74.81 77.87 8.86 o 5 3 2 6303.42 6180.76 141.05 o 6 3 2 234.69 253.57 12.57 o 7 3 2 3461.27 3845.89 126.99 o 8 3 2 987.18 1044.69 33.93 o 9 3 2 1312.99 1452.09 43.97 o 10 3 2 1144.26 1333.84 41.84 o -11 4 2 299.69 297.82 26.00 o -10 4 2 659.91 583.94 34.39 o -9 4 2 4.50 3.31 11.94 o -8 4 2 332.85 287.48 13.26 o -7 4 2 1.29 0.97 4.06 o -6 4 2 13.88 12.86 4.05 o -5 4 2 1123.75 1116.20 19.37 o -4 4 2 395.13 345.68 9.15 o -3 4 2 1181.21 1213.31 19.07 o -2 4 2 2403.16 2554.92 49.40 o -1 4 2 385.24 408.70 7.38 o 0 4 2 1083.64 1048.66 16.45 o 1 4 2 2578.13 2730.88 42.15 o 2 4 2 3.53 5.96 2.10 o 3 4 2 470.41 473.10 14.73 o 4 4 2 121.26 125.97 7.49 o 5 4 2 6.81 3.55 4.85 o 6 4 2 1076.75 1077.78 31.58 o 7 4 2 285.40 282.78 14.66 o 8 4 2 724.80 709.80 26.65 o 9 4 2 855.17 924.21 33.00 o -10 5 2 411.89 383.74 28.01 o -9 5 2 2626.42 2433.83 59.48 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