#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224767.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_2224767_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Suwunwong, Thitipone' 'Padaki, Mahesh' 'Isloor, Arun M.' _publ_section_title ; 6-(4-Bromophenyl)-2-ethoxy-4-(4-ethoxyphenyl)nicotinonitrile ; _journal_coeditor_code SJ2683 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o79 _journal_page_last o80 _journal_volume 66 _journal_year 2010 _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 4.3414 _cell_length_b 14.7392 _cell_length_c 29.4409 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file sj2683Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tcm4ba_0m in P2(1)2(1)2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.24 _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 3230.80 3131.72 191.39 o 4 0 0 300.46 248.79 51.58 o 1 1 0 1739.36 1645.15 60.39 o 2 1 0 7519.50 7206.44 294.72 o 3 1 0 9.97 -6.66 10.94 o 4 1 0 3617.23 3588.61 124.66 o 5 1 0 1.70 -20.44 35.18 o 6 1 0 3.65 -3.93 93.14 o 0 2 0 129.85 110.66 15.50 o 1 2 0 1625.52 1605.60 48.20 o 2 2 0 6833.19 6471.24 187.31 o 3 2 0 309.40 349.66 29.52 o 4 2 0 293.32 266.04 32.05 o 5 2 0 180.65 265.97 45.02 o 6 2 0 438.74 645.31 129.11 o 1 3 0 1314.38 1254.62 38.76 o 2 3 0 2772.85 2493.84 72.52 o 3 3 0 1361.89 1354.46 57.09 o 4 3 0 1048.25 1037.58 51.53 o 5 3 0 231.42 229.75 52.75 o 6 3 0 58.95 80.09 102.34 o 0 4 0 38750.52 19004.36 1044.03 o 1 4 0 6753.26 6653.17 168.38 o 2 4 0 4002.13 3876.85 94.58 o 3 4 0 0.06 10.11 20.33 o 4 4 0 216.09 233.46 31.57 o 5 4 0 654.77 731.94 71.73 o 1 5 0 2807.14 2884.01 77.82 o 2 5 0 2386.59 2102.40 64.37 o 3 5 0 3310.82 3133.46 91.70 o 4 5 0 379.16 467.31 53.65 o 5 5 0 134.91 167.78 55.47 o 0 6 0 1077.04 705.83 58.31 o 1 6 0 4256.56 4105.48 96.88 o 2 6 0 428.16 443.41 26.82 o 3 6 0 488.87 545.07 38.31 o 4 6 0 5.37 0.26 39.29 o 5 6 0 491.49 449.33 85.30 o 1 7 0 210.01 193.73 16.28 o 2 7 0 113.77 101.17 19.91 o 3 7 0 4158.54 4090.38 116.45 o 4 7 0 867.90 827.84 70.07 o 5 7 0 136.05 45.12 69.95 o 0 8 0 2116.13 2198.98 229.74 o 1 8 0 6830.40 7191.55 181.09 o 2 8 0 155.84 142.37 26.02 o 3 8 0 5.56 72.06 37.02 o 4 8 0 67.18 94.34 61.46 o 5 8 0 623.89 775.60 136.44 o 1 9 0 2219.00 2322.26 68.48 o 2 9 0 246.82 282.63 48.08 o 3 9 0 822.13 841.48 63.65 o 4 9 0 187.44 224.54 46.26 o 5 9 0 133.49 78.40 79.40 o 0 10 0 71.66 46.69 21.13 o 1 10 0 2049.53 2092.49 64.68 o 2 10 0 150.41 197.58 43.37 o 3 10 0 58.09 81.79 43.17 o 4 10 0 68.21 68.29 47.86 o 5 10 0 518.40 473.77 96.14 o 1 11 0 82.18 61.04 22.61 o 2 11 0 31.88 -21.87 33.46 o 3 11 0 1119.94 1210.78 80.91 o 4 11 0 116.18 91.16 52.37 o 5 11 0 281.06 200.37 114.78 o 0 12 0 2355.69 2289.54 116.94 o 1 12 0 1308.25 1404.59 53.20 o 2 12 0 16.15 14.26 40.43 o 3 12 0 14.57 53.19 59.33 o 4 12 0 153.86 274.31 60.54 o 1 13 0 19.85 14.79 21.67 o 2 13 0 1808.87 1715.85 89.61 o 3 13 0 9.90 -45.71 57.61 o 4 13 0 732.86 827.85 95.92 o 0 14 0 1377.70 1335.18 111.60 o 1 14 0 3.24 -8.89 25.87 o 2 14 0 975.19 956.06 82.97 o 3 14 0 236.73 340.84 79.52 o 4 14 0 764.81 814.39 189.90 o 1 15 0 0.76 -1.91 44.64 o 2 15 0 40.37 29.54 45.34 o 3 15 0 187.29 80.79 81.38 o 4 15 0 354.91 374.65 87.87 o 0 16 0 2039.97 1683.21 353.89 o 1 16 0 266.51 228.59 51.16 o 2 16 0 202.25 184.15 58.38 o 3 16 0 25.72 37.62 74.17 o 1 17 0 228.75 206.29 36.97 o 2 17 0 1093.29 1097.10 111.81 o 3 17 0 441.16 513.28 98.33 o 0 18 0 2615.60 2555.06 125.56 o 1 18 0 819.40 891.08 69.04 o 2 18 0 93.88 130.37 57.73 o 3 18 0 0.08 -41.58 78.31 o 1 19 0 4.29 38.36 43.22 o 2 19 0 45.64 65.97 57.06 o 0 20 0 337.13 325.36 54.14 o 1 20 0 87.24 41.11 43.15 o 1 0 1 1331.54 1260.70 62.59 o 2 0 1 5374.13 4894.77 166.49 o 3 0 1 258.76 244.65 35.31 o 4 0 1 2541.64 2544.77 77.88 o 5 0 1 45.25 27.52 26.55 o 6 0 1 5.68 -65.22 88.18 o -6 1 1 301.63 297.93 114.30 o -5 1 1 27.82 28.31 32.76 o -4 1 1 534.29 551.88 45.82 o -3 1 1 1439.53 1374.96 66.39 o -2 1 1 210.59 212.60 22.33 o -1 1 1 2786.72 2747.90 91.94 o 0 1 1 7318.00 7403.83 407.92 o 1 1 1 2679.31 2580.65 111.06 o 2 1 1 112.03 77.35 16.38 o 3 1 1 1527.05 1475.75 52.75 o 4 1 1 515.68 594.44 38.88 o 5 1 1 44.18 42.97 24.33 o -6 2 1 183.16 141.69 106.43 o -5 2 1 513.82 509.31 53.02 o -4 2 1 717.53 796.50 45.37 o -3 2 1 1943.26 1961.76 69.89 o -2 2 1 3727.80 3373.40 107.95 o -1 2 1 8581.96 8112.03 200.49 o 0 2 1 1624.30 1758.38 69.31 o 1 2 1 7691.58 7228.72 188.96 o 2 2 1 4050.84 3711.76 108.64 o 3 2 1 1786.92 1683.17 67.08 o 4 2 1 770.49 871.20 46.33 o 5 2 1 581.43 632.04 54.86 o 6 2 1 185.04 180.04 101.16 o -6 3 1 359.60 296.94 79.27 o -5 3 1 203.64 225.21 45.07 o -4 3 1 227.22 228.97 33.55 o -3 3 1 146.82 105.50 22.81 o -2 3 1 610.60 604.96 27.97 o -1 3 1 5830.21 5627.66 148.37 o 0 3 1 147.49 183.77 13.85 o 1 3 1 6450.09 6193.30 150.07 o 2 3 1 801.46 744.62 47.54 o 3 3 1 166.67 123.42 23.86 o 4 3 1 198.64 213.70 30.60 o 5 3 1 138.43 147.09 51.17 o 6 3 1 490.91 539.03 95.44 o -5 4 1 397.42 427.44 61.90 o -4 4 1 832.58 912.91 66.64 o -3 4 1 2066.22 1917.80 72.40 o -2 4 1 2246.29 2133.39 54.94 o -1 4 1 2796.08 2805.88 81.19 o 0 4 1 1072.10 1217.65 45.94 o 1 4 1 3384.61 3338.16 92.11 o 2 4 1 2028.11 1852.20 52.75 o 3 4 1 2030.27 1903.53 72.37 o 4 4 1 819.97 910.85 55.10 o 5 4 1 427.05 517.48 64.87 o -5 5 1 781.61 907.92 78.01 o -4 5 1 78.30 54.21 40.21 o -3 5 1 1019.88 1000.82 42.40 o -2 5 1 723.65 684.15 27.87 o -1 5 1 5711.26 5667.10 128.82 o 0 5 1 94.24 81.46 21.73 o 1 5 1 5558.79 5428.48 126.42 o 2 5 1 623.74 640.29 27.47 o 3 5 1 952.00 1008.38 42.65 o 4 5 1 47.00 80.61 40.23 o 5 5 1 737.03 838.01 77.34 o -5 6 1 142.14 94.47 55.66 o -4 6 1 25.85 -65.95 38.05 o -3 6 1 4759.19 4498.37 124.88 o -2 6 1 318.19 289.05 22.74 o -1 6 1 4014.75 4219.79 98.02 o 0 6 1 2623.41 2734.54 92.83 o 1 6 1 3933.59 4090.33 97.82 o 2 6 1 320.73 325.30 26.33 o 3 6 1 4551.50 4423.44 124.69 o 4 6 1 63.42 105.76 43.77 o 5 6 1 185.75 245.42 78.50 o -5 7 1 397.87 568.07 90.39 o -4 7 1 20.13 -9.07 46.74 o -3 7 1 212.94 229.77 31.75 o -2 7 1 257.36 232.54 19.30 o -1 7 1 6321.65 6524.67 158.06 o 0 7 1 1.62 -0.60 13.56 o 1 7 1 7205.22 7371.27 173.14 o 2 7 1 305.39 295.23 23.43 o 3 7 1 200.11 215.23 27.37 o 4 7 1 13.22 27.95 56.64 o 5 7 1 358.85 391.15 83.77 o -5 8 1 384.16 410.21 94.43 o -4 8 1 291.02 308.35 55.01 o -3 8 1 3374.90 3315.80 120.05 o -2 8 1 973.04 958.88 40.22 o -1 8 1 2805.04 2830.00 80.61 o 0 8 1 234.09 214.97 19.88 o 1 8 1 3003.33 3012.02 81.09 o 2 8 1 947.30 969.49 40.95 o 3 8 1 4059.31 3840.05 141.03 o 4 8 1 303.64 437.25 74.34 o 5 8 1 392.92 351.02 85.45 o -5 9 1 284.73 252.65 88.55 o -4 9 1 1.33 -41.42 39.57 o -3 9 1 340.79 407.24 65.37 o -2 9 1 1373.30 1368.32 51.90 o -1 9 1 2626.86 2629.62 72.87 o 0 9 1 1702.16 1795.71 57.26 o 1 9 1 2260.10 2352.38 71.46 o 2 9 1 1455.52 1427.57 63.39 o 3 9 1 374.01 373.91 49.40 o 4 9 1 9.91 61.48 42.16 o 5 9 1 269.22 298.61 87.48 o -5 10 1 257.74 164.09 88.91 o -4 10 1 410.54 378.45 96.46 o -3 10 1 1645.96 1603.65 88.28 o -2 10 1 3914.46 3864.79 121.38 o -1 10 1 906.53 967.99 40.38 o 0 10 1 1116.74 1230.10 46.83 o 1 10 1 643.93 706.87 35.30 o 2 10 1 3487.80 3469.03 116.75 o 3 10 1 1621.61 1557.24 87.61 o 4 10 1 295.21 369.09 56.37 o 5 10 1 325.71 294.18 130.69 o -5 11 1 215.86 310.26 91.46 o -4 11 1 241.80 255.82 56.44 o -3 11 1 142.64 174.18 48.79 o -2 11 1 1560.10 1515.70 93.04 o -1 11 1 2290.48 2253.83 71.88 o 0 11 1 1725.04 1815.90 61.48 o 1 11 1 2453.38 2491.22 73.24 o 2 11 1 1258.89 1309.25 76.09 o 3 11 1 95.56 127.86 48.01 o 4 11 1 247.71 270.04 57.27 o 5 11 1 191.55 261.23 94.99 o -4 12 1 498.03 545.07 69.85 o -3 12 1 1386.57 1531.27 156.13 o -2 12 1 1847.57 1796.23 101.63 o -1 12 1 989.39 997.67 43.02 o 0 12 1 296.64 326.81 46.54 o 1 12 1 794.64 835.24 51.58 o 2 12 1 2093.56 2132.35 97.11 o 3 12 1 1230.76 1135.61 106.11 o 4 12 1 543.81 680.41 85.15 o -4 13 1 205.35 199.97 72.79 o -3 13 1 69.46 24.24 60.10 o -2 13 1 582.47 504.10 65.50 o -1 13 1 622.98 646.33 37.58 o 0 13 1 3701.30 3772.75 109.03 o 1 13 1 633.53 717.61 37.69 o 2 13 1 622.39 606.03 57.73 o 3 13 1 128.06 40.97 63.18 o 4 13 1 290.81 174.24 89.98 o -4 14 1 704.38 747.10 97.32 o -3 14 1 90.32 166.46 154.17 o -2 14 1 790.64 854.17 68.28 o -1 14 1 187.95 165.72 30.74 o 0 14 1 0.35 46.86 24.69 o 1 14 1 178.85 168.00 27.16 o 2 14 1 747.69 790.67 70.70 o 3 14 1 113.23 226.09 74.66 o 4 14 1 625.15 773.86 142.93 o -4 15 1 91.06 121.73 78.39 o -3 15 1 118.95 50.75 70.18 o -2 15 1 516.15 614.41 64.35 o -1 15 1 282.35 262.94 35.71 o 0 15 1 1289.06 1265.24 81.05 o 1 15 1 282.87 296.49 36.11 o 2 15 1 410.20 492.18 60.23 o 3 15 1 129.08 43.50 70.12 o 4 15 1 128.86 156.98 79.45 o -3 16 1 59.16 66.88 74.04 o -2 16 1 1021.45 1088.94 111.56 o -1 16 1 56.40 22.46 30.59 o 0 16 1 0.63 -8.62 22.16 o 1 16 1 68.91 59.26 30.93 o 2 16 1 998.14 1068.55 80.07 o 3 16 1 42.37 69.56 112.21 o -3 17 1 49.52 61.11 81.55 o -2 17 1 129.75 153.12 89.29 o -1 17 1 143.57 81.93 52.23 o 0 17 1 1445.48 1443.49 71.35 o 1 17 1 132.40 112.24 34.62 o 2 17 1 207.45 239.98 68.26 o 3 17 1 76.11 151.19 84.15 o -3 18 1 160.29 425.63 96.03 o -2 18 1 751.32 909.98 147.80 o -1 18 1 133.63 100.79 36.93 o 0 18 1 8.09 32.63 27.56 o 1 18 1 154.58 189.40 60.34 o 2 18 1 736.17 776.90 136.05 o 3 18 1 167.21 219.29 89.93 o -2 19 1 161.83 130.90 76.42 o -1 19 1 199.54 205.52 43.23 o 0 19 1 155.28 138.66 31.78 o 1 19 1 195.69 151.16 46.40 o 2 19 1 121.65 124.12 69.12 o -1 20 1 52.07 54.67 43.24 o 0 20 1 8.35 -6.99 34.25 o 1 20 1 53.57 27.75 43.34 o 1 0 2 1511.64 1403.20 64.90 o 2 0 2 1483.86 1455.49 82.24 o 3 0 2 369.82 381.30 35.41 o 4 0 2 621.01 655.95 47.42 o 5 0 2 49.12 31.10 24.41 o 6 0 2 524.81 425.63 117.78 o -6 1 2 24.29 -11.66 96.89 o -5 1 2 236.99 241.70 51.49 o -4 1 2 1036.34 1053.87 48.10 o -3 1 2 728.52 736.20 46.68 o -2 1 2 2279.11 2056.83 76.23 o -1 1 2 2817.37 2788.08 115.19 o 0 1 2 1533.12 1580.67 64.33 o 1 1 2 3896.23 3819.22 154.97 o 2 1 2 2128.37 1885.71 64.63 o 3 1 2 818.05 786.99 37.88 o 4 1 2 1340.72 1320.28 55.69 o 5 1 2 246.68 295.30 38.70 o -6 2 2 275.19 374.95 114.43 o -5 2 2 119.84 118.61 40.55 o -4 2 2 740.80 794.23 45.69 o -3 2 2 1853.33 1840.32 69.21 o -2 2 2 575.37 526.60 33.91 o -1 2 2 11789.21 11529.46 274.25 o 0 2 2 7977.44 8399.74 238.07 o 1 2 2 10686.52 10293.85 345.44 o 2 2 2 678.69 642.06 37.55 o 3 2 2 1951.97 1858.77 70.96 o 4 2 2 878.57 911.50 55.08 o 5 2 2 129.93 78.71 47.38 o -6 3 2 93.67 167.31 161.89 o -5 3 2 65.80 54.55 48.56 o -4 3 2 890.65 900.56 53.59 o -3 3 2 914.54 905.83 46.04 o -2 3 2 7085.37 6848.78 173.15 o -1 3 2 659.48 653.56 26.33 o 0 3 2 13952.37 15370.23 410.58 o 1 3 2 917.99 862.75 31.63 o 2 3 2 7065.73 6656.87 172.78 o 3 3 2 908.11 892.60 50.03 o 4 3 2 869.89 972.70 49.63 o 5 3 2 37.34 16.01 44.12 o 6 3 2 113.57 171.06 79.67 o -5 4 2 477.63 504.84 63.81 o -4 4 2 549.32 653.45 58.16 o -3 4 2 788.48 847.69 50.48 o -2 4 2 3631.40 3503.00 85.14 o -1 4 2 1266.64 1241.85 44.23 o 0 4 2 7676.94 8177.41 221.75 o 1 4 2 1011.91 923.44 39.88 o 2 4 2 3563.52 3358.31 84.58 o 3 4 2 646.59 733.65 43.13 o 4 4 2 518.28 544.89 54.71 o 5 4 2 481.11 478.75 62.84 o -5 5 2 99.32 103.62 52.49 o -4 5 2 239.29 228.32 46.77 o -3 5 2 1149.81 1082.70 44.56 o -2 5 2 1124.03 1047.67 34.29 o -1 5 2 1538.34 1565.09 43.23 o 0 5 2 3904.16 3963.01 112.00 o 1 5 2 1606.05 1562.44 41.72 o 2 5 2 924.87 836.93 32.62 o 3 5 2 1234.70 1149.42 45.79 o 4 5 2 265.46 325.89 74.40 o 5 5 2 68.70 49.93 85.79 o -5 6 2 416.73 432.60 65.42 o -4 6 2 394.87 397.22 55.15 o -3 6 2 42.75 45.44 25.93 o -2 6 2 1654.07 1548.14 51.83 o -1 6 2 5977.32 6119.56 135.44 o 0 6 2 5.77 15.17 12.68 o 1 6 2 6480.30 6732.54 158.72 o 2 6 2 1545.94 1517.43 58.27 o 3 6 2 16.31 26.02 22.71 o 4 6 2 380.47 499.33 71.95 o 5 6 2 511.18 508.73 89.41 o -5 7 2 44.74 36.29 55.18 o -4 7 2 3.65 -15.48 40.92 o -3 7 2 2297.88 2287.17 73.38 o -2 7 2 765.57 817.21 32.15 o -1 7 2 2345.89 2459.28 65.37 o 0 7 2 408.39 364.48 19.58 o 1 7 2 2699.05 2757.84 72.24 o 2 7 2 742.99 759.69 34.61 o 3 7 2 2139.50 2146.49 70.52 o 4 7 2 11.48 11.25 59.26 o 5 7 2 30.24 -39.42 68.63 o -5 8 2 343.02 426.24 89.40 o -4 8 2 647.63 630.16 66.13 o -3 8 2 1117.38 1196.81 61.82 o -2 8 2 2022.00 2031.19 59.50 o -1 8 2 2503.90 2450.94 70.77 o 0 8 2 0.73 -25.31 12.66 o 1 8 2 2603.19 2520.41 70.44 o 2 8 2 2088.19 2055.84 65.17 o 3 8 2 1121.08 1287.71 148.20 o 4 8 2 642.99 676.91 137.29 o 5 8 2 352.75 384.30 175.41 o -5 9 2 277.88 258.97 87.96 o -4 9 2 435.64 522.21 55.56 o -3 9 2 644.93 669.79 67.24 o -2 9 2 927.42 921.03 49.64 o -1 9 2 952.21 975.63 34.35 o 0 9 2 1319.62 1286.74 42.16 o 1 9 2 1078.52 1167.17 40.92 o 2 9 2 958.84 934.25 47.16 o 3 9 2 807.57 923.34 63.94 o 4 9 2 493.95 524.97 71.19 o 5 9 2 236.76 270.03 86.33 o -5 10 2 263.77 350.70 95.02 o -4 10 2 1375.73 1404.65 84.94 o -3 10 2 224.29 292.22 48.03 o -2 10 2 1138.43 1135.89 57.57 o -1 10 2 2729.00 2829.85 69.87 o 0 10 2 1456.68 1505.21 48.36 o 1 10 2 2326.56 2300.57 73.66 o 2 10 2 1085.57 1068.19 52.84 o 3 10 2 173.88 218.39 50.23 o 4 10 2 1307.32 1291.29 106.70 o 5 10 2 237.39 222.44 88.74 o -5 11 2 125.98 286.09 90.81 o -4 11 2 189.80 195.52 58.21 o -3 11 2 918.08 932.01 72.51 o -2 11 2 1511.27 1443.84 80.85 o -1 11 2 1329.64 1266.27 42.81 o 0 11 2 1085.31 1112.42 42.34 o 1 11 2 1343.80 1354.71 49.33 o 2 11 2 1726.13 1769.01 69.93 o 3 11 2 988.71 933.45 91.61 o 4 11 2 158.11 194.56 55.55 o 5 11 2 72.85 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