#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/91/2009190.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_2009190_Fobs loop_ _publ_author_name 'Linden, A.' 'Awad, E. M. A. H.' 'Heimgartner, H.' _publ_section_title ; A rhodanine derivative and its cycloadduct with diphenyl nitrile imine ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1877 _journal_page_last 1881 _journal_volume 55 _journal_year 1999 _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 107.173 _cell_angle_gamma 90.000 _cell_length_a 21.0973 _cell_length_b 5.3561 _cell_length_c 26.0901 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sk1307Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BzRh (N-Ph) (HG9909)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.88 _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 2840.20 3013.42 49.05 o 6 0 0 12789.42 13800.64 127.75 o 8 0 0 4612.55 5612.55 95.13 o 10 0 0 839.35 937.67 45.11 o 12 0 0 518.51 568.65 41.01 o 14 0 0 213.95 233.59 18.74 o 16 0 0 321.29 272.65 27.14 o 18 0 0 4361.27 4336.33 136.10 o 20 0 0 1171.85 1187.28 87.04 o 22 0 0 1143.05 986.72 86.58 o 24 0 0 455.55 441.11 37.48 o 26 0 0 437.64 470.50 43.57 o 1 1 0 14.86 7.01 11.47 o 3 1 0 1789.58 1849.33 43.83 o 5 1 0 28651.21 29922.33 193.39 o 7 1 0 484.15 653.29 34.41 o 9 1 0 1202.62 1146.78 50.64 o 11 1 0 1166.43 974.95 51.92 o 13 1 0 3223.02 3291.50 100.41 o 15 1 0 209.23 222.83 17.61 o 17 1 0 130.88 97.18 18.89 o 19 1 0 1432.96 1305.10 86.02 o 21 1 0 73.42 87.30 19.82 o 23 1 0 2.48 12.80 36.81 o 25 1 0 21.56 -8.09 46.29 o 0 2 0 493.66 616.32 32.62 o 2 2 0 2374.68 2453.00 64.26 o 4 2 0 1502.73 1602.38 54.63 o 6 2 0 2461.55 2950.54 76.85 o 8 2 0 5639.44 6206.50 119.66 o 10 2 0 48.67 38.50 9.57 o 12 2 0 8230.30 8388.13 162.77 o 14 2 0 2426.85 2257.97 94.78 o 16 2 0 13.46 -13.26 27.24 o 18 2 0 925.65 867.52 80.85 o 20 2 0 1048.13 1132.14 85.00 o 22 2 0 108.77 122.17 23.09 o 24 2 0 108.80 112.80 23.19 o 1 3 0 1290.96 1468.64 60.98 o 3 3 0 0.08 -20.38 20.38 o 5 3 0 22.20 21.15 22.43 o 7 3 0 300.89 429.54 39.89 o 9 3 0 199.14 169.07 16.69 o 11 3 0 79.38 119.30 15.10 o 13 3 0 4.64 3.33 32.21 o 15 3 0 105.93 133.69 18.59 o 17 3 0 204.82 193.80 24.68 o 19 3 0 57.90 31.23 37.68 o 21 3 0 28.29 36.51 18.28 o 23 3 0 43.41 55.30 23.35 o 0 4 0 316.19 262.57 25.65 o 2 4 0 37.70 8.70 21.71 o 4 4 0 330.75 342.49 29.70 o 6 4 0 3.04 11.26 18.94 o 8 4 0 2684.87 2576.71 107.68 o 10 4 0 21.85 21.71 28.78 o 12 4 0 2016.35 1964.38 99.95 o 14 4 0 341.67 484.63 44.75 o 16 4 0 0.03 11.11 36.25 o 18 4 0 463.01 563.07 49.41 o 20 4 0 49.47 -11.37 50.54 o 1 5 0 283.59 274.75 27.34 o 3 5 0 730.12 763.48 67.18 o 5 5 0 301.18 266.97 26.63 o 7 5 0 3.94 -21.30 32.26 o 9 5 0 101.77 130.62 22.07 o 11 5 0 51.90 50.90 19.30 o 13 5 0 871.27 840.13 77.67 o 15 5 0 20.56 26.93 45.06 o 17 5 0 196.86 232.05 33.95 o 0 6 0 2886.14 2804.71 136.92 o 2 6 0 30.20 49.41 20.43 o 4 6 0 0.79 -32.26 38.61 o 6 6 0 460.84 512.48 45.88 o 8 6 0 4.42 38.25 45.83 o 10 6 0 16.36 0.00 42.45 o 12 6 0 87.69 26.78 59.96 o -25 1 1 0.29 16.33 29.03 o -23 1 1 148.31 113.00 22.84 o -21 1 1 1307.57 1227.01 89.35 o -19 1 1 1189.99 1116.88 86.22 o -17 1 1 2641.05 2690.28 109.52 o -15 1 1 1294.82 1335.56 68.97 o -13 1 1 6.88 -14.49 21.20 o -11 1 1 2025.97 2023.16 71.07 o -9 1 1 3289.84 3639.52 86.48 o -7 1 1 7218.65 8103.09 113.00 o -5 1 1 275.68 243.62 16.33 o -3 1 1 10417.83 11345.43 104.40 o -1 1 1 11.63 23.45 5.22 o 1 1 1 18763.39 18384.69 122.32 o 3 1 1 10659.12 10933.40 105.02 o 5 1 1 3773.72 3639.57 69.84 o 7 1 1 1060.41 1029.63 43.32 o 9 1 1 3524.50 3122.37 80.95 o 11 1 1 863.96 717.60 44.34 o 13 1 1 41.32 46.90 11.26 o 15 1 1 2290.11 2222.75 93.39 o 17 1 1 1461.64 1496.34 82.95 o 19 1 1 3339.89 3080.08 130.36 o 21 1 1 155.14 207.63 21.40 o 23 1 1 19.18 -14.80 46.44 o 25 1 1 8.29 19.97 42.81 o -24 2 1 8.25 41.12 45.31 o -22 2 1 635.93 688.01 52.64 o -20 2 1 469.22 467.02 42.65 o -18 2 1 762.69 722.06 69.94 o -16 2 1 2548.23 2391.87 102.00 o -14 2 1 199.54 245.46 22.58 o -12 2 1 5242.51 5155.47 129.44 o -10 2 1 741.71 920.52 52.58 o -8 2 1 1113.66 1253.59 55.96 o -6 2 1 705.49 1056.51 48.64 o -4 2 1 22.68 9.27 9.47 o -2 2 1 1248.25 1453.02 49.87 o 0 2 1 699.85 721.59 70.12 o 2 2 1 741.57 726.66 35.59 o 4 2 1 423.50 483.50 32.16 o 6 2 1 236.29 187.14 15.62 o 8 2 1 59.18 113.00 11.47 o 10 2 1 1587.00 1551.02 68.36 o 12 2 1 764.13 764.14 54.17 o 14 2 1 1399.28 1328.65 72.86 o 16 2 1 200.32 168.46 19.30 o 18 2 1 274.97 264.20 26.32 o 20 2 1 492.55 403.48 36.10 o 22 2 1 13.96 33.23 18.28 o 24 2 1 427.41 468.35 42.24 o -23 3 1 20.77 27.34 39.17 o -21 3 1 10.77 22.89 18.59 o -19 3 1 87.40 56.17 17.36 o -17 3 1 5.51 22.63 25.86 o -15 3 1 45.85 -1.79 27.96 o -13 3 1 2928.28 2749.72 110.14 o -11 3 1 586.10 582.17 48.08 o -9 3 1 4984.16 5001.76 127.65 o -7 3 1 1533.31 1527.11 68.76 o -5 3 1 2372.52 2697.29 86.79 o -3 3 1 15784.50 17221.78 208.80 o -1 3 1 3530.28 3907.56 99.33 o 1 3 1 6101.68 5994.93 122.58 o 3 3 1 1024.07 970.18 53.30 o 5 3 1 2440.84 2814.24 90.83 o 7 3 1 8203.56 9031.95 165.33 o 9 3 1 94.03 154.53 14.80 o 11 3 1 0.41 -25.35 25.35 o 13 3 1 732.86 691.39 55.04 o 15 3 1 9.36 15.10 20.48 o 17 3 1 1371.50 1370.13 87.30 o 19 3 1 554.51 568.14 48.34 o 21 3 1 128.53 162.82 24.73 o 23 3 1 626.21 686.88 60.06 o -20 4 1 18.72 -6.61 30.62 o -18 4 1 11.97 -3.28 35.43 o -16 4 1 0.54 -22.99 42.55 o -14 4 1 217.34 216.23 22.73 o -12 4 1 230.16 260.36 23.30 o -10 4 1 90.48 81.26 18.48 o -8 4 1 3537.19 3733.88 125.75 o -6 4 1 296.15 317.20 28.42 o -4 4 1 971.47 953.44 59.04 o -2 4 1 2957.83 3033.08 105.02 o 0 4 1 531.94 561.34 32.93 o 2 4 1 5796.76 6313.46 148.79 o 4 4 1 706.43 713.86 56.58 o 6 4 1 678.38 640.95 55.55 o 8 4 1 22.90 17.41 15.36 o 10 4 1 736.32 640.70 45.21 o 12 4 1 11.65 -43.27 43.27 o 14 4 1 114.65 118.48 19.92 o 16 4 1 123.11 100.97 24.73 o 18 4 1 1.07 -47.16 47.16 o 20 4 1 18.84 1.13 25.81 o -17 5 1 363.89 355.75 34.66 o -15 5 1 385.57 474.60 41.53 o -13 5 1 9.86 51.77 20.38 o -11 5 1 393.48 409.62 39.53 o -9 5 1 739.82 720.93 47.77 o -7 5 1 0.11 17.05 19.61 o -5 5 1 0.03 10.96 20.94 o -3 5 1 271.37 258.32 24.17 o -1 5 1 1400.93 1359.53 87.04 o 1 5 1 621.80 764.81 65.18 o 3 5 1 1201.26 1206.23 80.18 o 5 5 1 889.79 796.61 53.66 o 7 5 1 57.95 76.91 18.69 o 9 5 1 784.84 826.00 77.47 o 11 5 1 833.05 911.35 79.93 o 13 5 1 53.83 37.79 21.86 o 15 5 1 211.16 223.60 29.49 o 17 5 1 669.39 920.26 90.17 o -12 6 1 104.46 115.92 27.80 o -10 6 1 66.94 57.19 22.58 o -8 6 1 82.03 113.31 24.99 o -6 6 1 35.29 63.64 23.09 o -4 6 1 852.87 867.57 59.34 o -2 6 1 81.43 95.95 23.96 o 0 6 1 17.96 0.46 31.23 o 2 6 1 5.51 -0.26 24.73 o 4 6 1 607.95 673.16 54.43 o 6 6 1 150.65 179.31 26.37 o 8 6 1 73.91 60.93 24.12 o 10 6 1 296.47 398.66 34.61 o 12 6 1 0.88 5.43 45.47 o -26 0 2 31.58 -42.81 50.59 o -24 0 2 245.40 269.32 25.81 o -22 0 2 3299.70 3201.64 136.25 o -20 0 2 1937.27 1906.37 103.12 o -18 0 2 205.34 191.91 19.25 o -16 0 2 23.60 -21.61 21.61 o -14 0 2 37.40 15.46 23.60 o -12 0 2 9080.27 9774.69 156.27 o -10 0 2 12320.86 13707.91 166.56 o -8 0 2 1718.12 1438.02 49.36 o -6 0 2 44609.09 49279.04 237.68 o -4 0 2 46034.14 49227.07 193.39 o 2 0 2 331.19 395.49 16.69 o 4 0 2 14443.95 14740.10 115.77 o 6 0 2 7361.31 7731.15 100.46 o 8 0 2 2930.38 3150.59 74.45 o 10 0 2 863.14 877.25 47.46 o 12 0 2 571.04 722.93 46.85 o 14 0 2 4002.83 4153.69 114.28 o 16 0 2 12133.71 11808.61 210.29 o 18 0 2 8930.57 9044.91 202.97 o 20 0 2 1079.63 1069.16 81.67 o 22 0 2 280.76 288.73 27.80 o 24 0 2 1340.45 1519.94 107.22 o -25 1 2 8.99 49.41 18.94 o -23 1 2 19.76 -5.53 39.58 o -21 1 2 28.59 31.75 21.71 o -19 1 2 3917.24 3710.02 133.28 o -17 1 2 276.69 274.34 22.38 o -15 1 2 838.43 849.14 54.99 o -13 1 2 72.60 25.14 30.31 o -11 1 2 7571.23 8293.72 140.76 o -9 1 2 115.70 132.15 11.98 o -7 1 2 1464.54 1577.49 51.97 o -5 1 2 36334.04 38741.74 215.97 o -3 1 2 16210.66 17278.05 127.90 o -1 1 2 483.82 287.50 19.87 o 1 1 2 3324.77 3436.55 55.40 o 3 1 2 7125.65 7616.61 90.53 o 5 1 2 2980.24 3238.81 66.92 o 7 1 2 4231.77 4249.70 85.71 o 9 1 2 87.95 119.86 11.57 o 11 1 2 1753.91 1945.23 71.99 o 13 1 2 1045.25 1098.60 59.91 o 15 1 2 1227.09 1013.45 66.87 o 17 1 2 1211.35 1127.43 74.35 o 19 1 2 739.53 716.58 49.56 o 21 1 2 887.19 780.38 54.99 o 23 1 2 0.22 -45.62 45.62 o 25 1 2 53.69 -45.88 45.88 o -24 2 2 742.06 841.46 79.93 o -22 2 2 11.31 55.61 16.44 o -20 2 2 1619.20 1659.83 96.26 o -18 2 2 131.32 139.63 17.56 o -16 2 2 117.77 106.86 17.51 o -14 2 2 2309.67 2289.93 91.65 o -12 2 2 1447.72 1619.94 71.94 o -10 2 2 1411.43 1915.43 71.94 o -8 2 2 2241.36 2442.56 75.17 o -6 2 2 113.81 84.74 9.68 o -4 2 2 1510.28 1550.00 52.18 o -2 2 2 1408.82 1496.60 53.15 o 0 2 2 3392.95 2836.72 900.14 o 2 2 2 496.62 530.56 32.92 o 4 2 2 375.42 524.52 33.95 o 6 2 2 23421.03 26411.74 234.51 o 8 2 2 12352.95 13480.26 180.13 o 10 2 2 66.67 85.97 12.39 o 12 2 2 2139.16 2146.97 84.69 o 14 2 2 211.30 190.42 17.66 o 16 2 2 470.22 456.83 36.56 o 18 2 2 890.39 793.84 72.86 o 20 2 2 201.96 249.61 23.66 o 22 2 2 13.48 13.42 38.09 o 24 2 2 151.01 189.30 29.03 o -23 3 2 2.58 21.10 38.30 o -21 3 2 0.57 -5.53 21.10 o -19 3 2 22.47 35.38 37.12 o -17 3 2 0.36 -13.72 25.09 o -15 3 2 22.16 17.41 17.77 o -13 3 2 605.66 504.29 38.56 o -11 3 2 1.01 15.98 21.66 o -9 3 2 151.03 145.47 16.03 o -7 3 2 203.32 175.52 15.31 o -5 3 2 506.31 536.19 42.14 o -3 3 2 144.48 142.70 14.39 o -1 3 2 456.59 494.51 41.01 o 1 3 2 50.83 64.31 10.19 o 3 3 2 1573.92 1772.83 68.61 o 5 3 2 44.23 41.88 10.65 o 7 3 2 165.25 218.53 17.51 o 9 3 2 71.06 73.94 13.57 o 11 3 2 13.25 2.05 14.49 o 13 3 2 231.83 229.28 23.09 o 15 3 2 210.67 214.18 20.79 o 17 3 2 840.13 831.37 73.73 o 19 3 2 34.41 36.61 19.20 o 21 3 2 35.96 -18.38 43.11 o 23 3 2 173.50 188.58 31.39 o -20 4 2 729.60 885.29 84.59 o -18 4 2 488.07 524.06 49.31 o -16 4 2 296.88 270.96 26.11 o -14 4 2 823.44 818.57 52.07 o -12 4 2 128.74 177.37 20.84 o -10 4 2 136.67 157.40 18.74 o -8 4 2 3951.08 3849.70 124.99 o -6 4 2 1.72 5.99 23.66 o -4 4 2 64.05 18.13 32.31 o -2 4 2 241.14 269.27 22.17 o 0 4 2 341.99 382.18 24.32 o 2 4 2 685.61 510.64 50.69 o 4 4 2 47.06 73.73 15.46 o 6 4 2 2682.65 2752.44 103.12 o 8 4 2 1057.07 1084.93 73.53 o 10 4 2 2618.08 2402.47 105.68 o 12 4 2 650.93 870.65 72.04 o 14 4 2 160.11 158.52 23.25 o 16 4 2 278.94 233.33 28.67 o 18 4 2 387.03 458.21 36.97 o 20 4 2 14.52 -46.18 46.18 o -17 5 2 1.20 -17.82 50.74 o -15 5 2 468.09 538.34 51.30 o -13 5 2 651.17 658.51 51.82 o -11 5 2 338.86 408.60 40.45 o -9 5 2 12.30 -15.36 38.04 o -7 5 2 5.26 22.79 34.61 o -5 5 2 686.95 827.33 68.05 o -3 5 2 1.03 -13.57 35.74 o -1 5 2 315.96 306.91 30.41 o 1 5 2 163.49 141.37 20.79 o 3 5 2 20.58 -42.14 42.14 o 5 5 2 1465.84 1685.12 91.45 o 7 5 2 905.93 1064.29 84.64 o 9 5 2 115.19 116.74 22.99 o 11 5 2 515.71 494.36 46.70 o 13 5 2 21.53 61.55 19.76 o 15 5 2 524.61 640.49 53.76 o 17 5 2 350.16 364.77 35.38 o -12 6 2 563.11 525.64 47.67 o -10 6 2 158.17 157.40 29.34 o -8 6 2 439.78 477.10 40.35 o -6 6 2 896.87 894.51 67.18 o -4 6 2 83.34 82.74 24.94 o -2 6 2 694.08 721.75 54.79 o 0 6 2 0.21 21.02 17.97 o 2 6 2 7.14 7.68 35.79 o 4 6 2 300.22 370.35 34.82 o 6 6 2 77.60 83.77 22.63 o 8 6 2 16.67 -36.20 52.38 o 10 6 2 0.98 27.03 27.44 o 12 6 2 10.36 -56.12 56.12 o -25 1 3 254.80 210.95 27.24 o -23 1 3 865.88 889.39 80.90 o -21 1 3 1123.65 1017.90 86.84 o -19 1 3 1133.92 962.40 70.20 o -17 1 3 2133.11 1928.23 93.85 o -15 1 3 0.13 9.57 13.72 o -13 1 3 1869.07 2081.94 79.16 o -11 1 3 2581.56 2748.19 80.95 o -9 1 3 4790.86 5524.69 102.87 o -7 1 3 541.64 471.37 29.95 o -5 1 3 115.90 155.50 15.51 o -3 1 3 85194.58 83830.07 548.69 o -1 1 3 20709.19 11431.09 175.37 o 1 1 3 3964.98 3821.59 64.92 o 3 1 3 5743.34 5805.89 82.18 o 5 1 3 724.49 632.14 32.26 o 7 1 3 3611.40 3904.95 84.43 o 9 1 3 29022.05 30509.26 257.29 o 11 1 3 4.05 6.61 20.53 o 13 1 3 342.93 309.67 25.75 o 15 1 3 3394.93 3136.76 109.73 o 17 1 3 30.12 34.72 16.79 o 19 1 3 1039.34 981.19 77.32 o 21 1 3 486.05 533.89 46.54 o 23 1 3 17.58 25.75 19.35 o 25 1 3 2.52 32.62 33.84 o -24 2 3 681.17 716.94 61.14 o -22 2 3 963.03 890.05 87.81 o -20 2 3 183.59 140.60 23.50 o -18 2 3 723.49 700.40 60.73 o -16 2 3 196.32 152.69 19.20 o -14 2 3 117.53 147.57 16.33 o -12 2 3 354.32 329.59 28.16 o -10 2 3 4399.34 4810.21 111.93 o -8 2 3 294.66 404.45 34.92 o -6 2 3 355.74 476.59 33.38 o -4 2 3 2033.70 2170.27 62.83 o -2 2 3 23496.43 19019.65 235.89 o 0 2 3 2068.29 2047.86 581.33 o 2 2 3 931.98 1004.18 41.83 o 4 2 3 10315.68 10930.79 143.62 o 6 2 3 1137.74 1322.87 56.12 o 8 2 3 465.09 380.18 25.19 o 10 2 3 143.93 162.72 15.67 o 12 2 3 313.38 336.09 28.93 o 14 2 3 2387.90 2530.42 97.69 o 16 2 3 475.84 502.04 39.02 o 18 2 3 514.86 526.98 44.60 o 20 2 3 5.24 -40.14 40.14 o 22 2 3 23.66 10.24 44.70 o 24 2 3 7.85 -2.46 49.15 o -23 3 3 3.78 -21.51 47.52 o -21 3 3 204.70 205.83 26.22 o -19 3 3 112.18 114.54 21.35 o -17 3 3 130.06 128.31 18.07 o -15 3 3 4192.37 4039.92 138.30 o -13 3 3 54.74 41.42 14.44 o -11 3 3 3694.55 3537.63 110.90 o -9 3 3 4730.90 5174.92 127.75 o -7 3 3 35.32 55.50 11.21 o -5 3 3 7424.27 7546.21 143.62 o -3 3 3 1528.04 1403.30 63.13 o -1 3 3 0.21 9.37 10.85 o 1 3 3 3048.53 3134.25 89.50 o 3 3 3 2183.83 2397.81 80.29 o 5 3 3 5.82 -10.50 17.92 o 7 3 3 286.51 329.59 26.57 o 9 3 3 205.53 219.20 18.18 o 11 3 3 1624.31 1493.68 78.80 o 13 3 3 125.36 112.34 17.05 o 15 3 3 134.38 113.16 19.87 o 17 3 3 2748.71 2707.17 127.60 o 19 3 3 48.92 69.79 20.02 o 21 3 3 223.69 279.10 30.67 o -22 4 3 7.46 1.33 52.28 o -20 4 3 339.00 274.96 32.67 o -18 4 3 164.97 183.46 25.29 o -16 4 3 958.83 932.91 80.90 o -14 4 3 111.16 168.87 20.99 o -12 4 3 31.01 27.55 28.57 o -10 4 3 1743.21 1715.43 92.06 o -8 4 3 1770.05 1847.02 88.94 o -6 4 3 337.03 359.34 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