#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207857.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_2207857_Fobs loop_ _publ_author_name 'Yuan, Yan-Qin' 'Guo, Sheng-Rong' 'Shu, Zen-Nian' 'Gu, Yong-Bing' 'Mo, Jian-Jun' _publ_section_title ; 3-Bromomethyl-5-chloro-2-benzothiophene ; _journal_coeditor_code RZ6119 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o77 _journal_page_last o78 _journal_volume 62 _journal_year 2006 _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 96.946 _cell_angle_gamma 90.000 _cell_length_a 7.2891 _cell_length_b 13.6044 _cell_length_c 9.4539 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file rz6119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h61m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.79 _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 97.44 102.79 3.49 o 2 0 0 4902.93 5279.02 123.25 o 3 0 0 11069.14 11341.33 262.97 o 4 0 0 5577.35 5492.34 129.89 o 5 0 0 57.73 68.98 6.09 o 6 0 0 1409.69 1372.14 37.78 o 7 0 0 217.85 201.73 11.73 o 8 0 0 0.68 2.95 6.15 o 1 1 0 1889.36 1992.42 27.09 o 2 1 0 3185.08 3388.48 45.99 o 3 1 0 617.81 643.83 12.55 o 4 1 0 756.28 805.27 15.92 o 5 1 0 1603.21 1700.89 31.30 o 6 1 0 2115.51 2075.49 38.14 o 7 1 0 289.62 273.79 9.36 o 8 1 0 770.60 737.14 18.09 o 0 2 0 2113.13 2158.51 35.80 o 1 2 0 2073.32 2198.98 29.85 o 2 2 0 2326.63 2487.96 29.55 o 3 2 0 4116.14 4378.19 59.74 o 4 2 0 578.71 548.68 11.76 o 5 2 0 651.29 619.89 13.59 o 6 2 0 1445.66 1432.88 27.78 o 7 2 0 108.64 122.42 6.61 o 8 2 0 4.93 8.06 5.17 o 1 3 0 6040.33 6135.74 63.52 o 2 3 0 5185.58 5286.89 61.61 o 3 3 0 2740.28 2911.13 34.98 o 4 3 0 95.98 104.24 3.24 o 5 3 0 1031.97 1036.01 20.41 o 6 3 0 145.27 129.87 6.12 o 7 3 0 62.41 54.28 4.17 o 8 3 0 2.14 7.06 7.09 o 0 4 0 159.91 176.83 3.52 o 1 4 0 771.15 746.77 7.63 o 2 4 0 20.81 31.25 2.97 o 3 4 0 1634.47 1817.98 22.57 o 4 4 0 53.12 60.04 2.51 o 5 4 0 454.66 439.09 8.79 o 6 4 0 57.01 69.79 4.07 o 7 4 0 29.83 30.40 5.19 o 1 5 0 178.50 175.27 3.24 o 2 5 0 447.98 405.93 6.26 o 3 5 0 4099.12 4384.66 52.04 o 4 5 0 31.52 23.25 2.75 o 5 5 0 264.27 247.34 5.63 o 6 5 0 568.76 554.87 11.46 o 7 5 0 81.36 84.58 6.30 o 8 5 0 6.45 5.74 4.43 o 0 6 0 2952.15 3112.73 42.54 o 1 6 0 258.61 237.87 3.03 o 2 6 0 1681.53 1699.34 16.78 o 3 6 0 3623.95 3650.96 43.82 o 4 6 0 68.27 76.14 2.94 o 5 6 0 796.85 795.51 14.47 o 6 6 0 866.27 830.15 18.83 o 7 6 0 8.98 9.16 3.75 o 8 6 0 58.94 71.15 5.93 o 1 7 0 863.12 855.23 8.48 o 2 7 0 2620.22 2646.27 25.61 o 3 7 0 289.54 264.71 5.42 o 4 7 0 179.58 188.21 7.42 o 5 7 0 1627.87 1588.74 21.91 o 6 7 0 433.56 408.79 8.66 o 7 7 0 3.58 3.98 3.91 o 8 7 0 445.75 455.07 12.11 o 0 8 0 8894.60 9014.48 120.68 o 1 8 0 3687.31 3757.41 36.55 o 2 8 0 333.94 371.97 5.18 o 3 8 0 4172.37 4254.80 49.86 o 4 8 0 1566.35 1578.78 18.78 o 5 8 0 78.04 69.47 3.46 o 6 8 0 234.22 217.61 6.64 o 7 8 0 188.44 199.31 13.60 o 1 9 0 2047.01 2185.11 24.43 o 2 9 0 1122.39 1094.56 13.29 o 3 9 0 1.71 0.00 1.81 o 4 9 0 1060.45 1042.52 13.61 o 5 9 0 506.38 523.33 9.81 o 6 9 0 104.67 96.04 6.34 o 7 9 0 287.37 292.01 14.87 o 0 10 0 1224.99 1308.22 25.18 o 1 10 0 6.28 4.87 1.79 o 2 10 0 4.47 5.26 2.16 o 3 10 0 346.68 345.61 6.23 o 4 10 0 596.07 589.73 11.26 o 5 10 0 19.09 14.23 3.15 o 6 10 0 225.18 224.72 9.87 o 7 10 0 265.32 285.85 10.34 o 1 11 0 958.60 987.99 17.11 o 2 11 0 2157.97 2287.85 29.60 o 3 11 0 148.13 145.28 7.71 o 4 11 0 390.81 409.07 8.42 o 5 11 0 65.98 69.62 4.27 o 6 11 0 17.23 16.24 3.86 o 0 12 0 166.95 147.44 7.15 o 1 12 0 41.09 46.98 4.15 o 2 12 0 126.05 128.82 6.54 o 3 12 0 24.60 23.74 3.46 o 4 12 0 5.02 3.92 3.78 o 5 12 0 34.88 31.55 3.98 o 6 12 0 7.03 10.20 3.98 o 1 13 0 28.50 27.82 4.12 o 2 13 0 190.95 192.50 7.44 o 3 13 0 90.95 87.21 5.57 o 4 13 0 0.22 3.51 5.03 o 5 13 0 8.49 5.92 4.40 o 0 14 0 29.84 37.66 7.79 o 1 14 0 18.03 25.48 5.24 o 2 14 0 12.00 5.65 3.97 o 3 14 0 258.79 249.29 11.36 o 4 14 0 3.52 8.05 5.78 o 1 15 0 575.14 586.68 16.81 o 2 15 0 96.11 104.92 8.13 o 3 15 0 60.15 56.14 7.16 o 4 15 0 149.97 145.44 14.77 o 0 16 0 177.02 232.82 16.04 o 1 16 0 145.98 162.44 9.66 o 2 16 0 0.88 0.00 4.58 o -8 1 1 87.45 95.91 4.72 o -7 1 1 196.26 189.91 7.63 o -6 1 1 2447.41 2484.89 44.75 o -5 1 1 134.85 125.44 9.62 o -4 1 1 2757.32 2933.53 50.28 o -3 1 1 3225.31 3370.33 56.64 o -2 1 1 1381.53 1568.04 17.95 o -1 1 1 231.53 224.80 4.41 o 0 1 1 159.88 166.68 2.60 o 1 1 1 4716.88 4892.36 50.60 o 2 1 1 2556.99 2631.94 27.78 o 3 1 1 4.86 7.07 1.27 o 4 1 1 35.28 31.92 1.85 o 5 1 1 1.26 0.28 1.55 o 6 1 1 604.63 571.07 10.95 o 7 1 1 110.07 107.87 7.96 o 8 1 1 32.00 38.55 5.27 o -8 2 1 14.89 18.49 5.61 o -7 2 1 4.12 8.43 4.02 o -6 2 1 440.74 416.78 15.22 o -5 2 1 112.21 114.02 5.14 o -4 2 1 716.16 660.23 13.40 o -3 2 1 76.33 73.94 4.00 o -2 2 1 2561.06 2657.33 26.95 o -1 2 1 2370.83 2415.69 28.48 o 0 2 1 955.63 1066.05 11.51 o 1 2 1 12553.52 11700.38 120.34 o 2 2 1 15010.13 14067.15 132.14 o 3 2 1 34.76 16.55 1.08 o 4 2 1 2511.12 2477.98 30.06 o 5 2 1 6442.03 6270.60 85.67 o 6 2 1 8.20 9.50 2.71 o 7 2 1 106.82 100.27 6.23 o 8 2 1 276.87 246.68 10.08 o -8 3 1 1.90 0.00 4.79 o -7 3 1 1795.05 1795.41 33.36 o -6 3 1 738.13 737.01 13.08 o -5 3 1 11.53 11.53 3.51 o -4 3 1 3017.15 3078.34 52.61 o -3 3 1 4638.26 4766.18 49.17 o -2 3 1 273.05 338.25 5.26 o -1 3 1 16973.68 15188.12 175.34 o 0 3 1 516.08 494.78 5.88 o 1 3 1 1623.81 1752.51 18.83 o 2 3 1 1042.25 1151.74 13.01 o 3 3 1 649.88 574.77 6.55 o 4 3 1 2996.62 3138.34 34.00 o 5 3 1 555.36 527.68 12.66 o 6 3 1 410.29 407.20 9.02 o 7 3 1 857.60 830.80 15.29 o 8 3 1 305.94 282.98 15.36 o -8 4 1 204.83 201.21 19.73 o -7 4 1 60.21 60.68 4.74 o -6 4 1 197.97 197.50 5.28 o -5 4 1 3379.38 3453.48 41.12 o -4 4 1 3813.34 3711.54 39.21 o -3 4 1 2304.92 2528.38 26.91 o -2 4 1 9654.64 9664.36 87.85 o -1 4 1 32858.27 27928.89 322.78 o 0 4 1 3629.80 3757.71 39.34 o 1 4 1 3175.76 3276.52 34.56 o 2 4 1 8757.17 8800.00 91.10 o 3 4 1 3725.91 3759.60 40.04 o 4 4 1 969.68 984.91 12.14 o 5 4 1 1813.57 1806.44 21.05 o 6 4 1 108.61 103.96 5.41 o 7 4 1 226.26 212.46 9.58 o 8 4 1 264.36 257.67 15.50 o -8 5 1 16.24 23.46 4.53 o -7 5 1 516.52 533.73 12.60 o -6 5 1 436.80 427.33 9.51 o -5 5 1 87.34 88.15 6.94 o -4 5 1 1862.25 1894.22 21.12 o -3 5 1 3226.30 3377.95 35.49 o -2 5 1 9.65 9.44 1.37 o -1 5 1 3777.13 3915.50 46.17 o 0 5 1 5511.03 5521.44 57.45 o 1 5 1 1514.46 1550.54 17.14 o 2 5 1 745.15 784.08 9.54 o 3 5 1 4818.96 4971.46 52.56 o 4 5 1 2351.28 2255.74 34.01 o 5 5 1 12.70 8.49 2.19 o 6 5 1 392.20 401.76 11.63 o 7 5 1 1108.63 1102.18 23.95 o 8 5 1 172.69 193.94 13.52 o -8 6 1 211.25 249.32 15.81 o -7 6 1 77.95 91.32 6.81 o -6 6 1 30.44 38.59 4.83 o -5 6 1 592.11 606.43 10.21 o -4 6 1 708.51 727.69 10.94 o -3 6 1 731.31 737.09 10.60 o -2 6 1 1130.35 1084.25 14.35 o -1 6 1 1723.21 1818.95 22.51 o 0 6 1 524.42 563.39 6.63 o 1 6 1 1256.36 1220.12 15.08 o 2 6 1 4173.61 4337.92 41.73 o 3 6 1 206.11 197.65 3.89 o 4 6 1 479.86 465.65 7.11 o 5 6 1 1629.12 1649.36 25.97 o 6 6 1 283.07 269.53 8.09 o 7 6 1 0.50 1.65 4.58 o 8 6 1 57.53 53.16 6.58 o -8 7 1 19.73 19.52 4.78 o -7 7 1 216.12 219.04 9.56 o -6 7 1 93.02 105.56 5.37 o -5 7 1 197.66 182.57 7.42 o -4 7 1 47.50 45.20 3.43 o -3 7 1 3615.39 3689.79 43.62 o -2 7 1 3374.78 3478.11 41.85 o -1 7 1 57.58 68.00 4.16 o 0 7 1 658.93 601.80 6.70 o 1 7 1 4376.67 4584.14 44.09 o 2 7 1 1076.71 1120.33 11.93 o 3 7 1 990.23 1044.73 22.66 o 4 7 1 377.45 375.39 7.35 o 5 7 1 24.40 26.88 3.49 o 6 7 1 58.12 69.21 5.06 o 7 7 1 1.71 0.00 4.87 o -7 8 1 0.03 2.26 3.82 o -6 8 1 56.79 58.68 4.66 o -5 8 1 199.06 192.70 8.41 o -4 8 1 201.33 188.10 5.09 o -3 8 1 516.22 496.38 8.34 o -2 8 1 158.55 166.96 4.24 o -1 8 1 673.17 678.92 10.01 o 0 8 1 273.63 238.95 4.08 o 1 8 1 126.97 140.50 2.56 o 2 8 1 761.38 788.64 14.98 o 3 8 1 68.52 69.96 3.21 o 4 8 1 43.95 36.05 3.75 o 5 8 1 5.39 7.15 3.19 o 6 8 1 13.60 21.14 4.25 o 7 8 1 141.85 142.81 12.36 o -7 9 1 277.04 252.26 8.74 o -6 9 1 198.16 193.41 7.19 o -5 9 1 0.13 0.00 2.54 o -4 9 1 1255.27 1206.91 17.03 o -3 9 1 317.26 309.53 7.80 o -2 9 1 7.51 9.35 2.01 o -1 9 1 2.39 6.17 1.77 o 0 9 1 120.15 115.22 3.20 o 1 9 1 5.41 7.08 1.30 o 2 9 1 139.13 145.26 3.65 o 3 9 1 383.66 378.27 8.73 o 4 9 1 3.32 11.70 5.47 o 5 9 1 101.54 94.74 7.98 o 6 9 1 3.11 0.00 5.14 o 7 9 1 1.38 4.28 4.11 o -7 10 1 21.45 18.66 7.09 o -6 10 1 54.18 50.66 4.26 o -5 10 1 10.84 6.57 3.07 o -4 10 1 30.72 26.41 4.33 o -3 10 1 3.09 17.06 11.39 o -2 10 1 167.77 159.11 5.53 o -1 10 1 302.49 296.33 5.48 o 0 10 1 4.61 8.81 3.48 o 1 10 1 1671.06 1673.35 19.44 o 2 10 1 1595.05 1627.77 18.89 o 3 10 1 12.38 10.68 2.14 o 4 10 1 1170.45 1153.57 16.67 o 5 10 1 475.35 455.04 9.29 o 6 10 1 70.48 64.13 4.90 o 7 10 1 35.65 34.56 4.75 o -6 11 1 475.46 467.19 12.22 o -5 11 1 48.70 50.57 4.93 o -4 11 1 575.80 551.89 12.58 o -3 11 1 306.45 274.51 6.84 o -2 11 1 552.37 535.78 9.65 o -1 11 1 264.65 256.63 7.30 o 0 11 1 1002.39 1004.21 14.67 o 1 11 1 761.62 758.99 14.17 o 2 11 1 90.06 94.39 3.39 o 3 11 1 447.37 426.14 8.21 o 4 11 1 358.67 342.77 7.74 o 5 11 1 40.39 35.86 3.94 o 6 11 1 62.54 72.46 5.22 o -6 12 1 165.00 157.02 7.94 o -5 12 1 594.58 578.09 29.29 o -4 12 1 415.50 428.43 9.30 o -3 12 1 1.26 4.60 2.89 o -2 12 1 1206.42 1217.52 30.19 o -1 12 1 1209.76 1224.75 20.62 o 0 12 1 192.31 194.45 5.71 o 1 12 1 304.82 323.65 8.55 o 2 12 1 610.06 617.56 16.60 o 3 12 1 20.14 17.37 5.53 o 4 12 1 122.67 122.44 5.05 o 5 12 1 340.45 314.50 8.24 o 6 12 1 29.07 33.79 4.87 o -5 13 1 11.97 11.31 4.72 o -4 13 1 13.21 7.57 3.43 o -3 13 1 212.50 215.22 11.05 o -2 13 1 283.38 300.71 9.02 o -1 13 1 301.76 288.66 8.58 o 0 13 1 1060.46 1099.96 19.35 o 1 13 1 531.50 519.64 16.76 o 2 13 1 405.70 425.84 19.84 o 3 13 1 518.13 529.26 18.41 o 4 13 1 839.76 806.49 30.41 o 5 13 1 29.79 37.50 4.17 o -4 14 1 2.25 0.69 7.40 o -3 14 1 34.64 37.27 5.06 o -2 14 1 271.24 277.95 9.90 o -1 14 1 35.30 40.55 4.66 o 0 14 1 6.49 11.10 4.73 o 1 14 1 64.47 71.34 5.39 o 2 14 1 192.11 200.68 22.67 o 3 14 1 46.42 44.53 6.45 o 4 14 1 20.85 21.13 6.42 o -4 15 1 107.51 97.70 15.13 o -3 15 1 142.59 155.08 7.67 o -2 15 1 127.95 140.98 9.96 o -1 15 1 55.30 61.49 6.98 o 0 15 1 210.28 227.91 14.03 o 1 15 1 495.38 539.87 13.04 o 2 15 1 1.69 0.00 5.20 o 3 15 1 97.29 95.43 8.19 o -2 16 1 0.87 5.37 8.84 o -1 16 1 0.23 0.00 5.18 o 0 16 1 41.23 39.28 6.75 o 1 16 1 11.78 15.42 9.07 o 2 16 1 0.20 4.81 6.08 o -8 0 2 17.60 25.19 5.01 o -7 0 2 301.63 326.75 9.97 o -6 0 2 867.45 890.07 17.87 o -5 0 2 1787.17 1824.23 31.45 o -4 0 2 522.62 615.80 12.17 o -3 0 2 5850.81 6326.25 98.70 o -2 0 2 7466.24 7675.06 178.35 o 0 0 2 2179.06 2285.81 38.37 o 1 0 2 10082.29 9682.37 129.24 o 2 0 2 722.75 838.59 12.48 o 3 0 2 6070.79 6227.31 102.68 o 4 0 2 3774.71 3669.04 62.04 o 5 0 2 40.96 40.22 3.39 o 6 0 2 3257.81 3285.25 82.92 o 7 0 2 1077.88 1113.28 34.04 o 8 0 2 22.68 18.42 7.00 o -8 1 2 428.02 445.44 8.92 o -7 1 2 546.98 546.85 9.42 o -6 1 2 314.24 308.47 6.69 o -5 1 2 3732.67 3841.62 43.99 o -4 1 2 4843.04 5407.31 60.41 o -3 1 2 3054.57 3314.57 37.36 o -2 1 2 12260.94 11694.85 322.73 o -1 1 2 11027.54 11091.53 147.71 o 0 1 2 155.99 149.63 3.51 o 1 1 2 6205.24 5986.28 62.02 o 2 1 2 8987.56 8893.02 91.78 o 3 1 2 900.35 962.33 11.27 o 4 1 2 312.15 316.86 5.65 o 5 1 2 357.08 355.63 7.69 o 6 1 2 1552.28 1516.07 34.60 o 7 1 2 68.82 74.44 5.88 o 8 1 2 67.22 69.42 6.74 o -8 2 2 17.78 15.47 5.15 o -7 2 2 25.62 35.00 3.16 o -6 2 2 471.98 480.53 8.22 o -5 2 2 31.52 33.26 2.56 o -4 2 2 2432.20 2662.41 30.73 o -3 2 2 690.66 652.96 10.12 o -2 2 2 553.24 556.27 13.01 o -1 2 2 2762.95 3003.65 40.97 o 0 2 2 34517.79 28021.50 325.87 o 1 2 2 8170.67 7905.67 105.50 o 2 2 2 0.18 3.25 1.89 o 3 2 2 4119.64 4184.95 44.17 o 4 2 2 3541.59 3453.51 37.06 o 5 2 2 717.44 694.25 12.39 o 6 2 2 474.34 449.63 9.71 o 7 2 2 463.55 416.98 12.38 o 8 2 2 100.93 105.41 7.40 o -8 3 2 156.20 165.29 7.24 o -7 3 2 487.25 476.84 13.97 o -6 3 2 13.39 10.81 2.23 o -5 3 2 243.36 267.79 5.22 o -4 3 2 1326.24 1352.25 15.05 o -3 3 2 1493.29 1602.08 23.25 o -2 3 2 207.38 220.36 4.34 o -1 3 2 1971.58 2076.24 22.29 o 0 3 2 7953.64 8397.05 97.13 o 1 3 2 3.07 3.96 0.76 o 2 3 2 1111.33 1237.84 13.95 o 3 3 2 377.34 391.12 4.94 o 4 3 2 256.68 239.14 4.36 o 5 3 2 43.14 41.34 3.14 o 6 3 2 87.47 83.39 4.98 o 7 3 2 32.26 31.12 4.73 o 8 3 2 200.70 211.34 9.67 o -8 4 2 17.16 13.94 4.08 o -7 4 2 13.63 8.45 3.50 o -6 4 2 357.83 353.17 8.68 o -5 4 2 13.72 13.03 1.72 o -4 4 2 512.22 500.87 6.68 o -3 4 2 466.93 506.49 8.37 o -2 4 2 56.87 59.59 1.90 o -1 4 2 2044.69 2150.56 23.21 o 0 4 2 76.66 84.40 2.00 o 1 4 2 0.82 1.07 1.16 o 2 4 2 221.13 234.79 3.86 o 3 4 2 153.09 166.61 3.39 o 4 4 2 15.09 19.95 2.09 o 5 4 2 32.54 28.85 2.65 o 6 4 2 287.44 271.35 15.87 o 7 4 2 2.69 0.96 3.37 o 8 4 2 20.69 17.09 7.82 o -8 5 2 282.90 265.04 10.42 o -7 5 2 764.30 750.73 17.09 o -6 5 2 0.25 0.31 3.23 o -5 5 2 1193.96 1153.34 22.26 o -4 5 2 866.10 795.24 34.57 o -3 5 2 91.17 103.37 4.09 o -2 5 2 485.82 453.84 8.38 o -1 5 2 10.19 12.52 1.48 o 0 5 2 223.90 208.30 3.70 o 1 5 2 10.79 9.92 1.08 o 2 5 2 368.16 384.71 5.53 o 3 5 2 433.33 440.83 6.44 o 4 5 2 149.71 131.78 4.03 o 5 5 2 91.28 91.41 3.88 o 6 5 2 10.07 8.57 2.70 o 7 5 2 7.26 11.04 4.77 o 8 5 2 1.17 0.06 6.63 o -8 6 2 137.61 145.85 8.91 o -7 6 2 2.41 0.00 3.48 o -6 6 2 10.36 6.92 3.09 o -5 6 2 133.12 127.59 5.29 o -4 6 2 96.73 88.74 4.61 o -3 6 2 1352.05 1315.25 25.93 o -2 6 2 953.87 1000.86 13.67 o -1 6 2 280.73 262.03 5.13 o 0 6 2 3988.94 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