#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208244.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_2208244_Fobs loop_ _publ_author_name 'Duan, Xue-Min' 'Huang, Peng-Mian' 'Li, Jiang-Sheng' 'Zheng, Peng-Wu' 'Wang, Xiao-Ji' _publ_section_title ; 3,6-Dibromo-9-(4-pyridylmethyl)-9H-carbazole ; _journal_coeditor_code BD6024 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1153 _journal_page_last o1154 _journal_volume 62 _journal_year 2006 _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 98.341 _cell_angle_gamma 90.000 _cell_length_a 11.2656 _cell_length_b 9.7294 _cell_length_c 14.3670 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7955 _[local]_cod_data_source_file bd6024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51228A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.93 _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 4 0 0 16605.79 18104.79 748.96 o 6 0 0 23149.73 24949.55 729.70 o 8 0 0 2096.61 2182.31 74.64 o 10 0 0 4437.70 4237.31 138.15 o 12 0 0 3071.19 2799.78 152.15 o 1 1 0 3179.71 3508.59 194.52 o 2 1 0 6147.81 6631.25 202.96 o 3 1 0 901.46 934.28 30.67 o 4 1 0 87.90 94.22 9.17 o 5 1 0 33396.85 35831.05 852.88 o 6 1 0 1171.30 1186.98 37.06 o 7 1 0 7557.10 7838.89 166.79 o 8 1 0 8.06 8.62 12.57 o 9 1 0 128.39 126.20 16.19 o 10 1 0 58.94 56.97 16.94 o 11 1 0 2884.33 2790.49 83.29 o 12 1 0 137.73 135.02 27.86 o 13 1 0 1097.76 1115.62 53.42 o 0 2 0 57049.43 60113.62 1661.81 o 1 2 0 148.22 187.72 17.28 o 2 2 0 2000.85 2167.17 90.53 o 3 2 0 2409.36 2689.71 91.11 o 4 2 0 1403.07 1440.20 35.03 o 5 2 0 266.83 292.05 17.08 o 6 2 0 6563.99 6694.22 165.41 o 7 2 0 1096.25 1096.42 44.64 o 8 2 0 2293.37 2386.61 57.74 o 9 2 0 26.99 21.49 19.58 o 10 2 0 1658.58 1510.74 52.01 o 11 2 0 488.05 478.96 32.44 o 12 2 0 2206.02 2018.57 69.33 o 13 2 0 344.59 323.59 38.80 o 1 3 0 2977.14 2978.54 260.88 o 2 3 0 1419.19 1421.27 66.78 o 3 3 0 647.37 711.84 22.70 o 4 3 0 37.02 35.00 7.40 o 5 3 0 2499.06 2927.18 80.49 o 6 3 0 1962.86 1960.96 55.75 o 7 3 0 786.43 830.71 32.61 o 8 3 0 140.13 142.51 35.13 o 9 3 0 581.94 555.02 32.66 o 10 3 0 7.86 10.54 20.22 o 11 3 0 520.49 522.76 34.44 o 12 3 0 365.58 402.65 33.98 o 13 3 0 1128.91 982.94 65.52 o 0 4 0 1830.11 1764.19 60.56 o 1 4 0 38.58 64.64 7.33 o 2 4 0 204.61 203.43 16.49 o 3 4 0 994.70 1027.93 64.80 o 4 4 0 1825.08 1915.83 90.95 o 5 4 0 1113.95 1134.32 45.73 o 6 4 0 320.32 348.37 18.16 o 7 4 0 337.62 335.19 23.15 o 8 4 0 4038.84 4061.30 108.84 o 9 4 0 1601.01 1650.22 55.40 o 10 4 0 1027.33 924.65 55.53 o 11 4 0 337.21 335.36 40.95 o 12 4 0 239.40 307.90 52.56 o 13 4 0 1.27 67.32 37.71 o 1 5 0 442.54 480.62 22.67 o 2 5 0 5147.68 5082.63 313.26 o 3 5 0 1685.29 1781.44 98.99 o 4 5 0 3065.92 3069.95 141.98 o 5 5 0 745.79 697.07 42.18 o 6 5 0 92.13 110.12 13.06 o 7 5 0 2.68 -23.20 23.20 o 8 5 0 573.34 564.08 43.16 o 9 5 0 188.11 203.67 35.27 o 10 5 0 275.12 244.30 38.95 o 11 5 0 82.50 73.32 36.23 o 12 5 0 0.32 35.60 38.80 o 0 6 0 1483.21 1480.92 91.82 o 1 6 0 2631.54 2676.72 79.57 o 2 6 0 42.39 43.81 8.52 o 3 6 0 8782.24 8502.33 571.47 o 4 6 0 67.38 54.73 14.96 o 5 6 0 155.19 151.74 18.60 o 6 6 0 19.42 2.10 16.14 o 7 6 0 3175.93 2971.33 114.45 o 8 6 0 210.47 216.08 25.83 o 9 6 0 2386.40 2229.51 93.95 o 10 6 0 255.46 268.17 43.27 o 11 6 0 32.90 -9.41 37.91 o 12 6 0 8.20 65.80 70.72 o 1 7 0 699.29 720.83 44.05 o 2 7 0 5284.58 5045.74 301.01 o 3 7 0 3.06 -9.75 13.80 o 4 7 0 4169.59 4052.06 278.94 o 5 7 0 111.06 67.46 18.10 o 6 7 0 210.07 190.06 22.26 o 7 7 0 112.22 91.00 22.10 o 8 7 0 1202.66 1152.97 72.51 o 9 7 0 151.34 109.63 39.23 o 10 7 0 433.75 365.21 47.05 o 11 7 0 12.41 15.56 60.67 o 0 8 0 1557.64 1498.86 55.47 o 1 8 0 1520.72 1396.39 144.73 o 2 8 0 330.34 324.62 35.12 o 3 8 0 3086.93 2934.25 108.22 o 4 8 0 876.28 784.13 35.27 o 5 8 0 537.86 576.06 35.57 o 6 8 0 1307.67 1212.11 80.22 o 7 8 0 167.86 174.29 36.29 o 8 8 0 44.79 71.54 33.09 o 9 8 0 1242.41 1165.70 66.00 o 10 8 0 260.18 313.38 48.41 o 1 9 0 1402.42 1368.40 51.06 o 2 9 0 291.38 265.65 24.53 o 3 9 0 223.59 195.02 27.76 o 4 9 0 322.60 335.12 33.75 o 5 9 0 294.11 284.79 32.26 o 6 9 0 32.14 11.38 25.17 o 7 9 0 159.25 154.11 32.09 o 8 9 0 145.61 235.16 30.48 o 9 9 0 193.40 193.36 42.25 o 0 10 0 163.11 233.72 38.27 o 1 10 0 16.94 39.78 20.78 o 2 10 0 22.93 49.67 34.32 o 3 10 0 257.80 243.63 24.81 o 4 10 0 570.89 482.73 57.64 o 5 10 0 41.91 14.53 27.13 o 6 10 0 314.22 301.09 62.00 o 7 10 0 215.54 178.38 32.99 o 8 10 0 159.02 151.89 71.06 o 1 11 0 181.36 160.10 25.79 o 2 11 0 117.05 142.67 26.29 o 3 11 0 7.07 -15.46 22.53 o 4 11 0 5.84 25.45 39.70 o 5 11 0 1.65 -0.54 31.24 o 6 11 0 106.07 90.39 51.39 o 0 12 0 418.98 460.92 49.27 o 1 12 0 7.90 46.66 25.04 o 2 12 0 2.56 8.43 23.75 o -13 0 1 699.99 733.92 78.51 o -11 0 1 873.30 838.55 48.66 o -9 0 1 3977.52 3857.69 125.48 o -7 0 1 9.78 -1.88 13.79 o -5 0 1 4206.28 4331.53 131.99 o -3 0 1 1155.30 1212.26 39.90 o -1 0 1 6643.10 4658.59 197.91 o 1 0 1 231.00 214.43 13.76 o 3 0 1 193.82 168.65 18.10 o 5 0 1 1516.22 1817.50 85.72 o 7 0 1 960.88 893.46 55.85 o 9 0 1 1001.21 1047.19 46.61 o 11 0 1 2183.59 2170.79 82.00 o 13 0 1 1250.00 1133.57 100.71 o -13 1 1 2.12 15.44 56.27 o -12 1 1 217.42 215.17 29.38 o -11 1 1 91.86 44.07 23.66 o -10 1 1 1143.72 1131.01 36.97 o -9 1 1 89.31 91.45 16.14 o -8 1 1 2723.21 2755.96 65.14 o -7 1 1 711.79 734.08 24.55 o -6 1 1 8.51 8.59 8.13 o -5 1 1 1278.21 1261.57 31.39 o -4 1 1 1834.20 1764.04 40.24 o -3 1 1 3954.54 3999.90 98.78 o -2 1 1 17.35 17.44 3.70 o -1 1 1 0.89 12.55 3.56 o 0 1 1 1117.80 1124.84 34.45 o 1 1 1 4120.64 4309.04 182.57 o 2 1 1 1426.50 1418.62 62.34 o 3 1 1 4353.04 4630.39 145.05 o 4 1 1 2867.62 3284.86 139.94 o 5 1 1 851.64 897.81 36.90 o 6 1 1 4031.19 4498.42 138.98 o 7 1 1 2397.97 2514.82 68.48 o 8 1 1 375.53 413.26 24.17 o 9 1 1 246.42 239.72 17.81 o 10 1 1 1122.90 1093.89 36.43 o 11 1 1 578.08 547.19 34.73 o 12 1 1 1210.11 1190.50 51.37 o 13 1 1 97.67 112.49 30.54 o -13 2 1 832.93 852.02 47.84 o -12 2 1 1.19 1.68 25.76 o -11 2 1 120.74 112.46 24.50 o -10 2 1 1115.64 982.21 42.46 o -9 2 1 2449.78 2215.93 67.08 o -8 2 1 3859.74 3862.46 87.38 o -7 2 1 3628.51 3535.12 79.64 o -6 2 1 815.89 831.92 24.84 o -5 2 1 292.04 359.33 14.39 o -4 2 1 21300.76 22028.43 443.68 o -3 2 1 1893.71 2004.05 44.13 o -2 2 1 5574.81 5172.00 449.28 o -1 2 1 10462.74 9338.22 739.71 o 0 2 1 7504.48 7704.70 163.40 o 1 2 1 6418.25 7141.80 473.12 o 2 2 1 23098.02 23698.26 681.06 o 3 2 1 1937.12 2015.94 79.14 o 4 2 1 145.12 174.73 17.22 o 5 2 1 4413.59 5016.34 175.42 o 6 2 1 4069.00 4186.14 157.07 o 7 2 1 628.71 675.36 29.29 o 8 2 1 3113.38 3149.63 85.29 o 9 2 1 27.05 49.52 20.60 o 10 2 1 252.20 254.87 25.29 o 11 2 1 1054.36 1112.06 47.55 o 12 2 1 913.16 848.17 44.91 o 13 2 1 365.53 420.92 39.41 o -13 3 1 5.56 -4.73 35.68 o -12 3 1 680.97 589.63 49.31 o -11 3 1 864.14 729.32 45.22 o -10 3 1 0.52 -13.76 21.10 o -9 3 1 637.46 613.82 33.73 o -8 3 1 4078.64 3919.49 104.62 o -7 3 1 574.38 566.43 28.54 o -6 3 1 2878.56 2797.87 64.00 o -5 3 1 6093.66 6096.21 113.90 o -4 3 1 114.93 121.83 9.04 o -3 3 1 15501.51 15375.85 470.04 o -2 3 1 21104.28 20610.43 965.12 o -1 3 1 905.10 954.94 61.08 o 0 3 1 10508.10 10395.68 319.66 o 1 3 1 11491.80 11736.93 597.68 o 2 3 1 1410.15 1557.94 97.45 o 3 3 1 9468.77 10075.51 509.98 o 4 3 1 7442.34 7635.27 385.10 o 5 3 1 1035.64 1104.63 64.95 o 6 3 1 2942.51 3192.14 165.71 o 7 3 1 7093.72 7219.64 181.31 o 8 3 1 602.66 612.07 31.54 o 9 3 1 3507.36 3342.43 92.74 o 10 3 1 1933.61 1842.91 60.93 o 11 3 1 469.44 462.76 32.40 o 12 3 1 474.13 415.73 34.59 o 13 3 1 755.23 700.99 55.05 o -13 4 1 431.03 442.88 50.89 o -12 4 1 388.68 306.58 42.88 o -11 4 1 1244.83 1037.57 62.03 o -10 4 1 692.64 636.62 49.96 o -9 4 1 31.10 33.94 19.83 o -8 4 1 1382.80 1261.73 45.41 o -7 4 1 6718.55 6479.40 164.09 o -6 4 1 645.26 606.49 22.76 o -5 4 1 4869.48 4910.27 104.55 o -4 4 1 1288.11 1064.78 32.28 o -3 4 1 3010.29 2959.24 118.39 o -2 4 1 93.90 82.94 9.63 o -1 4 1 17184.55 18232.32 505.65 o 0 4 1 2841.11 2808.17 58.34 o 1 4 1 59.69 53.85 8.52 o 2 4 1 3814.91 3766.32 247.68 o 3 4 1 8295.28 8628.98 480.48 o 4 4 1 422.10 486.85 33.32 o 5 4 1 12618.33 13283.67 680.92 o 6 4 1 1919.02 1873.31 87.74 o 7 4 1 13.11 1.27 15.47 o 8 4 1 1512.35 1498.50 64.52 o 9 4 1 3951.52 3873.04 110.63 o 10 4 1 212.38 159.09 25.33 o 11 4 1 990.45 908.40 57.63 o 12 4 1 312.72 356.07 44.17 o 13 4 1 27.67 10.76 47.69 o -12 5 1 715.25 764.34 61.59 o -11 5 1 908.33 877.05 62.36 o -10 5 1 1.98 17.68 32.17 o -9 5 1 156.05 110.32 33.77 o -8 5 1 2135.08 2003.72 82.52 o -7 5 1 2278.43 2091.08 64.68 o -6 5 1 4567.59 4475.15 114.17 o -5 5 1 2318.93 2261.54 64.54 o -4 5 1 364.30 345.79 25.32 o -3 5 1 2913.24 3040.83 84.05 o -2 5 1 12965.46 13555.61 537.14 o -1 5 1 573.39 626.19 26.52 o 0 5 1 7846.40 7927.64 146.07 o 1 5 1 2144.46 2193.43 85.51 o 2 5 1 1151.53 1155.10 79.75 o 3 5 1 680.62 750.53 51.94 o 4 5 1 7271.17 7335.02 387.50 o 5 5 1 2.14 5.20 13.56 o 6 5 1 1173.60 1177.13 64.23 o 7 5 1 730.34 706.86 26.98 o 8 5 1 1236.50 1201.50 57.88 o 9 5 1 1882.84 1733.06 104.95 o 10 5 1 1232.48 1273.73 66.51 o 11 5 1 66.60 99.76 38.59 o 12 5 1 83.69 109.10 40.45 o -12 6 1 630.54 715.29 86.74 o -11 6 1 117.92 117.22 39.71 o -10 6 1 298.01 286.15 40.65 o -9 6 1 19.11 14.80 35.01 o -8 6 1 11.95 5.91 21.36 o -7 6 1 1936.96 1750.04 58.47 o -6 6 1 1347.50 1286.95 55.27 o -5 6 1 716.75 617.30 30.86 o -4 6 1 517.02 522.39 26.43 o -3 6 1 1216.17 1134.33 44.07 o -2 6 1 1627.62 1596.08 93.74 o -1 6 1 6849.81 7165.93 317.91 o 0 6 1 0.20 5.92 6.20 o 1 6 1 764.03 811.54 32.39 o 2 6 1 1014.39 1063.74 69.52 o 3 6 1 703.95 669.19 44.52 o 4 6 1 1131.75 1223.22 109.49 o 5 6 1 2760.78 2636.72 235.41 o 6 6 1 826.30 777.27 61.61 o 7 6 1 566.20 560.16 32.50 o 8 6 1 6.86 9.12 21.38 o 9 6 1 388.25 395.47 69.36 o 10 6 1 143.67 173.59 39.34 o 11 6 1 94.20 137.48 40.27 o 12 6 1 15.34 -16.18 53.17 o -11 7 1 640.70 686.55 96.07 o -10 7 1 69.07 65.18 40.47 o -9 7 1 154.23 135.27 39.64 o -8 7 1 19.52 20.23 23.64 o -7 7 1 2204.50 2012.64 88.87 o -6 7 1 233.01 196.39 23.26 o -5 7 1 70.54 82.92 18.09 o -4 7 1 30.01 13.62 15.63 o -3 7 1 107.02 82.96 16.16 o -2 7 1 64.52 61.33 14.28 o -1 7 1 674.56 729.06 43.18 o 0 7 1 438.14 496.82 22.81 o 1 7 1 33.83 46.42 10.26 o 2 7 1 45.49 37.29 14.44 o 3 7 1 167.44 160.98 17.39 o 4 7 1 23.01 24.96 16.08 o 5 7 1 62.36 50.23 17.65 o 6 7 1 2.34 4.04 24.15 o 7 7 1 45.79 28.14 20.41 o 8 7 1 36.48 20.99 26.72 o 9 7 1 364.70 399.39 45.25 o 10 7 1 136.97 132.92 40.23 o 11 7 1 256.44 296.72 48.17 o -10 8 1 12.89 -39.55 39.55 o -9 8 1 2.78 10.88 26.50 o -8 8 1 20.36 25.01 26.20 o -7 8 1 546.06 562.27 41.86 o -6 8 1 190.89 201.31 24.04 o -5 8 1 857.01 800.53 38.23 o -4 8 1 108.91 88.19 20.67 o -3 8 1 259.34 285.29 34.68 o -2 8 1 39.93 29.41 14.83 o -1 8 1 1324.51 1309.74 42.31 o 0 8 1 39.86 40.63 11.96 o 1 8 1 65.97 60.35 20.33 o 2 8 1 19.41 12.05 14.46 o 3 8 1 653.39 638.32 38.91 o 4 8 1 9.95 -0.54 19.09 o 5 8 1 528.43 535.97 32.31 o 6 8 1 9.33 22.46 19.77 o 7 8 1 177.99 158.53 25.84 o 8 8 1 16.64 36.34 23.56 o 9 8 1 141.19 136.86 29.32 o 10 8 1 2.62 104.32 48.32 o -9 9 1 96.98 75.59 27.57 o -8 9 1 188.80 206.83 29.85 o -7 9 1 214.30 199.31 26.83 o -6 9 1 156.80 163.21 29.70 o -5 9 1 553.51 520.55 49.07 o -4 9 1 2.20 -12.81 60.28 o -3 9 1 23.50 13.45 17.48 o -2 9 1 1034.48 977.23 113.05 o -1 9 1 511.44 516.00 27.34 o 0 9 1 779.56 863.01 40.88 o 1 9 1 895.64 885.97 40.03 o 2 9 1 490.40 459.76 41.81 o 3 9 1 193.66 173.59 19.59 o 4 9 1 698.70 668.80 55.60 o 5 9 1 9.14 5.13 23.95 o 6 9 1 61.17 91.36 27.80 o 7 9 1 48.08 44.22 28.29 o 8 9 1 673.23 698.66 108.61 o 9 9 1 51.57 95.47 30.96 o -8 10 1 129.72 187.76 38.76 o -7 10 1 174.69 195.61 43.83 o -6 10 1 74.37 81.46 38.09 o -5 10 1 392.81 397.09 36.94 o -4 10 1 1272.31 1193.79 126.32 o -3 10 1 78.03 66.76 36.36 o -2 10 1 666.43 607.50 65.98 o -1 10 1 734.99 772.23 40.23 o 0 10 1 41.15 23.13 21.11 o 1 10 1 49.60 60.10 22.96 o 2 10 1 1274.01 1239.86 144.08 o 3 10 1 754.32 736.44 38.91 o 4 10 1 55.80 36.40 19.42 o 5 10 1 615.45 659.04 44.61 o 6 10 1 881.36 921.61 115.55 o 7 10 1 47.79 19.37 30.18 o -6 11 1 70.18 46.35 31.98 o -5 11 1 116.18 125.75 31.03 o -4 11 1 121.72 99.76 28.85 o -3 11 1 183.56 200.61 35.67 o -2 11 1 377.61 396.99 68.69 o -1 11 1 39.12 53.33 24.34 o 0 11 1 25.00 33.46 23.16 o 1 11 1 1465.96 1507.96 60.03 o 2 11 1 39.17 82.15 25.16 o 3 11 1 650.27 609.76 87.55 o 4 11 1 30.49 15.33 25.15 o 5 11 1 85.58 92.26 23.02 o -2 12 1 54.80 20.58 24.96 o -1 12 1 120.20 144.17 28.80 o 0 12 1 20.37 29.48 27.03 o 1 12 1 5.63 32.73 26.71 o 2 12 1 152.17 161.71 35.07 o -14 0 2 421.22 412.14 69.96 o -12 0 2 9.08 12.17 49.09 o -10 0 2 3405.67 3096.70 106.77 o -8 0 2 8044.25 7404.67 226.06 o -6 0 2 188.92 318.52 22.57 o -4 0 2 6588.17 6555.56 196.60 o -2 0 2 57646.00 44319.15 1827.54 o 0 0 2 268.55 280.84 17.29 o 2 0 2 49120.90 48545.58 1993.73 o 4 0 2 34462.71 36750.11 1512.39 o 6 0 2 243.45 373.26 37.87 o 8 0 2 12140.44 12544.96 529.62 o 10 0 2 1650.69 1608.96 65.22 o 12 0 2 262.69 228.97 35.18 o -13 1 2 270.02 266.39 43.41 o -12 1 2 29.86 53.51 26.31 o -11 1 2 104.63 99.75 25.40 o -10 1 2 28.33 16.22 20.88 o -9 1 2 4738.71 4414.98 100.30 o -8 1 2 285.72 285.82 16.98 o -7 1 2 7363.33 7313.10 156.76 o -6 1 2 134.33 143.16 11.54 o -5 1 2 2119.86 2219.18 51.26 o -4 1 2 385.59 327.67 14.24 o -3 1 2 35672.03 32260.96 979.90 o -2 1 2 2193.00 1898.97 91.77 o -1 1 2 440.88 386.14 12.04 o 0 1 2 721.60 765.75 32.97 o 1 1 2 376.36 426.09 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