#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204764.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_2204764_Fobs loop_ _publ_author_name 'Shi, Daqing' 'Wu, Nan' 'Zhuang, Qiya' 'Zhang, Yong' _publ_section_title ; 2-Amino-4-(3,4-dichlorophenyl)-4H-pyrano[3,2-c]coumarin-3-carbonitrile N,N-dimethylformamide solvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2339 _journal_page_last o2341 _journal_volume 60 _journal_year 2004 _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 122.493 _cell_angle_gamma 90.000 _cell_length_a 28.1259 _cell_length_b 7.8824 _cell_length_c 22.0958 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ob6427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _040622b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.42 _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 5582.54 5744.64 49.37 o 6 0 0 19142.97 18912.87 93.12 o 8 0 0 3254.20 3029.09 42.54 o 10 0 0 2989.69 2745.44 31.95 o 12 0 0 3519.10 3158.22 41.97 o 14 0 0 4663.05 4548.44 63.90 o 16 0 0 280.20 374.04 15.44 o 18 0 0 13952.94 14101.41 181.39 o 20 0 0 195.92 172.00 14.07 o 22 0 0 11105.90 11598.73 171.77 o 24 0 0 363.83 414.98 21.08 o 26 0 0 96.15 102.29 18.38 o 28 0 0 919.62 923.42 89.27 o 30 0 0 1.31 39.79 22.06 o 3 1 0 25559.81 23817.69 108.60 o 5 1 0 877.07 1140.50 16.82 o 7 1 0 7959.93 7716.06 40.14 o 9 1 0 2935.14 2657.03 19.47 o 11 1 0 1926.22 1846.54 19.91 o 13 1 0 491.98 382.16 9.11 o 15 1 0 595.78 468.58 10.80 o 17 1 0 1.90 18.21 8.28 o 19 1 0 2305.26 2307.77 39.75 o 21 1 0 565.85 448.11 13.66 o 23 1 0 169.17 129.02 8.60 o 25 1 0 805.05 800.91 25.92 o 27 1 0 588.32 626.74 29.93 o 29 1 0 345.66 375.12 33.97 o 0 2 0 21270.24 20772.42 163.55 o 2 2 0 11.99 73.19 6.34 o 4 2 0 10877.80 11260.62 70.85 o 6 2 0 9364.10 8845.90 73.71 o 8 2 0 770.35 800.03 16.64 o 10 2 0 714.89 624.22 15.97 o 12 2 0 25.24 25.75 6.46 o 14 2 0 1083.66 1001.26 20.42 o 16 2 0 426.37 440.97 15.44 o 18 2 0 818.21 707.54 19.60 o 20 2 0 418.53 435.23 23.19 o 22 2 0 70.09 47.40 9.63 o 24 2 0 658.28 698.53 36.13 o 26 2 0 44.47 49.47 13.85 o 28 2 0 1460.23 1568.40 64.50 o 30 2 0 11.64 25.72 19.69 o 1 3 0 2677.56 2364.41 25.48 o 3 3 0 16133.02 16665.24 77.67 o 5 3 0 15.18 5.87 5.03 o 7 3 0 12395.95 12360.22 68.22 o 9 3 0 11678.50 12501.96 89.37 o 11 3 0 16282.66 16923.07 100.26 o 13 3 0 66.00 80.98 8.42 o 15 3 0 21.85 57.15 10.69 o 17 3 0 1562.19 1514.47 42.24 o 19 3 0 93.70 124.60 17.49 o 21 3 0 1952.26 2069.34 55.17 o 23 3 0 131.99 134.29 29.94 o 25 3 0 2374.76 2429.58 61.42 o 27 3 0 1326.96 1373.80 58.09 o 29 3 0 1209.41 1131.82 81.96 o 0 4 0 14298.72 14854.49 111.05 o 2 4 0 4012.45 4195.38 38.81 o 4 4 0 2739.12 3082.62 29.55 o 6 4 0 1874.46 1763.15 21.91 o 8 4 0 2607.29 2897.60 26.25 o 10 4 0 3905.64 4647.62 38.01 o 12 4 0 861.37 971.02 20.45 o 14 4 0 1030.11 939.38 23.27 o 16 4 0 3.31 17.72 5.84 o 18 4 0 7.22 30.86 9.71 o 20 4 0 447.23 494.99 29.09 o 22 4 0 526.82 575.87 38.82 o 24 4 0 0.29 11.46 30.12 o 26 4 0 297.27 314.43 26.68 o 28 4 0 12.53 22.80 11.08 o 1 5 0 75.69 64.68 6.80 o 3 5 0 130.91 95.93 6.39 o 5 5 0 460.54 438.54 11.34 o 7 5 0 25.14 17.28 3.86 o 9 5 0 515.22 587.43 12.01 o 11 5 0 134.89 140.37 10.87 o 13 5 0 104.19 139.79 11.64 o 15 5 0 147.42 153.46 13.37 o 17 5 0 1711.35 1609.11 53.58 o 19 5 0 324.59 324.92 24.22 o 21 5 0 1003.94 1050.07 47.08 o 23 5 0 891.48 885.60 60.48 o 25 5 0 17.29 9.32 18.65 o 0 6 0 1771.58 1773.35 36.17 o 2 6 0 3559.58 3672.96 58.30 o 4 6 0 756.66 808.29 16.64 o 6 6 0 682.00 728.38 15.25 o 8 6 0 3513.72 3546.40 39.97 o 10 6 0 15913.38 16857.96 186.31 o 12 6 0 3243.20 3278.47 40.77 o 14 6 0 1.25 10.26 7.68 o 16 6 0 221.72 170.53 26.90 o 18 6 0 1112.14 1060.85 44.93 o 20 6 0 116.49 145.36 18.68 o 22 6 0 1885.85 2069.38 77.16 o 24 6 0 2623.31 2794.41 180.31 o 1 7 0 580.98 583.49 20.94 o 3 7 0 79.47 65.35 7.65 o 5 7 0 3235.39 3274.15 40.84 o 7 7 0 533.20 565.63 15.42 o 9 7 0 1.31 15.70 4.84 o 11 7 0 765.88 737.76 21.46 o 13 7 0 790.27 757.81 32.20 o 15 7 0 84.60 45.69 12.90 o 17 7 0 857.37 899.75 35.33 o 19 7 0 2.63 49.41 15.19 o 21 7 0 1.59 32.42 9.55 o 0 8 0 642.03 552.57 24.76 o 2 8 0 41.87 45.86 6.51 o 4 8 0 17.51 23.53 4.42 o 6 8 0 48.94 29.80 6.75 o 8 8 0 1113.16 1107.94 26.67 o 10 8 0 1319.89 1238.55 27.80 o 12 8 0 73.20 65.32 15.67 o 14 8 0 6.82 20.56 9.35 o 16 8 0 320.73 290.37 37.75 o 18 8 0 129.13 132.87 18.31 o 1 9 0 137.94 144.79 15.28 o 3 9 0 155.41 153.60 16.97 o 5 9 0 4.44 21.13 8.95 o 7 9 0 367.99 319.58 21.73 o 9 9 0 128.80 107.69 19.68 o 11 9 0 45.43 67.56 21.24 o 0 10 0 55.43 34.80 16.82 o 2 10 0 11.94 32.73 12.74 o 4 10 0 97.96 96.61 25.07 o 6 10 0 264.93 216.83 44.41 o -31 1 1 1662.82 1686.66 142.30 o -29 1 1 168.45 150.01 20.54 o -27 1 1 117.11 69.26 18.54 o -25 1 1 1.29 20.07 7.14 o -23 1 1 757.57 676.99 21.17 o -21 1 1 2354.32 2313.71 32.07 o -19 1 1 1067.01 1075.63 18.74 o -17 1 1 2607.04 2481.15 21.32 o -15 1 1 1341.25 1224.58 15.62 o -13 1 1 534.62 506.37 12.83 o -11 1 1 19527.85 20144.67 102.68 o -9 1 1 8336.09 8033.55 47.80 o -7 1 1 16255.46 15647.94 102.30 o -5 1 1 36801.04 35797.14 139.14 o -3 1 1 7376.25 7153.45 37.30 o 1 1 1 6453.77 5674.09 63.17 o 3 1 1 6885.04 6644.58 33.43 o 5 1 1 7820.12 7670.45 39.75 o 7 1 1 66.35 77.03 5.81 o 9 1 1 194.65 306.81 8.53 o 11 1 1 8157.57 8764.02 49.67 o 13 1 1 5214.46 5408.96 41.10 o 15 1 1 1823.33 1818.75 26.36 o 17 1 1 6039.41 6124.18 62.58 o 19 1 1 0.34 19.88 9.53 o 21 1 1 3399.72 3506.18 46.11 o 23 1 1 481.04 505.74 15.48 o 25 1 1 112.05 87.68 10.86 o 27 1 1 1097.44 1032.91 52.62 o 29 1 1 539.04 529.79 81.82 o -30 2 1 55.42 34.24 13.92 o -28 2 1 2876.09 2980.20 100.03 o -26 2 1 1245.16 1236.28 41.75 o -24 2 1 1255.31 1255.16 45.09 o -22 2 1 1762.03 1772.39 49.92 o -20 2 1 306.38 278.55 22.11 o -18 2 1 104.55 91.63 9.49 o -16 2 1 3537.84 3671.94 35.76 o -14 2 1 307.05 314.89 14.26 o -12 2 1 17316.29 17861.69 139.58 o -10 2 1 12245.98 12782.03 78.84 o -8 2 1 16.73 6.99 7.75 o -6 2 1 4.02 14.96 4.77 o -4 2 1 52713.09 50732.33 160.39 o -2 2 1 17837.64 17121.72 60.17 o 0 2 1 12.39 44.67 4.89 o 2 2 1 864.63 1234.74 16.11 o 4 2 1 16882.96 16380.87 119.58 o 6 2 1 2064.32 2025.04 16.83 o 8 2 1 13604.04 13559.63 67.22 o 10 2 1 36078.13 36100.18 290.72 o 12 2 1 231.99 249.47 6.87 o 14 2 1 948.26 864.22 17.18 o 16 2 1 366.51 314.37 13.76 o 18 2 1 1351.63 1310.83 24.42 o 20 2 1 27.28 34.73 5.25 o 22 2 1 1369.78 1382.33 47.10 o 24 2 1 1562.70 1483.92 56.09 o 26 2 1 148.11 191.85 22.79 o 28 2 1 1427.14 1484.39 112.08 o -29 3 1 2421.42 2621.51 91.92 o -27 3 1 138.13 86.17 20.23 o -25 3 1 1404.62 1455.97 56.38 o -23 3 1 573.14 507.36 30.98 o -21 3 1 0.10 20.25 6.98 o -19 3 1 60.07 74.56 12.28 o -17 3 1 495.36 515.50 17.68 o -15 3 1 8384.27 8564.12 63.80 o -13 3 1 3325.13 3276.05 58.41 o -11 3 1 2328.72 2352.03 32.54 o -9 3 1 1610.60 1983.37 32.56 o -7 3 1 30255.50 30764.94 188.39 o -5 3 1 9212.50 8739.95 54.07 o -3 3 1 2809.46 2993.30 22.08 o -1 3 1 19607.21 19903.23 72.05 o 1 3 1 2428.94 2422.44 23.45 o 3 3 1 2742.25 2595.83 21.15 o 5 3 1 162.03 121.89 6.91 o 7 3 1 604.86 691.89 11.78 o 9 3 1 537.55 499.17 9.06 o 11 3 1 83.99 154.72 9.82 o 13 3 1 6303.91 6786.89 58.93 o 15 3 1 642.78 578.71 18.96 o 17 3 1 958.47 930.04 28.87 o 19 3 1 126.40 168.18 12.84 o 21 3 1 1777.63 1712.07 62.33 o 23 3 1 2191.56 2176.57 67.73 o 25 3 1 490.98 466.77 35.12 o 27 3 1 1465.80 1261.57 55.52 o -28 4 1 9.62 1.54 14.70 o -26 4 1 82.30 66.21 23.19 o -24 4 1 201.03 212.41 25.84 o -22 4 1 367.51 346.44 26.14 o -20 4 1 2506.41 2482.18 60.90 o -18 4 1 3485.98 3471.15 82.95 o -16 4 1 37.77 38.58 6.12 o -14 4 1 9179.02 8968.56 87.53 o -12 4 1 6115.55 6033.18 53.72 o -10 4 1 135.16 137.96 6.56 o -8 4 1 5645.32 6064.10 44.00 o -6 4 1 2919.90 2933.52 28.80 o -4 4 1 4541.08 4857.97 38.40 o -2 4 1 8937.28 9079.92 50.76 o 0 4 1 12821.33 12591.91 75.37 o 2 4 1 5946.28 5728.84 37.19 o 4 4 1 2843.72 2674.92 27.00 o 6 4 1 1.42 19.46 3.96 o 8 4 1 4504.51 4639.34 31.78 o 10 4 1 98.11 102.09 6.28 o 12 4 1 357.37 298.13 15.10 o 14 4 1 3591.86 3797.05 46.02 o 16 4 1 22.44 33.14 9.73 o 18 4 1 2810.92 2982.10 67.11 o 20 4 1 4608.52 4940.32 105.21 o 22 4 1 388.84 416.46 32.50 o 24 4 1 196.00 265.73 26.70 o 26 4 1 660.40 608.23 40.42 o -27 5 1 158.41 120.83 21.48 o -25 5 1 19.22 36.86 12.32 o -23 5 1 107.14 61.57 19.71 o -21 5 1 813.75 791.64 41.36 o -19 5 1 21.64 39.65 25.04 o -17 5 1 209.59 215.08 15.00 o -15 5 1 256.47 287.63 15.05 o -13 5 1 2403.11 2412.70 27.70 o -11 5 1 3959.57 3915.49 44.35 o -9 5 1 1061.61 1097.20 18.05 o -7 5 1 1138.92 1175.31 19.54 o -5 5 1 2023.13 2013.35 19.50 o -3 5 1 427.61 518.51 11.32 o -1 5 1 890.62 744.72 13.35 o 1 5 1 113.88 147.91 8.61 o 3 5 1 2512.04 2506.51 24.18 o 5 5 1 397.19 393.57 11.53 o 7 5 1 986.67 976.56 14.57 o 9 5 1 303.02 289.57 10.91 o 11 5 1 71.08 67.52 5.45 o 13 5 1 439.05 459.91 19.88 o 15 5 1 286.78 267.42 16.24 o 17 5 1 207.58 225.76 24.70 o 19 5 1 806.59 781.77 37.75 o 21 5 1 1935.96 1975.60 54.45 o 23 5 1 660.99 688.13 42.39 o 25 5 1 125.12 154.25 26.93 o -24 6 1 46.23 30.26 10.27 o -22 6 1 26.23 30.34 10.71 o -20 6 1 957.34 991.50 43.35 o -18 6 1 609.93 551.67 30.63 o -16 6 1 717.70 624.65 25.13 o -14 6 1 221.21 177.49 13.12 o -12 6 1 1069.70 1011.30 17.44 o -10 6 1 203.25 210.87 10.05 o -8 6 1 622.71 674.73 14.51 o -6 6 1 249.43 261.12 10.37 o -4 6 1 1849.14 1922.45 27.50 o -2 6 1 2690.59 2967.89 31.79 o 0 6 1 119.50 47.01 12.86 o 2 6 1 18983.93 20037.57 223.76 o 4 6 1 1099.41 1077.37 20.29 o 6 6 1 304.58 282.21 10.40 o 8 6 1 173.62 211.00 16.10 o 10 6 1 785.47 758.94 17.04 o 12 6 1 219.02 179.96 10.60 o 14 6 1 1.53 28.14 8.35 o 16 6 1 78.15 70.22 18.75 o 18 6 1 1955.19 2047.52 53.43 o 20 6 1 163.04 141.31 29.12 o 22 6 1 203.42 238.67 27.53 o 24 6 1 485.73 471.29 39.34 o -23 7 1 312.06 309.33 27.81 o -21 7 1 1977.65 1961.57 72.98 o -19 7 1 214.81 166.65 26.88 o -17 7 1 393.92 366.87 50.29 o -15 7 1 10.01 15.62 24.37 o -13 7 1 2076.69 2067.26 57.55 o -11 7 1 3408.56 3475.77 47.47 o -9 7 1 12.03 20.58 4.89 o -7 7 1 2265.05 2370.49 33.46 o -5 7 1 266.05 264.60 10.39 o -3 7 1 1104.32 1133.36 19.44 o -1 7 1 2059.10 2073.76 27.05 o 1 7 1 6613.12 6562.65 76.75 o 3 7 1 14431.61 15096.33 172.93 o 5 7 1 945.71 948.48 19.78 o 7 7 1 4987.23 5381.70 59.68 o 9 7 1 624.43 649.76 19.45 o 11 7 1 174.80 181.45 11.73 o 13 7 1 419.26 392.02 27.98 o 15 7 1 251.70 240.87 29.50 o 17 7 1 812.48 823.83 33.95 o 19 7 1 102.46 103.64 32.34 o 21 7 1 1168.77 1178.32 83.57 o -18 8 1 5.18 6.58 10.33 o -16 8 1 314.79 328.19 26.47 o -14 8 1 1199.47 1194.78 49.92 o -12 8 1 184.97 189.88 19.82 o -10 8 1 35.08 23.73 6.15 o -8 8 1 180.54 159.30 11.66 o -6 8 1 188.26 189.47 15.73 o -4 8 1 472.31 420.64 13.93 o -2 8 1 75.68 84.11 7.83 o 0 8 1 647.35 652.84 23.01 o 2 8 1 15.60 18.71 5.46 o 4 8 1 14.07 19.31 4.22 o 6 8 1 611.15 574.48 23.23 o 8 8 1 2900.62 2908.47 60.01 o 10 8 1 780.69 777.47 41.02 o 12 8 1 607.11 625.11 28.49 o 14 8 1 40.23 37.08 12.71 o 16 8 1 44.85 60.85 13.83 o 18 8 1 516.12 620.81 42.95 o -15 9 1 69.48 55.05 44.55 o -13 9 1 88.72 79.08 31.39 o -11 9 1 52.38 42.60 14.57 o -9 9 1 164.88 169.32 20.56 o -7 9 1 16.35 6.38 8.67 o -5 9 1 1119.64 1257.16 48.61 o -3 9 1 13.01 15.41 7.06 o -1 9 1 39.94 28.27 6.66 o 1 9 1 319.09 304.96 23.46 o 3 9 1 551.45 576.03 45.99 o 5 9 1 59.95 56.64 11.27 o 7 9 1 363.12 359.47 19.62 o 9 9 1 129.85 95.84 18.21 o 11 9 1 329.01 355.45 38.77 o 13 9 1 145.05 128.89 22.67 o -6 10 1 11.26 19.80 14.08 o -4 10 1 55.62 52.49 12.49 o -2 10 1 255.47 271.70 41.05 o 0 10 1 2.44 19.43 18.00 o 2 10 1 1.11 32.23 15.28 o 4 10 1 268.64 295.14 33.52 o -30 0 2 197.54 295.13 48.79 o -28 0 2 271.12 247.61 28.07 o -26 0 2 1572.53 1672.86 50.13 o -24 0 2 36.64 40.21 9.63 o -22 0 2 578.91 488.82 30.80 o -20 0 2 4723.07 4464.99 60.97 o -18 0 2 18231.82 18490.54 269.32 o -16 0 2 41254.36 44478.31 365.30 o -14 0 2 23457.86 24391.84 422.12 o -12 0 2 32821.88 33554.13 250.40 o -10 0 2 2927.39 2792.85 34.75 o -8 0 2 23270.41 23650.44 114.74 o -6 0 2 228.13 276.34 9.12 o 2 0 2 19256.02 18933.64 139.81 o 6 0 2 61994.95 63016.32 387.63 o 8 0 2 14506.06 13954.62 120.41 o 10 0 2 4977.39 5291.69 48.87 o 12 0 2 18.12 14.23 5.36 o 14 0 2 371.74 272.26 13.15 o 16 0 2 698.06 698.63 19.80 o 18 0 2 1289.47 1192.26 40.67 o 20 0 2 23079.18 23074.18 665.19 o 22 0 2 51.19 83.85 13.22 o 24 0 2 2444.12 2414.97 73.87 o 26 0 2 0.28 65.30 24.58 o 28 0 2 63.63 64.35 27.86 o -31 1 2 169.35 131.07 24.74 o -29 1 2 46.57 63.28 15.43 o -27 1 2 2602.23 2602.25 54.95 o -25 1 2 3231.53 3410.71 50.25 o -23 1 2 15.21 26.65 6.34 o -21 1 2 1937.46 1971.34 38.63 o -19 1 2 1417.47 1383.48 21.59 o -17 1 2 597.49 639.89 13.46 o -15 1 2 715.17 721.99 12.61 o -13 1 2 171.21 138.97 5.76 o -11 1 2 1433.79 1483.93 16.17 o -9 1 2 3565.56 3501.50 25.85 o -7 1 2 5152.45 5240.41 41.83 o -5 1 2 90.83 133.95 5.32 o -3 1 2 0.78 29.09 5.36 o -1 1 2 29371.10 27970.35 126.97 o 1 1 2 1303.05 1207.49 10.41 o 3 1 2 29069.50 29605.28 99.48 o 5 1 2 9757.55 9214.42 55.60 o 7 1 2 10859.68 10598.25 68.34 o 9 1 2 662.02 541.52 11.41 o 11 1 2 5425.66 5337.15 40.09 o 13 1 2 3411.29 3331.94 27.09 o 15 1 2 43.39 61.70 5.88 o 17 1 2 174.22 148.23 8.34 o 19 1 2 1480.94 1498.39 24.01 o 21 1 2 10.86 8.83 6.75 o 23 1 2 110.98 84.44 9.43 o 25 1 2 1300.93 1235.14 31.78 o 27 1 2 381.40 334.10 24.53 o 29 1 2 92.91 56.82 19.42 o -30 2 2 319.99 268.36 29.05 o -28 2 2 643.96 652.06 36.98 o -26 2 2 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