#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217770.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_2217770_Fobs loop_ _publ_author_name 'Yang, Zhiping' 'Li, Shuyan' _publ_section_title ; 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-nitrobenzylideneamino)-1H-pyrazole-3-carbonitrile ; _journal_coeditor_code FL2181 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o645 _journal_volume 64 _journal_year 2008 _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 100.753 _cell_angle_gamma 90.000 _cell_length_a 8.0925 _cell_length_b 13.0406 _cell_length_c 19.7165 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file fl2181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zp56m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 289.01 _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 2 0 0 7174.89 7702.45 221.76 o 4 0 0 53.06 48.71 8.82 o 6 0 0 2713.27 2633.86 81.97 o 8 0 0 356.94 336.17 35.79 o 1 1 0 127.60 125.99 4.34 o 2 1 0 221.14 166.75 5.79 o 3 1 0 1475.79 1583.40 34.21 o 4 1 0 2438.78 2459.67 52.63 o 5 1 0 1787.51 1886.46 41.99 o 6 1 0 0.76 12.02 5.14 o 7 1 0 621.21 626.15 19.09 o 8 1 0 2.07 0.00 8.66 o 9 1 0 5.75 0.00 18.97 o 10 1 0 26.59 17.09 24.46 o 0 2 0 21236.96 20767.81 486.51 o 1 2 0 3474.61 3888.74 80.21 o 2 2 0 18755.31 20183.76 409.90 o 3 2 0 10577.56 11470.73 233.59 o 4 2 0 1045.15 937.52 22.09 o 5 2 0 107.21 120.41 6.65 o 6 2 0 2546.24 2609.91 57.50 o 7 2 0 225.87 213.31 12.98 o 8 2 0 421.52 462.57 25.43 o 9 2 0 29.84 26.09 13.99 o 10 2 0 92.79 95.50 29.25 o 1 3 0 1.36 0.00 1.54 o 2 3 0 1966.48 2073.99 38.54 o 3 3 0 240.60 240.22 6.62 o 4 3 0 36.34 35.18 3.82 o 5 3 0 221.67 199.14 8.85 o 6 3 0 185.57 165.13 10.30 o 7 3 0 62.28 70.86 12.66 o 8 3 0 0.40 3.43 11.84 o 9 3 0 146.60 159.64 18.14 o 0 4 0 57.28 69.87 4.96 o 1 4 0 21.15 16.38 3.11 o 2 4 0 11240.09 12167.98 248.33 o 3 4 0 65.47 61.49 4.01 o 4 4 0 5371.12 5433.00 100.72 o 5 4 0 591.81 568.32 19.02 o 6 4 0 16.76 15.71 8.87 o 7 4 0 695.51 650.01 29.72 o 8 4 0 83.44 88.82 18.70 o 9 4 0 49.12 73.05 15.80 o 1 5 0 54.67 60.89 2.58 o 2 5 0 5.26 10.18 2.39 o 3 5 0 2867.60 3159.44 59.21 o 4 5 0 237.33 212.05 5.99 o 5 5 0 998.52 1025.31 37.39 o 6 5 0 20.95 28.81 10.47 o 7 5 0 111.31 77.81 13.31 o 8 5 0 30.78 29.61 14.82 o 9 5 0 123.19 137.46 18.77 o 0 6 0 6263.58 6994.07 165.50 o 1 6 0 2826.81 2721.58 46.71 o 2 6 0 6100.14 6447.05 119.22 o 3 6 0 417.24 453.71 12.40 o 4 6 0 1355.83 1279.22 35.43 o 5 6 0 696.02 693.57 23.08 o 6 6 0 74.83 74.53 13.19 o 7 6 0 192.26 168.86 22.31 o 8 6 0 89.10 84.10 15.96 o 9 6 0 40.83 47.55 28.66 o 1 7 0 1108.28 1273.45 23.21 o 2 7 0 73.29 64.92 4.06 o 3 7 0 21.47 18.66 4.81 o 4 7 0 51.69 48.92 8.45 o 5 7 0 346.96 356.32 24.48 o 6 7 0 106.26 116.65 14.57 o 7 7 0 12.33 6.13 12.47 o 8 7 0 0.26 0.20 14.07 o 9 7 0 14.98 0.00 15.22 o 0 8 0 756.28 669.85 19.63 o 1 8 0 1975.21 1806.65 35.88 o 2 8 0 3419.44 3516.45 75.39 o 3 8 0 1918.70 1821.43 41.76 o 4 8 0 403.69 419.84 14.62 o 5 8 0 130.57 144.96 9.48 o 6 8 0 367.19 441.54 24.92 o 7 8 0 395.18 378.29 24.24 o 8 8 0 70.18 56.08 16.78 o 1 9 0 692.41 697.67 16.52 o 2 9 0 20.43 15.53 5.32 o 3 9 0 50.86 69.48 14.16 o 4 9 0 105.20 77.75 8.04 o 5 9 0 1.50 0.00 6.63 o 6 9 0 10.32 8.99 12.22 o 7 9 0 88.44 97.70 28.89 o 8 9 0 0.49 0.00 15.23 o 0 10 0 2959.42 3057.06 94.59 o 1 10 0 1401.50 1419.48 33.73 o 2 10 0 245.06 238.94 16.86 o 3 10 0 1183.15 1335.21 41.68 o 4 10 0 977.37 950.72 26.29 o 5 10 0 760.45 794.91 28.15 o 6 10 0 42.23 49.80 13.67 o 7 10 0 270.19 299.88 23.58 o 8 10 0 24.26 55.04 22.58 o 1 11 0 206.59 212.53 15.81 o 2 11 0 0.70 0.00 5.94 o 3 11 0 7.26 26.03 7.26 o 4 11 0 202.72 175.29 13.32 o 5 11 0 37.77 32.31 9.00 o 6 11 0 27.72 9.95 16.70 o 7 11 0 64.44 76.50 17.44 o 0 12 0 44.72 49.95 17.33 o 1 12 0 355.43 360.99 29.79 o 2 12 0 269.55 249.84 14.79 o 3 12 0 1360.59 1375.09 41.47 o 4 12 0 189.23 175.98 11.88 o 5 12 0 870.65 759.63 24.79 o 6 12 0 1.14 12.36 14.64 o 7 12 0 117.57 99.06 19.74 o 1 13 0 24.10 14.10 13.25 o 2 13 0 99.48 102.47 11.88 o 3 13 0 129.66 139.04 13.42 o 4 13 0 57.90 90.80 16.32 o 5 13 0 1.27 1.00 9.45 o 6 13 0 6.52 41.37 16.86 o 0 14 0 8.08 2.90 18.90 o 1 14 0 931.35 1009.09 43.21 o 2 14 0 2.80 0.69 13.26 o 3 14 0 180.46 166.91 28.71 o 4 14 0 2.97 0.00 11.07 o 5 14 0 93.27 100.79 15.03 o 1 15 0 11.32 20.37 15.55 o 2 15 0 11.47 0.00 15.03 o 3 15 0 2.32 0.00 16.03 o 4 15 0 38.58 57.93 13.94 o 0 16 0 11.27 0.00 26.19 o 1 16 0 177.58 235.46 33.75 o 2 16 0 35.62 70.17 18.58 o -9 0 1 328.45 349.38 33.64 o -7 0 1 1225.71 1186.15 42.41 o -5 0 1 2375.58 2351.14 72.46 o -3 0 1 7884.81 8004.20 231.28 o -1 0 1 1158.49 1357.46 40.50 o 1 0 1 8346.23 8709.96 250.31 o 3 0 1 3063.90 3060.10 90.56 o 5 0 1 1935.78 1980.25 62.18 o 7 0 1 1126.57 1195.12 42.81 o 9 0 1 523.39 521.48 40.77 o -10 1 1 63.39 113.38 28.23 o -9 1 1 18.96 20.54 19.99 o -8 1 1 53.50 63.85 10.15 o -7 1 1 71.58 83.60 7.70 o -6 1 1 458.81 445.72 14.34 o -5 1 1 488.62 488.46 14.01 o -4 1 1 1713.79 1795.67 39.24 o -3 1 1 21.17 21.94 4.27 o -2 1 1 6588.12 7383.43 150.59 o -1 1 1 3644.45 3972.84 81.31 o 0 1 1 0.58 10.43 1.80 o 1 1 1 8709.47 9823.99 178.55 o 2 1 1 2.09 0.00 1.76 o 3 1 1 235.88 212.85 6.93 o 4 1 1 1484.32 1431.38 32.06 o 5 1 1 2003.27 2055.47 45.48 o 6 1 1 68.05 72.03 6.55 o 7 1 1 14.25 10.03 6.49 o 8 1 1 76.10 72.92 10.98 o 9 1 1 77.63 67.19 22.74 o 10 1 1 10.95 17.33 23.76 o -10 2 1 10.80 12.23 23.76 o -9 2 1 110.23 147.93 26.42 o -8 2 1 7.46 0.00 11.10 o -7 2 1 1245.39 1244.51 36.47 o -6 2 1 401.28 346.23 12.29 o -5 2 1 4607.38 4781.84 100.19 o -4 2 1 915.74 966.77 22.62 o -3 2 1 15784.60 16984.94 344.81 o -2 2 1 2390.84 2476.89 51.49 o -1 2 1 811.84 894.50 22.63 o 0 2 1 490.19 548.74 11.23 o 1 2 1 9236.96 9547.00 158.26 o 2 2 1 2688.77 2776.68 51.56 o 3 2 1 9820.80 10347.65 211.05 o 4 2 1 289.94 248.17 12.40 o 5 2 1 1541.05 1526.90 34.86 o 6 2 1 32.18 24.30 6.16 o 7 2 1 995.64 1046.63 32.08 o 8 2 1 20.14 20.24 17.13 o 9 2 1 254.73 238.27 20.62 o -10 3 1 22.66 6.74 25.87 o -9 3 1 5.05 0.42 13.22 o -8 3 1 214.34 230.15 18.19 o -7 3 1 132.04 121.27 27.87 o -6 3 1 22.47 16.49 6.50 o -5 3 1 121.32 126.02 7.18 o -4 3 1 2272.63 2308.08 49.49 o -3 3 1 651.54 640.00 13.58 o -2 3 1 7066.13 7501.66 175.54 o -1 3 1 24.16 22.36 5.53 o 0 3 1 2483.64 2839.00 48.30 o 1 3 1 1402.49 1525.70 29.03 o 2 3 1 2424.46 2511.84 42.58 o 3 3 1 513.68 504.58 13.76 o 4 3 1 235.79 259.32 13.75 o 5 3 1 1093.99 1076.14 40.33 o 6 3 1 1534.94 1387.20 38.67 o 7 3 1 82.45 85.13 12.80 o 8 3 1 565.32 592.31 29.71 o 9 3 1 2.78 0.00 13.64 o -9 4 1 9.73 12.77 14.15 o -8 4 1 60.65 37.50 16.39 o -7 4 1 874.14 887.79 62.45 o -6 4 1 963.62 950.72 51.36 o -5 4 1 7836.02 8203.09 195.13 o -4 4 1 936.45 914.07 21.55 o -3 4 1 5400.00 5781.22 96.56 o -2 4 1 536.45 575.03 16.70 o -1 4 1 14507.46 15690.91 319.41 o 0 4 1 2826.91 2806.36 47.52 o 1 4 1 8953.09 9663.48 160.63 o 2 4 1 6850.00 7554.15 155.05 o 3 4 1 10319.18 10875.39 180.36 o 4 4 1 504.11 511.56 12.31 o 5 4 1 1263.29 1183.39 28.02 o 6 4 1 31.86 31.05 16.11 o 7 4 1 230.79 242.57 18.55 o 8 4 1 27.22 41.12 13.69 o 9 4 1 93.80 121.31 17.75 o -9 5 1 4.83 8.25 15.47 o -8 5 1 12.90 0.63 16.31 o -7 5 1 178.77 168.37 16.02 o -6 5 1 156.82 185.06 14.91 o -5 5 1 1449.98 1446.23 49.48 o -4 5 1 777.54 828.53 20.25 o -3 5 1 815.60 784.93 18.72 o -2 5 1 271.21 294.24 10.82 o -1 5 1 139.55 121.54 3.74 o 0 5 1 220.53 180.77 4.81 o 1 5 1 5241.15 6162.09 103.17 o 2 5 1 3802.25 4711.54 87.51 o 3 5 1 1377.61 1209.05 24.23 o 4 5 1 20.16 21.44 2.83 o 5 5 1 1600.25 1610.24 54.53 o 6 5 1 840.93 838.47 34.26 o 7 5 1 61.84 67.56 13.77 o 8 5 1 138.82 111.45 16.44 o 9 5 1 7.53 0.00 14.74 o -9 6 1 221.12 231.97 22.92 o -8 6 1 112.22 124.62 21.56 o -7 6 1 925.03 866.10 37.03 o -6 6 1 953.21 978.09 61.98 o -5 6 1 2701.78 2739.91 86.73 o -4 6 1 606.61 569.21 26.66 o -3 6 1 1844.52 1761.00 45.82 o -2 6 1 5037.05 5633.73 116.68 o -1 6 1 832.08 829.34 15.57 o 0 6 1 8457.21 9370.58 156.27 o 1 6 1 115.05 111.97 4.03 o 2 6 1 1146.07 1361.43 28.80 o 3 6 1 2661.56 2594.93 49.91 o 4 6 1 595.28 481.58 31.12 o 5 6 1 1657.96 1715.96 46.43 o 6 6 1 839.26 809.07 33.70 o 7 6 1 405.30 392.07 23.72 o 8 6 1 58.72 44.03 14.44 o 9 6 1 122.69 150.28 21.03 o -9 7 1 1.92 0.00 15.52 o -8 7 1 65.88 62.96 15.56 o -7 7 1 17.65 29.76 13.29 o -6 7 1 10.67 26.17 11.64 o -5 7 1 11.21 2.41 7.34 o -4 7 1 5.57 4.61 5.99 o -3 7 1 1686.65 1590.82 42.39 o -2 7 1 539.71 600.42 13.84 o -1 7 1 65.51 72.58 4.12 o 0 7 1 179.37 209.01 6.35 o 1 7 1 381.41 357.59 8.37 o 2 7 1 260.48 261.80 8.14 o 3 7 1 28.26 29.65 5.08 o 4 7 1 540.78 505.83 15.67 o 5 7 1 247.26 233.64 10.66 o 6 7 1 3.45 3.89 11.01 o 7 7 1 6.83 10.16 12.44 o 8 7 1 4.90 0.00 13.33 o 9 7 1 18.87 0.00 18.15 o -8 8 1 280.15 249.00 38.93 o -7 8 1 6.82 8.15 13.25 o -6 8 1 323.86 305.30 28.19 o -5 8 1 50.64 48.67 14.73 o -4 8 1 1462.71 1475.26 43.38 o -3 8 1 2215.34 2296.28 51.34 o -2 8 1 610.90 567.12 16.36 o -1 8 1 4830.43 4875.67 91.31 o 0 8 1 1952.23 2096.74 37.15 o 1 8 1 1535.68 1443.97 29.53 o 2 8 1 1380.80 1385.15 32.48 o 3 8 1 565.72 487.91 17.65 o 4 8 1 931.13 818.02 51.98 o 5 8 1 1184.36 1183.28 30.29 o 6 8 1 1164.57 1220.24 60.84 o 7 8 1 168.47 183.43 24.62 o 8 8 1 302.16 343.77 25.61 o -8 9 1 80.42 92.83 19.14 o -7 9 1 0.29 3.06 13.22 o -6 9 1 362.64 367.49 36.89 o -5 9 1 8.55 10.66 7.04 o -4 9 1 25.13 8.30 6.15 o -3 9 1 232.92 246.91 15.02 o -2 9 1 1.11 5.09 5.26 o -1 9 1 57.18 53.10 7.66 o 0 9 1 2766.48 2821.61 61.42 o 1 9 1 32.04 37.41 4.72 o 2 9 1 637.90 647.44 21.11 o 3 9 1 180.48 159.93 15.74 o 4 9 1 1621.20 1654.02 39.66 o 5 9 1 476.50 483.24 31.77 o 6 9 1 83.15 80.57 14.93 o 7 9 1 168.68 170.53 53.87 o 8 9 1 83.28 141.32 30.27 o -8 10 1 2.90 15.12 17.57 o -7 10 1 0.96 0.76 14.65 o -6 10 1 104.24 80.53 16.49 o -5 10 1 139.71 134.75 13.48 o -4 10 1 549.28 517.80 18.17 o -3 10 1 234.12 215.38 10.82 o -2 10 1 3818.09 3788.43 81.96 o -1 10 1 368.51 315.31 20.80 o 0 10 1 2496.39 2484.28 55.28 o 1 10 1 834.66 788.61 25.20 o 2 10 1 4719.46 4855.91 103.37 o 3 10 1 4.77 0.00 6.07 o 4 10 1 1191.75 1276.73 32.81 o 5 10 1 256.07 253.22 13.06 o 6 10 1 315.54 287.85 21.64 o 7 10 1 201.76 235.66 22.30 o 8 10 1 2.99 0.00 23.84 o -7 11 1 13.25 18.05 16.27 o -6 11 1 47.57 85.60 14.71 o -5 11 1 54.06 65.28 11.37 o -4 11 1 112.58 125.79 10.43 o -3 11 1 605.02 589.63 19.10 o -2 11 1 83.14 58.66 7.47 o -1 11 1 18.72 17.83 7.60 o 0 11 1 7.82 1.72 9.15 o 1 11 1 376.74 383.42 16.48 o 2 11 1 5.03 17.49 9.83 o 3 11 1 48.38 48.90 9.33 o 4 11 1 50.51 42.48 8.47 o 5 11 1 300.45 331.55 14.91 o 6 11 1 25.42 18.71 13.99 o 7 11 1 89.93 119.58 20.14 o -7 12 1 48.18 73.25 19.02 o -6 12 1 271.99 312.89 18.61 o -5 12 1 13.20 26.41 9.34 o -4 12 1 717.15 717.43 33.59 o -3 12 1 288.81 247.09 15.03 o -2 12 1 309.99 358.94 17.37 o -1 12 1 6.56 3.78 7.47 o 0 12 1 502.84 497.07 25.50 o 1 12 1 8.77 24.84 10.82 o 2 12 1 333.17 295.53 30.81 o 3 12 1 6.51 36.85 13.40 o 4 12 1 1462.23 1449.57 37.69 o 5 12 1 6.73 5.32 9.15 o 6 12 1 91.78 103.26 17.75 o -6 13 1 31.61 34.85 12.91 o -5 13 1 0.30 12.47 9.96 o -4 13 1 116.69 134.71 17.52 o -3 13 1 5.91 8.55 9.45 o -2 13 1 223.07 218.65 15.03 o -1 13 1 8.90 5.40 11.89 o 0 13 1 22.76 6.57 11.35 o 1 13 1 15.20 0.00 11.40 o 2 13 1 170.34 165.99 17.92 o 3 13 1 1.07 2.31 9.44 o 4 13 1 2.74 0.04 9.90 o 5 13 1 2.71 12.98 9.97 o 6 13 1 25.65 14.87 17.80 o -5 14 1 0.18 2.16 12.33 o -4 14 1 287.09 275.51 18.51 o -3 14 1 76.65 60.97 11.92 o -2 14 1 674.01 662.78 52.14 o -1 14 1 251.51 250.44 44.81 o 0 14 1 855.80 839.78 37.97 o 1 14 1 0.18 39.36 15.71 o 2 14 1 447.33 421.61 26.73 o 3 14 1 66.97 77.13 12.31 o 4 14 1 121.64 136.47 26.49 o 5 14 1 0.54 2.30 12.30 o -4 15 1 22.80 17.47 12.22 o -3 15 1 1.83 11.07 16.31 o -2 15 1 63.82 77.81 22.19 o -1 15 1 55.48 79.54 17.36 o 0 15 1 0.74 7.07 14.14 o 1 15 1 8.64 27.42 15.81 o 2 15 1 27.74 24.36 33.05 o 3 15 1 151.60 160.37 20.26 o 4 15 1 26.30 29.88 16.95 o -2 16 1 592.96 522.82 36.97 o -1 16 1 11.76 0.00 17.15 o 0 16 1 317.26 368.48 60.37 o 1 16 1 7.77 21.48 17.43 o 2 16 1 224.95 306.10 26.42 o -8 0 2 400.82 421.51 33.17 o -6 0 2 67.83 69.52 9.06 o -4 0 2 11812.92 12958.63 373.66 o -2 0 2 14589.67 16384.78 470.24 o 0 0 2 16063.18 15894.36 453.07 o 2 0 2 8761.09 9200.59 265.25 o 4 0 2 9003.21 9102.22 264.18 o 6 0 2 711.11 710.98 27.88 o 8 0 2 800.06 772.98 33.23 o -10 1 2 3.78 38.73 23.76 o -9 1 2 15.33 51.43 21.72 o -8 1 2 145.60 145.27 12.33 o -7 1 2 142.78 147.70 10.49 o -6 1 2 106.93 94.26 6.90 o -5 1 2 1022.13 1109.85 26.27 o -4 1 2 179.57 193.47 7.22 o -3 1 2 210.23 217.22 17.52 o -2 1 2 17330.82 19582.13 396.72 o -1 1 2 2569.55 2767.28 82.55 o 0 1 2 3007.67 3209.28 75.77 o 1 1 2 1173.73 1395.89 23.80 o 2 1 2 120.42 134.59 6.55 o 3 1 2 7446.39 7819.60 160.22 o 4 1 2 1281.09 1332.95 30.26 o 5 1 2 995.05 906.93 22.80 o 6 1 2 224.52 221.58 9.79 o 7 1 2 20.66 16.85 6.55 o 8 1 2 148.98 148.37 12.54 o 9 1 2 283.55 293.55 31.21 o -10 2 2 268.88 298.81 36.07 o -9 2 2 1.55 4.15 12.34 o -8 2 2 713.21 829.32 35.20 o -7 2 2 35.42 21.00 7.93 o -6 2 2 3286.89 3246.19 70.06 o -5 2 2 527.63 481.66 13.84 o -4 2 2 6699.66 7031.27 167.31 o -3 2 2 11.29 20.44 4.47 o -2 2 2 1796.20 1810.09 43.81 o -1 2 2 111.04 114.37 3.80 o 0 2 2 2152.96 2244.80 46.52 o 1 2 2 55642.17 52894.82 874.44 o 2 2 2 12341.47 13163.17 239.10 o 3 2 2 565.64 561.44 14.08 o 4 2 2 2751.50 2759.30 58.98 o 5 2 2 55.04 45.15 5.86 o 6 2 2 2586.22 2535.79 56.21 o 7 2 2 54.79 52.49 8.97 o 8 2 2 398.91 434.31 24.67 o 9 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