#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/51/2235143.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_2235143_Fobs loop_ _publ_author_name 'Zhu, Ruitao' 'Ren, Yuehong' 'Zhang, Yuewen' _publ_section_title ; N-(4-Bromobenzylidene)naphthalen-1-amine ; _journal_coeditor_code LH5468 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1671 _journal_volume 68 _journal_year 2012 _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 94.431 _cell_angle_gamma 90.000 _cell_length_a 7.0823 _cell_length_b 25.5547 _cell_length_c 7.5712 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file lh5468Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120422d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.67 _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 0 170.24 197.42 8.22 o 2 0 0 379.92 363.60 15.46 o 3 0 0 3619.53 3324.85 121.75 o 4 0 0 4391.83 4399.03 161.27 o 5 0 0 326.35 323.47 20.40 o 6 0 0 57.11 45.62 14.16 o 7 0 0 999.82 924.78 70.08 o 8 0 0 202.51 266.30 35.42 o 1 1 0 591.31 575.43 15.21 o 2 1 0 2291.59 2217.69 51.93 o 3 1 0 210.94 219.74 7.89 o 4 1 0 39.36 39.43 6.51 o 5 1 0 21.90 35.80 8.07 o 6 1 0 46.23 50.36 10.52 o 7 1 0 251.36 232.19 15.29 o 8 1 0 4.78 15.36 20.85 o 1 2 0 13311.37 12994.51 332.03 o 2 2 0 1415.62 1350.38 32.01 o 3 2 0 2651.32 2569.84 60.35 o 4 2 0 2245.66 2127.15 50.83 o 5 2 0 516.24 502.63 18.08 o 6 2 0 691.88 659.75 23.24 o 7 2 0 170.54 184.35 16.92 o 8 2 0 159.79 215.28 19.72 o 1 3 0 466.37 384.41 9.50 o 2 3 0 1201.65 1180.61 28.23 o 3 3 0 27.69 23.97 3.70 o 4 3 0 357.54 339.66 11.31 o 5 3 0 203.06 197.33 11.55 o 6 3 0 1258.40 1292.78 43.46 o 7 3 0 122.29 136.47 16.41 o 8 3 0 9.13 4.25 16.36 o 0 4 0 394.20 326.05 20.17 o 1 4 0 3388.65 3294.37 76.44 o 2 4 0 26.18 25.17 2.37 o 3 4 0 9458.31 9277.85 238.01 o 4 4 0 1918.25 1783.09 48.45 o 5 4 0 222.62 217.85 12.59 o 6 4 0 16.07 21.77 11.69 o 7 4 0 156.02 186.53 17.92 o 8 4 0 40.47 70.74 17.64 o 1 5 0 6048.89 5971.58 138.37 o 2 5 0 939.51 878.86 21.36 o 3 5 0 753.72 711.13 23.59 o 4 5 0 325.68 297.91 13.47 o 5 5 0 1824.62 1694.72 74.27 o 6 5 0 193.87 210.48 15.23 o 7 5 0 1.18 9.49 13.28 o 8 5 0 45.12 47.44 17.92 o 0 6 0 2077.78 1913.04 134.25 o 1 6 0 5494.48 5396.38 139.48 o 2 6 0 7.90 6.41 2.81 o 3 6 0 3444.61 3329.40 85.68 o 4 6 0 4393.55 4346.48 159.82 o 5 6 0 1026.94 1013.72 32.45 o 6 6 0 146.22 130.05 13.75 o 7 6 0 421.53 414.52 29.21 o 8 6 0 90.56 109.40 22.00 o 1 7 0 2179.53 2151.54 56.33 o 2 7 0 2672.93 2456.33 57.70 o 3 7 0 5036.42 5075.76 132.73 o 4 7 0 432.39 380.89 13.86 o 5 7 0 1155.96 1043.71 38.46 o 6 7 0 285.62 278.22 21.10 o 7 7 0 11.74 33.60 14.71 o 8 7 0 36.74 52.00 17.90 o 0 8 0 2337.52 2376.98 87.77 o 1 8 0 1722.86 1504.79 39.92 o 2 8 0 379.08 369.45 12.19 o 3 8 0 8.11 12.76 4.78 o 4 8 0 960.68 904.84 40.75 o 5 8 0 9.20 10.63 7.26 o 6 8 0 13.47 16.02 11.86 o 7 8 0 226.56 259.26 18.76 o 8 8 0 185.79 217.11 25.23 o 1 9 0 5691.85 5646.38 171.51 o 2 9 0 9025.60 9220.00 213.74 o 3 9 0 235.31 201.42 8.57 o 4 9 0 146.04 134.24 7.28 o 5 9 0 688.61 629.39 32.41 o 6 9 0 248.50 275.02 20.23 o 7 9 0 93.26 101.66 16.42 o 8 9 0 38.30 47.76 29.65 o 0 10 0 38.10 70.03 13.01 o 1 10 0 187.03 184.28 27.13 o 2 10 0 893.27 982.73 27.97 o 3 10 0 1.51 5.94 4.57 o 4 10 0 388.63 365.15 12.65 o 5 10 0 155.69 149.76 10.28 o 6 10 0 28.27 33.37 12.02 o 7 10 0 12.06 13.77 17.87 o 1 11 0 4543.09 4374.40 130.79 o 2 11 0 9297.38 9421.31 218.83 o 3 11 0 1486.77 1438.63 46.36 o 4 11 0 62.38 48.10 6.39 o 5 11 0 1338.71 1196.86 66.70 o 6 11 0 540.41 544.42 93.15 o 7 11 0 3.65 5.35 18.05 o 0 12 0 2983.22 3286.25 159.48 o 1 12 0 499.49 543.39 20.42 o 2 12 0 3.74 7.35 4.62 o 3 12 0 27.70 38.46 5.51 o 4 12 0 123.91 142.18 10.07 o 5 12 0 78.61 74.50 9.70 o 6 12 0 211.19 202.88 30.28 o 7 12 0 6.98 17.78 19.52 o 1 13 0 3186.69 3056.57 85.74 o 2 13 0 5668.34 5490.96 128.40 o 3 13 0 211.02 232.31 11.32 o 4 13 0 99.49 89.29 7.53 o 5 13 0 565.41 525.82 41.88 o 6 13 0 466.96 501.06 77.35 o 7 13 0 27.09 47.56 19.38 o 0 14 0 73.98 86.44 8.95 o 1 14 0 414.42 495.42 16.43 o 2 14 0 1.72 2.78 4.83 o 3 14 0 206.24 195.71 9.71 o 4 14 0 129.07 128.79 10.04 o 5 14 0 388.42 343.74 26.59 o 6 14 0 98.40 97.09 22.99 o 7 14 0 50.98 73.52 27.58 o 1 15 0 2441.47 2398.55 64.13 o 2 15 0 3182.10 2902.48 86.33 o 3 15 0 1030.37 998.82 30.20 o 4 15 0 10.88 15.00 8.70 o 5 15 0 501.86 495.24 51.97 o 6 15 0 719.74 679.90 96.82 o 7 15 0 69.50 103.92 33.91 o 0 16 0 1406.97 1536.37 143.62 o 1 16 0 235.18 235.59 14.28 o 2 16 0 412.61 404.49 17.23 o 3 16 0 213.87 219.90 12.10 o 4 16 0 1903.33 1771.68 83.77 o 5 16 0 56.43 63.42 12.90 o 6 16 0 117.01 112.25 19.97 o 7 16 0 132.29 118.09 23.94 o 1 17 0 2455.39 2506.15 79.37 o 2 17 0 496.78 493.89 18.75 o 3 17 0 453.05 414.53 21.46 o 4 17 0 68.06 94.93 11.26 o 5 17 0 748.86 704.55 38.53 o 6 17 0 270.50 329.01 36.28 o 0 18 0 938.50 992.55 119.62 o 1 18 0 368.76 433.38 35.13 o 2 18 0 372.60 383.16 19.39 o 3 18 0 760.27 735.92 44.39 o 4 18 0 6.62 9.31 10.29 o 5 18 0 214.10 249.45 22.09 o 6 18 0 169.53 180.51 38.44 o 1 19 0 167.23 218.16 14.57 o 2 19 0 304.15 325.75 19.01 o 3 19 0 1720.21 1747.65 97.12 o 4 19 0 81.48 86.50 12.65 o 5 19 0 280.50 277.37 35.59 o 6 19 0 299.84 426.80 46.73 o 0 20 0 1249.76 1374.65 85.34 o 1 20 0 764.39 882.11 42.85 o 2 20 0 157.83 188.05 13.82 o 3 20 0 935.82 899.74 49.59 o 4 20 0 256.60 239.50 49.92 o 5 20 0 12.68 8.59 17.78 o 6 20 0 55.08 94.69 35.43 o 1 21 0 77.67 124.56 25.00 o 2 21 0 1671.37 1751.82 99.60 o 3 21 0 34.95 60.36 13.23 o 4 21 0 112.64 105.76 38.83 o 5 21 0 0.53 -8.77 19.28 o 6 21 0 104.95 184.46 39.09 o 0 22 0 3154.49 3368.99 190.97 o 1 22 0 1478.30 1608.28 105.88 o 2 22 0 19.89 51.05 17.66 o 3 22 0 857.15 884.03 41.68 o 4 22 0 733.68 696.28 106.31 o 5 22 0 31.38 42.65 20.44 o 1 23 0 16.03 62.51 17.16 o 2 23 0 49.57 79.15 18.78 o 3 23 0 66.81 102.47 20.36 o 4 23 0 70.54 50.67 58.48 o 5 23 0 0.06 1.92 20.87 o 0 24 0 2112.43 2278.92 134.05 o 1 24 0 7.93 23.20 18.65 o 2 24 0 27.19 17.78 19.40 o 3 24 0 460.96 477.67 49.18 o 4 24 0 505.15 438.66 46.47 o 5 24 0 11.09 7.52 40.64 o 1 25 0 213.44 246.80 24.07 o 2 25 0 19.73 5.52 18.88 o 3 25 0 65.10 76.51 35.50 o 4 25 0 157.07 181.99 36.48 o 0 26 0 182.70 229.21 33.79 o 1 26 0 496.52 544.53 35.07 o 2 26 0 256.34 264.87 25.10 o 3 26 0 280.50 325.67 36.88 o 4 26 0 196.09 193.37 34.98 o 1 27 0 107.06 117.40 21.54 o 2 27 0 27.78 45.79 21.49 o 3 27 0 10.86 16.29 20.59 o 0 28 0 295.97 358.38 44.58 o 1 28 0 240.34 300.70 26.71 o 2 28 0 4.31 36.80 21.12 o 3 28 0 232.97 292.55 36.83 o 1 29 0 29.90 56.12 22.51 o 2 29 0 82.24 84.79 22.75 o 0 30 0 107.34 142.23 34.84 o 1 30 0 210.74 270.95 28.84 o -8 1 1 69.45 71.04 19.87 o -7 1 1 257.96 250.31 21.27 o -6 1 1 950.63 991.01 42.74 o -5 1 1 3256.11 3072.63 92.58 o -4 1 1 666.06 663.95 23.42 o -3 1 1 2275.87 2355.67 70.21 o -2 1 1 7072.57 7554.66 194.02 o -1 1 1 154.34 160.99 8.74 o 0 1 1 19.23 43.96 5.42 o 1 1 1 139.08 138.27 8.19 o 2 1 1 13245.14 12678.32 323.53 o 3 1 1 1638.47 1582.14 37.87 o 4 1 1 671.48 668.43 20.84 o 5 1 1 2241.00 2241.09 60.53 o 6 1 1 273.01 293.73 16.22 o 7 1 1 67.87 78.73 13.03 o 8 1 1 60.89 74.74 14.82 o -8 2 1 9.62 20.65 20.46 o -7 2 1 2.50 -2.72 16.26 o -6 2 1 968.35 887.92 32.02 o -5 2 1 21.30 20.03 8.78 o -4 2 1 128.87 108.12 8.88 o -3 2 1 1099.27 1148.39 31.12 o -2 2 1 38.97 39.43 3.39 o -1 2 1 2116.08 2229.97 91.04 o 0 2 1 543.06 533.14 20.25 o 1 2 1 11426.89 10398.81 251.21 o 2 2 1 351.40 340.81 9.59 o 3 2 1 25.79 41.12 3.65 o 4 2 1 16.40 11.07 4.91 o 5 2 1 0.37 -0.83 8.05 o 6 2 1 279.54 292.56 15.20 o 7 2 1 48.06 40.82 12.98 o 8 2 1 37.86 43.00 15.48 o -8 3 1 19.76 30.50 20.34 o -7 3 1 5.31 7.83 13.22 o -6 3 1 1217.73 1204.21 42.78 o -5 3 1 925.52 904.76 44.63 o -4 3 1 4.22 -5.79 5.29 o -3 3 1 3153.32 3157.71 82.15 o -2 3 1 8432.02 8708.60 222.80 o -1 3 1 14770.90 16731.00 716.86 o 0 3 1 364.40 365.13 12.08 o 1 3 1 17181.05 16241.67 1255.20 o 2 3 1 9716.34 9393.62 216.60 o 3 3 1 2873.01 2926.97 68.61 o 4 3 1 263.96 238.97 11.22 o 5 3 1 1798.70 1752.96 48.32 o 6 3 1 2450.52 2525.42 68.27 o 7 3 1 23.82 44.72 12.70 o 8 3 1 17.01 24.17 16.58 o -8 4 1 12.08 19.29 20.27 o -7 4 1 12.65 -4.08 13.59 o -6 4 1 222.71 235.12 21.81 o -5 4 1 129.69 140.25 11.17 o -4 4 1 1486.09 1454.07 39.55 o -3 4 1 63.86 84.69 5.54 o -2 4 1 0.98 1.69 3.67 o -1 4 1 14663.92 16536.29 1094.50 o 0 4 1 5257.65 5688.93 172.29 o 1 4 1 1105.85 1046.07 28.28 o 2 4 1 484.83 451.96 12.18 o 3 4 1 1486.45 1464.17 35.37 o 4 4 1 902.17 818.83 21.70 o 5 4 1 16.99 10.68 8.47 o 6 4 1 11.62 26.87 10.74 o 7 4 1 141.27 160.48 14.93 o 8 4 1 63.71 71.46 27.62 o -8 5 1 36.99 16.07 30.09 o -7 5 1 22.35 12.68 15.95 o -6 5 1 537.26 533.97 23.26 o -5 5 1 1086.66 1020.75 38.62 o -4 5 1 99.58 115.11 7.44 o -3 5 1 315.32 274.72 10.31 o -2 5 1 9865.31 10377.93 433.74 o -1 5 1 9285.44 10204.96 634.81 o 0 5 1 508.78 522.43 17.01 o 1 5 1 3608.61 3460.90 91.47 o 2 5 1 3531.54 3346.83 71.70 o 3 5 1 13.95 10.25 3.28 o 4 5 1 271.31 326.26 11.51 o 5 5 1 1147.34 1160.61 33.85 o 6 5 1 116.33 141.51 12.09 o 7 5 1 25.24 33.64 14.99 o 8 5 1 29.74 40.82 17.58 o -8 6 1 81.97 97.46 17.68 o -7 6 1 241.46 243.81 20.12 o -6 6 1 11.03 11.65 11.32 o -5 6 1 290.97 280.09 13.58 o -4 6 1 741.13 651.78 32.16 o -3 6 1 6391.36 6643.13 287.86 o -2 6 1 606.62 628.62 31.33 o -1 6 1 1161.15 1160.96 46.31 o 0 6 1 7241.45 7704.96 233.51 o 1 6 1 901.76 895.13 44.05 o 2 6 1 641.98 631.12 18.34 o 3 6 1 1420.90 1324.61 32.33 o 4 6 1 706.12 670.76 18.64 o 5 6 1 186.05 195.06 14.14 o 6 6 1 8.94 -0.52 12.50 o 7 6 1 126.03 147.09 17.68 o 8 6 1 11.39 9.55 21.84 o -8 7 1 0.55 13.40 16.47 o -7 7 1 32.64 46.33 18.29 o -6 7 1 147.72 167.19 14.67 o -5 7 1 26.63 26.73 6.81 o -4 7 1 190.22 201.84 14.96 o -3 7 1 3158.04 3497.29 197.45 o -2 7 1 1500.10 1456.69 75.61 o -1 7 1 1843.36 1847.94 48.52 o 0 7 1 371.10 385.06 23.55 o 1 7 1 6538.61 6489.16 299.75 o 2 7 1 1207.48 1158.20 36.62 o 3 7 1 3234.52 3187.32 74.89 o 4 7 1 819.84 867.95 29.16 o 5 7 1 9.08 9.52 10.49 o 6 7 1 144.37 179.89 17.39 o 7 7 1 50.38 55.47 20.88 o 8 7 1 5.93 11.89 21.30 o -8 8 1 60.28 89.58 17.67 o -7 8 1 293.34 308.69 19.94 o -6 8 1 521.51 492.93 46.40 o -5 8 1 210.22 212.84 10.64 o -4 8 1 2822.08 2965.32 169.65 o -3 8 1 1864.06 1791.33 119.91 o -2 8 1 2441.01 2695.28 135.41 o -1 8 1 2843.41 3031.83 79.03 o 0 8 1 6751.32 7222.34 273.47 o 1 8 1 3561.59 3523.88 124.37 o 2 8 1 891.52 924.48 24.33 o 3 8 1 2842.54 2737.88 64.87 o 4 8 1 1937.08 1934.78 59.79 o 5 8 1 690.13 657.94 36.94 o 6 8 1 280.86 289.93 27.31 o 7 8 1 283.82 289.94 25.04 o -8 9 1 8.76 12.70 17.23 o -7 9 1 50.44 54.86 15.88 o -6 9 1 323.50 336.38 20.93 o -5 9 1 185.75 195.35 9.83 o -4 9 1 11.37 20.72 5.87 o -3 9 1 340.22 325.32 15.31 o -2 9 1 3268.98 3422.66 158.20 o -1 9 1 1777.98 1721.36 40.85 o 0 9 1 12.45 8.66 5.79 o 1 9 1 2277.12 2192.66 68.07 o 2 9 1 3405.48 3405.84 79.86 o 3 9 1 250.47 242.89 10.19 o 4 9 1 82.18 105.92 10.85 o 5 9 1 59.36 84.48 11.79 o 6 9 1 316.06 314.87 19.73 o 7 9 1 0.99 -7.81 18.64 o -7 10 1 757.80 739.52 60.75 o -6 10 1 152.99 127.06 11.73 o -5 10 1 366.87 386.32 27.88 o -4 10 1 1887.14 1818.25 127.55 o -3 10 1 2808.61 2759.12 154.59 o -2 10 1 287.68 314.85 14.51 o -1 10 1 723.31 728.17 24.03 o 0 10 1 8965.56 9325.31 241.09 o 1 10 1 1266.30 1208.84 39.32 o 2 10 1 52.01 49.87 4.80 o 3 10 1 2280.02 2292.99 55.02 o 4 10 1 2386.05 2318.82 79.31 o 5 10 1 15.85 19.30 10.74 o 6 10 1 241.32 236.16 21.43 o 7 10 1 506.19 513.31 43.75 o -7 11 1 107.12 107.29 16.70 o -6 11 1 8.81 11.62 9.76 o -5 11 1 0.72 -11.08 7.39 o -4 11 1 30.48 39.39 6.55 o -3 11 1 51.12 34.22 5.41 o -2 11 1 257.38 222.81 13.76 o -1 11 1 119.67 117.17 6.64 o 0 11 1 77.17 145.11 44.89 o 1 11 1 664.72 659.80 48.02 o 2 11 1 4.46 2.16 4.25 o 3 11 1 43.53 67.74 6.24 o 4 11 1 20.85 25.03 6.29 o 5 11 1 8.76 8.36 13.57 o 6 11 1 78.42 86.49 19.12 o 7 11 1 123.94 137.41 22.23 o -7 12 1 187.20 208.38 32.59 o -6 12 1 58.47 42.17 10.52 o -5 12 1 318.39 292.68 25.62 o -4 12 1 2004.53 2001.58 127.16 o -3 12 1 2127.15 2038.77 78.90 o -2 12 1 17.42 21.63 4.59 o -1 12 1 2684.37 2666.19 70.30 o 0 12 1 6555.03 6567.06 170.31 o 1 12 1 621.12 536.20 25.81 o 2 12 1 23.05 26.18 4.98 o 3 12 1 3514.36 3474.14 82.32 o 4 12 1 1768.59 1730.79 55.96 o 5 12 1 141.54 151.11 19.93 o 6 12 1 168.87 170.07 19.78 o 7 12 1 328.05 348.60 28.23 o -7 13 1 35.47 24.77 21.93 o -6 13 1 0.82 -9.83 13.69 o -5 13 1 51.01 48.35 9.74 o -4 13 1 70.61 62.90 7.29 o -3 13 1 30.84 29.87 5.87 o -2 13 1 51.44 62.00 5.25 o -1 13 1 1170.27 1275.78 35.15 o 0 13 1 53.95 78.12 14.32 o 1 13 1 2613.65 3158.18 134.35 o 2 13 1 20.16 24.15 4.93 o 3 13 1 48.03 56.63 7.96 o 4 13 1 1.12 6.13 9.81 o 5 13 1 2.07 5.56 10.45 o 6 13 1 38.14 30.41 18.11 o 7 13 1 20.47 12.90 19.36 o -7 14 1 284.22 363.93 78.04 o -6 14 1 236.34 190.28 31.31 o -5 14 1 538.60 475.97 34.03 o -4 14 1 1809.27 1690.20 104.87 o -3 14 1 2694.82 2502.56 115.83 o -2 14 1 89.31 81.57 5.85 o -1 14 1 1414.20 1311.94 36.18 o 0 14 1 2204.68 1914.86 51.18 o 1 14 1 4172.00 4646.62 142.84 o 2 14 1 180.45 197.70 13.06 o 3 14 1 1401.82 1384.28 40.19 o 4 14 1 2685.26 2626.75 82.68 o 5 14 1 315.39 329.09 20.94 o 6 14 1 92.07 77.72 17.98 o 7 14 1 80.67 125.84 23.56 o -7 15 1 24.22 42.14 36.15 o -6 15 1 0.79 -6.89 13.43 o -5 15 1 10.84 6.90 11.43 o -4 15 1 119.37 124.46 8.95 o -3 15 1 5.05 14.26 6.15 o -2 15 1 812.83 772.39 27.39 o -1 15 1 325.84 326.79 12.99 o 0 15 1 4.10 19.93 10.62 o 1 15 1 409.04 478.97 21.00 o 2 15 1 412.82 442.01 26.78 o 3 15 1 53.06 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