#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234069.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_2234069_Fobs loop_ _publ_author_name 'Tsai, Hsing-Yang' 'Chang, Ming-Jen' 'Fang, Tzu-Chien' 'Luo, Ming-Hui' 'Chen, Kew-Yu' _publ_section_title ; 3-{[(4Z)-1,2-Dimethyl-5-oxoimidazol-4-ylidene]methyl}-4-hydroxybenzonitrile ; _journal_coeditor_code ZL2452 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o867 _journal_page_last o868 _journal_volume 68 _journal_year 2012 _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 115.488 _cell_angle_gamma 90.000 _cell_length_a 24.9655 _cell_length_b 3.8349 _cell_length_c 26.7584 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file zl2452Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i8468 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.89 _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 2 0 0 14003.94 15083.89 684.65 o 4 0 0 18399.56 20334.22 329.39 o 6 0 0 16991.62 19182.89 287.91 o 8 0 0 2913.72 3173.44 60.65 o 10 0 0 2840.42 3361.49 58.15 o 12 0 0 6787.54 7488.03 394.12 o 14 0 0 2855.44 3093.35 71.09 o 16 0 0 851.64 968.71 34.41 o 18 0 0 1485.16 1651.97 69.56 o 20 0 0 3365.37 3222.35 94.37 o 22 0 0 2181.18 2214.28 92.19 o 24 0 0 11.26 3.69 59.80 o 26 0 0 18.36 32.65 72.40 o 1 1 0 2753.80 2657.64 56.27 o 3 1 0 937.98 1001.10 26.42 o 5 1 0 391.35 303.29 7.24 o 7 1 0 1595.26 1426.85 30.66 o 9 1 0 2093.48 2286.72 19.94 o 11 1 0 846.12 816.21 21.14 o 13 1 0 0.86 -2.43 9.19 o 15 1 0 528.59 533.71 18.40 o 17 1 0 848.45 886.71 27.91 o 19 1 0 341.07 356.59 26.49 o 21 1 0 159.67 137.96 27.47 o 23 1 0 9.67 15.65 36.76 o 25 1 0 235.59 210.57 48.09 o 0 2 0 1839.37 1482.01 56.32 o 2 2 0 8634.68 7932.96 97.83 o 4 2 0 11920.17 11917.21 199.14 o 6 2 0 28110.04 27985.29 356.55 o 8 2 0 3.22 0.49 9.29 o 10 2 0 1705.67 1614.23 30.06 o 12 2 0 978.50 1010.78 25.59 o 14 2 0 1529.89 1480.68 34.17 o 16 2 0 217.43 220.40 30.39 o 18 2 0 95.22 52.05 35.54 o 20 2 0 0.65 0.31 39.18 o 22 2 0 11.43 12.87 46.79 o 24 2 0 334.36 336.05 63.71 o 1 3 0 5.24 17.92 22.60 o 3 3 0 311.62 258.31 20.76 o 5 3 0 207.84 245.95 21.58 o 7 3 0 60.87 91.72 19.44 o 9 3 0 1182.87 1078.13 38.01 o 11 3 0 341.35 328.53 32.43 o 13 3 0 1428.13 1422.17 57.83 o 15 3 0 86.58 59.52 29.74 o 17 3 0 19.32 26.22 38.67 o 19 3 0 78.74 69.70 49.20 o 0 4 0 1090.37 1013.90 80.18 o 2 4 0 5.15 25.92 36.95 o 4 4 0 391.12 437.81 44.18 o 6 4 0 174.55 211.74 42.07 o 8 4 0 707.50 764.71 46.13 o 10 4 0 373.02 404.38 47.26 o 12 4 0 363.69 345.08 55.58 o -25 1 1 30.38 6.03 43.06 o -23 1 1 3.34 -6.75 33.84 o -21 1 1 264.35 254.28 30.84 o -19 1 1 1625.40 1617.63 41.15 o -17 1 1 83.50 85.58 18.23 o -15 1 1 5.64 -0.01 12.01 o -13 1 1 56.57 79.71 10.26 o -11 1 1 464.02 540.54 13.10 o -9 1 1 405.07 524.04 12.68 o -7 1 1 0.01 6.74 4.96 o -5 1 1 623.91 591.62 11.25 o -3 1 1 11569.72 11180.84 161.33 o -1 1 1 1279.74 1356.33 31.08 o 1 1 1 360.39 324.24 11.15 o 3 1 1 70699.94 69737.48 963.62 o 5 1 1 3714.99 3549.26 46.92 o 7 1 1 97.59 80.65 6.58 o 9 1 1 1241.43 1118.02 16.34 o 11 1 1 868.30 833.52 24.15 o 13 1 1 124.96 113.01 11.65 o 15 1 1 0.12 -1.49 11.57 o 17 1 1 1480.43 1377.22 33.26 o 19 1 1 171.13 165.66 23.76 o 21 1 1 204.06 219.03 28.31 o 23 1 1 145.70 105.95 38.89 o 25 1 1 10.38 7.18 65.13 o -24 2 1 33.77 20.08 53.27 o -22 2 1 0.01 -14.15 44.78 o -20 2 1 347.15 305.56 45.30 o -18 2 1 102.76 102.86 34.50 o -16 2 1 28.38 13.76 22.51 o -14 2 1 153.58 141.66 18.25 o -12 2 1 158.62 170.18 14.70 o -10 2 1 4.75 12.29 11.35 o -8 2 1 1451.24 1360.69 21.39 o -6 2 1 17893.04 17560.95 232.54 o -4 2 1 577.09 726.29 29.78 o -2 2 1 140.44 158.73 11.47 o 0 2 1 305.04 273.81 14.00 o 2 2 1 1007.96 1135.04 32.29 o 4 2 1 476.33 578.16 28.63 o 6 2 1 34.42 95.28 24.87 o 8 2 1 814.92 746.91 17.90 o 10 2 1 912.98 893.80 19.62 o 12 2 1 1.98 -3.84 13.29 o 14 2 1 711.45 664.40 29.25 o 16 2 1 2834.32 2631.21 61.54 o 18 2 1 95.61 81.00 36.80 o 20 2 1 30.74 21.20 41.33 o 22 2 1 231.37 247.37 53.20 o -19 3 1 160.59 134.86 48.10 o -17 3 1 5.93 3.69 37.51 o -15 3 1 165.74 183.35 32.19 o -13 3 1 685.54 769.71 43.71 o -11 3 1 11.28 50.26 23.70 o -9 3 1 0.64 69.01 21.78 o -7 3 1 9.65 34.92 17.95 o -5 3 1 627.27 623.52 24.55 o -3 3 1 403.28 403.54 31.43 o -1 3 1 8.42 18.79 22.32 o 1 3 1 680.23 696.87 37.98 o 3 3 1 47.00 48.37 17.29 o 5 3 1 712.27 669.61 29.64 o 7 3 1 2545.95 2719.37 72.23 o 9 3 1 4378.59 4204.75 68.22 o 11 3 1 149.67 145.08 34.03 o 13 3 1 83.85 91.17 33.93 o 15 3 1 270.87 251.26 31.83 o 17 3 1 55.22 49.66 40.10 o 19 3 1 135.60 111.19 52.88 o -12 4 1 944.22 888.87 59.54 o -10 4 1 742.51 734.09 51.59 o -8 4 1 84.04 115.93 43.70 o -6 4 1 0.38 4.59 37.80 o -4 4 1 2.13 21.64 37.43 o -2 4 1 396.69 458.71 45.10 o 0 4 1 439.65 532.18 44.86 o 2 4 1 2.64 11.27 35.47 o 4 4 1 491.21 555.82 60.58 o 6 4 1 7.17 4.72 36.55 o 8 4 1 37.93 76.35 36.92 o 10 4 1 1478.16 1569.20 72.43 o 12 4 1 10.62 19.91 50.65 o -26 0 2 0.07 -2.16 67.69 o -24 0 2 4235.71 4044.31 116.22 o -22 0 2 153.01 197.32 50.68 o -20 0 2 2416.27 2495.94 84.72 o -18 0 2 30.03 30.03 27.12 o -16 0 2 11.91 9.43 16.74 o -14 0 2 1517.42 1857.94 34.89 o -12 0 2 6.25 20.52 12.02 o -10 0 2 0.08 0.82 7.47 o -8 0 2 52.88 67.69 7.45 o -6 0 2 117.65 89.96 7.61 o -4 0 2 7493.25 9490.52 52.51 o -2 0 2 4108.69 4519.64 65.68 o 0 0 2 877.32 778.70 43.10 o 2 0 2 58.50 56.30 3.86 o 4 0 2 14330.81 13705.63 573.23 o 6 0 2 5376.08 5167.04 227.36 o 8 0 2 3005.24 3388.77 213.77 o 10 0 2 2882.16 3235.91 132.93 o 12 0 2 4702.62 4509.68 78.64 o 14 0 2 8.08 12.02 14.02 o 16 0 2 436.15 418.27 29.16 o 18 0 2 424.74 444.05 47.03 o 20 0 2 843.88 838.59 61.51 o 22 0 2 28.72 46.84 56.03 o 24 0 2 56.51 81.65 67.23 o -25 1 2 249.80 265.65 47.54 o -23 1 2 165.63 160.01 37.02 o -21 1 2 117.16 140.30 28.98 o -19 1 2 633.90 672.40 31.56 o -17 1 2 246.14 239.56 19.83 o -15 1 2 28.27 15.54 11.18 o -13 1 2 350.80 270.50 12.26 o -11 1 2 0.76 -1.32 7.06 o -9 1 2 258.06 308.03 9.74 o -7 1 2 2768.32 2686.65 30.06 o -5 1 2 13205.98 12482.11 134.65 o -3 1 2 65525.32 65813.88 980.58 o -1 1 2 96.56 115.11 6.85 o 1 1 2 60762.28 57882.60 1157.68 o 3 1 2 60590.42 57853.82 738.08 o 5 1 2 3577.22 3538.95 47.98 o 7 1 2 12205.11 12273.02 271.24 o 9 1 2 3697.61 3901.51 106.52 o 11 1 2 4952.21 5115.34 38.01 o 13 1 2 5413.34 5281.19 52.74 o 15 1 2 825.06 818.31 24.04 o 17 1 2 12.27 18.86 17.22 o 19 1 2 139.28 119.21 22.17 o 21 1 2 426.32 369.50 34.30 o 23 1 2 748.06 643.80 76.87 o 25 1 2 373.52 266.03 75.39 o -24 2 2 53.02 63.77 52.58 o -22 2 2 121.65 113.83 45.51 o -20 2 2 0.04 8.78 36.77 o -18 2 2 520.06 502.40 41.83 o -16 2 2 1.41 2.69 19.47 o -14 2 2 205.73 152.06 17.68 o -12 2 2 7.33 1.12 14.67 o -10 2 2 619.73 506.84 18.66 o -8 2 2 29.53 20.24 10.93 o -6 2 2 2415.25 2342.56 51.16 o -4 2 2 32.32 25.79 8.18 o -2 2 2 909.27 721.17 19.22 o 0 2 2 300.72 345.02 15.52 o 2 2 2 33.11 45.57 9.85 o 4 2 2 3321.33 3135.18 68.59 o 6 2 2 406.41 482.34 19.90 o 8 2 2 381.09 352.19 14.05 o 10 2 2 50.35 49.38 11.87 o 12 2 2 125.99 181.58 17.84 o 14 2 2 405.64 384.13 29.87 o 16 2 2 230.36 181.60 35.05 o 18 2 2 517.94 550.57 47.79 o 20 2 2 2.01 0.32 41.86 o 22 2 2 0.17 -10.34 49.39 o -19 3 2 12.30 12.23 44.29 o -17 3 2 286.20 280.04 43.60 o -15 3 2 4.62 18.11 29.71 o -13 3 2 605.47 660.42 33.01 o -11 3 2 1560.05 1523.30 41.77 o -9 3 2 1826.91 1800.66 46.26 o -7 3 2 838.84 775.49 29.84 o -5 3 2 1080.71 1125.03 33.72 o -3 3 2 7.76 21.36 19.46 o -1 3 2 2.55 7.45 23.38 o 1 3 2 1856.45 1831.67 39.86 o 3 3 2 771.73 761.06 30.65 o 5 3 2 140.82 188.11 23.27 o 7 3 2 9411.90 9444.78 163.66 o 9 3 2 1386.43 1411.12 51.78 o 11 3 2 25.89 25.99 32.18 o 13 3 2 172.63 149.83 35.98 o 15 3 2 20.94 19.83 39.62 o 17 3 2 2.90 -4.58 41.41 o 19 3 2 289.56 246.68 56.22 o -12 4 2 1207.07 1261.96 71.22 o -10 4 2 408.50 450.31 56.62 o -8 4 2 1.07 5.35 41.62 o -6 4 2 21.21 33.74 40.35 o -4 4 2 7.44 17.12 37.94 o -2 4 2 506.50 541.76 46.12 o 0 4 2 61.35 118.17 37.44 o 2 4 2 49.92 59.64 48.41 o 4 4 2 14.19 57.59 42.67 o 6 4 2 68.33 57.43 41.98 o 8 4 2 82.05 100.39 47.79 o 10 4 2 1501.05 1545.77 71.64 o 12 4 2 297.12 210.36 59.43 o -27 1 3 94.28 69.52 49.38 o -25 1 3 1.23 -4.60 42.04 o -23 1 3 690.87 681.37 46.79 o -21 1 3 629.58 546.32 39.26 o -19 1 3 1178.80 1095.08 37.22 o -17 1 3 2524.41 2550.62 35.55 o -15 1 3 36.62 33.02 11.40 o -13 1 3 2027.97 2087.55 27.15 o -11 1 3 234.14 310.95 9.34 o -9 1 3 349.15 384.21 9.30 o -7 1 3 1676.09 1509.68 16.56 o -5 1 3 6015.79 5544.76 106.82 o -3 1 3 19158.34 18110.50 268.01 o -1 1 3 4441.17 3906.08 53.23 o 1 1 3 26448.57 24360.83 320.46 o 3 1 3 1559.13 1554.19 29.35 o 5 1 3 250.70 270.03 8.37 o 7 1 3 14841.50 14572.33 312.49 o 9 1 3 17.50 28.60 8.99 o 11 1 3 15.77 13.45 9.70 o 13 1 3 566.71 569.91 19.26 o 15 1 3 123.49 154.46 20.41 o 17 1 3 2590.21 2222.38 41.53 o 19 1 3 924.63 833.44 35.21 o 21 1 3 27.76 21.06 42.57 o 23 1 3 872.19 924.01 83.65 o -24 2 3 0.95 -5.28 48.84 o -22 2 3 367.17 351.56 49.60 o -20 2 3 253.18 216.53 40.86 o -18 2 3 24.25 23.33 26.35 o -16 2 3 230.11 223.39 22.95 o -14 2 3 7.88 16.61 13.82 o -12 2 3 131.99 131.22 17.24 o -10 2 3 37.18 28.15 11.41 o -8 2 3 1203.31 1159.07 20.21 o -6 2 3 427.61 441.57 12.96 o -4 2 3 775.66 617.10 15.53 o -2 2 3 1414.74 1356.31 27.25 o 0 2 3 336.75 338.89 13.64 o 2 2 3 2224.18 2222.32 29.68 o 4 2 3 3626.08 3345.96 75.35 o 6 2 3 5532.58 5338.89 72.64 o 8 2 3 877.46 814.01 17.39 o 10 2 3 2.02 -1.31 11.69 o 12 2 3 270.97 267.98 19.90 o 14 2 3 204.31 195.56 26.92 o 16 2 3 770.24 731.42 47.75 o 18 2 3 1.63 -5.69 38.16 o 20 2 3 999.30 991.47 64.16 o 22 2 3 80.41 48.71 52.74 o -21 3 3 5.02 4.68 49.87 o -19 3 3 152.77 155.89 47.72 o -17 3 3 86.30 104.55 39.17 o -15 3 3 90.44 99.97 31.28 o -13 3 3 696.66 662.45 33.97 o -11 3 3 18.52 38.81 18.35 o -9 3 3 1342.19 1332.94 34.95 o -7 3 3 17.82 27.52 17.44 o -5 3 3 45.96 91.93 24.68 o -3 3 3 0.12 8.72 25.47 o -1 3 3 60.47 55.46 16.18 o 1 3 3 2199.06 2118.40 46.10 o 3 3 3 19.79 35.93 20.22 o 5 3 3 409.54 439.61 29.05 o 7 3 3 536.81 787.05 132.92 o 9 3 3 146.59 151.30 26.81 o 11 3 3 187.81 170.76 40.19 o 13 3 3 428.50 441.77 42.49 o 15 3 3 2.12 -0.52 39.77 o 17 3 3 141.60 109.30 63.74 o -12 4 3 27.32 110.61 47.51 o -10 4 3 71.42 125.75 50.08 o -8 4 3 0.05 -2.54 43.24 o -6 4 3 0.13 5.22 38.90 o -4 4 3 3.07 14.09 37.93 o -2 4 3 142.00 155.31 39.15 o 0 4 3 15.54 27.05 47.41 o 2 4 3 3.69 16.11 40.46 o 4 4 3 22.20 16.19 38.83 o 6 4 3 8.84 14.98 43.36 o 8 4 3 20.93 17.77 54.98 o 10 4 3 1519.01 1481.73 98.66 o -28 0 4 98.73 107.08 79.25 o -26 0 4 643.57 589.52 78.85 o -24 0 4 434.97 458.80 62.10 o -22 0 4 149.53 160.58 46.54 o -20 0 4 361.99 452.63 39.58 o -18 0 4 34.45 46.28 24.04 o -16 0 4 473.24 584.14 25.20 o -14 0 4 5129.13 6185.25 74.03 o -12 0 4 3855.32 4739.62 38.68 o -10 0 4 9620.40 11887.01 83.00 o -8 0 4 8904.11 10756.02 97.63 o -6 0 4 249.82 313.08 11.18 o -4 0 4 3398.10 4051.34 64.76 o -2 0 4 41469.72 40902.60 632.73 o 0 0 4 37838.93 35007.63 779.38 o 2 0 4 19924.75 18960.44 503.58 o 4 0 4 7344.35 7691.07 125.55 o 6 0 4 1899.79 1703.04 29.72 o 8 0 4 10591.10 10865.05 200.20 o 10 0 4 15865.00 16366.10 369.96 o 12 0 4 1281.02 1269.07 60.11 o 14 0 4 4470.08 4435.96 76.49 o 16 0 4 286.04 253.38 40.67 o 18 0 4 1167.83 1171.47 68.35 o 20 0 4 2292.02 2001.44 85.55 o 22 0 4 1069.07 1068.57 86.99 o 24 0 4 246.86 216.29 73.95 o -27 1 4 281.44 227.02 52.02 o -25 1 4 869.85 897.45 55.72 o -23 1 4 2173.35 2119.71 65.90 o -21 1 4 88.80 101.26 30.66 o -19 1 4 2354.73 2475.67 42.99 o -17 1 4 198.48 215.50 16.83 o -15 1 4 275.67 297.27 14.56 o -13 1 4 903.51 902.64 16.63 o -11 1 4 5.27 1.63 6.37 o -9 1 4 25.33 14.16 5.28 o -7 1 4 883.89 994.25 13.93 o -5 1 4 718.51 677.19 25.52 o -3 1 4 547.76 541.07 18.45 o -1 1 4 735.45 680.24 23.34 o 1 1 4 731.60 647.60 11.50 o 3 1 4 2072.95 1959.47 32.32 o 5 1 4 4390.81 4163.85 58.30 o 7 1 4 472.51 427.56 30.19 o 9 1 4 278.23 313.26 12.76 o 11 1 4 4056.63 4093.23 33.94 o 13 1 4 35.92 22.38 12.33 o 15 1 4 62.87 69.69 20.51 o 17 1 4 180.91 177.53 31.26 o 19 1 4 1.70 7.30 32.20 o 21 1 4 76.02 85.71 45.03 o 23 1 4 85.71 68.02 58.27 o -24 2 4 110.34 120.05 50.90 o -22 2 4 12.46 -0.84 38.68 o -20 2 4 308.88 293.07 37.84 o -18 2 4 13.02 1.39 24.55 o -16 2 4 660.14 640.22 26.84 o -14 2 4 34.93 31.48 18.29 o -12 2 4 67.82 104.18 15.96 o -10 2 4 77.79 71.88 12.54 o -8 2 4 77.44 76.55 10.39 o -6 2 4 536.51 386.13 13.00 o -4 2 4 609.71 582.79 17.49 o -2 2 4 51.17 35.27 10.91 o 0 2 4 305.92 371.69 15.90 o 2 2 4 202.10 188.36 15.30 o 4 2 4 18375.35 17930.77 338.94 o 6 2 4 51.00 59.95 13.15 o 8 2 4 2401.26 2439.68 35.55 o 10 2 4 12.75 0.50 13.13 o 12 2 4 216.73 247.67 21.52 o 14 2 4 162.00 164.26 27.65 o 16 2 4 7.31 3.70 32.84 o 18 2 4 65.82 54.12 37.09 o 20 2 4 13.79 19.02 45.68 o 22 2 4 13.37 20.01 55.18 o -21 3 4 77.85 74.56 50.24 o -19 3 4 31.40 13.93 42.68 o -17 3 4 834.28 796.19 52.85 o -15 3 4 17.90 29.58 28.62 o -13 3 4 417.80 385.07 28.75 o -11 3 4 133.47 115.42 20.32 o -9 3 4 90.29 104.98 19.00 o -7 3 4 25.38 32.41 15.00 o -5 3 4 0.35 12.93 13.83 o -3 3 4 323.49 358.23 21.00 o -1 3 4 450.65 420.56 23.10 o 1 3 4 1238.98 1228.13 36.11 o 3 3 4 13.75 6.57 20.48 o 5 3 4 200.57 187.45 26.10 o 7 3 4 2.27 12.75 26.93 o 9 3 4 472.58 443.71 30.81 o 11 3 4 1288.35 1184.52 59.77 o 13 3 4 164.30 155.88 47.13 o 15 3 4 8.53 8.68 54.33 o 17 3 4 202.93 212.11 69.14 o -14 4 4 210.60 202.90 65.53 o -12 4 4 1.03 21.44 55.78 o -10 4 4 290.73 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