#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223708.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_2223708_Fobs loop_ _publ_author_name 'Zhang, Cunlan' _publ_section_title ; 5-Amino-7-(4-bromophenyl)indane-4,6-dicarbonitrile ; _journal_coeditor_code CV2633 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2875 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5655 _cell_length_b 11.8105 _cell_length_c 16.4904 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file cv2633Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 90109dm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.31 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 36601.39 37287.08 837.29 o 4 0 0 3694.99 3770.59 110.97 o 6 0 0 4525.64 4399.55 190.36 o 8 0 0 304.99 229.05 35.11 o 1 1 0 123.03 121.48 4.33 o 2 1 0 740.69 763.92 14.92 o 3 1 0 578.10 547.13 11.83 o 4 1 0 3622.54 3950.05 80.13 o 5 1 0 351.10 311.80 16.53 o 6 1 0 1692.23 1769.59 61.52 o 7 1 0 11.65 -5.35 13.22 o 8 1 0 91.79 84.43 19.43 o 9 1 0 77.20 62.25 20.87 o 0 2 0 1314.61 1344.10 56.53 o 1 2 0 2151.91 2167.50 63.03 o 2 2 0 29.62 24.30 3.12 o 3 2 0 1479.78 1498.57 31.76 o 4 2 0 696.71 712.00 17.47 o 5 2 0 1281.47 1251.03 33.99 o 6 2 0 1.85 5.91 7.56 o 7 2 0 6.44 19.69 13.35 o 8 2 0 21.62 21.73 18.76 o 9 2 0 1.96 8.38 18.10 o 1 3 0 43.13 47.80 4.27 o 2 3 0 7384.49 7415.89 173.51 o 3 3 0 1041.87 1179.95 25.96 o 4 3 0 247.20 232.67 8.73 o 5 3 0 62.22 67.23 7.71 o 6 3 0 423.50 401.35 23.27 o 7 3 0 6.93 16.63 13.65 o 8 3 0 37.42 15.42 16.62 o 0 4 0 13190.29 14070.44 563.16 o 1 4 0 299.81 279.36 16.35 o 2 4 0 564.33 596.56 21.54 o 3 4 0 585.67 565.66 17.65 o 4 4 0 1082.15 1055.56 24.67 o 5 4 0 159.00 153.96 9.83 o 6 4 0 77.64 78.21 13.17 o 7 4 0 4.05 13.54 13.47 o 8 4 0 3.49 -5.28 14.67 o 1 5 0 2025.90 1934.90 58.71 o 2 5 0 223.39 220.73 12.44 o 3 5 0 2022.06 1961.58 50.30 o 4 5 0 136.67 150.66 7.95 o 5 5 0 68.81 84.13 12.15 o 6 5 0 0.18 7.62 11.52 o 7 5 0 71.56 72.41 15.45 o 8 5 0 2.78 7.98 15.60 o 0 6 0 4646.86 4857.54 199.75 o 1 6 0 2139.95 2240.68 68.13 o 2 6 0 3.90 10.18 9.13 o 3 6 0 124.19 139.26 9.80 o 4 6 0 1177.85 1156.26 33.36 o 5 6 0 210.95 215.89 17.15 o 6 6 0 122.82 79.73 24.42 o 7 6 0 8.12 11.52 13.90 o 8 6 0 24.29 34.50 17.03 o 1 7 0 379.51 383.27 25.28 o 2 7 0 5989.29 6108.09 178.28 o 3 7 0 476.98 452.68 21.82 o 4 7 0 442.82 433.44 17.86 o 5 7 0 8.95 12.95 15.59 o 6 7 0 107.49 136.53 17.04 o 7 7 0 4.68 9.26 13.83 o 0 8 0 342.93 309.56 23.12 o 1 8 0 598.73 559.36 23.36 o 2 8 0 170.10 179.19 14.19 o 3 8 0 703.24 699.31 24.02 o 4 8 0 23.08 22.79 10.44 o 5 8 0 252.10 268.05 21.21 o 6 8 0 2.01 9.51 13.54 o 7 8 0 68.96 69.58 18.53 o 1 9 0 1426.44 1299.85 44.97 o 2 9 0 463.98 491.60 24.04 o 3 9 0 4045.23 3945.69 98.68 o 4 9 0 182.56 178.45 13.46 o 5 9 0 54.26 70.29 25.15 o 6 9 0 1.47 -8.04 14.37 o 7 9 0 23.99 25.22 17.80 o 0 10 0 32.34 25.11 15.42 o 1 10 0 404.79 367.66 21.49 o 2 10 0 203.62 198.27 16.47 o 3 10 0 29.06 25.17 9.49 o 4 10 0 202.47 238.22 20.66 o 5 10 0 14.27 26.42 16.45 o 6 10 0 118.14 110.77 22.87 o 1 11 0 671.36 674.27 52.38 o 2 11 0 826.49 839.82 35.58 o 3 11 0 290.81 327.15 18.69 o 4 11 0 223.00 215.58 20.81 o 5 11 0 0.31 -9.92 16.27 o 0 12 0 41.62 42.05 20.21 o 1 12 0 341.47 319.78 23.10 o 2 12 0 39.44 45.78 15.05 o 3 12 0 148.97 147.41 20.65 o 4 12 0 15.27 14.91 16.07 o 1 13 0 32.42 24.29 14.24 o 2 13 0 275.75 299.12 23.61 o 3 13 0 16.03 8.66 11.82 o 0 14 0 411.61 382.23 39.26 o 1 14 0 285.67 375.50 27.48 o 1 0 1 1809.47 1813.74 36.29 o 2 0 1 35990.18 35351.08 690.49 o 3 0 1 2274.44 2309.16 47.73 o 4 0 1 6740.90 7231.58 143.95 o 5 0 1 415.59 411.26 19.33 o 6 0 1 52.56 57.93 13.33 o 7 0 1 57.05 83.26 16.20 o 8 0 1 242.07 198.44 31.24 o 9 0 1 23.36 31.47 19.86 o -9 1 1 5.72 15.96 20.30 o -8 1 1 286.01 242.38 24.78 o -7 1 1 299.73 303.20 23.04 o -6 1 1 238.89 228.49 18.80 o -5 1 1 39.85 39.17 5.42 o -4 1 1 963.39 938.01 21.56 o -3 1 1 1538.87 1496.14 32.59 o -2 1 1 16621.96 17404.39 413.36 o 0 1 1 352.69 369.99 12.60 o 1 1 1 3440.17 3754.70 107.86 o 2 1 1 18602.90 19385.15 361.60 o 3 1 1 1572.00 1564.00 32.49 o 4 1 1 843.51 833.79 25.11 o 5 1 1 29.34 12.69 9.10 o 6 1 1 300.78 337.23 30.53 o 7 1 1 250.45 235.64 21.19 o 8 1 1 310.63 288.43 25.82 o 9 1 1 6.00 4.71 19.66 o -9 2 1 5.92 -1.23 19.41 o -8 2 1 57.27 71.80 17.75 o -7 2 1 5.00 -3.00 12.08 o -6 2 1 184.19 158.22 11.51 o -5 2 1 14.33 15.24 6.60 o -4 2 1 2744.66 2810.49 56.82 o -3 2 1 2839.43 2917.55 52.82 o -2 2 1 31.67 38.22 3.94 o 0 2 1 7782.14 8641.79 244.70 o 2 2 1 54.47 65.80 3.32 o 3 2 1 2771.50 2856.04 58.64 o 4 2 1 2608.37 2732.42 57.37 o 5 2 1 15.86 21.24 6.36 o 6 2 1 146.47 139.17 15.90 o 7 2 1 13.91 9.17 15.18 o 8 2 1 63.33 77.87 18.67 o 9 2 1 4.61 4.97 19.06 o -8 3 1 0.13 1.43 15.58 o -7 3 1 48.24 57.29 15.13 o -6 3 1 46.30 43.54 8.60 o -5 3 1 216.19 216.39 11.47 o -4 3 1 877.58 880.26 22.04 o -3 3 1 2634.75 2523.28 53.14 o -2 3 1 3004.39 3181.05 93.20 o -1 3 1 2247.19 2193.06 64.39 o 0 3 1 2876.64 3057.07 88.26 o 1 3 1 2217.68 2181.84 64.07 o 2 3 1 2992.57 3134.64 75.58 o 3 3 1 2708.94 2664.51 53.29 o 4 3 1 1020.18 1025.96 24.68 o 5 3 1 174.68 185.64 10.67 o 6 3 1 61.83 51.04 12.41 o 7 3 1 48.31 45.86 24.83 o 8 3 1 0.16 -1.00 15.18 o -8 4 1 4.44 5.48 15.97 o -7 4 1 15.17 22.58 13.52 o -6 4 1 94.24 108.30 14.49 o -5 4 1 226.27 212.15 12.21 o -4 4 1 300.05 291.02 10.58 o -3 4 1 436.85 406.11 13.55 o -2 4 1 1486.31 1419.43 41.80 o -1 4 1 2050.34 2113.25 60.86 o 0 4 1 8292.15 8731.87 248.32 o 1 4 1 1951.18 1955.74 60.64 o 2 4 1 1277.90 1229.96 33.60 o 3 4 1 384.63 349.00 13.46 o 4 4 1 354.01 346.18 10.89 o 5 4 1 246.23 228.60 16.65 o 6 4 1 84.79 101.30 14.36 o 7 4 1 14.95 11.44 13.34 o 8 4 1 5.02 5.99 20.82 o -8 5 1 15.54 16.60 16.42 o -7 5 1 16.90 8.65 13.78 o -6 5 1 280.25 255.16 19.48 o -5 5 1 114.86 116.41 9.55 o -4 5 1 140.43 132.15 8.77 o -3 5 1 277.02 288.09 15.35 o -2 5 1 3907.26 3797.30 114.31 o -1 5 1 639.03 610.51 23.76 o 0 5 1 545.05 564.40 20.35 o 1 5 1 780.21 780.58 24.68 o 2 5 1 4089.23 3948.32 93.61 o 3 5 1 226.35 221.22 11.25 o 4 5 1 114.04 107.10 6.79 o 5 5 1 98.77 90.51 12.03 o 6 5 1 299.06 297.32 21.06 o 7 5 1 15.94 13.18 13.71 o 8 5 1 14.64 5.27 15.72 o -8 6 1 26.58 13.06 21.12 o -7 6 1 13.51 14.78 14.30 o -6 6 1 121.28 125.01 31.58 o -5 6 1 384.49 386.06 16.17 o -4 6 1 533.14 535.60 19.19 o -3 6 1 539.59 519.39 22.96 o -2 6 1 870.71 915.25 31.56 o -1 6 1 2169.79 2187.67 65.12 o 0 6 1 3038.19 3289.19 97.30 o 1 6 1 2046.91 2062.61 64.88 o 2 6 1 868.05 878.01 25.84 o 3 6 1 547.54 547.53 18.69 o 4 6 1 518.49 509.22 19.04 o 5 6 1 390.69 388.57 22.18 o 6 6 1 116.95 120.80 15.47 o 7 6 1 13.64 11.78 13.88 o 8 6 1 32.10 20.52 16.84 o -7 7 1 75.29 83.88 16.67 o -6 7 1 87.03 81.73 15.29 o -5 7 1 36.26 55.92 13.20 o -4 7 1 206.10 202.75 12.57 o -3 7 1 1316.38 1223.28 61.24 o -2 7 1 217.70 204.74 14.18 o -1 7 1 1781.56 1807.29 53.78 o 0 7 1 3019.02 3093.14 92.73 o 1 7 1 1648.37 1543.83 52.82 o 2 7 1 224.96 229.18 14.61 o 3 7 1 1257.43 1179.05 77.87 o 4 7 1 196.03 178.22 17.85 o 5 7 1 27.11 53.91 13.02 o 6 7 1 75.74 71.66 15.27 o 7 7 1 71.03 86.31 17.77 o -7 8 1 7.86 22.44 15.95 o -6 8 1 63.04 57.77 16.86 o -5 8 1 110.94 122.68 16.21 o -4 8 1 715.18 667.09 30.07 o -3 8 1 406.44 396.42 21.00 o -2 8 1 98.27 95.05 11.38 o -1 8 1 165.55 166.84 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31.44 o 6 10 1 203.48 291.77 28.96 o -5 11 1 97.16 81.74 19.29 o -4 11 1 61.63 72.62 16.41 o -3 11 1 184.33 178.51 18.21 o -2 11 1 530.52 547.66 27.30 o -1 11 1 81.05 105.03 14.65 o 0 11 1 612.65 636.86 28.99 o 1 11 1 85.71 90.77 14.09 o 2 11 1 445.97 437.70 28.74 o 3 11 1 110.40 111.45 13.23 o 4 11 1 50.06 52.90 16.90 o 5 11 1 92.08 116.11 21.17 o -4 12 1 151.05 179.66 27.49 o -3 12 1 67.08 67.43 12.46 o -2 12 1 8.46 7.91 12.83 o -1 12 1 250.88 274.62 20.66 o 0 12 1 579.15 550.00 28.18 o 1 12 1 235.82 238.30 20.04 o 2 12 1 5.45 1.55 10.40 o 3 12 1 69.16 80.92 13.62 o 4 12 1 147.89 171.69 30.75 o -3 13 1 232.75 207.33 17.57 o -2 13 1 56.87 68.19 17.14 o -1 13 1 189.49 209.05 24.25 o 0 13 1 110.68 96.22 17.34 o 1 13 1 203.92 220.31 20.60 o 2 13 1 69.30 56.94 13.21 o 3 13 1 225.16 247.09 19.06 o -1 14 1 145.02 166.78 20.07 o 0 14 1 29.38 24.44 16.65 o 1 14 1 126.14 137.61 16.28 o 0 0 2 968.69 1038.04 41.48 o 1 0 2 3133.62 3155.18 56.32 o 2 0 2 50.65 52.02 4.27 o 3 0 2 133.10 144.99 6.46 o 4 0 2 1230.39 1211.11 27.70 o 5 0 2 1065.92 1054.37 29.28 o 6 0 2 184.57 199.61 17.50 o 7 0 2 429.14 445.96 28.66 o 8 0 2 127.81 137.75 21.38 o 9 0 2 3.74 15.09 20.29 o -9 1 2 14.36 -20.06 18.35 o -8 1 2 13.17 12.56 16.07 o -7 1 2 130.49 146.48 18.75 o -6 1 2 211.18 173.87 15.08 o -5 1 2 310.59 283.33 13.18 o -4 1 2 3543.16 3569.08 75.92 o -3 1 2 1208.95 1300.79 26.57 o -2 1 2 3353.36 3662.50 70.74 o -1 1 2 10986.90 11318.18 228.16 o 0 1 2 6400.04 6551.60 116.09 o 1 1 2 10838.70 11374.61 199.85 o 2 1 2 3177.43 3389.20 70.55 o 3 1 2 1033.29 1076.73 26.13 o 4 1 2 3780.54 3897.80 90.41 o 5 1 2 250.58 221.39 11.93 o 6 1 2 247.34 234.94 26.13 o 7 1 2 111.03 114.23 17.46 o 8 1 2 10.56 3.44 16.69 o 9 1 2 10.66 12.84 19.61 o -9 2 2 13.51 1.09 26.98 o -8 2 2 0.12 -16.66 14.25 o -7 2 2 13.07 9.12 9.47 o -6 2 2 115.69 139.01 11.52 o -5 2 2 236.08 230.38 10.22 o -4 2 2 915.54 884.94 21.00 o -3 2 2 308.49 288.11 7.24 o -2 2 2 9379.48 9808.14 232.72 o -1 2 2 3811.84 3924.17 121.21 o 0 2 2 623.35 638.05 14.23 o 1 2 2 4514.24 4491.33 121.97 o 2 2 2 9606.10 10158.49 196.01 o 3 2 2 195.79 188.39 9.68 o 4 2 2 810.40 818.86 20.38 o 5 2 2 181.15 177.58 26.17 o 6 2 2 112.63 135.31 15.30 o 7 2 2 10.41 0.34 13.40 o 8 2 2 1.73 -10.93 15.86 o 9 2 2 10.91 8.78 19.54 o -8 3 2 11.95 -12.43 15.45 o -7 3 2 12.98 13.95 13.55 o -6 3 2 144.65 147.28 11.53 o -5 3 2 537.70 508.08 17.78 o -4 3 2 434.34 434.69 11.51 o -3 3 2 1023.62 977.02 33.33 o -2 3 2 2932.25 2947.57 69.95 o -1 3 2 4714.98 4711.53 139.68 o 0 3 2 685.24 779.80 25.94 o 1 3 2 4861.62 4918.01 113.63 o 2 3 2 2866.81 2828.09 69.55 o 4 3 2 464.17 488.54 13.11 o 5 3 2 468.95 451.15 36.96 o 6 3 2 158.26 179.36 16.67 o 7 3 2 16.41 24.90 14.41 o 8 3 2 12.62 -2.50 15.71 o -8 4 2 3.40 6.87 15.49 o -7 4 2 33.82 33.28 14.28 o -6 4 2 95.77 96.30 10.35 o -5 4 2 140.53 140.53 10.18 o -4 4 2 922.43 867.79 20.96 o -3 4 2 987.20 938.39 35.40 o -2 4 2 2141.74 2025.97 64.51 o -1 4 2 740.62 754.16 26.87 o 0 4 2 3736.92 4114.03 118.74 o 1 4 2 890.34 883.87 22.86 o 2 4 2 2284.71 2201.58 52.89 o 3 4 2 1100.42 1127.36 29.30 o 4 4 2 910.32 861.74 20.77 o 5 4 2 151.86 146.62 24.78 o 6 4 2 111.42 118.32 14.53 o 7 4 2 48.37 67.09 19.57 o 8 4 2 4.36 8.56 16.21 o -8 5 2 29.66 32.96 16.67 o -7 5 2 63.45 59.33 15.14 o -6 5 2 82.12 78.68 13.53 o -5 5 2 68.31 81.06 9.11 o -4 5 2 1070.55 1039.97 29.84 o -3 5 2 769.86 727.35 28.34 o -2 5 2 55.00 65.46 12.22 o -1 5 2 2606.70 2890.10 135.53 o 0 5 2 5732.02 5951.79 171.05 o 1 5 2 3091.88 3380.34 79.12 o 2 5 2 71.29 71.79 6.05 o 3 5 2 802.49 764.28 22.78 o 4 5 2 1018.85 1021.32 30.09 o 5 5 2 89.49 95.99 12.09 o 6 5 2 64.85 71.33 13.94 o 7 5 2 79.56 83.35 16.01 o 8 5 2 28.46 23.21 17.36 o -8 6 2 27.76 12.85 17.53 o -7 6 2 105.96 111.94 23.14 o -6 6 2 79.60 71.74 19.53 o -5 6 2 181.99 194.00 12.14 o -4 6 2 276.25 268.90 18.18 o -3 6 2 525.34 503.08 22.57 o -2 6 2 1121.66 1111.44 39.73 o -1 6 2 1870.78 1932.93 59.62 o 0 6 2 11.60 13.46 5.70 o 1 6 2 1942.05 1936.28 59.73 o 2 6 2 1276.83 1274.48 33.49 o 3 6 2 529.79 518.41 19.00 o 4 6 2 273.11 259.84 13.68 o 5 6 2 152.69 155.85 15.13 o 6 6 2 109.09 111.20 17.95 o 7 6 2 119.17 117.06 24.02 o 8 6 2 28.88 33.94 17.74 o -7 7 2 25.34 19.36 14.77 o -6 7 2 38.22 31.14 13.64 o -5 7 2 474.75 481.53 19.33 o -4 7 2 369.25 388.39 25.38 o -3 7 2 814.73 809.18 42.91 o -2 7 2 1680.74 1626.74 52.47 o -1 7 2 2365.31 2382.94 74.24 o 0 7 2 92.98 77.24 8.45 o 1 7 2 2458.76 2480.44 102.08 o 2 7 2 1629.77 1618.01 43.43 o 3 7 2 714.19 666.47 26.16 o 4 7 2 386.37 384.72 16.98 o 5 7 2 450.95 430.07 25.12 o 6 7 2 42.07 31.51 12.94 o 7 7 2 20.29 18.92 14.45 o -7 8 2 24.10 8.15 16.12 o -6 8 2 37.53 62.87 19.61 o -5 8 2 162.13 166.56 17.79 o -4 8 2 435.16 458.03 37.22 o -3 8 2 119.42 140.48 13.94 o -2 8 2 1730.57 1669.19 54.82 o -1 8 2 1047.55 1033.30 36.65 o 0 8 2 47.57 41.98 8.76 o 1 8 2 1071.50 1061.93 37.09 o 2 8 2 1800.09 1682.67 72.54 o 3 8 2 116.93 116.75 10.78 o 4 8 2 410.23 366.31 21.98 o 5 8 2 155.46 163.97 16.99 o 6 8 2 42.40 38.51 24.13 o 7 8 2 19.80 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