#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202709.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_2202709_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Spek, Anthony L.' 'Beijer, Felix H.' 'Sijbesma, Rint P.' 'Meijer, E. W.' _publ_section_title ; 2,4-Di(butylureido)-6-methyl-s-triazine ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1546 _journal_page_last o1548 _journal_volume 59 _journal_year 2003 _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 109.340 _cell_angle_gamma 90.000 _cell_length_a 29.5400 _cell_length_b 4.6133 _cell_length_c 26.8900 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8332 _cod_data_source_file lh6112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1403Z MOKA 60KV100MA LNT MON 110696' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.78 _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 131439.36 107734.60 12801.16 o 4 0 0 7.23 -12.20 22.55 o 6 0 0 1423.42 1419.30 117.98 o 8 0 0 9799.39 8507.94 824.32 o 10 0 0 12875.96 12920.50 1097.58 o 12 0 0 6971.25 7070.35 601.79 o 14 0 0 3323.90 3100.10 211.51 o 16 0 0 1946.27 1906.90 113.50 o 18 0 0 1962.10 1900.31 83.48 o 20 0 0 1884.93 1873.97 76.15 o 22 0 0 3268.85 3436.49 175.82 o 24 0 0 1329.09 1477.35 80.52 o 26 0 0 100.03 196.45 100.80 o 28 0 0 468.19 654.63 139.99 o 30 0 0 153.59 70.41 81.89 o 32 0 0 61.35 28.99 78.32 o 1 1 0 3168.03 3201.72 433.65 o 3 1 0 16265.23 15534.71 746.50 o 5 1 0 2926.80 2598.92 221.99 o 7 1 0 6015.01 4935.93 380.10 o 9 1 0 3035.34 3110.13 172.66 o 11 1 0 2285.74 2455.38 89.65 o 13 1 0 1661.58 1471.18 56.02 o 15 1 0 824.31 634.36 56.23 o 17 1 0 968.22 809.15 72.10 o 19 1 0 1071.43 1080.02 71.92 o 21 1 0 307.97 436.08 124.46 o 23 1 0 188.42 146.28 75.18 o 25 1 0 19.82 69.51 77.15 o 27 1 0 23.64 40.72 81.52 o 29 1 0 46.58 118.91 79.60 o 31 1 0 10.41 106.11 83.31 o 0 2 0 2597.43 2584.11 488.89 o 2 2 0 453.99 550.89 67.04 o 4 2 0 1265.20 1330.00 190.04 o 6 2 0 1936.10 1757.84 185.31 o 8 2 0 2899.40 2804.48 274.50 o 10 2 0 2078.32 1639.87 129.35 o 12 2 0 346.25 507.85 126.04 o 14 2 0 248.08 296.06 85.65 o 16 2 0 18.07 -61.01 100.56 o 18 2 0 208.75 183.67 73.64 o 20 2 0 733.59 891.92 112.57 o 22 2 0 321.40 225.97 83.25 o 24 2 0 58.54 -53.76 106.55 o 26 2 0 0.26 -45.55 84.71 o 28 2 0 0.06 38.67 84.42 o 30 2 0 3.55 -146.32 204.48 o 1 3 0 2.48 28.03 76.97 o 3 3 0 42.28 -19.25 60.63 o 5 3 0 226.70 118.89 62.62 o 7 3 0 41.22 -104.80 69.87 o 9 3 0 25.12 101.74 76.57 o 11 3 0 521.91 533.84 116.37 o 13 3 0 2.21 -63.63 113.84 o 15 3 0 1862.95 1984.76 262.57 o 17 3 0 3201.22 4029.05 364.99 o 19 3 0 505.88 503.80 215.20 o 21 3 0 1.96 13.55 113.90 o 23 3 0 55.70 -50.09 85.04 o 25 3 0 20.54 -18.53 124.92 o 27 3 0 76.91 118.67 111.02 o 0 4 0 241.71 291.34 113.29 o 2 4 0 86.72 123.02 133.44 o 4 4 0 313.35 291.33 134.71 o 6 4 0 344.22 321.97 82.75 o 8 4 0 13.84 38.46 80.84 o 10 4 0 4.91 177.44 102.86 o 12 4 0 117.83 145.85 93.74 o 14 4 0 3.37 -80.81 92.08 o 16 4 0 9.89 236.70 83.48 o 18 4 0 207.53 307.90 123.70 o 20 4 0 99.17 58.31 117.89 o 22 4 0 3.58 125.61 134.39 o 1 5 0 0.00 33.37 94.82 o 3 5 0 11.00 7.19 97.30 o 5 5 0 178.19 12.16 129.98 o 7 5 0 119.46 206.27 105.33 o 9 5 0 3.49 66.39 149.42 o 11 5 0 1.63 -63.61 98.02 o 13 5 0 28.59 -10.04 102.30 o -33 1 1 0.01 79.90 156.97 o -31 1 1 61.09 -134.86 110.21 o -29 1 1 165.73 67.20 167.84 o -27 1 1 65.36 -59.66 103.10 o -25 1 1 10.68 89.70 128.85 o -23 1 1 1337.88 1443.11 98.82 o -21 1 1 553.22 522.94 85.84 o -19 1 1 1572.12 1290.02 148.19 o -17 1 1 69.01 52.18 67.70 o -15 1 1 73.67 58.37 60.96 o -13 1 1 690.77 524.06 59.95 o -11 1 1 1151.81 1161.82 69.81 o -9 1 1 768.34 628.84 72.26 o -7 1 1 113.02 -20.81 45.32 o -5 1 1 35920.33 37560.27 3093.63 o -3 1 1 1.70 -51.23 39.81 o -1 1 1 10003.97 9061.99 665.04 o 1 1 1 767.04 686.84 146.83 o 3 1 1 108.38 22.15 44.40 o 5 1 1 3842.71 3141.82 216.77 o 7 1 1 2.48 -58.00 69.40 o 9 1 1 6822.88 7306.01 579.39 o 11 1 1 879.00 739.59 67.36 o 13 1 1 4375.10 4430.22 127.37 o 15 1 1 1101.51 950.70 70.93 o 17 1 1 2367.98 2346.42 295.07 o 19 1 1 9.74 55.07 82.55 o 21 1 1 2881.29 3004.58 107.69 o 23 1 1 1817.26 2200.57 104.47 o 25 1 1 2.90 315.32 84.72 o 27 1 1 113.16 -22.86 93.16 o 29 1 1 43.47 -93.50 89.44 o 31 1 1 3.67 -71.84 90.81 o -30 2 1 45.37 -29.60 146.97 o -28 2 1 8.19 43.56 110.26 o -26 2 1 346.79 383.73 119.55 o -24 2 1 651.11 617.53 294.44 o -22 2 1 178.76 168.34 103.68 o -20 2 1 2227.27 2449.28 234.31 o -18 2 1 337.66 302.62 111.45 o -16 2 1 40.24 -3.24 79.43 o -14 2 1 39.06 4.92 132.27 o -12 2 1 24.04 -8.75 65.67 o -10 2 1 1448.54 1477.63 160.44 o -8 2 1 80.41 -6.63 59.62 o -6 2 1 393.94 421.05 79.61 o -4 2 1 38.61 19.13 54.44 o -2 2 1 0.15 53.17 66.13 o 0 2 1 101.33 173.46 69.81 o 2 2 1 2716.32 2799.23 546.22 o 4 2 1 378.65 452.16 120.02 o 6 2 1 224.47 183.81 57.97 o 8 2 1 919.17 969.04 133.49 o 10 2 1 22.34 11.58 66.07 o 12 2 1 81.72 5.59 71.51 o 14 2 1 152.61 125.00 78.02 o 16 2 1 2.34 84.50 84.03 o 18 2 1 124.31 317.55 90.25 o 20 2 1 506.62 604.62 96.86 o 22 2 1 147.80 149.29 93.54 o 24 2 1 314.67 146.13 232.44 o 26 2 1 113.61 78.02 106.39 o 28 2 1 9.38 -37.14 90.81 o 30 2 1 5.05 -80.61 120.00 o -27 3 1 1.93 34.65 173.94 o -25 3 1 50.12 30.98 99.80 o -23 3 1 146.58 47.98 93.23 o -21 3 1 159.74 105.54 152.87 o -19 3 1 32.09 -52.45 85.39 o -17 3 1 110.40 39.16 117.86 o -15 3 1 5311.97 5462.78 860.98 o -13 3 1 4857.48 5119.74 771.57 o -11 3 1 618.27 546.56 153.08 o -9 3 1 131.88 42.45 110.30 o -7 3 1 163.05 36.05 79.55 o -5 3 1 17.61 71.49 75.43 o -3 3 1 761.46 620.73 145.81 o -1 3 1 2345.77 3299.50 749.72 o 1 3 1 1881.92 2711.04 570.62 o 3 3 1 322.08 381.99 157.81 o 5 3 1 6.08 30.77 75.84 o 7 3 1 1012.82 1285.06 296.60 o 9 3 1 533.38 547.81 209.10 o 11 3 1 18.01 111.08 91.80 o 13 3 1 2219.52 2129.18 355.17 o 15 3 1 57.60 61.47 94.23 o 17 3 1 1059.90 378.49 546.77 o 19 3 1 380.54 96.83 243.17 o 21 3 1 2.31 74.78 99.27 o 23 3 1 73.37 -133.67 94.14 o 25 3 1 42.56 -118.72 99.98 o 27 3 1 6.57 63.53 169.70 o -22 4 1 6.64 89.09 178.19 o -20 4 1 3.43 -37.21 104.11 o -18 4 1 0.80 -150.62 100.42 o -16 4 1 14.60 -138.85 95.41 o -14 4 1 149.40 78.89 108.91 o -12 4 1 133.50 -138.55 112.46 o -10 4 1 92.75 55.98 96.74 o -8 4 1 30.15 -18.44 95.26 o -6 4 1 822.64 1214.02 491.11 o -4 4 1 798.53 1192.65 330.67 o -2 4 1 623.02 1013.30 357.62 o 0 4 1 118.45 147.00 112.67 o 2 4 1 5.33 21.15 133.49 o 4 4 1 84.56 144.55 96.69 o 6 4 1 1.09 14.44 99.00 o 8 4 1 21.75 58.32 99.00 o 10 4 1 2.27 -26.34 112.42 o 12 4 1 45.64 -94.47 109.13 o 14 4 1 4.35 54.39 112.33 o 16 4 1 1.90 56.93 93.48 o 18 4 1 7.20 -64.65 97.29 o 20 4 1 241.28 143.35 253.78 o 22 4 1 108.23 199.68 134.10 o -13 5 1 179.56 91.09 119.08 o -11 5 1 68.00 71.42 117.96 o -9 5 1 45.03 -83.07 111.82 o -7 5 1 303.41 125.80 327.65 o -5 5 1 735.19 514.07 715.15 o -3 5 1 104.89 194.21 164.22 o -1 5 1 30.08 -150.58 108.91 o 1 5 1 172.81 27.88 110.76 o 3 5 1 15.36 -105.30 221.18 o 5 5 1 19.95 110.11 121.95 o 7 5 1 5.32 -12.34 223.09 o 9 5 1 86.50 234.60 161.29 o 11 5 1 12.89 -23.47 156.46 o 13 5 1 0.37 -26.47 196.23 o -34 0 2 120.60 173.49 136.36 o -32 0 2 26.94 58.64 126.17 o -30 0 2 38.74 109.43 91.54 o -28 0 2 245.54 411.48 163.01 o -26 0 2 184.53 203.10 149.87 o -24 0 2 124.71 137.60 80.38 o -22 0 2 75.45 -1.37 94.70 o -20 0 2 79.04 157.41 72.38 o -18 0 2 5587.75 5342.83 114.32 o -16 0 2 31.73 0.06 53.53 o -14 0 2 2008.15 1880.88 144.52 o -12 0 2 781.40 793.20 135.90 o -10 0 2 158.44 162.26 44.56 o -8 0 2 7688.12 6749.11 803.41 o -6 0 2 5976.36 6143.53 763.00 o -4 0 2 753.34 518.49 53.89 o -2 0 2 1980.25 1809.86 204.53 o 0 0 2 592.27 564.53 55.11 o 2 0 2 21942.83 20173.11 1960.77 o 4 0 2 29603.92 26688.08 3099.76 o 6 0 2 1963.91 1740.65 215.55 o 8 0 2 237.54 285.83 55.11 o 10 0 2 257.89 228.73 55.11 o 12 0 2 30259.98 32023.79 2565.78 o 14 0 2 7598.29 7552.74 574.69 o 16 0 2 186.96 106.01 65.24 o 18 0 2 571.47 541.58 107.77 o 20 0 2 493.71 443.23 123.70 o 22 0 2 2.61 33.98 86.07 o 24 0 2 11.89 50.64 84.72 o 26 0 2 8.73 -119.47 105.84 o 28 0 2 50.22 135.76 94.00 o 30 0 2 4.62 -9.73 84.28 o 32 0 2 10.84 -41.34 116.88 o -33 1 2 15.45 71.49 133.40 o -31 1 2 440.85 209.07 222.72 o -29 1 2 477.96 256.46 291.54 o -27 1 2 32.81 -85.79 99.69 o -25 1 2 6.67 58.83 97.00 o -23 1 2 363.18 436.74 87.17 o -21 1 2 260.87 345.96 82.40 o -19 1 2 331.55 162.50 89.40 o -17 1 2 235.92 69.49 111.45 o -15 1 2 410.36 697.05 95.53 o -13 1 2 21.24 78.22 68.58 o -11 1 2 306.59 466.05 72.08 o -9 1 2 13112.70 13437.92 1010.91 o -7 1 2 27345.51 28112.38 2223.24 o -5 1 2 9186.68 8533.80 698.09 o -3 1 2 47122.57 45425.04 1904.43 o -1 1 2 149.94 162.16 61.24 o 1 1 2 4676.65 3547.27 721.50 o 3 1 2 2223.94 1749.36 173.50 o 5 1 2 635.84 632.06 52.03 o 7 1 2 332.82 272.17 49.83 o 9 1 2 2341.17 2073.89 176.36 o 11 1 2 408.25 406.93 57.38 o 13 1 2 167.37 198.25 60.97 o 15 1 2 1638.99 1432.22 173.19 o 17 1 2 366.45 267.28 80.02 o 19 1 2 23.06 77.70 84.06 o 21 1 2 145.44 123.56 103.03 o 23 1 2 99.85 47.62 92.05 o 25 1 2 22.40 209.08 119.28 o 27 1 2 315.35 393.99 100.27 o 29 1 2 78.61 113.63 87.30 o 31 1 2 0.37 8.49 120.00 o -30 2 2 198.22 108.25 296.48 o -28 2 2 334.90 320.13 296.53 o -26 2 2 679.06 443.93 417.35 o -24 2 2 456.44 394.00 103.10 o -22 2 2 69.82 149.77 100.27 o -20 2 2 3757.13 3804.32 439.67 o -18 2 2 3070.78 3317.35 337.93 o -16 2 2 7.15 21.11 133.49 o -14 2 2 1084.04 853.06 341.61 o -12 2 2 45.26 112.25 85.73 o -10 2 2 1094.86 1165.01 120.76 o -8 2 2 405.65 308.01 59.62 o -6 2 2 246.60 137.42 66.88 o -4 2 2 43.95 59.29 101.65 o -2 2 2 683.01 396.67 122.47 o 0 2 2 12.56 -24.05 52.56 o 2 2 2 2025.97 2071.16 495.02 o 4 2 2 2058.98 2286.42 340.38 o 6 2 2 4.77 -28.67 58.88 o 8 2 2 5038.45 4436.52 394.36 o 10 2 2 906.33 854.06 186.16 o 12 2 2 2541.74 2947.90 163.08 o 14 2 2 302.84 156.01 82.33 o 16 2 2 0.22 -20.74 86.65 o 18 2 2 1.37 -136.42 90.95 o 20 2 2 71.16 98.64 90.95 o 22 2 2 33.61 -77.99 92.05 o 24 2 2 433.17 533.31 312.29 o 26 2 2 61.34 14.21 90.81 o 28 2 2 8.49 24.98 106.11 o 30 2 2 1.28 -120.24 122.89 o -27 3 2 5.42 212.30 168.04 o -25 3 2 5.99 28.87 107.19 o -23 3 2 25.34 29.72 93.23 o -21 3 2 48.08 208.53 102.22 o -19 3 2 155.64 327.94 123.33 o -17 3 2 224.66 308.01 86.58 o -15 3 2 1195.88 1203.53 175.13 o -13 3 2 1315.28 1358.09 157.99 o -11 3 2 376.13 163.81 100.19 o -9 3 2 15.79 -49.13 79.89 o -7 3 2 236.68 217.04 102.89 o -5 3 2 31.78 13.17 76.82 o -3 3 2 896.05 853.11 262.58 o -1 3 2 439.54 505.96 111.47 o 1 3 2 90.92 103.96 75.03 o 3 3 2 352.40 361.73 76.25 o 5 3 2 39.00 58.17 79.74 o 7 3 2 49.52 209.21 83.57 o 9 3 2 14.77 -38.26 85.70 o 11 3 2 898.23 1020.27 132.27 o 13 3 2 1151.83 1017.12 101.60 o 15 3 2 18.65 78.13 92.37 o 17 3 2 547.75 305.96 337.87 o 19 3 2 312.48 -90.41 245.31 o 21 3 2 106.07 156.54 111.10 o 23 3 2 0.00 -34.80 92.82 o 25 3 2 37.96 -24.62 97.80 o 27 3 2 5.87 51.74 122.89 o -22 4 2 16.96 45.59 102.78 o -20 4 2 63.98 111.78 168.34 o -18 4 2 15.17 -5.79 107.36 o -16 4 2 70.40 268.15 126.79 o -14 4 2 350.55 39.41 320.70 o -12 4 2 86.06 165.34 174.97 o -10 4 2 22.88 33.36 170.24 o -8 4 2 36.13 9.59 94.23 o -6 4 2 555.08 801.93 307.40 o -4 4 2 140.82 218.45 107.77 o -2 4 2 206.83 266.06 155.19 o 0 4 2 130.98 190.25 99.00 o 2 4 2 38.71 127.67 97.98 o 4 4 2 168.44 3.33 101.00 o 6 4 2 2302.43 3075.52 977.32 o 8 4 2 3238.96 4473.07 1492.93 o 10 4 2 1922.83 2423.84 878.12 o 12 4 2 0.02 33.36 109.41 o 14 4 2 357.07 321.41 321.75 o 16 4 2 110.81 85.93 97.29 o 18 4 2 11.88 12.87 139.03 o 20 4 2 0.01 -153.33 102.22 o 22 4 2 27.73 -107.22 130.37 o -13 5 2 123.32 12.62 182.97 o -11 5 2 117.66 10.59 114.11 o -9 5 2 0.05 102.04 115.95 o -7 5 2 16.72 111.74 195.66 o -5 5 2 32.96 -34.00 113.98 o -3 5 2 113.99 -26.75 112.07 o -1 5 2 125.78 104.97 178.74 o 1 5 2 111.98 42.08 108.91 o 3 5 2 4.27 -124.55 111.82 o 5 5 2 127.90 259.18 112.00 o 7 5 2 16.51 -24.39 109.80 o 9 5 2 0.05 -40.50 112.00 o 11 5 2 0.56 -15.58 114.75 o 13 5 2 1.06 123.02 114.59 o -33 1 3 58.33 70.00 138.09 o -31 1 3 13.11 137.91 92.78 o -29 1 3 48.67 99.98 144.43 o -27 1 3 134.21 196.21 186.24 o -25 1 3 6.78 14.92 99.51 o -23 1 3 9.34 -19.80 126.15 o -21 1 3 88.66 26.69 101.29 o -19 1 3 178.21 213.78 75.26 o -17 1 3 890.27 832.94 145.74 o -15 1 3 1576.50 1515.33 102.88 o -13 1 3 2617.37 2615.46 67.66 o -11 1 3 22.33 -16.11 45.67 o -9 1 3 24113.14 25531.33 1897.01 o -7 1 3 84395.62 88008.44 7055.59 o -5 1 3 119251.72 119059.06 9002.88 o -3 1 3 484.49 287.39 50.21 o -1 1 3 1347.96 1508.19 284.74 o 1 1 3 22269.93 21926.37 1611.73 o 3 1 3 25483.06 25027.48 1359.43 o 5 1 3 8233.09 7566.62 304.33 o 7 1 3 5777.36 5739.03 356.07 o 9 1 3 6481.21 7064.13 502.22 o 11 1 3 1164.91 961.78 84.87 o 13 1 3 811.53 876.94 118.80 o 15 1 3 4084.96 4843.75 253.16 o 17 1 3 774.82 583.93 84.46 o 19 1 3 100.19 -82.86 103.45 o 21 1 3 137.01 140.41 91.29 o 23 1 3 0.13 176.50 87.09 o 25 1 3 206.27 157.26 94.14 o 27 1 3 36.14 68.36 159.88 o 29 1 3 53.90 -15.69 91.70 o 31 1 3 145.37 343.65 120.00 o -32 2 3 31.33 173.94 138.09 o -30 2 3 116.27 -63.21 102.43 o -28 2 3 286.48 -38.15 176.99 o -26 2 3 2.78 -5.59 147.31 o -24 2 3 434.45 289.80 155.69 o -22 2 3 2034.22 1687.34 572.27 o -20 2 3 829.57 799.40 171.46 o -18 2 3 584.94 425.67 116.35 o -16 2 3 376.03 153.78 105.02 o -14 2 3 2154.23 2387.45 566.73 o -12 2 3 3655.43 3986.49 459.27 o -10 2 3 67.07 98.74 71.03 o -8 2 3 5768.14 6325.30 459.27 o -6 2 3 6098.86 6472.10 403.51 o -4 2 3 3097.73 3358.89 521.73 o -2 2 3 818.01 842.79 99.20 o 0 2 3 824.93 967.82 205.75 o 2 2 3 32.39 7.64 56.07 o 4 2 3 240.23 325.59 64.91 o 6 2 3 82.19 90.98 61.23 o 8 2 3 1860.53 1891.70 219.36 o 10 2 3 66.93 136.05 69.85 o 12 2 3 200.28 214.31 78.98 o 14 2 3 2118.54 1998.47 436.00 o 16 2 3 506.24 505.30 129.95 o 18 2 3 91.14 189.07 92.02 o 20 2 3 217.18 67.88 96.03 o 22 2 3 77.83 2.82 92.05 o 24 2 3 53.56 -111.46 183.72 o 26 2 3 1.20 88.44 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