#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216829.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_2216829_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' _publ_section_title ; 1-Bromomethyl-2-iodobenzene ; _journal_coeditor_code XU2334 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4753 _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 114.777 _cell_angle_gamma 90.000 _cell_length_a 8.7569 _cell_length_b 12.0237 _cell_length_c 8.5351 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file xu2334Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ln214 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.81 _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 57066.20 56636.80 920.21 o 3 0 0 23577.95 23093.54 324.94 o 4 0 0 8573.45 8355.13 111.37 o 5 0 0 13143.90 13483.34 175.48 o 6 0 0 88.68 86.92 10.16 o 7 0 0 823.46 812.55 21.17 o 8 0 0 3.25 5.74 9.57 o 9 0 0 6.36 12.30 16.57 o 10 0 0 415.64 373.96 35.79 o 2 1 0 10438.98 10358.20 114.44 o 3 1 0 452.08 426.69 9.51 o 4 1 0 3891.11 3742.11 35.16 o 5 1 0 4949.93 5006.84 43.88 o 6 1 0 34.78 39.57 4.91 o 7 1 0 1229.37 1216.83 21.95 o 8 1 0 546.62 542.55 12.99 o 9 1 0 50.30 37.19 8.32 o 10 1 0 449.61 416.89 34.73 o 1 2 0 779.33 764.02 12.28 o 2 2 0 17311.39 16494.33 164.08 o 3 2 0 1516.30 1586.38 19.27 o 4 2 0 15676.36 15106.43 133.69 o 5 2 0 104.82 94.83 6.46 o 6 2 0 12047.51 12162.44 106.79 o 7 2 0 3976.84 4088.49 50.45 o 8 2 0 3758.37 3830.15 74.50 o 9 2 0 3243.99 3426.82 79.21 o 10 2 0 76.95 75.10 18.33 o 1 3 0 2916.66 3227.89 35.36 o 2 3 0 1046.26 1039.79 12.68 o 3 3 0 317.20 341.80 9.08 o 4 3 0 957.05 906.19 17.51 o 5 3 0 1423.63 1414.57 23.77 o 6 3 0 59.26 61.30 7.15 o 7 3 0 203.04 186.25 9.85 o 8 3 0 43.01 39.65 10.20 o 9 3 0 0.53 -0.85 13.17 o 10 3 0 119.32 83.12 17.65 o 0 4 0 33231.61 32738.13 408.60 o 1 4 0 2309.72 2285.43 23.17 o 2 4 0 18943.09 18522.31 190.99 o 3 4 0 4825.22 4735.51 43.30 o 4 4 0 8492.72 8043.58 78.73 o 5 4 0 4056.04 4003.13 45.75 o 6 4 0 1885.55 1950.73 30.12 o 7 4 0 1153.09 1148.40 27.02 o 8 4 0 288.63 306.87 16.88 o 9 4 0 371.84 366.16 23.44 o 1 5 0 3.29 -1.77 2.16 o 2 5 0 420.29 494.91 11.28 o 3 5 0 67.24 89.31 3.90 o 4 5 0 119.77 129.60 7.38 o 5 5 0 113.17 130.61 7.13 o 6 5 0 61.72 58.26 8.30 o 7 5 0 81.85 76.13 9.78 o 8 5 0 21.39 15.31 8.28 o 9 5 0 3.50 15.52 17.66 o 0 6 0 29518.04 29245.99 354.64 o 1 6 0 214.34 201.03 4.56 o 2 6 0 17889.03 17715.72 200.75 o 3 6 0 4014.84 4065.37 45.47 o 4 6 0 7429.29 7374.71 65.61 o 5 6 0 2202.04 2259.56 32.50 o 6 6 0 1757.71 1775.46 31.60 o 7 6 0 597.25 587.69 21.22 o 8 6 0 329.22 316.46 17.84 o 9 6 0 328.47 332.46 25.54 o 1 7 0 1862.46 1814.55 24.44 o 2 7 0 2120.67 2158.03 29.33 o 3 7 0 4.94 20.43 5.80 o 4 7 0 1075.74 1040.56 18.82 o 5 7 0 1500.77 1553.16 29.26 o 6 7 0 244.09 242.87 14.52 o 7 7 0 540.24 529.63 21.16 o 8 7 0 147.50 129.79 14.46 o 9 7 0 5.87 -0.94 15.79 o 0 8 0 2459.35 2473.21 39.78 o 1 8 0 14.07 18.87 4.74 o 2 8 0 5884.18 5758.34 56.04 o 3 8 0 270.41 261.37 7.93 o 4 8 0 6793.14 6897.52 93.46 o 5 8 0 325.20 323.60 13.63 o 6 8 0 4683.86 4890.00 95.71 o 7 8 0 2202.24 2366.68 67.84 o 8 8 0 1390.59 1345.63 51.03 o 1 9 0 2782.90 2831.22 36.98 o 2 9 0 2874.83 3049.51 48.97 o 3 9 0 285.16 285.60 8.51 o 4 9 0 1656.48 1734.56 36.93 o 5 9 0 885.91 747.23 31.09 o 6 9 0 192.60 174.64 19.12 o 7 9 0 522.17 523.54 27.01 o 8 9 0 148.98 193.88 28.03 o 0 10 0 15250.31 16519.29 324.96 o 1 10 0 377.23 376.99 16.16 o 2 10 0 6877.46 7321.27 120.29 o 3 10 0 2724.35 2785.35 52.70 o 4 10 0 1268.07 1254.53 27.27 o 5 10 0 1944.56 1941.01 48.32 o 6 10 0 94.37 77.69 14.60 o 7 10 0 236.59 227.95 25.94 o 1 11 0 707.09 631.88 19.03 o 2 11 0 1032.04 997.04 28.69 o 3 11 0 76.48 42.54 12.19 o 4 11 0 477.60 462.46 21.00 o 5 11 0 389.62 442.62 39.70 o 6 11 0 0.28 -17.06 21.26 o 7 11 0 301.83 272.63 32.57 o 0 12 0 1449.07 1563.16 51.48 o 1 12 0 2.60 -1.23 7.67 o 2 12 0 2239.57 2269.47 69.74 o 3 12 0 2.04 14.45 12.22 o 4 12 0 2131.28 2195.01 79.11 o 5 12 0 61.09 58.29 21.13 o 6 12 0 1154.99 1155.43 60.15 o 1 13 0 198.06 232.77 20.29 o 2 13 0 45.31 42.11 14.06 o 3 13 0 20.15 11.74 13.04 o 4 13 0 45.60 23.48 26.20 o 5 13 0 49.55 71.27 20.19 o 0 14 0 1409.09 1595.67 129.82 o 1 14 0 56.27 31.35 25.48 o 2 14 0 1247.83 1293.62 86.44 o 3 14 0 162.61 185.20 27.80 o 4 14 0 918.01 860.08 67.08 o 1 15 0 12.08 9.21 70.80 o 2 15 0 30.36 57.48 49.42 o -10 1 1 1441.32 1476.02 48.94 o -9 1 1 2.21 -4.62 6.58 o -8 1 1 3628.00 3732.97 53.32 o -7 1 1 1183.93 1225.73 23.74 o -6 1 1 7006.93 6995.07 72.00 o -5 1 1 5927.43 5928.48 52.60 o -4 1 1 8161.50 7887.75 71.86 o -3 1 1 10982.01 10625.11 109.24 o -2 1 1 8589.90 7963.06 73.03 o -1 1 1 8636.03 7796.33 140.41 o 1 1 1 13796.14 12964.77 126.05 o 2 1 1 5366.08 5088.47 46.23 o 3 1 1 14656.61 13794.58 123.63 o 4 1 1 2579.44 2567.25 32.54 o 5 1 1 11227.74 11408.13 101.83 o 6 1 1 80.30 103.75 7.29 o 7 1 1 4607.76 4850.02 66.67 o 8 1 1 185.63 171.13 13.06 o 9 1 1 892.48 906.59 34.71 o -10 2 1 17.83 16.87 13.70 o -9 2 1 813.10 742.16 25.71 o -8 2 1 57.05 62.28 9.32 o -7 2 1 746.24 738.67 13.79 o -6 2 1 948.33 940.56 14.25 o -5 2 1 363.67 377.40 9.36 o -4 2 1 357.91 327.24 6.80 o -3 2 1 2734.25 2701.54 24.05 o -2 2 1 370.54 385.14 5.51 o -1 2 1 2754.97 2701.56 33.73 o 0 2 1 3338.49 3362.92 39.39 o 1 2 1 1402.57 1408.52 15.00 o 2 2 1 2387.22 2370.41 22.66 o 3 2 1 2364.66 2331.06 21.03 o 4 2 1 137.69 145.00 5.43 o 5 2 1 506.31 494.25 15.62 o 6 2 1 905.92 902.64 15.97 o 7 2 1 98.98 107.85 11.17 o 8 2 1 675.51 639.56 21.41 o 9 2 1 264.47 300.13 24.29 o -10 3 1 141.90 118.73 19.34 o -9 3 1 1.77 -2.54 10.47 o -8 3 1 1218.98 1157.82 30.02 o -7 3 1 1038.66 1050.05 21.46 o -6 3 1 6241.95 6233.66 79.70 o -5 3 1 385.01 428.14 10.36 o -4 3 1 29497.45 29464.18 259.62 o -3 3 1 3756.41 3454.35 32.35 o -2 3 1 46194.05 47474.45 457.84 o -1 3 1 41312.27 41667.51 446.23 o 0 3 1 13618.67 13224.85 115.40 o 1 3 1 48094.69 48014.23 456.51 o 2 3 1 6.37 12.11 2.67 o 3 3 1 24291.79 24046.96 216.96 o 4 3 1 2426.83 2546.83 26.13 o 5 3 1 3450.08 3329.05 37.89 o 6 3 1 602.76 646.04 15.34 o 7 3 1 594.19 580.61 17.47 o 8 3 1 26.84 18.96 9.21 o 9 3 1 766.42 763.31 35.66 o -10 4 1 71.95 59.68 22.34 o -9 4 1 1242.11 1247.90 45.64 o -8 4 1 136.51 137.09 13.88 o -7 4 1 960.94 947.84 20.39 o -6 4 1 2856.60 2925.23 38.33 o -5 4 1 804.32 787.99 13.25 o -4 4 1 1806.80 1795.17 20.54 o -3 4 1 3643.82 3448.29 33.48 o -2 4 1 1847.25 1903.49 23.67 o -1 4 1 5948.99 5861.35 55.23 o 0 4 1 12523.72 12636.51 134.08 o 1 4 1 192.66 190.14 7.21 o 2 4 1 3995.19 3947.82 37.07 o 3 4 1 3697.64 3650.85 34.82 o 4 4 1 589.45 661.56 12.02 o 5 4 1 1877.30 1884.13 28.26 o 6 4 1 1510.93 1514.75 30.37 o 7 4 1 64.32 69.81 8.23 o 8 4 1 939.09 872.34 30.37 o 9 4 1 556.30 507.89 29.85 o -10 5 1 2443.16 2582.73 80.10 o -9 5 1 0.38 3.92 10.65 o -8 5 1 5368.18 5749.29 107.65 o -7 5 1 2824.91 2860.25 46.33 o -6 5 1 6703.40 6840.70 87.27 o -5 5 1 7764.01 7921.00 91.11 o -4 5 1 960.96 893.85 13.92 o -3 5 1 8526.25 8384.27 80.80 o -2 5 1 131.48 119.18 7.99 o -1 5 1 3253.91 3187.89 31.32 o 0 5 1 6565.71 6610.25 58.42 o 1 5 1 3243.13 3304.92 33.85 o 2 5 1 12951.79 12996.98 127.97 o 3 5 1 5118.09 4995.92 51.44 o 4 5 1 6353.86 6359.32 70.40 o 5 5 1 12407.13 12733.80 156.82 o 6 5 1 113.00 125.86 9.81 o 7 5 1 7547.60 8102.28 149.24 o 8 5 1 411.19 374.48 23.35 o 9 5 1 1181.75 1109.76 52.75 o -9 6 1 485.23 507.01 27.97 o -8 6 1 187.76 166.04 19.28 o -7 6 1 307.10 322.00 18.86 o -6 6 1 2117.68 2119.50 35.29 o -5 6 1 1226.84 1247.62 19.51 o -4 6 1 1324.22 1288.19 17.75 o -3 6 1 3347.45 3321.50 32.79 o -2 6 1 1006.51 1026.63 17.17 o -1 6 1 3881.63 3958.91 36.72 o 0 6 1 8140.90 8356.64 76.28 o 1 6 1 21.37 16.61 4.43 o 2 6 1 2781.28 2877.78 33.76 o 3 6 1 2332.42 2342.44 27.82 o 4 6 1 95.16 100.02 6.95 o 5 6 1 1493.12 1462.52 29.27 o 6 6 1 490.68 490.47 17.28 o 7 6 1 2.91 -4.35 7.53 o 8 6 1 406.25 393.59 23.60 o 9 6 1 244.35 198.48 46.84 o -9 7 1 1.81 19.46 17.51 o -8 7 1 587.77 552.46 22.20 o -7 7 1 165.36 147.01 11.97 o -6 7 1 2565.14 2631.71 43.92 o -5 7 1 5.13 20.95 6.44 o -4 7 1 10474.53 10657.31 106.64 o -3 7 1 3029.92 2931.11 29.03 o -2 7 1 16069.06 16103.45 159.61 o -1 7 1 14538.62 14552.18 128.88 o 0 7 1 4622.95 4405.83 39.12 o 1 7 1 18180.86 17996.87 160.04 o 2 7 1 72.17 53.01 6.50 o 3 7 1 10707.39 10677.31 108.60 o 4 7 1 421.30 441.53 11.45 o 5 7 1 1406.89 1407.43 28.24 o 6 7 1 112.23 93.49 12.70 o 7 7 1 335.20 370.09 23.76 o 8 7 1 0.72 5.28 16.04 o -9 8 1 72.04 79.24 20.50 o -8 8 1 55.62 63.73 15.73 o -7 8 1 140.08 109.83 10.01 o -6 8 1 285.62 253.49 14.60 o -5 8 1 306.72 310.69 11.52 o -4 8 1 262.64 261.54 9.94 o -3 8 1 536.29 519.63 12.55 o -2 8 1 9.72 12.30 3.81 o -1 8 1 270.75 270.30 8.42 o 0 8 1 629.26 631.59 11.12 o 1 8 1 121.54 117.17 4.98 o 2 8 1 170.33 175.64 9.24 o 3 8 1 824.06 848.36 18.42 o 4 8 1 2.75 15.80 5.65 o 5 8 1 212.36 194.57 11.87 o 6 8 1 63.98 63.78 12.03 o 7 8 1 1.31 5.88 13.99 o 8 8 1 137.55 146.84 27.81 o -8 9 1 1093.92 1065.59 50.62 o -7 9 1 93.11 90.98 19.23 o -6 9 1 2366.46 2451.83 51.91 o -5 9 1 887.97 885.52 21.19 o -4 9 1 3806.13 3953.79 54.34 o -3 9 1 1405.47 1421.94 26.38 o -2 9 1 2702.55 2705.00 36.96 o -1 9 1 2581.43 2576.10 35.33 o 0 9 1 2222.62 2257.84 31.07 o 1 9 1 4245.85 4291.83 70.52 o 2 9 1 571.06 560.25 25.85 o 3 9 1 4020.41 4147.96 68.66 o 4 9 1 129.12 121.34 11.37 o 5 9 1 3724.60 3876.71 90.34 o 6 9 1 0.03 19.24 12.22 o 7 9 1 1208.37 1362.42 63.09 o -8 10 1 1.61 15.24 23.92 o -7 10 1 0.86 12.36 12.85 o -6 10 1 12.75 8.98 11.76 o -5 10 1 7.56 9.58 7.40 o -4 10 1 10.80 3.59 6.74 o -3 10 1 45.80 45.81 6.26 o -2 10 1 146.24 142.21 10.13 o -1 10 1 62.49 55.83 6.76 o 0 10 1 62.21 72.85 6.19 o 1 10 1 0.26 -6.44 6.44 o 2 10 1 90.51 64.73 10.27 o 3 10 1 4.76 3.97 8.36 o 4 10 1 9.93 18.22 11.11 o 5 10 1 11.28 14.53 7.69 o 6 10 1 32.19 30.03 17.47 o 7 10 1 10.39 -4.89 30.71 o -7 11 1 314.66 288.65 26.64 o -6 11 1 1653.84 1707.16 67.61 o -5 11 1 965.90 997.15 31.85 o -4 11 1 1218.34 1227.36 31.37 o -3 11 1 1831.34 1855.64 45.38 o -2 11 1 1385.09 1369.51 27.32 o -1 11 1 1498.50 1506.72 36.17 o 0 11 1 1098.52 1090.74 25.95 o 1 11 1 1718.70 1767.40 44.26 o 2 11 1 1437.44 1447.29 49.32 o 3 11 1 2879.74 2932.05 56.50 o 4 11 1 580.22 513.60 24.40 o 5 11 1 2291.65 2431.51 95.88 o 6 11 1 10.52 31.31 19.31 o -6 12 1 164.79 144.17 32.38 o -5 12 1 118.06 136.02 19.41 o -4 12 1 131.10 148.26 18.42 o -3 12 1 777.32 744.75 29.04 o -2 12 1 116.72 141.42 11.93 o -1 12 1 431.66 434.58 22.29 o 0 12 1 471.37 516.15 33.23 o 1 12 1 37.18 59.31 13.42 o 2 12 1 517.05 506.21 29.17 o 3 12 1 222.23 197.05 17.67 o 4 12 1 7.11 13.31 20.77 o 5 12 1 146.78 92.16 31.39 o 6 12 1 64.63 94.26 30.40 o -6 13 1 620.13 583.98 42.57 o -5 13 1 2.30 -17.87 18.31 o -4 13 1 2187.04 2204.42 87.38 o -3 13 1 498.07 458.52 24.01 o -2 13 1 2625.91 2864.22 95.67 o -1 13 1 2863.05 2898.73 83.24 o 0 13 1 1159.51 1116.77 57.07 o 1 13 1 3821.37 4090.83 125.85 o 2 13 1 10.12 4.22 11.72 o 3 13 1 1708.96 1770.07 77.31 o 4 13 1 94.49 59.30 20.99 o 5 13 1 381.77 325.89 33.89 o -4 14 1 192.20 198.89 29.74 o -3 14 1 199.58 167.71 27.38 o -2 14 1 17.67 -4.43 19.75 o -1 14 1 90.99 79.15 19.10 o 0 14 1 235.41 347.82 79.94 o 1 14 1 46.62 22.95 28.78 o 2 14 1 83.31 122.86 34.72 o 3 14 1 281.27 209.87 25.68 o 4 14 1 30.91 25.21 19.75 o -3 15 1 272.94 204.23 58.64 o -2 15 1 34.23 12.42 42.19 o -1 15 1 190.99 110.37 66.62 o 0 15 1 201.21 126.24 74.76 o 1 15 1 145.61 133.23 63.24 o 2 15 1 421.38 451.65 68.32 o -11 0 2 27.67 35.42 42.32 o -10 0 2 5.48 2.73 14.53 o -9 0 2 10.10 4.80 11.37 o -8 0 2 1595.89 1561.47 36.55 o -7 0 2 187.93 181.60 12.32 o -6 0 2 8964.53 8857.90 130.52 o -5 0 2 18264.92 17846.04 255.91 o -4 0 2 10292.24 10524.08 137.41 o -3 0 2 63554.07 64689.65 943.37 o -2 0 2 2034.46 1998.99 33.64 o -1 0 2 92911.67 98530.35 2896.58 o 0 0 2 33383.91 34030.10 446.08 o 1 0 2 62600.99 64882.89 898.52 o 2 0 2 20852.51 20596.43 255.37 o 3 0 2 270.65 201.55 13.88 o 4 0 2 6712.47 6796.53 84.27 o 5 0 2 85.60 83.08 8.87 o 6 0 2 657.26 684.91 24.22 o 7 0 2 163.80 164.80 15.83 o 8 0 2 34.46 43.23 19.59 o 9 0 2 436.46 410.90 39.17 o -10 1 2 456.62 455.51 27.64 o -9 1 2 57.50 50.01 8.30 o -8 1 2 1409.57 1404.78 24.87 o -7 1 2 1764.40 1782.67 26.70 o -6 1 2 121.60 129.39 5.32 o -5 1 2 4021.16 3873.61 39.29 o -4 1 2 937.47 858.28 11.60 o -3 1 2 728.27 677.08 9.13 o -2 1 2 15845.35 15630.08 151.33 o -1 1 2 1811.03 1798.34 18.43 o 0 1 2 2492.20 2887.34 39.84 o 1 1 2 10156.33 9914.42 98.75 o 2 1 2 4433.68 4449.68 42.58 o 3 1 2 1622.86 1654.13 18.32 o 4 1 2 3846.25 3905.58 38.94 o 5 1 2 1005.49 1020.20 18.62 o 6 1 2 1084.21 1123.54 21.23 o 7 1 2 1100.00 1122.19 25.44 o 8 1 2 214.85 193.95 13.06 o 9 1 2 133.63 118.33 21.71 o -10 2 2 1401.18 1358.07 52.70 o -9 2 2 4134.84 4427.98 87.84 o -8 2 2 526.51 506.86 12.42 o -7 2 2 12349.93 12630.94 162.43 o -6 2 2 363.52 379.54 10.59 o -5 2 2 6971.65 6734.90 65.04 o -4 2 2 3152.96 3310.55 28.46 o -3 2 2 4557.26 4148.10 34.47 o -2 2 2 429.57 411.72 6.32 o -1 2 2 7365.75 6625.01 64.33 o 0 2 2 574.42 621.10 10.88 o 1 2 2 7592.08 6813.35 55.32 o 2 2 2 61.72 45.34 4.02 o 3 2 2 22587.34 22512.43 184.38 o 4 2 2 3207.54 3091.85 38.80 o 5 2 2 5985.68 6047.38 65.85 o 6 2 2 5842.04 6163.69 88.88 o 7 2 2 835.24 790.89 20.84 o 8 2 2 3662.70 3839.15 85.36 o 9 2 2 7.42 3.09 18.97 o -10 3 2 114.35 131.69 22.63 o -9 3 2 2.95 14.28 9.91 o -8 3 2 216.35 215.06 11.17 o -7 3 2 874.69 885.59 16.31 o 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