#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223545.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_2223545_Fobs loop_ _publ_author_name 'Zhang, Shi-Jie' 'Zheng, Xian-Ming' 'Hu, Wei-Xiao' _publ_section_title ; (E)-Ethyl 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylate ; _journal_coeditor_code SI2196 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2351 _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 105.911 _cell_angle_gamma 90.000 _cell_length_a 24.9825 _cell_length_b 13.4848 _cell_length_c 7.3122 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7679 _[local]_cod_data_source_file si2196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BO353 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.53 _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 4 0 0 22865.00 23155.70 333.63 o 6 0 0 6339.42 6204.42 63.45 o 8 0 0 13029.47 13772.62 103.87 o 10 0 0 2613.28 2798.12 33.74 o 12 0 0 22.02 21.26 7.17 o 14 0 0 1222.13 1171.33 36.84 o 16 0 0 1527.42 1539.83 35.15 o 18 0 0 49.39 28.72 15.59 o 22 0 0 869.41 893.19 49.32 o 24 0 0 2.32 8.70 21.35 o 26 0 0 2100.87 2248.99 110.42 o 28 0 0 605.42 497.72 157.20 o 30 0 0 135.88 106.89 46.78 o 5 1 0 5324.39 5297.68 41.43 o 7 1 0 9938.23 10242.09 64.49 o 9 1 0 761.27 834.54 14.38 o 11 1 0 2803.11 3269.38 37.11 o 13 1 0 7770.36 8801.29 103.37 o 15 1 0 7433.39 8258.51 70.99 o 17 1 0 2262.34 2397.66 44.60 o 19 1 0 188.21 188.09 17.43 o 21 1 0 1250.49 1320.41 43.11 o 23 1 0 797.40 796.88 51.57 o 25 1 0 1313.93 1247.15 102.84 o 27 1 0 53.69 64.61 21.24 o 29 1 0 96.12 81.54 31.63 o 31 1 0 2.27 7.14 8.59 o 0 2 0 592.68 522.72 10.54 o 2 2 0 1985.60 1759.68 19.39 o 4 2 0 288.97 251.44 10.33 o 6 2 0 853.35 853.65 12.88 o 8 2 0 197.17 174.31 10.44 o 10 2 0 0.45 3.02 1.91 o 12 2 0 19704.65 22053.13 156.40 o 14 2 0 337.49 328.35 20.34 o 16 2 0 17.73 17.49 13.03 o 18 2 0 990.25 1051.54 30.27 o 20 2 0 781.52 630.15 95.72 o 22 2 0 1130.87 1164.17 55.61 o 24 2 0 2357.33 2256.08 76.78 o 26 2 0 155.01 156.15 44.81 o 28 2 0 29.56 22.01 12.38 o 30 2 0 72.30 45.13 19.07 o 1 3 0 4845.46 4736.87 29.49 o 3 3 0 917.10 815.12 13.26 o 5 3 0 4144.71 3911.53 42.06 o 7 3 0 549.25 487.72 11.80 o 9 3 0 6767.24 7071.10 104.92 o 11 3 0 2227.87 2248.37 23.49 o 13 3 0 48.36 75.83 12.24 o 15 3 0 55.07 70.98 19.35 o 17 3 0 0.03 18.74 15.08 o 19 3 0 1584.51 1595.69 61.35 o 21 3 0 19.76 12.65 10.43 o 23 3 0 9607.52 10934.89 174.75 o 25 3 0 407.08 418.55 39.49 o 27 3 0 437.49 294.59 81.85 o 29 3 0 64.00 42.51 20.43 o 0 4 0 780.77 854.04 21.05 o 2 4 0 6623.82 6664.51 40.82 o 4 4 0 4180.91 3911.73 32.19 o 6 4 0 7834.95 8682.04 65.36 o 8 4 0 9332.08 9176.66 114.40 o 10 4 0 6613.91 6840.54 41.29 o 12 4 0 0.96 6.75 3.31 o 14 4 0 135.35 97.69 18.20 o 16 4 0 406.01 394.11 43.34 o 18 4 0 307.10 336.89 46.44 o 20 4 0 2413.51 2497.04 89.78 o 22 4 0 261.50 278.90 45.58 o 24 4 0 1623.24 1544.13 71.13 o 26 4 0 29.28 41.96 22.23 o 28 4 0 0.02 10.44 12.94 o 30 4 0 60.10 60.11 42.43 o 1 5 0 9065.74 9188.54 53.89 o 3 5 0 105.07 92.00 10.86 o 5 5 0 6287.44 6451.15 62.21 o 7 5 0 4887.96 5219.93 93.30 o 9 5 0 1353.62 1375.68 25.37 o 13 5 0 57.38 61.82 8.87 o 15 5 0 587.85 583.09 50.54 o 17 5 0 85.29 111.58 24.72 o 19 5 0 30.36 27.42 13.96 o 21 5 0 560.52 484.84 67.84 o 23 5 0 156.01 143.67 28.03 o 25 5 0 154.30 120.54 31.80 o 27 5 0 500.06 339.57 102.47 o 29 5 0 48.36 22.71 19.31 o 0 6 0 87.25 82.23 15.21 o 2 6 0 204.02 256.66 18.71 o 4 6 0 664.15 781.57 18.66 o 6 6 0 647.90 569.79 22.83 o 8 6 0 833.63 894.45 17.99 o 10 6 0 38.79 58.76 8.38 o 12 6 0 1385.10 1284.09 68.09 o 14 6 0 1660.58 1652.69 66.20 o 16 6 0 1260.53 843.31 184.45 o 18 6 0 2.11 9.49 15.61 o 20 6 0 52.28 48.89 14.79 o 22 6 0 175.48 177.54 41.02 o 24 6 0 1058.71 1093.98 66.50 o 26 6 0 225.47 189.73 45.36 o 28 6 0 179.25 139.39 74.79 o 1 7 0 10.07 8.84 8.26 o 3 7 0 2645.30 3007.67 38.64 o 5 7 0 51.46 67.94 11.96 o 7 7 0 6.43 29.00 8.64 o 9 7 0 13.85 23.82 7.68 o 11 7 0 2681.20 2664.20 78.48 o 13 7 0 762.79 707.60 32.14 o 15 7 0 84.98 83.91 11.33 o 17 7 0 3323.34 3489.33 146.19 o 19 7 0 274.78 265.75 56.48 o 21 7 0 280.13 242.61 57.65 o 23 7 0 24.54 16.94 14.34 o 25 7 0 130.60 107.56 25.53 o 27 7 0 0.00 25.49 18.69 o 0 8 0 4801.51 5504.75 145.17 o 2 8 0 5247.94 5675.32 93.08 o 4 8 0 64.70 74.54 17.28 o 6 8 0 1695.31 1710.05 36.27 o 8 8 0 38.72 17.31 10.04 o 10 8 0 187.55 169.25 23.30 o 12 8 0 947.45 916.72 54.53 o 14 8 0 1956.42 1934.18 42.13 o 16 8 0 1177.48 1203.35 52.19 o 18 8 0 1117.85 1186.69 90.11 o 20 8 0 782.70 634.45 69.77 o 22 8 0 215.15 157.63 50.05 o 24 8 0 6.40 9.25 10.77 o 26 8 0 162.51 155.86 49.20 o 1 9 0 3930.75 3876.94 76.82 o 3 9 0 745.40 737.24 37.10 o 5 9 0 482.11 502.34 55.57 o 7 9 0 102.58 134.84 22.03 o 9 9 0 2803.59 2780.87 58.37 o 11 9 0 3957.41 3975.61 139.17 o 13 9 0 1238.37 1233.65 56.77 o 15 9 0 88.17 97.59 17.60 o 17 9 0 1779.47 1655.02 59.33 o 19 9 0 826.64 650.82 58.74 o 21 9 0 202.34 159.60 37.32 o 23 9 0 273.81 188.29 51.74 o 25 9 0 2.37 23.72 16.04 o 0 10 0 1481.76 1391.37 52.50 o 2 10 0 345.05 353.45 44.04 o 4 10 0 73.58 49.53 13.47 o 6 10 0 1372.48 1224.66 51.78 o 8 10 0 1460.34 1595.71 53.18 o 10 10 0 23.55 32.39 12.73 o 12 10 0 6614.76 6638.11 177.57 o 14 10 0 1966.90 2143.22 55.53 o 16 10 0 234.87 262.54 33.13 o 18 10 0 0.02 18.06 12.56 o 20 10 0 56.72 29.97 13.62 o 22 10 0 425.56 434.23 96.77 o 24 10 0 2.07 22.39 23.53 o 1 11 0 1529.61 1294.33 166.71 o 3 11 0 48.49 107.88 21.35 o 5 11 0 64.06 64.35 14.47 o 7 11 0 4546.13 4930.55 88.59 o 9 11 0 1179.65 1064.97 49.78 o 11 11 0 786.39 840.49 42.86 o 13 11 0 634.96 580.73 52.47 o 15 11 0 533.05 559.63 71.85 o 17 11 0 567.83 501.09 41.68 o 19 11 0 127.01 103.75 32.10 o 21 11 0 132.14 172.38 46.12 o 23 11 0 108.73 130.05 45.56 o 0 12 0 4418.95 4233.59 147.76 o 2 12 0 1656.44 1566.53 73.58 o 4 12 0 554.74 639.98 67.99 o 6 12 0 3.79 16.41 8.31 o 8 12 0 962.38 912.86 44.38 o 10 12 0 31.74 24.05 11.86 o 12 12 0 171.98 164.93 31.60 o 14 12 0 258.16 235.04 32.93 o 16 12 0 0.01 16.69 14.60 o 18 12 0 717.30 685.48 49.50 o 20 12 0 291.25 255.62 87.38 o 22 12 0 64.21 73.46 40.73 o 1 13 0 156.05 169.96 28.36 o 3 13 0 368.67 347.36 48.52 o 5 13 0 475.04 350.14 45.04 o 7 13 0 19.90 16.71 13.13 o 9 13 0 68.61 79.20 17.02 o 11 13 0 206.09 205.38 38.52 o 13 13 0 507.92 377.82 83.47 o 15 13 0 21.93 20.10 15.63 o 17 13 0 102.38 103.88 31.62 o 19 13 0 541.43 632.98 122.73 o 0 14 0 765.06 777.58 118.65 o 2 14 0 111.05 133.01 23.80 o 4 14 0 1298.71 1371.54 124.71 o 6 14 0 211.37 173.21 29.90 o 8 14 0 106.18 102.43 19.57 o 10 14 0 19.55 26.04 14.73 o 12 14 0 16.23 22.52 14.05 o 14 14 0 16.34 29.44 17.77 o 16 14 0 17.09 12.65 10.15 o 18 14 0 20.14 27.49 20.68 o 1 15 0 8.40 13.01 11.48 o 3 15 0 599.10 671.19 60.34 o 5 15 0 324.47 310.89 54.56 o 7 15 0 289.68 274.19 60.51 o 9 15 0 96.62 95.47 23.19 o 11 15 0 4.97 22.86 10.67 o 13 15 0 309.39 304.52 56.76 o 15 15 0 35.00 25.16 23.76 o 0 16 0 219.72 186.17 47.85 o 2 16 0 2.07 14.95 9.04 o 4 16 0 239.82 227.87 40.67 o 6 16 0 90.04 67.24 23.81 o 8 16 0 543.49 543.47 47.47 o 10 16 0 22.99 33.04 13.96 o 12 16 0 754.16 708.36 88.56 o 1 17 0 35.03 53.67 17.62 o 3 17 0 745.61 790.53 87.32 o 5 17 0 28.50 30.59 11.10 o 7 17 0 4.81 26.26 11.30 o -31 1 1 26.25 12.63 11.99 o -29 1 1 151.84 140.16 46.60 o -27 1 1 77.46 77.71 26.07 o -25 1 1 62.50 68.23 21.32 o -23 1 1 4822.34 5594.44 101.38 o -21 1 1 370.60 289.10 34.12 o -19 1 1 3.60 5.26 2.75 o -17 1 1 133.17 140.48 11.68 o -15 1 1 5944.34 6119.02 69.38 o -13 1 1 3883.28 4172.81 35.80 o -11 1 1 1327.29 1274.20 31.93 o -9 1 1 560.70 620.38 19.53 o -7 1 1 644.47 623.80 14.72 o -5 1 1 11682.53 12268.52 65.43 o -3 1 1 16427.73 16626.16 125.83 o -1 1 1 531.97 450.75 8.78 o 1 1 1 18.88 23.40 5.45 o 3 1 1 164.32 158.19 10.93 o 5 1 1 8886.65 7930.96 75.68 o 7 1 1 6846.77 6112.53 65.09 o 9 1 1 236.38 228.50 13.49 o 11 1 1 126.59 148.12 12.46 o 13 1 1 330.37 275.72 17.70 o 15 1 1 1800.17 1862.29 42.61 o 17 1 1 2766.43 2747.60 86.82 o 19 1 1 73.19 73.22 11.65 o 21 1 1 0.42 12.86 6.83 o 23 1 1 413.95 450.04 36.90 o 25 1 1 2627.79 1334.73 56.30 o 27 1 1 60.88 44.66 18.89 o 29 1 1 59.51 39.98 24.89 o -30 2 1 212.85 155.35 57.45 o -28 2 1 566.60 517.54 86.08 o -26 2 1 149.91 128.30 36.26 o -24 2 1 0.65 10.71 11.84 o -22 2 1 4767.79 5160.63 137.36 o -20 2 1 1256.14 1364.37 51.88 o -18 2 1 438.84 474.85 36.06 o -16 2 1 187.34 182.53 24.04 o -14 2 1 8.83 8.30 6.45 o -12 2 1 1516.51 1798.60 52.97 o -10 2 1 3491.05 3693.43 33.87 o -8 2 1 3906.57 4181.21 48.90 o -6 2 1 7358.12 7290.32 56.97 o -4 2 1 506.66 381.31 12.43 o -2 2 1 2638.13 2302.20 31.19 o 0 2 1 31884.79 28685.24 444.06 o 2 2 1 35671.02 32940.66 427.27 o 4 2 1 1199.97 968.08 19.77 o 6 2 1 86.30 66.10 7.02 o 8 2 1 2658.99 2376.74 30.58 o 10 2 1 3394.19 3080.81 48.74 o 12 2 1 1590.09 1595.90 21.85 o 14 2 1 381.12 393.84 20.09 o 16 2 1 14.94 15.94 7.17 o 18 2 1 147.80 124.15 18.69 o 20 2 1 13.69 12.64 7.44 o 22 2 1 742.95 751.35 64.36 o 24 2 1 1905.02 1900.43 58.55 o 26 2 1 5.20 5.79 9.60 o 28 2 1 77.21 61.60 37.13 o -31 3 1 336.27 222.13 88.02 o -29 3 1 359.67 287.27 85.73 o -27 3 1 202.06 198.05 46.73 o -25 3 1 1313.34 1293.61 50.54 o -23 3 1 312.76 370.85 48.65 o -21 3 1 467.49 472.31 53.69 o -19 3 1 1403.79 1418.32 62.44 o -17 3 1 670.41 740.36 48.08 o -15 3 1 1834.71 2124.19 53.80 o -13 3 1 34.09 29.84 9.03 o -11 3 1 6521.77 7539.40 199.07 o -9 3 1 8101.27 9494.52 68.17 o -7 3 1 1258.86 1339.80 15.86 o -5 3 1 5883.52 6067.02 38.43 o -3 3 1 21688.72 22027.50 184.32 o -1 3 1 6591.01 5783.26 57.24 o 1 3 1 31.41 25.11 4.61 o 3 3 1 7046.30 6220.00 49.21 o 5 3 1 19997.29 19254.51 126.66 o 7 3 1 5587.18 5206.76 71.79 o 9 3 1 6.26 7.26 3.58 o 11 3 1 3556.09 3655.43 38.57 o 13 3 1 3143.97 3303.71 50.15 o 15 3 1 79.95 59.69 7.74 o 17 3 1 909.62 861.84 28.20 o 19 3 1 407.09 363.43 37.54 o 21 3 1 978.35 1039.53 68.89 o 23 3 1 96.23 84.21 24.54 o 25 3 1 56.43 51.77 15.70 o 27 3 1 930.63 854.56 112.46 o 29 3 1 145.69 93.70 61.33 o -30 4 1 16.48 20.89 16.37 o -28 4 1 27.78 46.11 25.64 o -26 4 1 820.47 783.12 47.09 o -24 4 1 925.74 860.33 63.47 o -22 4 1 343.44 375.05 57.75 o -20 4 1 2668.87 2701.63 79.25 o -18 4 1 745.67 675.04 51.54 o -16 4 1 398.80 447.91 37.32 o -14 4 1 44.64 40.90 13.79 o -12 4 1 3252.87 3457.96 53.76 o -10 4 1 4649.43 5035.16 102.83 o -8 4 1 1219.18 1251.77 21.32 o -6 4 1 534.13 577.48 13.69 o -4 4 1 3515.66 3529.85 28.39 o -2 4 1 4142.68 3889.42 27.92 o 0 4 1 3511.63 3194.58 33.74 o 2 4 1 856.94 803.39 12.96 o 4 4 1 4304.43 3923.15 34.43 o 6 4 1 2122.95 2071.79 24.23 o 8 4 1 62.67 60.30 7.99 o 10 4 1 1137.48 1140.21 30.81 o 12 4 1 2015.69 1890.70 37.10 o 14 4 1 1472.02 1411.06 43.72 o 16 4 1 10.66 8.44 5.02 o 18 4 1 264.54 224.20 27.93 o 20 4 1 290.88 272.69 43.77 o 22 4 1 1875.15 1832.60 58.56 o 24 4 1 134.10 120.74 26.91 o 26 4 1 376.61 247.23 117.49 o 28 4 1 291.85 194.60 96.55 o -29 5 1 0.69 16.01 12.10 o -27 5 1 16.06 24.59 13.77 o -25 5 1 16.26 17.87 12.08 o -23 5 1 307.58 255.38 56.52 o -21 5 1 902.31 840.74 56.42 o -19 5 1 1.43 12.58 12.54 o -17 5 1 1390.37 1373.08 63.30 o -15 5 1 536.63 579.64 41.83 o -13 5 1 130.46 171.82 32.82 o -11 5 1 333.14 320.17 22.83 o -9 5 1 3.21 5.81 3.27 o -7 5 1 1.67 8.93 3.96 o -5 5 1 600.49 575.71 16.03 o -3 5 1 5151.95 5287.61 36.52 o -1 5 1 204.41 134.22 10.51 o 1 5 1 325.26 316.96 13.54 o 3 5 1 29.55 16.14 4.24 o 5 5 1 4431.97 4361.16 53.70 o 7 5 1 1231.64 1245.91 20.96 o 9 5 1 109.05 96.34 11.14 o 11 5 1 4.87 15.69 5.38 o 13 5 1 112.58 100.84 10.49 o 15 5 1 52.21 39.79 6.45 o 17 5 1 307.66 245.42 36.99 o 19 5 1 807.02 728.77 39.69 o 21 5 1 1.66 17.96 11.18 o 23 5 1 639.79 639.33 46.11 o 25 5 1 327.06 259.59 79.52 o 27 5 1 36.71 42.84 30.87 o -30 6 1 0.10 9.75 16.10 o -28 6 1 8.76 10.48 14.07 o -26 6 1 60.65 59.17 21.07 o -24 6 1 86.81 90.43 24.42 o -22 6 1 307.90 269.22 52.06 o -20 6 1 1651.63 1521.92 59.89 o -18 6 1 40.77 38.48 15.03 o -16 6 1 1679.34 1851.70 51.41 o -14 6 1 18.72 30.01 10.53 o -12 6 1 487.87 525.25 23.44 o -10 6 1 151.43 138.24 20.04 o -8 6 1 914.42 988.38 20.96 o -6 6 1 3227.07 3283.19 83.25 o -4 6 1 4784.05 4516.57 39.82 o -2 6 1 8751.14 9622.78 92.57 o 0 6 1 261.20 306.61 20.15 o 2 6 1 376.80 436.66 23.96 o 6 6 1 3000.50 2738.88 36.37 o 8 6 1 2363.72 2367.30 39.09 o 10 6 1 407.38 381.10 20.10 o 12 6 1 16.95 14.07 4.78 o 14 6 1 490.35 462.02 32.23 o 16 6 1 29.99 29.00 8.54 o 18 6 1 836.42 786.31 39.90 o 20 6 1 6.30 17.85 11.30 o 22 6 1 885.28 819.77 71.51 o 24 6 1 126.76 112.10 38.41 o 26 6 1 50.56 60.43 22.61 o 28 6 1 35.91 58.88 24.07 o -29 7 1 663.92 613.85 113.41 o -27 7 1 212.52 191.95 37.27 o -25 7 1 84.45 66.38 27.38 o -23 7 1 513.64 480.05 45.08 o -21 7 1 10.89 18.14 12.32 o -19 7 1 342.67 375.15 57.46 o -17 7 1 1133.65 1196.16 70.87 o -15 7 1 1145.74 1168.47 52.20 o -13 7 1 2600.74 2576.41 50.49 o -11 7 1 0.59 10.86 4.90 o -9 7 1 639.63 712.08 27.19 o -7 7 1 201.78 180.21 21.59 o -5 7 1 1535.00 1600.00 41.51 o -3 7 1 448.58 451.87 27.85 o -1 7 1 12947.19 14890.38 206.45 o 1 7 1 15.04 14.66 4.46 o 3 7 1 11106.88 12556.24 104.78 o 5 7 1 908.84 979.16 30.80 o 7 7 1 846.67 839.24 23.73 o 9 7 1 3.12 7.37 4.12 o 11 7 1 285.49 267.44 25.69 o 13 7 1 3.18 12.04 6.05 o 15 7 1 2181.26 2194.16 60.83 o 17 7 1 572.58 546.19 35.28 o 19 7 1 959.51 922.69 63.85 o 21 7 1 168.67 151.62 34.38 o 23 7 1 14.81 15.03 14.18 o 25 7 1 423.60 391.64 80.71 o 27 7 1 44.66 42.52 22.65 o -28 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