#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218373.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_2218373_Fobs loop_ _publ_author_name 'Zhang, Hai-Quan' Bao-Li 'Yang, Guang-Di' 'Ma, Yu-Guang' _publ_section_title ; 3,9-Dibromo-6,7-dihydro-5H-dibenzo[c,e]thiepine ; _journal_coeditor_code CV2397 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1027 _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 93.720 _cell_angle_gamma 90.000 _cell_length_a 8.6629 _cell_length_b 4.7219 _cell_length_c 30.8670 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file cv2397Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma10a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 272.90 _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 1672.32 1592.34 33.43 o 3 0 0 4503.36 4493.74 65.10 o 4 0 0 24774.60 24780.69 336.06 o 5 0 0 1174.02 1161.27 43.99 o 6 0 0 3705.80 3462.68 68.62 o 7 0 0 474.44 429.32 66.86 o 8 0 0 2496.73 2378.83 110.85 o 9 0 0 1580.20 1518.44 195.30 o 10 0 0 308.81 190.03 142.52 o 11 0 0 2.06 -77.42 223.46 o 1 1 0 20461.81 21351.83 164.51 o 2 1 0 24590.89 24386.13 102.93 o 3 1 0 2724.14 2796.45 47.51 o 4 1 0 239.76 265.71 33.78 o 5 1 0 2115.40 2032.96 59.82 o 6 1 0 2890.38 2889.49 44.58 o 7 1 0 600.91 540.45 67.05 o 8 1 0 21.87 84.58 62.60 o 9 1 0 31.36 51.99 81.89 o 10 1 0 240.88 281.52 193.54 o 11 1 0 257.75 179.27 116.20 o 0 2 0 6463.86 6866.37 27.97 o 1 2 0 492.50 422.09 57.84 o 2 2 0 16.21 -9.91 30.33 o 3 2 0 3400.90 3790.38 37.81 o 4 2 0 2218.90 2253.87 42.59 o 5 2 0 27.07 146.58 53.66 o 6 2 0 805.21 865.67 96.77 o 7 2 0 2452.56 2548.99 60.96 o 8 2 0 126.73 154.52 101.17 o 9 2 0 66.21 320.49 193.54 o 10 2 0 294.38 307.66 101.17 o 1 3 0 1223.37 1239.26 54.85 o 2 3 0 7.71 36.86 57.46 o 3 3 0 101.02 58.62 76.45 o 4 3 0 3329.24 3405.67 61.80 o 5 3 0 3105.44 3147.73 77.42 o 6 3 0 531.61 537.97 48.57 o 7 3 0 54.83 11.36 56.87 o 8 3 0 2241.56 2073.37 283.28 o 9 3 0 874.36 714.35 218.18 o 0 4 0 1332.73 1294.99 117.89 o 1 4 0 94.09 55.11 42.25 o 2 4 0 1771.03 1910.42 85.34 o 3 4 0 1807.66 1957.99 49.72 o 4 4 0 88.84 26.04 64.42 o 5 4 0 1432.23 1357.63 187.39 o 6 4 0 3746.82 3872.67 110.85 o 7 4 0 1524.79 1540.61 80.29 o 8 4 0 784.55 788.25 137.24 o 1 5 0 35.69 -63.72 63.72 o 2 5 0 290.43 286.34 65.98 o 3 5 0 94.16 74.77 66.01 o 4 5 0 435.10 500.07 67.89 o 5 5 0 724.11 721.39 235.77 o 6 5 0 12.17 68.70 139.46 o 0 6 0 60.96 175.95 86.22 o 1 6 0 370.84 267.00 71.96 o 2 6 0 47.48 77.16 73.98 o -11 1 1 105.05 85.72 102.09 o -10 1 1 184.00 143.44 91.64 o -9 1 1 558.17 433.89 74.15 o -8 1 1 85.00 118.54 93.19 o -7 1 1 1659.04 1605.25 69.50 o -6 1 1 961.79 1098.69 80.06 o -5 1 1 5558.60 5552.73 107.33 o -4 1 1 3733.88 3991.35 147.80 o -3 1 1 484.63 571.07 27.34 o -2 1 1 125.62 193.34 36.08 o -1 1 1 121.61 54.91 22.87 o 0 1 1 106.68 120.06 15.74 o 1 1 1 8913.50 8745.32 75.51 o 2 1 1 11313.41 11648.13 168.91 o 3 1 1 6.35 33.66 26.46 o 4 1 1 1894.98 2370.97 70.38 o 5 1 1 2157.42 3008.41 88.92 o 6 1 1 1921.33 1976.83 62.17 o 7 1 1 359.00 362.19 69.30 o 8 1 1 1000.24 1040.68 92.53 o 9 1 1 41.90 142.52 87.97 o 10 1 1 171.52 81.47 109.29 o 11 1 1 110.03 35.87 105.61 o -10 2 1 61.77 33.89 95.54 o -9 2 1 1280.75 1442.04 70.39 o -8 2 1 963.67 875.00 71.65 o -7 2 1 2855.28 3019.97 102.05 o -6 2 1 28.95 -26.20 51.86 o -5 2 1 1010.16 966.44 46.54 o -4 2 1 1162.70 1191.72 50.15 o -3 2 1 25518.85 26460.20 278.00 o -2 2 1 2846.30 2806.39 34.11 o -1 2 1 2183.95 2015.82 49.27 o 0 2 1 1239.31 1250.93 44.15 o 1 2 1 3919.20 3726.58 53.60 o 2 2 1 1231.83 1416.61 71.26 o 3 2 1 15878.20 16243.64 66.86 o 4 2 1 2201.38 2134.08 111.73 o 5 2 1 4091.44 4006.69 111.73 o 6 2 1 1263.31 1332.41 54.85 o 7 2 1 377.52 373.93 63.80 o 8 2 1 326.17 307.80 63.42 o 9 2 1 1876.68 1999.86 89.73 o 10 2 1 951.80 1059.17 241.05 o -9 3 1 83.12 44.17 89.84 o -8 3 1 33.42 95.92 89.22 o -7 3 1 404.92 422.20 62.17 o -6 3 1 118.55 115.67 69.50 o -5 3 1 1390.88 1541.78 95.89 o -4 3 1 2197.73 2147.59 64.76 o -3 3 1 561.13 592.95 75.66 o -2 3 1 581.25 643.97 103.81 o -1 3 1 1156.39 1104.96 72.14 o 0 3 1 683.07 685.20 32.06 o 1 3 1 1839.09 1881.52 53.11 o 2 3 1 89.15 3.81 76.54 o 3 3 1 10.22 -0.08 48.10 o 4 3 1 700.97 673.89 48.47 o 5 3 1 1.84 18.13 72.46 o 6 3 1 238.11 263.08 59.12 o 7 3 1 1204.26 1208.94 153.08 o 8 3 1 422.79 367.54 71.47 o 9 3 1 37.52 9.38 96.00 o -8 4 1 69.70 63.34 161.87 o -7 4 1 32.60 48.96 90.08 o -6 4 1 1.03 154.87 93.16 o -5 4 1 91.08 24.08 73.23 o -4 4 1 5.79 -11.73 72.39 o -3 4 1 363.44 366.34 45.58 o -2 4 1 78.11 -18.47 47.28 o -1 4 1 94.89 131.84 82.67 o 0 4 1 517.89 571.84 58.82 o 1 4 1 0.72 -2.60 47.95 o 2 4 1 154.26 141.35 47.34 o 3 4 1 81.80 61.58 117.89 o 4 4 1 1212.14 1387.63 151.32 o 5 4 1 546.77 586.39 78.30 o 6 4 1 70.16 92.00 81.71 o 7 4 1 1.23 -6.81 78.18 o 8 4 1 3.38 -17.59 151.32 o -6 5 1 9.19 -5.28 121.40 o -5 5 1 464.14 498.21 78.41 o -4 5 1 62.58 45.19 83.86 o -3 5 1 74.53 81.51 83.60 o -2 5 1 257.32 263.97 68.84 o -1 5 1 60.68 50.89 70.09 o 0 5 1 510.73 559.77 71.14 o 1 5 1 2043.13 2231.95 72.66 o 2 5 1 243.73 260.64 62.35 o 3 5 1 149.31 119.59 71.60 o 4 5 1 2.43 -25.39 62.25 o 5 5 1 614.59 647.49 160.11 o 6 5 1 28.56 58.10 123.98 o -2 6 1 251.65 200.62 76.55 o -1 6 1 406.95 345.73 91.49 o 0 6 1 98.15 142.52 96.77 o 1 6 1 36.70 95.88 67.94 o 2 6 1 131.19 169.60 72.62 o -11 0 2 668.19 695.00 153.08 o -10 0 2 2539.15 2484.40 211.14 o -9 0 2 28.17 -1.76 140.76 o -8 0 2 912.98 911.42 174.19 o -7 0 2 1989.58 1917.85 124.92 o -6 0 2 13576.33 13277.13 112.61 o -5 0 2 213.89 172.43 45.75 o -4 0 2 533.21 489.14 47.51 o -3 0 2 391.16 453.95 38.71 o -2 0 2 4518.76 4564.12 40.47 o -1 0 2 697.67 577.11 21.11 o 1 0 2 2378.81 2387.63 26.39 o 2 0 2 12847.44 13233.14 31.67 o 3 0 2 34955.04 35777.52 124.92 o 4 0 2 747.14 687.96 38.71 o 5 0 2 252.42 300.87 51.03 o 6 0 2 15392.58 14860.67 80.94 o 7 0 2 11571.43 11387.44 156.59 o 8 0 2 1532.24 1587.06 221.70 o 9 0 2 30.91 -68.62 100.29 o 10 0 2 653.84 749.54 110.85 o 11 0 2 151.62 116.13 156.59 o -11 1 2 317.14 276.60 105.66 o -10 1 2 1016.46 1043.49 103.57 o -9 1 2 1452.65 1451.23 84.53 o -8 1 2 2733.28 2737.77 156.59 o -7 1 2 3434.50 3426.92 124.92 o -6 1 2 962.29 1000.13 51.56 o -5 1 2 684.15 861.25 45.94 o -4 1 2 6563.26 6686.90 46.63 o -3 1 2 2222.14 2191.22 42.95 o -2 1 2 14.54 27.74 56.30 o -1 1 2 5084.81 5122.15 55.42 o 0 1 2 164.39 177.10 19.79 o 1 1 2 44231.30 45716.77 72.89 o 2 1 2 6663.54 7011.58 77.42 o 3 1 2 1053.44 1160.98 37.03 o 4 1 2 14994.05 15088.24 270.96 o 5 1 2 16922.41 16979.60 70.47 o 6 1 2 1188.29 1302.01 80.94 o 7 1 2 224.97 263.92 76.45 o 8 1 2 2396.87 2406.29 133.39 o 9 1 2 1195.34 1264.53 79.90 o 10 1 2 13.86 74.68 97.19 o 11 1 2 39.15 63.66 138.82 o -10 2 2 323.85 422.28 102.05 o -9 2 2 60.74 -64.56 86.23 o -8 2 2 497.81 421.41 71.87 o -7 2 2 896.40 1182.38 100.29 o -6 2 2 1832.22 1720.12 61.72 o -5 2 2 446.04 441.76 123.16 o -4 2 2 8120.94 8384.06 62.46 o -3 2 2 4670.16 5230.05 139.00 o -2 2 2 277.91 298.60 33.20 o -1 2 2 6804.23 6860.32 40.28 o 0 2 2 6643.65 6425.67 43.99 o 1 2 2 2279.60 2266.23 43.99 o 2 2 2 3265.39 3272.83 32.41 o 3 2 2 10276.05 10912.37 65.10 o 4 2 2 32.51 46.17 42.32 o 5 2 2 79.93 20.71 40.83 o 6 2 2 1558.10 1655.54 107.33 o 7 2 2 593.45 623.89 57.36 o 8 2 2 0.87 37.02 62.17 o 9 2 2 156.78 231.59 78.41 o 10 2 2 452.61 468.57 93.67 o -9 3 2 77.17 82.42 78.94 o -8 3 2 232.50 155.02 72.39 o 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217.92 187.63 107.05 o -5 5 2 538.27 585.00 65.00 o -4 5 2 93.73 112.40 76.09 o -3 5 2 99.12 52.11 73.14 o -2 5 2 2364.05 2204.64 167.15 o -1 5 2 1346.91 1344.85 68.64 o 0 5 2 0.94 -43.53 51.05 o 1 5 2 62.83 31.67 55.99 o 2 5 2 956.47 906.24 56.65 o 3 5 2 13.23 40.94 67.74 o 4 5 2 90.15 65.10 221.70 o 5 5 2 91.63 50.54 95.29 o 6 5 2 5.42 -31.14 142.67 o -2 6 2 135.48 71.43 98.32 o -1 6 2 287.42 205.86 89.73 o 0 6 2 307.58 286.80 116.13 o 1 6 2 68.37 52.48 57.36 o 2 6 2 44.66 90.61 70.92 o -11 1 3 687.27 751.30 195.30 o -10 1 3 703.70 773.15 83.25 o -9 1 3 591.08 743.03 84.39 o -8 1 3 567.62 811.80 73.95 o -7 1 3 1725.60 2074.59 111.73 o -6 1 3 123.58 124.75 58.63 o -5 1 3 2145.47 2121.82 73.90 o -4 1 3 6221.13 6541.95 75.66 o -3 1 3 1798.87 1762.12 45.98 o -2 1 3 15018.58 15088.09 105.57 o 0 1 3 23.93 46.72 21.98 o 1 1 3 21568.59 21900.40 63.16 o 2 1 3 22494.43 22624.20 96.45 o 3 1 3 488.40 480.61 25.60 o 4 1 3 2797.29 3058.51 100.29 o 5 1 3 27.98 -16.19 35.14 o 6 1 3 152.05 253.71 62.10 o 7 1 3 1044.89 1279.19 130.46 o 8 1 3 901.40 1167.75 79.06 o 9 1 3 858.33 902.21 97.61 o 10 1 3 755.81 705.95 139.47 o -10 2 3 21.36 93.25 117.89 o -9 2 3 1611.64 1601.14 172.43 o -8 2 3 122.81 84.65 68.64 o -7 2 3 1274.83 1185.29 97.92 o -6 2 3 1175.52 1087.49 131.96 o -5 2 3 159.99 163.32 41.00 o -4 2 3 899.01 1006.15 48.82 o -3 2 3 1907.50 1922.35 71.26 o -2 2 3 1573.09 1525.48 70.38 o -1 2 3 10895.11 10661.11 61.58 o 0 2 3 9562.49 9325.12 31.63 o 1 2 3 71.95 111.71 50.60 o 2 2 3 149.37 178.97 26.75 o 3 2 3 1387.31 1290.13 37.03 o 4 2 3 2799.36 2771.97 61.58 o 5 2 3 1291.88 1215.83 61.84 o 6 2 3 2497.25 2682.48 100.29 o 7 2 3 9.89 -64.47 64.47 o 8 2 3 517.90 615.64 63.99 o 9 2 3 181.50 212.78 85.56 o 10 2 3 669.32 689.75 126.68 o -9 3 3 17.82 40.98 79.00 o -8 3 3 78.81 34.38 85.51 o -7 3 3 241.48 337.63 94.31 o -6 3 3 8.95 93.57 80.94 o -5 3 3 496.55 596.50 52.60 o -4 3 3 4287.57 4494.05 131.96 o -3 3 3 227.60 168.76 76.54 o -2 3 3 3439.93 3689.89 59.82 o -1 3 3 258.96 237.47 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974.51 859.09 78.95 o 3 5 3 369.20 434.90 59.94 o 4 5 3 345.17 413.19 69.01 o 5 5 3 350.94 314.46 77.41 o 6 5 3 116.58 119.65 156.59 o -2 6 3 308.67 256.09 99.69 o -1 6 3 33.63 29.91 117.89 o 0 6 3 111.56 79.18 96.77 o 1 6 3 41.12 70.38 72.14 o 2 6 3 44.89 20.68 69.50 o -11 0 4 5.17 42.23 198.82 o -10 0 4 25.12 -12.32 124.92 o -9 0 4 2072.53 2007.58 174.19 o -8 0 4 3907.49 3849.77 103.81 o -7 0 4 7267.77 7303.65 80.94 o -6 0 4 139.55 126.68 61.58 o -5 0 4 8298.77 8028.56 198.82 o -4 0 4 13993.46 13400.30 202.34 o -3 0 4 54898.95 56909.03 302.63 o -2 0 4 16.63 52.78 28.15 o -1 0 4 12626.55 13245.46 36.95 o 0 0 4 227.22 270.96 17.59 o 1 0 4 1957.67 1734.86 35.19 o 2 0 4 5.71 12.32 35.19 o 3 0 4 839.95 645.73 65.10 o 4 0 4 63.71 87.97 54.54 o 5 0 4 6607.71 6761.73 174.19 o 6 0 4 6680.92 6939.44 153.08 o 7 0 4 859.77 703.80 63.34 o 8 0 4 518.77 570.08 86.22 o 9 0 4 3749.61 3914.87 188.27 o 10 0 4 1318.24 1302.02 114.37 o 11 0 4 427.38 422.28 126.68 o -11 1 4 206.52 179.18 124.24 o -10 1 4 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