#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/26/2232624.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_2232624_Fobs loop_ _publ_author_name 'Kawamoto, Keisuke' 'Shibahara, Takashi' _publ_section_title ; 2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one monohydrate ; _journal_coeditor_code CV5187 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3380 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.953 _cell_angle_beta 102.010 _cell_angle_gamma 94.551 _cell_length_a 7.0027 _cell_length_b 8.2782 _cell_length_c 12.9164 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7688 _[local]_cod_data_source_file cv5187Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G100531_HL19_komine_r1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.37 _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' 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 0 898.60 981.84 58.26 o 3 0 0 347.18 362.42 21.63 o 4 0 0 4847.01 4886.43 289.60 o 5 0 0 1164.95 1197.07 71.18 o 6 0 0 233.42 231.03 18.65 o 7 0 0 202.40 211.18 14.40 o 8 0 0 370.97 390.31 24.08 o -8 1 0 834.88 895.41 53.52 o -7 1 0 564.35 592.72 35.70 o -6 1 0 1276.54 1443.14 85.82 o -5 1 0 5.98 6.85 1.90 o -4 1 0 3361.43 3580.58 212.33 o -3 1 0 170.75 189.92 9.31 o -2 1 0 8311.11 8461.70 409.39 o -1 1 0 214.31 219.10 10.64 o 1 1 0 1902.79 1932.60 124.69 o 2 1 0 1828.20 1848.38 190.65 o 3 1 0 73.04 70.23 6.58 o 4 1 0 412.43 411.29 24.72 o 5 1 0 1845.07 1880.49 111.66 o 6 1 0 247.23 251.81 16.22 o 7 1 0 1059.56 1196.48 71.30 o 8 1 0 11.42 7.75 2.40 o -8 2 0 1.29 0.32 3.07 o -7 2 0 10.96 11.63 2.56 o -6 2 0 639.11 686.82 41.09 o -5 2 0 15.84 18.62 3.24 o -4 2 0 1849.08 1954.63 94.59 o -3 2 0 347.03 325.03 15.84 o -2 2 0 7733.47 7775.68 460.53 o -1 2 0 4962.90 4983.85 240.55 o 0 2 0 415.90 329.68 19.77 o 1 2 0 541.71 491.12 37.22 o 2 2 0 1944.05 1863.07 89.94 o 3 2 0 7492.58 7839.61 464.09 o 4 2 0 2171.52 2411.48 202.31 o 5 2 0 2.98 4.02 1.24 o 6 2 0 44.98 47.17 4.63 o 7 2 0 1287.41 1410.42 83.99 o 8 2 0 47.54 46.86 5.50 o -8 3 0 710.98 774.72 46.54 o -7 3 0 90.31 88.99 7.16 o -6 3 0 847.89 887.62 74.85 o -5 3 0 802.05 816.70 39.73 o -4 3 0 4402.57 4533.17 219.16 o -3 3 0 3069.76 3215.18 155.59 o -2 3 0 626.18 669.96 39.78 o -1 3 0 6545.58 6674.43 322.55 o 0 3 0 1169.61 1155.11 55.86 o 1 3 0 5582.80 5758.80 278.63 o 2 3 0 137.94 161.02 7.91 o 3 3 0 3386.96 3389.45 200.97 o 4 3 0 182.58 178.93 10.96 o 5 3 0 2701.83 2746.12 162.90 o 6 3 0 106.79 107.99 7.41 o 7 3 0 174.80 181.76 12.40 o 8 3 0 312.55 322.46 20.92 o -8 4 0 698.57 729.86 43.90 o -7 4 0 404.39 410.52 25.66 o -6 4 0 782.61 785.09 38.29 o -5 4 0 22.72 22.21 3.15 o -4 4 0 781.57 794.78 38.61 o -3 4 0 5059.60 5043.64 243.96 o -2 4 0 803.82 794.70 38.54 o -1 4 0 34.85 25.48 2.33 o 0 4 0 20.62 29.49 3.12 o 1 4 0 8983.87 9214.94 445.77 o 2 4 0 140.47 129.72 7.74 o 3 4 0 808.91 745.00 36.14 o 4 4 0 40.19 29.76 2.49 o 5 4 0 1086.76 1110.22 66.01 o 6 4 0 1134.33 1184.32 70.55 o 7 4 0 165.24 170.96 12.55 o -8 5 0 3.24 2.70 1.38 o -7 5 0 280.55 303.58 18.75 o -6 5 0 655.03 646.21 31.59 o -5 5 0 2732.84 2716.55 131.52 o -4 5 0 538.25 552.52 26.94 o -3 5 0 1549.69 1568.70 76.04 o -2 5 0 128.84 127.14 6.66 o -1 5 0 7248.14 6569.74 317.36 o 0 5 0 149.16 149.36 7.62 o 1 5 0 293.11 279.02 29.24 o 2 5 0 2015.38 1992.98 96.53 o 3 5 0 1367.43 1275.16 61.81 o 4 5 0 740.94 736.79 44.03 o 5 5 0 0.08 -0.67 1.37 o 6 5 0 161.47 164.86 12.17 o 7 5 0 87.05 82.04 8.15 o -7 6 0 146.66 140.79 10.79 o -6 6 0 0.12 1.50 2.64 o -5 6 0 1977.69 1967.64 95.37 o -4 6 0 114.85 113.74 6.23 o -3 6 0 1493.60 1436.75 85.35 o -2 6 0 41.33 47.44 5.24 o -1 6 0 3265.22 2758.92 261.25 o 0 6 0 1804.88 1984.04 134.32 o 1 6 0 941.05 1031.03 66.12 o 2 6 0 1254.94 1293.89 76.86 o 3 6 0 1053.47 1014.98 49.31 o 4 6 0 2914.30 2889.01 171.46 o 5 6 0 108.76 101.46 7.31 o 6 6 0 315.90 289.81 31.78 o -7 7 0 934.13 938.90 64.28 o -6 7 0 10.40 6.36 1.37 o -5 7 0 0.12 -0.13 1.36 o -4 7 0 235.96 226.56 11.40 o -3 7 0 2696.76 2686.46 222.85 o -2 7 0 1673.86 1590.59 77.32 o -1 7 0 248.65 222.10 14.65 o 0 7 0 4019.85 4519.84 556.22 o 1 7 0 968.12 1008.58 60.05 o 2 7 0 368.01 382.89 23.09 o 3 7 0 253.51 213.61 13.12 o 4 7 0 97.03 84.40 11.32 o 5 7 0 78.84 75.94 10.42 o 6 7 0 1175.81 1165.97 98.30 o -6 8 0 443.56 403.19 25.48 o -5 8 0 1065.42 1036.00 50.40 o -4 8 0 1.85 3.07 1.15 o -3 8 0 92.50 87.51 7.84 o -2 8 0 2289.11 2007.42 193.54 o -1 8 0 262.48 263.57 25.67 o 0 8 0 565.40 600.78 74.61 o 1 8 0 0.81 3.42 2.34 o 2 8 0 1470.09 1454.91 86.55 o 3 8 0 275.71 247.79 15.79 o 4 8 0 837.83 805.76 68.14 o 5 8 0 140.89 128.85 15.16 o -5 9 0 206.86 198.08 20.90 o -4 9 0 3061.28 2812.80 236.20 o -2 9 0 248.84 220.47 23.52 o -1 9 0 0.23 5.63 3.75 o 0 9 0 3090.23 3171.16 266.24 o 2 9 0 1.40 1.48 1.14 o -3 10 0 50.51 42.03 5.92 o -2 10 0 1031.66 944.93 79.84 o -1 10 0 0.66 4.64 3.08 o 0 10 0 40.73 34.75 5.10 o 1 10 0 531.13 489.42 41.67 o 2 10 0 870.46 775.82 66.31 o -2 -10 1 1925.15 1801.25 151.43 o -1 -10 1 18.85 13.80 3.66 o 0 -10 1 36.05 24.78 4.06 o 1 -10 1 5.42 1.88 2.62 o 2 -10 1 1801.04 1725.56 145.18 o 3 -10 1 11.57 16.36 3.35 o -1 -9 1 125.78 123.90 13.49 o 0 -9 1 1865.99 1716.45 144.58 o 1 -9 1 62.79 56.48 7.98 o 2 -9 1 159.90 124.97 13.36 o 4 -9 1 664.42 605.80 51.43 o 5 -9 1 675.64 610.29 52.33 o -5 -8 1 2.42 3.10 1.53 o -4 -8 1 1613.33 1599.17 134.51 o -3 -8 1 65.57 48.83 4.83 o -2 -8 1 1244.25 1257.08 74.77 o -1 -8 1 51.32 45.53 3.77 o 0 -8 1 2087.44 2007.89 168.68 o 1 -8 1 1190.28 1074.75 90.82 o 2 -8 1 980.30 886.90 74.85 o 3 -8 1 74.76 57.02 10.90 o 4 -8 1 145.96 123.89 8.76 o 5 -8 1 919.26 863.26 51.60 o 6 -8 1 82.23 68.05 6.89 o -5 -7 1 26.44 23.17 3.29 o -4 -7 1 0.45 3.08 2.19 o -3 -7 1 58.80 53.82 4.53 o -2 -7 1 3950.97 4106.72 243.50 o -1 -7 1 258.79 255.19 15.79 o 0 -7 1 90.92 80.53 5.42 o 1 -7 1 1174.05 1084.11 107.02 o 2 -7 1 508.23 489.46 24.12 o 3 -7 1 1833.32 1888.50 170.03 o 4 -7 1 2.04 1.54 1.28 o 5 -7 1 145.04 136.84 7.83 o 6 -7 1 17.96 13.75 4.36 o 7 -7 1 2109.57 1966.29 165.25 o -6 -6 1 412.91 420.54 25.91 o -5 -6 1 603.30 626.04 37.60 o -4 -6 1 1701.32 1667.06 99.07 o -3 -6 1 428.35 417.11 25.07 o -2 -6 1 1266.91 1207.27 58.65 o -1 -6 1 3922.19 3597.90 354.22 o 0 -6 1 308.47 333.14 26.47 o 1 -6 1 1211.32 1096.08 53.22 o 2 -6 1 14.01 12.50 2.02 o 3 -6 1 1679.21 1572.79 93.35 o 4 -6 1 47.21 46.01 3.06 o 5 -6 1 858.02 825.31 40.15 o 6 -6 1 29.29 29.20 2.82 o 7 -6 1 131.89 127.42 14.97 o -7 -5 1 420.65 423.80 27.02 o -6 -5 1 128.68 128.66 9.94 o -5 -5 1 35.67 37.12 5.05 o -4 -5 1 1608.33 1574.68 93.53 o -3 -5 1 8351.63 7717.50 520.41 o -2 -5 1 55.49 55.39 3.26 o -1 -5 1 64.62 61.79 4.37 o 0 -5 1 64.53 63.70 3.81 o 1 -5 1 4383.78 3574.11 242.92 o 2 -5 1 134.85 119.71 6.19 o 3 -5 1 86.73 74.64 4.46 o 4 -5 1 272.88 254.98 12.62 o 5 -5 1 2689.94 2802.30 135.62 o 6 -5 1 2005.62 2080.32 100.67 o 7 -5 1 92.80 88.41 9.01 o 8 -5 1 249.52 244.43 19.75 o -8 -4 1 3.64 0.72 2.13 o -7 -4 1 1123.47 1239.06 74.00 o -6 -4 1 881.15 917.80 54.81 o -5 -4 1 1194.82 1248.41 74.26 o -4 -4 1 20.59 21.22 3.22 o -3 -4 1 3768.74 3627.07 240.57 o -2 -4 1 232.05 235.73 11.64 o -1 -4 1 3492.61 3739.14 180.78 o 0 -4 1 47.88 66.75 7.27 o 1 -4 1 8632.28 9091.13 439.50 o 2 -4 1 2041.65 1885.02 91.26 o 3 -4 1 1422.60 1354.73 65.66 o 4 -4 1 1209.75 1267.49 61.47 o 5 -4 1 45.66 39.11 2.87 o 6 -4 1 1486.89 1495.53 72.61 o 7 -4 1 110.36 105.27 12.09 o 8 -4 1 385.57 386.02 33.21 o -8 -3 1 162.16 161.02 13.17 o -7 -3 1 1.47 4.58 1.76 o -6 -3 1 26.41 31.76 4.85 o -5 -3 1 2548.23 2607.72 154.78 o -4 -3 1 47.85 44.63 3.76 o -3 -3 1 625.78 668.58 39.76 o -2 -3 1 578.35 536.84 33.01 o -1 -3 1 4662.40 4678.85 225.96 o 0 -3 1 1844.83 1732.39 131.85 o 1 -3 1 5266.92 5153.82 249.19 o 2 -3 1 12.06 8.92 1.25 o 3 -3 1 352.42 339.88 16.61 o 4 -3 1 3982.31 4030.87 238.90 o 5 -3 1 308.68 323.27 19.45 o 6 -3 1 1.31 0.61 1.74 o 7 -3 1 6.05 6.10 4.04 o 8 -3 1 1082.79 1139.42 96.73 o -8 -2 1 0.28 2.03 3.26 o -7 -2 1 1863.43 2117.53 178.00 o -6 -2 1 81.17 86.63 8.40 o -5 -2 1 2617.54 2934.81 246.27 o -4 -2 1 826.60 802.25 47.74 o -3 -2 1 3062.12 2987.57 177.14 o -2 -2 1 1828.47 1744.57 124.00 o -1 -2 1 1038.04 1134.10 66.77 o 0 -2 1 6347.41 6166.61 365.44 o 1 -2 1 267.53 258.67 15.41 o 2 -2 1 6339.26 6328.73 306.23 o 3 -2 1 70.78 72.95 4.21 o 4 -2 1 1621.71 1646.77 79.80 o 5 -2 1 899.00 957.86 46.56 o 6 -2 1 3372.59 3611.41 214.31 o 7 -2 1 8.11 7.16 4.29 o 8 -2 1 60.37 71.60 8.29 o -8 -1 1 31.82 36.16 3.88 o -7 -1 1 1432.02 1635.40 97.30 o -6 -1 1 727.69 747.75 44.69 o -5 -1 1 1045.51 1132.37 67.36 o -4 -1 1 41.57 34.96 4.86 o -3 -1 1 997.30 1016.19 60.34 o -2 -1 1 17257.02 16064.00 1346.25 o -1 -1 1 132.92 124.80 6.08 o 1 -1 1 3860.34 3887.97 187.98 o 2 -1 1 10462.76 10006.43 484.11 o 3 -1 1 1371.46 1402.27 67.91 o 4 -1 1 1318.49 1362.13 66.00 o 5 -1 1 177.91 181.48 19.10 o 6 -1 1 1340.11 1441.65 85.73 o 7 -1 1 1391.36 1521.00 90.50 o 8 -1 1 141.62 155.03 17.45 o -8 0 1 177.18 209.06 13.84 o -7 0 1 50.88 64.21 5.77 o -6 0 1 1458.45 1604.70 95.39 o -5 0 1 620.94 632.34 37.85 o -4 0 1 4566.98 4688.51 277.91 o -3 0 1 5.03 8.59 1.32 o -2 0 1 3409.21 3367.66 199.59 o -1 0 1 2.42 54.47 3.59 o 1 0 1 2691.89 2797.06 165.78 o 2 0 1 4.24 3.59 0.39 o 3 0 1 1001.36 911.32 54.09 o 4 0 1 3710.36 3762.80 223.05 o 5 0 1 1575.13 1627.86 96.66 o 6 0 1 0.26 1.49 2.03 o 7 0 1 1174.64 1274.48 76.01 o 8 0 1 9.21 9.61 2.94 o -8 1 1 1033.96 1190.15 70.99 o -7 1 1 231.69 254.14 15.92 o -6 1 1 370.35 371.66 22.50 o -5 1 1 175.19 186.39 11.46 o -4 1 1 8211.09 8775.94 520.09 o -3 1 1 99.93 116.29 6.56 o -2 1 1 54.26 69.00 3.41 o -1 1 1 1341.80 1273.68 77.09 o 0 1 1 3802.54 2324.75 195.03 o 1 1 1 6376.76 5767.70 341.79 o 2 1 1 3276.82 2909.47 329.97 o 3 1 1 295.08 301.70 18.02 o 4 1 1 102.05 87.52 6.91 o 5 1 1 5643.60 5907.14 350.20 o 6 1 1 17.29 17.07 2.06 o 7 1 1 785.63 866.06 51.75 o 8 1 1 29.50 33.72 6.04 o -8 2 1 187.93 224.24 17.94 o -7 2 1 4.61 3.24 3.64 o -6 2 1 3272.09 3669.97 217.62 o -5 2 1 342.24 354.61 21.37 o -4 2 1 240.87 227.41 19.17 o -3 2 1 2904.93 2965.88 175.66 o -2 2 1 3555.80 3227.46 156.13 o -1 2 1 5725.08 5565.25 269.02 o 0 2 1 1979.19 1661.64 283.23 o 1 2 1 2074.26 1927.29 96.08 o 2 2 1 465.26 455.76 22.10 o 3 2 1 12666.08 12931.45 766.30 o 4 2 1 245.88 267.99 16.18 o 5 2 1 660.21 645.12 38.49 o 6 2 1 376.46 367.30 23.21 o 7 2 1 1395.56 1495.45 89.21 o 8 2 1 38.96 41.19 4.40 o -8 3 1 999.68 1034.27 87.36 o -7 3 1 182.10 175.85 11.64 o -6 3 1 1045.19 1099.86 65.67 o -5 3 1 1471.10 1470.98 71.22 o -4 3 1 878.48 862.23 41.78 o -3 3 1 132.12 160.69 7.95 o -2 3 1 73.66 95.63 7.56 o -1 3 1 5095.08 4962.86 239.62 o 0 3 1 1014.44 700.18 59.11 o 1 3 1 1362.11 1264.32 61.11 o 2 3 1 105.16 115.39 5.73 o 3 3 1 1212.62 995.45 48.24 o 4 3 1 602.21 554.19 33.07 o 5 3 1 1542.53 1586.01 133.26 o 6 3 1 45.42 48.91 5.39 o 7 3 1 54.39 51.91 6.08 o 8 3 1 429.44 460.36 39.53 o -8 4 1 631.90 649.82 39.71 o -7 4 1 885.06 932.38 55.96 o -6 4 1 1.59 1.01 0.70 o -5 4 1 529.89 528.73 25.82 o -4 4 1 470.74 449.03 22.02 o -3 4 1 11837.90 12216.34 590.65 o -2 4 1 36.25 41.42 2.70 o -1 4 1 174.30 194.12 9.61 o 0 4 1 46.95 36.93 6.27 o 1 4 1 8610.22 9156.56 542.66 o 2 4 1 1688.66 1591.38 77.50 o 3 4 1 5.49 3.57 0.75 o 4 4 1 1602.50 1584.74 94.08 o 5 4 1 1474.45 1463.66 92.86 o 6 4 1 1326.19 1364.37 81.15 o 7 4 1 118.86 109.61 9.03 o -8 5 1 228.15 205.66 17.06 o -7 5 1 1642.53 1781.33 105.94 o -6 5 1 146.41 143.79 8.58 o -5 5 1 583.07 561.00 27.47 o -4 5 1 10.21 11.98 1.31 o -3 5 1 757.70 631.33 30.73 o -2 5 1 551.09 552.66 26.94 o -1 5 1 2164.63 2221.31 137.80 o 0 5 1 152.08 147.00 9.22 o 1 5 1 1989.31 2179.58 129.32 o 2 5 1 5259.82 5362.31 317.74 o 3 5 1 529.63 468.20 22.85 o 4 5 1 659.72 602.12 35.99 o 5 5 1 3.30 3.59 2.47 o 6 5 1 1973.70 1906.81 113.23 o 7 5 1 40.15 42.10 5.55 o -7 6 1 31.41 30.84 3.47 o -6 6 1 13.95 11.42 1.73 o -5 6 1 1642.89 1589.92 77.11 o -4 6 1 417.76 400.16 19.67 o -3 6 1 106.46 96.52 6.79 o -2 6 1 528.09 563.34 27.53 o -1 6 1 2152.39 2173.18 178.03 o 0 6 1 4421.74 4942.61 293.11 o 1 6 1 2971.44 3419.16 286.96 o 2 6 1 106.98 113.26 7.29 o 3 6 1 325.82 305.29 18.40 o 4 6 1 3104.08 2857.17 239.81 o 5 6 1 30.68 28.63 4.06 o 6 6 1 6.11 8.92 2.28 o -7 7 1 594.20 622.63 53.06 o -6 7 1 86.10 73.70 4.95 o -5 7 1 262.72 255.71 12.99 o -4 7 1 1388.73 1417.16 68.71 o -3 7 1 1414.94 1494.47 125.89 o -2 7 1 1037.51 1026.35 61.47 o -1 7 1 35.34 33.39 3.59 o 0 7 1 1925.90 2209.58 131.14 o 1 7 1 174.00 186.75 11.63 o 2 7 1 2264.48 2299.79 136.43 o 3 7 1 18.91 16.32 2.26 o 4 7 1 1297.68 1202.35 101.30 o 5 7 1 516.04 467.29 39.88 o -6 8 1 606.10 600.26 36.18 o -5 8 1 28.64 26.11 3.34 o -4 8 1 107.90 107.77 13.71 o -3 8 1 75.53 80.05 6.14 o -2 8 1 1828.55 1852.21 110.49 o -1 8 1 350.22 340.78 21.60 o 0 8 1 264.64 269.50 16.64 o 1 8 1 11.66 4.58 1.32 o 2 8 1 2563.00 2657.88 157.65 o 3 8 1 594.58 562.58 33.79 o 4 8 1 278.04 266.46 23.73 o 5 8 1 158.05 129.83 12.07 o -5 9 1 37.56 33.53 4.97 o -4 9 1 1055.53 985.04 83.19 o -3 9 1 0.68 4.77 8.15 o -2 9 1 157.31 122.85 30.74 o -1 9 1 455.67 483.93 30.65 o 0 9 1 2212.58 2387.57 141.69 o 1 9 1 68.50 70.01 7.20 o 2 9 1 24.62 20.73 7.01 o 3 9 1 1523.42 1544.94 130.12 o -3 10 1 267.24 227.81 25.10 o -2 10 1 438.23 404.15 34.79 o 0 10 1 1107.81 1111.08 93.75 o 1 10 1 1795.79 1750.68 147.22 o 2 10 1 16.22 14.02 3.15 o -2 -10 2 608.74 567.27 50.91 o -1 -10 2 0.45 5.29 3.07 o 0 -10 2 33.94 30.39 5.10 o 1 -10 2 38.45 31.01 4.50 o 2 -10 2 1835.95 1772.03 149.07 o 3 -10 2 224.87 212.66 18.85 o -2 -9 2 1899.86 1903.65 160.19 o -1 -9 2 411.47 363.15 31.80 o 0 -9 2 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