#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220772.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_2220772_Fobs loop_ _publ_author_name 'Bukhari, Mujahid Hussain' 'Siddiqui, Hamid Latif' 'Ahmad, Naveed' 'Siddiqui, Waseeq Ahmad' 'Parvez, Masood' _publ_section_title ; 4-(4-Bromophenyl)-6-(4-chlorophenyl)pyrimidin-2-ylamine ; _journal_coeditor_code FJ2180 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o390 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.810 _cell_angle_gamma 90.000 _cell_length_a 39.3430 _cell_length_b 3.8510 _cell_length_c 22.6200 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8310 _[local]_cod_data_source_file fj2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 483.98 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 10 0 0 3716.73 3406.80 212.60 o 12 0 0 3576.22 4643.91 186.17 o 14 0 0 43908.44 39653.64 996.35 o 16 0 0 503.07 591.84 70.10 o 18 0 0 205.85 0.00 57.46 o 20 0 0 7665.89 7297.98 207.43 o 22 0 0 14805.11 14691.34 367.74 o 24 0 0 22740.46 24907.13 598.16 o 26 0 0 5451.20 6036.73 223.52 o 28 0 0 6200.28 6752.11 236.73 o 30 0 0 312.90 275.81 131.01 o 32 0 0 1649.32 1675.53 124.11 o 34 0 0 205.53 125.84 91.94 o 36 0 0 1191.29 1142.88 122.96 o 38 0 0 4226.56 3816.49 355.68 o 1 1 0 3961.62 4494.73 145.64 o 3 1 0 2082.31 2751.18 100.27 o 5 1 0 2711.73 2302.95 69.58 o 7 1 0 62429.71 59972.20 727.99 o 9 1 0 178.81 143.24 30.94 o 11 1 0 166.98 236.76 45.12 o 13 1 0 9441.54 9486.28 179.83 o 15 1 0 15613.37 16220.50 296.26 o 17 1 0 4930.19 5146.68 106.91 o 19 1 0 25.53 169.49 58.34 o 21 1 0 8912.45 8919.42 318.39 o 23 1 0 2043.82 2010.45 148.53 o 25 1 0 3217.75 3030.07 457.38 o 27 1 0 9138.63 9053.92 273.61 o 29 1 0 76.45 -64.25 97.42 o 31 1 0 8234.34 8527.87 298.88 o 33 1 0 586.90 471.11 90.79 o 35 1 0 3854.02 3933.18 673.14 o 37 1 0 748.65 721.34 109.34 o 0 2 0 240.60 134.17 89.06 o 2 2 0 5286.63 5565.88 129.46 o 4 2 0 1721.78 1777.14 55.79 o 6 2 0 306.95 400.44 45.86 o 8 2 0 12106.32 13433.84 206.31 o 10 2 0 1077.54 1232.86 61.29 o 12 2 0 345.00 329.26 45.56 o 14 2 0 32.24 68.53 48.02 o 16 2 0 370.10 402.96 49.09 o 18 2 0 303.63 363.41 91.23 o 20 2 0 42.14 5.96 97.53 o 22 2 0 0.35 -79.84 57.07 o 24 2 0 492.86 537.73 64.48 o 26 2 0 100.92 72.53 78.26 o 28 2 0 120.95 137.30 77.09 o 30 2 0 314.67 314.06 99.63 o 32 2 0 283.15 437.72 103.78 o 34 2 0 142.12 -90.58 99.40 o 1 3 0 2882.71 2993.80 82.36 o 3 3 0 1502.14 1523.03 129.88 o 5 3 0 611.12 538.46 88.49 o 7 3 0 11935.77 12774.86 228.13 o 9 3 0 2526.24 2482.81 124.49 o 11 3 0 996.77 1225.36 73.45 o 13 3 0 1342.83 1447.44 70.67 o 15 3 0 918.11 1024.02 96.48 o 17 3 0 3903.25 3990.35 151.49 o 19 3 0 529.27 463.43 61.25 o 21 3 0 6403.83 6426.43 192.17 o 23 3 0 5.30 38.90 89.32 o 25 3 0 20.16 -15.42 74.97 o 27 3 0 732.00 843.13 95.87 o 29 3 0 1752.66 1266.32 210.56 o 0 4 0 3110.15 3427.72 295.34 o 2 4 0 94.50 162.99 89.83 o 4 4 0 373.59 174.10 79.65 o 6 4 0 1033.79 1256.51 111.96 o 8 4 0 1547.05 1444.97 144.14 o 10 4 0 11.73 20.75 93.30 o 12 4 0 0.08 119.35 87.53 o 14 4 0 4303.94 4834.67 227.12 o 16 4 0 14.48 16.99 274.45 o 18 4 0 1.96 65.08 82.31 o -39 1 1 1604.84 1436.42 130.10 o -37 1 1 2451.75 2451.89 241.62 o -35 1 1 986.81 1115.05 120.91 o -33 1 1 495.75 518.51 105.19 o -31 1 1 48.36 -33.28 114.63 o -29 1 1 10116.31 10603.18 603.62 o -27 1 1 5660.65 6285.53 405.95 o -25 1 1 4488.61 4788.71 170.03 o -23 1 1 4025.57 4076.18 135.90 o -21 1 1 58.51 119.54 51.30 o -19 1 1 8329.65 8077.63 163.88 o -17 1 1 404.11 447.02 64.44 o -15 1 1 23831.44 23612.79 377.63 o -13 1 1 3916.34 3724.68 84.14 o -11 1 1 2395.09 1974.27 55.46 o -9 1 1 6065.93 6135.87 133.11 o -7 1 1 863.62 619.15 67.34 o -5 1 1 2600.54 3051.62 93.28 o -3 1 1 93564.06 93040.47 1188.59 o -1 1 1 34049.79 33881.93 612.68 o 1 1 1 21271.84 21058.21 319.41 o 3 1 1 52575.11 53032.68 645.84 o 5 1 1 31141.98 29088.92 458.89 o 7 1 1 41031.04 39741.86 534.54 o 9 1 1 3659.50 4105.91 79.22 o 11 1 1 349.64 380.81 28.07 o 13 1 1 22305.99 22889.15 376.44 o 15 1 1 414.39 436.65 51.38 o 17 1 1 3055.67 3351.06 102.27 o 19 1 1 6537.41 6776.94 178.90 o 21 1 1 2052.40 2049.85 113.69 o 23 1 1 1538.28 1416.99 179.27 o 25 1 1 698.79 795.89 94.42 o 27 1 1 2711.52 2712.91 328.96 o 29 1 1 87.11 26.22 111.47 o 31 1 1 245.55 16.15 92.24 o 33 1 1 1681.67 1765.79 251.39 o 35 1 1 1415.32 1193.25 114.05 o 37 1 1 1698.00 1726.77 174.10 o -36 2 1 2107.19 1805.65 250.47 o -34 2 1 24.44 -29.80 107.82 o -32 2 1 3990.42 4502.30 219.84 o -30 2 1 638.44 645.69 107.47 o -28 2 1 224.41 256.07 71.97 o -26 2 1 6607.48 7021.97 173.93 o -24 2 1 3707.66 3902.13 115.19 o -22 2 1 8692.72 9194.11 211.27 o -20 2 1 555.53 682.92 57.48 o -18 2 1 16701.78 17337.72 336.89 o -16 2 1 5821.58 6121.18 143.94 o -14 2 1 451.14 401.20 50.90 o -12 2 1 35.55 -56.82 58.06 o -10 2 1 550.59 628.84 44.99 o -8 2 1 34857.84 34268.53 480.64 o -6 2 1 420.31 462.47 44.58 o -4 2 1 1951.71 1774.93 73.40 o -2 2 1 35540.52 36053.00 470.63 o 0 2 1 4278.86 3794.56 89.07 o 2 2 1 489.33 557.23 48.19 o 4 2 1 3372.32 3211.52 70.79 o 6 2 1 41732.43 41774.27 638.04 o 8 2 1 648.30 882.64 49.34 o 10 2 1 3002.48 2857.60 69.38 o 12 2 1 17202.16 17473.51 294.85 o 14 2 1 18820.92 19466.41 385.78 o 16 2 1 615.75 845.77 55.56 o 18 2 1 0.46 3.72 121.75 o 20 2 1 20205.81 20781.26 432.37 o 22 2 1 3.90 109.74 79.87 o 24 2 1 3366.00 3407.69 119.19 o 26 2 1 6944.81 7343.94 286.17 o 28 2 1 3934.89 3631.96 184.17 o 30 2 1 567.11 762.43 120.89 o 32 2 1 22.97 -88.24 172.95 o 34 2 1 4461.24 4235.36 266.60 o -29 3 1 827.65 687.23 83.24 o -27 3 1 661.55 501.16 139.12 o -25 3 1 1328.83 1260.39 107.69 o -23 3 1 1926.19 1754.33 96.19 o -21 3 1 1325.81 1303.10 114.34 o -19 3 1 914.63 908.96 85.28 o -17 3 1 24.74 84.13 67.54 o -15 3 1 3451.63 3207.39 124.28 o -13 3 1 690.93 897.82 161.81 o -11 3 1 6904.76 7287.08 197.55 o -9 3 1 3962.33 4634.92 184.95 o -7 3 1 3457.47 3944.65 117.15 o -5 3 1 3203.52 3318.23 163.61 o -3 3 1 171.57 203.80 52.49 o -1 3 1 14415.46 15694.87 252.46 o 1 3 1 48.88 58.20 63.78 o 3 3 1 699.68 644.16 58.27 o 5 3 1 6779.19 6941.99 219.36 o 7 3 1 1161.18 1355.40 96.73 o 9 3 1 1669.73 1743.52 75.89 o 11 3 1 879.13 906.71 62.63 o 13 3 1 4275.78 4347.24 165.96 o 15 3 1 104.04 -42.84 61.67 o 17 3 1 1755.71 1520.34 97.37 o 19 3 1 771.38 663.00 112.24 o 21 3 1 52.13 58.75 82.48 o 23 3 1 841.11 879.84 96.25 o 25 3 1 174.08 104.46 83.93 o 27 3 1 1316.28 1586.88 290.46 o -20 4 1 93.59 -176.42 117.61 o -18 4 1 19.21 8.82 134.71 o -16 4 1 20.97 41.66 98.88 o -14 4 1 28.00 21.83 92.64 o -12 4 1 23.09 90.89 77.28 o -10 4 1 481.17 393.47 113.04 o -8 4 1 40.36 -19.21 69.60 o -6 4 1 23.81 -94.95 71.95 o -4 4 1 27.05 25.56 80.64 o -2 4 1 257.95 165.92 86.39 o 0 4 1 87.11 89.82 80.25 o 2 4 1 11.97 52.54 97.80 o 4 4 1 311.83 207.75 147.80 o 6 4 1 97.45 66.47 84.49 o 8 4 1 35.76 112.13 84.04 o 10 4 1 47.75 51.45 90.86 o 12 4 1 53.43 118.84 88.02 o 14 4 1 9.00 -113.15 122.56 o 16 4 1 35.03 229.93 212.92 o 18 4 1 13.27 -178.13 309.71 o -40 0 2 3600.50 3948.64 324.07 o -38 0 2 813.91 883.16 126.41 o -36 0 2 620.20 591.84 114.35 o -34 0 2 22297.91 24502.04 735.49 o -32 0 2 10967.35 11799.39 411.41 o -30 0 2 31768.77 35711.31 1002.67 o -28 0 2 11801.80 12231.48 368.89 o -26 0 2 32481.57 34885.62 764.79 o -24 0 2 11277.11 12807.81 394.75 o -22 0 2 199.93 194.79 109.75 o -20 0 2 25494.53 23818.84 702.16 o -18 0 2 3129.33 2945.97 172.95 o -16 0 2 1534.88 1253.20 91.36 o -14 0 2 621.02 298.79 62.63 o -12 0 2 76305.59 72319.63 1772.83 o -10 0 2 43993.07 46181.65 1628.99 o -8 0 2 23141.00 22754.69 891.78 o -6 0 2 794.67 900.97 72.97 o 8 0 2 6368.36 5767.47 218.35 o 10 0 2 9.19 69.53 46.54 o 12 0 2 83967.85 81927.44 2039.25 o 14 0 2 21.41 132.73 45.39 o 16 0 2 25381.17 28063.98 634.93 o 18 0 2 23471.84 22549.55 910.74 o 20 0 2 6088.19 5814.94 266.04 o 22 0 2 3586.71 3513.67 170.66 o 24 0 2 4515.61 4674.94 186.74 o 26 0 2 3306.82 3388.98 158.59 o 28 0 2 1350.45 1565.78 108.02 o 30 0 2 380.26 633.21 137.33 o 32 0 2 4249.58 4927.18 223.52 o 34 0 2 408.42 580.92 153.42 o 36 0 2 10.06 148.82 155.14 o -39 1 2 302.55 407.17 115.94 o -37 1 2 96.48 -88.76 123.83 o -35 1 2 971.20 890.41 63.68 o -33 1 2 1682.46 1746.54 115.49 o -31 1 2 149.52 122.57 112.33 o -29 1 2 792.78 668.47 101.30 o -27 1 2 8420.59 8174.68 279.84 o -25 1 2 293.18 187.62 60.14 o -23 1 2 2528.24 2616.63 89.65 o -21 1 2 1406.66 1297.07 67.32 o -19 1 2 16455.54 16369.24 347.40 o -17 1 2 3657.79 3971.73 104.80 o -15 1 2 2763.72 2825.93 71.51 o -13 1 2 12308.01 11103.77 198.62 o -11 1 2 501.31 581.15 54.65 o -9 1 2 7924.07 8290.36 152.34 o -7 1 2 2803.38 2442.26 64.08 o -5 1 2 1044.75 1013.77 41.14 o -3 1 2 234237.33 221100.16 3186.14 o -1 1 2 6961.32 6590.09 107.12 o 1 1 2 5231.90 5204.14 115.97 o 3 1 2 19122.33 18551.77 289.00 o 5 1 2 76540.07 72028.09 1000.21 o 7 1 2 4916.71 4771.42 86.80 o 9 1 2 16490.04 17313.01 282.88 o 11 1 2 8934.85 8667.79 151.64 o 13 1 2 3852.49 3797.77 179.97 o 15 1 2 11716.38 12987.81 282.18 o 17 1 2 110.75 128.97 96.77 o 19 1 2 13260.99 13363.97 409.70 o 21 1 2 386.04 357.14 100.22 o 23 1 2 11377.59 10748.45 337.17 o 25 1 2 5440.88 5319.00 211.45 o 27 1 2 1896.44 1659.15 118.32 o 29 1 2 103.23 22.17 97.39 o 31 1 2 522.08 592.75 91.26 o 33 1 2 2262.97 2208.84 145.29 o 35 1 2 654.20 593.71 98.27 o -36 2 2 73.90 -110.31 126.71 o -34 2 2 291.30 589.80 228.69 o -32 2 2 199.88 188.43 99.81 o -30 2 2 5.73 -36.04 69.50 o -28 2 2 72.82 -9.54 56.83 o -26 2 2 2053.85 1866.28 105.07 o -24 2 2 2280.81 2473.80 101.77 o -22 2 2 248.34 244.50 55.07 o -20 2 2 908.68 1154.20 62.58 o -18 2 2 76.14 115.57 46.59 o -16 2 2 17.58 215.45 59.87 o -14 2 2 2134.18 2406.83 132.28 o -12 2 2 8.96 -36.31 48.40 o -10 2 2 198.54 239.66 35.66 o -8 2 2 344.25 421.30 42.97 o -6 2 2 33.46 99.04 40.65 o -4 2 2 11117.71 11646.96 230.89 o -2 2 2 1955.36 2181.24 72.51 o 0 2 2 2277.12 2411.71 79.70 o 2 2 2 8.74 21.98 55.40 o 4 2 2 3354.09 3570.77 112.96 o 6 2 2 3052.57 3252.31 84.41 o 8 2 2 47.93 28.37 36.48 o 10 2 2 3920.32 4341.77 97.83 o 12 2 2 3756.65 3879.76 136.84 o 14 2 2 449.93 626.64 52.64 o 16 2 2 1740.63 1989.11 80.08 o 18 2 2 340.41 455.91 74.25 o 20 2 2 171.85 182.21 72.06 o 22 2 2 2046.50 2028.60 113.84 o 24 2 2 163.84 255.78 84.48 o 26 2 2 831.01 825.02 176.45 o 28 2 2 298.08 318.57 122.24 o 30 2 2 327.42 355.16 106.32 o 32 2 2 17.17 -25.93 476.63 o -31 3 2 859.73 480.43 158.69 o -29 3 2 36.29 -11.79 79.54 o -27 3 2 682.01 540.93 106.56 o -25 3 2 311.90 419.44 79.12 o -23 3 2 2572.20 2360.01 183.45 o -21 3 2 2.68 170.59 69.60 o -19 3 2 1023.99 1124.02 115.20 o -17 3 2 3152.29 2802.99 112.82 o -15 3 2 9.77 -14.77 52.45 o -13 3 2 1075.50 1092.26 87.91 o -11 3 2 808.13 786.22 65.50 o -9 3 2 3695.30 3811.47 117.15 o -7 3 2 762.11 1149.74 121.41 o -5 3 2 11195.18 11146.11 221.44 o -3 3 2 2810.41 2680.30 97.18 o -1 3 2 1525.30 1644.75 103.01 o 1 3 2 1738.94 1889.11 75.52 o 3 3 2 888.04 921.72 103.34 o 5 3 2 517.05 601.58 60.05 o 7 3 2 117.83 56.45 59.54 o 9 3 2 4570.09 4349.70 116.09 o 11 3 2 570.99 588.01 58.82 o 13 3 2 378.75 556.55 98.62 o 15 3 2 785.91 655.52 79.31 o 17 3 2 280.71 230.82 78.24 o 19 3 2 1771.03 2001.60 151.45 o 21 3 2 634.78 647.49 112.94 o 23 3 2 867.59 885.80 179.82 o 25 3 2 375.70 291.95 77.09 o 27 3 2 5.90 -268.60 209.00 o -20 4 2 4257.62 4119.44 222.00 o 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861.68 61.46 o -24 2 3 62.64 31.56 40.06 o -22 2 3 4112.42 4305.10 119.49 o -20 2 3 16480.35 16851.79 285.17 o -18 2 3 2539.88 2521.50 97.95 o -16 2 3 1024.52 1426.81 142.90 o -14 2 3 35550.44 35184.52 528.68 o -12 2 3 1133.00 1246.69 68.31 o -10 2 3 2609.51 2694.13 67.56 o -8 2 3 2886.71 2846.30 116.12 o -6 2 3 77586.38 77994.18 1018.74 o -4 2 3 9213.79 9165.83 152.08 o -2 2 3 950.48 1258.72 60.66 o 0 2 3 43756.99 43146.59 611.58 o 2 2 3 234.55 334.44 43.68 o 4 2 3 11182.20 11098.96 192.05 o 6 2 3 7434.42 7599.63 228.41 o 8 2 3 20631.11 19997.17 369.17 o 10 2 3 13021.86 13052.03 292.10 o 12 2 3 149.65 188.60 55.34 o 14 2 3 16021.39 16595.69 374.54 o 16 2 3 462.07 490.23 61.73 o 18 2 3 5595.34 5884.56 201.12 o 20 2 3 606.27 715.85 74.09 o 22 2 3 5323.08 5286.64 254.42 o 24 2 3 2253.68 2652.55 207.67 o 26 2 3 31.34 235.71 138.58 o 28 2 3 1199.92 938.98 190.19 o 30 2 3 58.30 435.87 192.78 o 32 2 3 3748.72 3369.13 281.84 o -31 3 3 318.62 120.71 185.42 o -29 3 3 495.39 476.49 85.97 o -27 3 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