#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181123 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220234.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_2220234_Fobs loop_ _publ_author_name 'Yang, Wen-ge' 'Yao, Jin-feng' 'Zhao, Xiao-lei' 'Hu, Yong-hong' _publ_section_title ; 1-(3-Bromopropoxy)-4-chlorobenzene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2422 _journal_volume 64 _journal_year 2008 _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 98.010 _cell_angle_gamma 90.000 _cell_length_a 9.0680 _cell_length_b 9.7810 _cell_length_c 10.2380 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8328 _cod_data_source_file hk2572Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 4022.24 4270.91 35.20 o 2 0 0 5640.01 5677.61 48.86 o 3 0 0 248.06 199.41 3.95 o 4 0 0 2922.09 2657.93 9.99 o 5 0 0 534.05 514.38 6.12 o 6 0 0 566.48 535.31 8.05 o 7 0 0 922.40 922.55 9.07 o 8 0 0 222.44 218.10 9.24 o 9 0 0 13.46 0.58 9.95 o 10 0 0 0.27 11.63 8.51 o 1 1 0 46.84 58.70 5.99 o 2 1 0 1580.57 1600.11 15.63 o 3 1 0 3576.73 3933.10 18.39 o 4 1 0 3666.93 4017.56 17.18 o 5 1 0 901.38 1001.88 12.13 o 6 1 0 340.94 343.18 14.10 o 7 1 0 4.52 11.92 16.15 o 8 1 0 2.75 19.63 19.63 o 9 1 0 59.68 16.99 21.18 o 10 1 0 6.39 20.61 20.61 o 0 2 0 95.06 129.56 9.40 o 1 2 0 6316.32 6601.68 42.22 o 2 2 0 1535.42 1562.44 19.95 o 3 2 0 631.07 654.97 14.14 o 4 2 0 8.70 12.49 11.49 o 5 2 0 264.89 210.15 16.66 o 6 2 0 1.00 3.91 17.96 o 7 2 0 124.58 124.85 21.42 o 8 2 0 14.15 23.32 25.52 o 9 2 0 5.49 19.59 28.52 o 10 2 0 4.14 34.23 28.01 o 1 3 0 1684.71 1837.86 26.52 o 2 3 0 10.48 4.26 12.69 o 3 3 0 3826.95 3520.90 34.48 o 4 3 0 893.30 789.42 21.12 o 5 3 0 73.21 40.98 17.71 o 6 3 0 233.33 177.98 21.73 o 7 3 0 57.77 46.98 24.29 o 8 3 0 0.28 25.06 28.42 o 9 3 0 11.37 26.15 30.81 o 10 3 0 16.97 52.27 30.46 o 0 4 0 2698.54 2508.31 9.99 o 1 4 0 6494.54 6895.38 53.33 o 2 4 0 1881.85 2052.69 33.70 o 3 4 0 423.47 367.75 20.10 o 4 4 0 4.74 3.66 16.93 o 5 4 0 1371.94 1319.92 31.40 o 6 4 0 506.43 452.57 26.82 o 7 4 0 130.09 62.13 26.08 o 8 4 0 93.05 67.73 29.37 o 9 4 0 6.88 9.33 29.98 o 10 4 0 0.67 4.24 30.25 o 1 5 0 40.90 29.21 20.35 o 2 5 0 3902.46 4344.74 58.08 o 3 5 0 741.42 716.24 28.31 o 4 5 0 855.81 746.49 27.78 o 5 5 0 602.38 535.03 27.17 o 6 5 0 57.79 45.80 22.94 o 7 5 0 0.35 15.75 25.73 o 8 5 0 59.89 38.99 27.74 o 9 5 0 33.53 9.26 29.19 o 0 6 0 692.94 617.12 18.22 o 1 6 0 53.86 30.04 24.33 o 2 6 0 0.72 8.81 29.40 o 3 6 0 0.26 26.93 26.93 o 4 6 0 116.76 149.17 24.73 o 5 6 0 89.82 86.91 23.17 o 6 6 0 48.70 37.73 23.96 o 7 6 0 50.99 27.18 24.90 o 8 6 0 0.07 6.27 23.82 o 9 6 0 0.11 25.60 24.65 o 1 7 0 76.28 56.12 29.19 o 2 7 0 113.44 69.56 37.90 o 3 7 0 7.14 77.13 38.85 o 4 7 0 77.40 78.94 27.29 o 5 7 0 216.59 178.52 26.37 o 6 7 0 11.88 50.35 23.58 o 7 7 0 52.27 20.45 23.54 o 8 7 0 0.00 11.24 22.07 o 0 8 0 1178.82 1131.26 22.17 o 1 8 0 1624.88 1408.76 45.02 o 2 8 0 39.87 22.17 38.32 o 3 8 0 3.46 40.75 44.22 o 4 8 0 14.99 5.94 33.30 o 5 8 0 104.43 111.22 27.82 o 6 8 0 94.50 57.54 24.56 o 7 8 0 7.16 15.00 21.19 o 1 9 0 86.12 39.48 33.99 o 2 9 0 9.04 27.41 42.12 o 3 9 0 427.82 590.29 56.64 o 4 9 0 184.18 159.83 51.90 o 5 9 0 36.68 18.60 29.95 o 6 9 0 37.43 54.01 22.22 o 0 10 0 182.46 232.34 26.09 o 1 10 0 108.13 47.23 32.77 o 2 10 0 63.63 32.47 42.52 o 3 10 0 31.55 100.78 48.96 o 4 10 0 54.43 9.57 53.36 o 5 10 0 43.53 19.77 33.97 o 1 11 0 1.44 5.03 31.10 o 2 11 0 0.39 39.96 39.96 o 3 11 0 9.83 18.06 47.42 o -10 1 1 3.02 6.46 15.73 o -9 1 1 5.31 10.67 13.04 o -8 1 1 0.30 26.20 11.03 o -7 1 1 396.77 433.25 11.10 o -6 1 1 35.85 16.15 8.71 o -5 1 1 1346.24 1379.48 14.10 o -4 1 1 3411.15 2976.44 25.89 o -3 1 1 933.64 1037.26 18.11 o -2 1 1 11.52 22.95 7.30 o -1 1 1 2759.91 2450.31 15.50 o 0 1 1 57.93 126.10 73.96 o 1 1 1 3400.56 3652.87 46.95 o 2 1 1 9733.58 8714.01 62.49 o 3 1 1 693.10 666.02 21.59 o 4 1 1 47.01 23.98 23.82 o 5 1 1 277.54 272.31 32.35 o 6 1 1 553.10 607.70 44.88 o 7 1 1 14.02 54.71 54.71 o 8 1 1 230.74 84.93 73.11 o 9 1 1 39.93 40.63 83.73 o 10 1 1 5.93 39.55 92.73 o -10 2 1 18.99 20.79 19.56 o -9 2 1 3.77 3.43 14.31 o -8 2 1 326.19 390.09 13.39 o -7 2 1 224.26 226.53 13.50 o -6 2 1 189.51 149.53 16.31 o -5 2 1 3.22 4.24 17.88 o -4 2 1 446.38 444.10 20.26 o -3 2 1 5381.49 5130.78 33.50 o -2 2 1 5153.38 4697.80 28.52 o -1 2 1 34013.12 36762.54 352.74 o 0 2 1 942.02 1542.63 790.03 o 1 2 1 46.23 55.08 16.22 o 2 2 1 3126.09 3322.88 44.98 o 3 2 1 4616.45 4403.18 48.61 o 4 2 1 2776.28 2838.48 39.71 o 5 2 1 1865.23 2003.54 43.49 o 6 2 1 537.20 573.50 43.60 o 7 2 1 34.20 8.97 52.34 o 8 2 1 0.50 20.93 68.48 o 9 2 1 4.39 43.27 81.80 o 10 2 1 2.64 197.54 88.87 o -10 3 1 17.37 23.31 10.71 o -9 3 1 34.67 11.24 13.24 o -8 3 1 78.10 73.59 19.63 o -7 3 1 9.70 0.53 25.21 o -6 3 1 966.89 1008.06 34.99 o -5 3 1 906.87 829.67 28.32 o -4 3 1 402.14 399.36 16.97 o -3 3 1 1295.43 1121.55 19.15 o -2 3 1 49.63 55.01 10.94 o -1 3 1 3520.09 3762.91 37.18 o 0 3 1 1195.85 1188.09 454.87 o 1 3 1 7509.64 8257.34 65.67 o 2 3 1 483.31 516.61 25.12 o 3 3 1 2389.10 2513.09 41.37 o 4 3 1 176.92 233.78 27.20 o 5 3 1 192.96 144.44 32.17 o 6 3 1 69.84 101.07 40.57 o 7 3 1 229.22 240.50 53.57 o 8 3 1 84.56 100.41 64.28 o 9 3 1 0.83 4.56 74.28 o 10 3 1 23.23 11.71 85.00 o -10 4 1 0.04 2.92 16.50 o -9 4 1 17.13 25.54 28.58 o -8 4 1 3.44 56.03 35.77 o -7 4 1 71.76 85.96 34.80 o -6 4 1 135.24 175.26 27.04 o -5 4 1 4.68 19.72 19.72 o -4 4 1 109.40 77.69 14.90 o -3 4 1 381.28 335.68 15.87 o -2 4 1 467.67 370.16 16.95 o -1 4 1 86.94 87.10 16.20 o 0 4 1 1215.52 1177.68 333.34 o 1 4 1 554.04 631.58 25.35 o 2 4 1 172.42 157.75 23.70 o 3 4 1 238.22 265.22 26.41 o 4 4 1 757.86 945.57 36.16 o 5 4 1 8.29 39.01 30.17 o 6 4 1 2.09 2.42 38.42 o 7 4 1 29.55 39.86 46.14 o 8 4 1 32.78 101.97 56.30 o 9 4 1 0.75 19.00 62.26 o -9 5 1 1.37 36.57 39.71 o -8 5 1 23.68 16.16 38.22 o -7 5 1 106.86 151.14 31.21 o -6 5 1 127.95 59.16 23.50 o -5 5 1 160.25 128.35 18.40 o -4 5 1 136.15 133.65 15.84 o -3 5 1 17.68 5.15 14.46 o -2 5 1 79.24 78.99 16.72 o -1 5 1 130.41 129.61 19.71 o 0 5 1 993.83 990.53 279.42 o 1 5 1 123.53 137.63 24.50 o 2 5 1 411.43 453.79 32.44 o 3 5 1 868.76 1003.89 35.15 o 4 5 1 31.32 34.22 28.16 o 5 5 1 38.64 45.54 32.59 o 6 5 1 2.16 36.17 36.17 o 7 5 1 26.02 15.66 44.55 o 8 5 1 0.29 67.16 47.98 o 9 5 1 3.66 15.03 53.87 o -9 6 1 24.49 37.55 39.60 o -8 6 1 0.77 0.65 33.97 o -7 6 1 57.22 60.87 26.65 o -6 6 1 117.73 78.55 22.22 o -5 6 1 144.36 100.03 17.53 o -4 6 1 124.96 74.34 16.36 o -3 6 1 1145.24 1147.31 22.73 o -2 6 1 4772.40 5005.25 45.08 o -1 6 1 1521.99 1473.19 35.36 o 0 6 1 3452.59 2446.08 1371.92 o 1 6 1 2.37 33.21 27.99 o 2 6 1 587.50 725.72 43.61 o 3 6 1 254.43 277.38 32.54 o 4 6 1 1173.87 1284.66 44.45 o 5 6 1 229.88 331.72 35.24 o 6 6 1 26.69 45.17 34.85 o 7 6 1 33.46 20.77 39.06 o 8 6 1 19.51 22.59 41.84 o 9 6 1 0.18 66.33 43.36 o -8 7 1 9.79 25.21 30.66 o -7 7 1 29.04 25.03 25.03 o -6 7 1 295.31 326.19 21.02 o -5 7 1 275.39 303.95 17.27 o -4 7 1 626.48 732.53 18.99 o -3 7 1 96.36 60.51 18.20 o -2 7 1 158.80 171.78 21.88 o -1 7 1 95.80 104.06 20.40 o 0 7 1 511.80 391.82 60.56 o 1 7 1 1281.76 1080.88 46.60 o 2 7 1 826.41 949.15 52.14 o 3 7 1 378.43 418.28 40.40 o 4 7 1 58.20 88.61 31.88 o 5 7 1 11.16 2.07 31.69 o 6 7 1 2.49 2.81 31.79 o 7 7 1 45.85 8.80 34.53 o 8 7 1 26.11 21.12 35.61 o -7 8 1 4.76 5.95 20.73 o -6 8 1 7.94 16.17 16.17 o -5 8 1 28.25 14.12 14.30 o -4 8 1 17.02 7.87 15.26 o -3 8 1 106.08 111.27 19.86 o -2 8 1 362.15 266.08 24.84 o -1 8 1 706.56 585.40 34.39 o 0 8 1 49.78 53.66 23.14 o 1 8 1 45.94 73.76 38.53 o 2 8 1 43.16 57.45 44.95 o 3 8 1 171.35 276.66 51.26 o 4 8 1 24.02 24.11 34.79 o 5 8 1 53.44 73.16 31.86 o 6 8 1 0.32 14.39 28.56 o 7 8 1 15.85 14.57 29.07 o -6 9 1 3.35 12.53 12.53 o -5 9 1 0.15 11.80 11.85 o -4 9 1 0.03 9.45 14.42 o -3 9 1 5.39 24.12 18.29 o -2 9 1 184.69 144.45 24.78 o -1 9 1 2.22 45.66 27.41 o 0 9 1 1.76 25.61 25.61 o 1 9 1 47.20 43.91 43.91 o 2 9 1 21.19 17.60 51.63 o 3 9 1 0.90 3.74 52.35 o 4 9 1 21.94 38.28 38.28 o 5 9 1 13.36 24.72 30.85 o 6 9 1 24.88 14.29 26.08 o -5 10 1 0.76 4.54 9.86 o -4 10 1 30.58 17.28 12.45 o -3 10 1 15.20 15.75 16.80 o -2 10 1 207.39 133.41 24.06 o -1 10 1 129.05 62.28 31.89 o 0 10 1 50.12 16.03 25.99 o 1 10 1 11.33 44.66 42.12 o 2 10 1 22.74 12.03 52.03 o 3 10 1 62.84 74.74 55.48 o 4 10 1 41.17 35.82 54.04 o 5 10 1 89.19 68.43 30.81 o -3 11 1 0.38 10.41 14.36 o -2 11 1 3.16 15.94 20.65 o -1 11 1 29.05 21.17 28.38 o 0 11 1 121.43 65.14 35.10 o 1 11 1 15.41 13.09 42.12 o 2 11 1 93.62 80.39 49.54 o 3 11 1 23.69 96.37 52.35 o -10 0 2 10.19 31.82 41.87 o -9 0 2 110.83 112.94 33.44 o -8 0 2 12.65 14.57 23.75 o -7 0 2 13.84 0.00 17.78 o -6 0 2 202.79 159.89 15.56 o -5 0 2 2014.06 1992.12 24.25 o -4 0 2 2321.14 2180.60 23.28 o -3 0 2 11709.77 12176.54 42.37 o -2 0 2 35524.74 37602.00 242.82 o -1 0 2 40.20 39.98 8.09 o 0 0 2 12.46 11.45 3.34 o 1 0 2 3634.74 3707.04 23.18 o 2 0 2 15333.59 15678.10 47.08 o 3 0 2 2129.87 2158.06 42.86 o 4 0 2 3590.27 3518.16 41.95 o 5 0 2 45.13 1.18 49.98 o 6 0 2 754.96 700.05 74.89 o 7 0 2 52.55 53.68 104.20 o 8 0 2 27.57 73.15 143.68 o 9 0 2 30.25 263.33 187.16 o 10 0 2 0.10 147.78 224.84 o -10 1 2 1.01 38.89 38.89 o -9 1 2 85.00 66.38 28.19 o -8 1 2 211.63 246.33 22.22 o -7 1 2 404.53 316.21 18.92 o -6 1 2 1046.07 949.96 21.16 o -5 1 2 528.49 482.97 18.30 o -4 1 2 928.74 1042.41 21.96 o -3 1 2 557.92 604.70 17.11 o -2 1 2 13993.88 15181.28 172.59 o -1 1 2 813.48 831.27 10.36 o 0 1 2 3488.67 4028.94 1716.68 o 1 1 2 2417.57 2010.80 34.22 o 2 1 2 161.57 137.25 24.24 o 3 1 2 32.63 14.41 27.11 o 4 1 2 72.12 39.75 34.07 o 5 1 2 531.65 531.93 46.69 o 6 1 2 6.28 102.31 61.82 o 7 1 2 186.54 270.16 88.73 o 8 1 2 12.67 39.04 123.94 o 9 1 2 2.07 6.87 158.49 o 10 1 2 2.10 88.18 200.59 o -10 2 2 1.50 18.43 22.21 o -9 2 2 91.93 44.72 17.96 o -8 2 2 33.73 32.56 17.22 o -7 2 2 4.16 0.33 17.99 o -6 2 2 35.66 51.96 20.00 o -5 2 2 193.09 225.25 21.24 o -4 2 2 1311.89 1452.67 27.92 o -3 2 2 115.42 168.70 11.97 o -2 2 2 467.82 443.33 12.02 o -1 2 2 18189.55 18244.09 245.87 o 0 2 2 644.51 967.58 580.24 o 1 2 2 14.16 27.72 18.00 o 2 2 2 40.52 37.98 23.11 o 3 2 2 1789.02 1705.27 46.80 o 4 2 2 497.05 468.63 35.67 o 5 2 2 31.59 75.18 40.85 o 6 2 2 54.09 40.97 59.63 o 7 2 2 248.73 233.87 84.70 o 8 2 2 0.01 170.27 106.27 o 9 2 2 0.42 67.34 137.15 o 10 2 2 0.14 83.09 164.59 o -10 3 2 3.27 13.96 13.96 o -9 3 2 10.49 8.64 18.19 o -8 3 2 62.66 39.88 24.84 o -7 3 2 1.49 17.60 27.69 o -6 3 2 140.07 197.34 28.87 o -5 3 2 93.79 158.83 23.12 o -4 3 2 661.45 662.53 21.16 o -3 3 2 98.36 88.83 12.98 o -2 3 2 2371.69 2076.45 25.29 o -1 3 2 700.16 735.81 14.03 o 0 3 2 1050.22 1290.07 745.39 o 1 3 2 3849.28 3741.89 51.18 o 2 3 2 224.30 209.18 25.59 o 3 3 2 510.92 629.44 33.05 o 4 3 2 5.96 43.97 31.53 o 5 3 2 917.73 1063.12 51.12 o 6 3 2 42.09 26.54 53.09 o 7 3 2 181.78 201.99 76.37 o 8 3 2 23.02 130.25 92.75 o 9 3 2 0.78 169.14 117.76 o 10 3 2 0.34 93.61 138.85 o -10 4 2 4.95 1.57 20.14 o -9 4 2 8.47 30.41 30.41 o -8 4 2 103.65 50.05 35.95 o -7 4 2 10.03 1.37 33.69 o -6 4 2 273.70 311.65 31.23 o -5 4 2 523.81 569.90 26.70 o -4 4 2 3134.78 2978.50 36.80 o -3 4 2 2604.55 2435.44 31.01 o -2 4 2 1122.46 1056.99 22.98 o -1 4 2 965.43 1000.75 26.81 o 0 4 2 3955.87 4403.08 2240.65 o 1 4 2 7355.38 6366.52 65.08 o 2 4 2 3190.69 3331.49 57.58 o 3 4 2 2910.38 3063.74 61.37 o 4 4 2 532.36 597.30 40.16 o 5 4 2 57.77 95.09 40.37 o 6 4 2 24.44 10.26 50.82 o 7 4 2 82.23 172.22 69.59 o 8 4 2 8.51 33.90 82.88 o 9 4 2 2.27 87.76 97.47 o -9 5 2 31.55 5.37 39.87 o -8 5 2 9.48 12.27 38.36 o -7 5 2 371.71 402.95 38.20 o -6 5 2 21.26 4.98 27.74 o -5 5 2 155.40 170.46 23.98 o -4 5 2 33.96 39.66 18.58 o -3 5 2 1441.21 1242.11 27.65 o -2 5 2 700.10 627.88 23.74 o -1 5 2 1777.70 1966.93 20.06 o 0 5 2 3984.92 3624.69 1616.64 o 1 5 2 195.97 173.86 26.04 o 2 5 2 983.69 1120.70 38.84 o 3 5 2 31.36 37.83 29.81 o 4 5 2 1089.07 1272.94 47.59 o 5 5 2 146.73 239.64 40.46 o 6 5 2 493.35 542.47 54.88 o 7 5 2 54.45 177.05 58.96 o 8 5 2 0.99 72.33 72.33 o 9 5 2 2.58 186.23 80.74 o -9 6 2 13.54 40.40 40.70 o -8 6 2 26.66 30.21 39.06 o -7 6 2 6.23 72.11 32.89 o -6 6 2 9.08 45.85 27.49 o -5 6 2 52.85 62.18 23.80 o -4 6 2 82.44 96.46 21.68 o -3 6 2 649.33 599.97 25.35 o -2 6 2 108.91 114.77 22.67 o -1 6 2 39.02 48.14 25.62 o 0 6 2 521.63 573.27 199.55 o 1 6 2 114.93 100.11 29.76 o 2 6 2 651.90 784.79 41.50 o 3 6 2 78.40 104.26 32.01 o 4 6 2 24.10 57.44 33.49 o 5 6 2 4.33 31.55 36.56 o 6 6 2 9.99 71.56 44.27 o 7 6 2 2.47 56.03 50.69 o 8 6 2 1.75 110.54 56.11 o -8 7 2 13.54 38.98 38.98 o -7 7 2 52.27 60.27 34.20 o -6 7 2 1.73 4.09 28.00 o -5 7 2 0.03 40.11 23.94 o -4 7 2 7.59 36.97 22.51 o -3 7 2 909.60 756.58 31.72 o -2 7 2 9.91 3.25 26.24 o -1 7 2 216.69 257.19 31.73 o 0 7 2 123.63 129.57 22.69 o 1 7 2 33.49 5.31 34.22 o 2 7 2 170.85 170.89 42.89 o 3 7 2 12.39 11.73 35.59 o 4 7 2 33.60 60.31 34.19 o 5 7 2 82.94 77.68 37.46 o 6 7 2 26.65 96.84 39.48 o 7 7 2 0.78 37.40 42.44 o 8 7 2 3.05 11.72 47.76 o -7 8 2 8.33 20.23 32.92 o -6 8 2 36.56 61.72 27.61 o -5 8 2 115.15 44.56 26.64 o -4 8 2 85.38 25.37 24.91 o -3 8 2 836.29 883.71 33.58 o -2 8 2 424.03 444.90 34.96 o -1 8 2 79.53 75.98 35.90 o 0 8 2 74.96 46.63 26.89 o 1 8 2 308.69 313.62 41.97 o 2 8 2 479.29 458.31 52.40 o 3 8 2 459.99 550.01 45.04 o 4 8 2 187.48 226.32 38.15 o 5 8 2 10.58 28.80 34.47 o 6 8 2 17.50 82.91 33.74 o 7 8 2 10.56 39.52 34.19 o 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