#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:48:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180804 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013546.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_2013546_Fobs loop_ _publ_author_name 'Fridman, Natalya' 'Kapon, Moshe' 'Kaftory, Menahem' _publ_section_title ; Derivatives of 2,4-dimethoxy-1,3,5-triazine ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o687 _journal_page_last o689 _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 111.560 _cell_angle_gamma 90.000 _cell_length_a 32.6100 _cell_length_b 13.7570 _cell_length_c 15.9040 _exptl_crystal_F_000 2816.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file av1155IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' cyanurylbenzophenone der. monoclinic C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.89 _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 0 934.59 580.42 42.06 o 4 0 0 6105.10 4911.34 117.31 o 6 0 0 10257.95 8604.87 210.78 o 12 0 0 3106.80 3065.54 58.82 o 14 0 0 3263.38 3369.72 67.17 o 16 0 0 893.40 793.42 24.35 o 18 0 0 106857.82 131855.19 3536.39 o 20 0 0 1035.59 1283.18 48.22 o 22 0 0 2373.95 2469.12 62.25 o 24 0 0 3412.65 3587.44 86.74 o 26 0 0 1786.97 1731.70 52.19 o 28 0 0 988.35 949.08 35.68 o 30 0 0 169.01 168.74 101.15 o 32 0 0 278.46 362.98 99.08 o 34 0 0 27.45 127.75 120.81 o 36 0 0 577.97 436.25 122.49 o 1 1 0 20676.04 22673.50 5086.03 o 3 1 0 2486.46 2400.53 59.60 o 5 1 0 3653.74 2925.47 35.22 o 7 1 0 78043.46 90012.01 2044.37 o 11 1 0 4368.61 3931.83 71.48 o 13 1 0 684.21 667.45 14.85 o 15 1 0 2879.52 2822.98 45.20 o 17 1 0 38683.72 41411.37 657.99 o 19 1 0 5994.84 6109.22 104.19 o 21 1 0 659.61 721.28 20.15 o 23 1 0 22.58 17.37 14.73 o 25 1 0 1148.12 1204.36 27.11 o 27 1 0 3740.40 3809.89 75.80 o 29 1 0 8.12 26.90 12.84 o 31 1 0 467.42 588.35 85.14 o 33 1 0 4.04 0.00 71.47 o 35 1 0 91.74 67.45 77.64 o 2 2 0 1188.47 1040.72 23.45 o 4 2 0 2139.54 2030.31 28.19 o 6 2 0 20397.67 19399.73 278.39 o 8 2 0 43564.09 45971.19 772.72 o 10 2 0 10066.84 9184.99 127.92 o 12 2 0 19.45 4.08 13.27 o 14 2 0 1123.44 1098.43 28.77 o 16 2 0 903.41 864.40 20.89 o 18 2 0 9252.73 9154.74 154.13 o 20 2 0 28.48 0.00 15.55 o 22 2 0 75.83 90.26 18.08 o 24 2 0 161.23 181.85 18.77 o 26 2 0 2079.05 2018.31 46.73 o 28 2 0 434.14 421.74 18.34 o 30 2 0 10.68 10.41 22.99 o 32 2 0 24.51 24.65 78.93 o 34 2 0 241.78 265.47 81.21 o 1 3 0 5.63 28.00 11.46 o 3 3 0 20219.70 19669.48 330.85 o 5 3 0 117.82 118.96 9.49 o 7 3 0 20677.69 20551.15 368.03 o 9 3 0 8657.46 8566.16 110.41 o 11 3 0 12621.03 12495.49 162.82 o 13 3 0 3746.66 3604.18 51.22 o 15 3 0 19.02 21.87 13.09 o 17 3 0 492.25 512.04 21.40 o 19 3 0 228.68 266.43 17.26 o 21 3 0 260.27 298.67 17.91 o 23 3 0 209.65 196.99 24.64 o 25 3 0 170.90 196.02 27.55 o 27 3 0 398.32 428.82 23.62 o 29 3 0 115.80 142.33 20.10 o 31 3 0 31.94 26.41 16.24 o 33 3 0 3.77 0.00 91.96 o 35 3 0 242.93 186.05 86.87 o 0 4 0 42.25 135.60 31.26 o 2 4 0 8403.45 8075.89 196.41 o 4 4 0 921.83 857.91 21.24 o 6 4 0 1590.39 1305.87 31.40 o 8 4 0 4594.69 4303.55 58.34 o 10 4 0 1040.78 1024.86 38.52 o 12 4 0 4360.52 4228.97 69.17 o 14 4 0 505.34 486.61 17.75 o 16 4 0 3310.86 3507.93 58.46 o 18 4 0 1487.97 1592.42 70.88 o 20 4 0 1909.26 2163.73 48.08 o 22 4 0 138.38 128.71 22.62 o 24 4 0 3.99 0.00 24.38 o 26 4 0 8.55 0.00 22.51 o 28 4 0 60.25 48.94 22.39 o 30 4 0 200.61 240.42 85.53 o 32 4 0 3.00 6.32 20.81 o 34 4 0 3.96 0.00 81.74 o 1 5 0 2463.24 1960.63 49.86 o 3 5 0 312.98 249.58 18.53 o 5 5 0 1999.07 2144.79 69.46 o 7 5 0 4252.06 3964.21 76.15 o 9 5 0 1.40 13.39 16.32 o 11 5 0 8657.75 9266.49 168.55 o 13 5 0 2736.50 2900.67 45.85 o 15 5 0 0.56 2.31 19.66 o 17 5 0 1213.56 1298.45 52.41 o 19 5 0 845.44 878.28 27.23 o 21 5 0 1460.42 1512.49 34.65 o 23 5 0 9.27 2.46 24.39 o 25 5 0 274.26 266.22 22.05 o 27 5 0 5.31 10.24 23.17 o 29 5 0 57.45 42.07 28.39 o 31 5 0 32.01 24.67 29.57 o 33 5 0 9.77 0.00 29.97 o 0 6 0 8136.73 9221.08 410.68 o 2 6 0 22796.24 23353.52 378.21 o 4 6 0 715.46 742.54 19.80 o 6 6 0 12453.04 12946.09 211.50 o 8 6 0 26.38 41.11 35.76 o 10 6 0 744.61 760.69 21.09 o 12 6 0 1398.75 1365.20 35.73 o 14 6 0 22.06 0.00 21.87 o 16 6 0 2030.36 2219.58 44.66 o 18 6 0 290.06 350.38 50.59 o 20 6 0 380.03 422.23 26.67 o 22 6 0 728.73 794.97 29.08 o 24 6 0 847.63 861.10 32.83 o 26 6 0 44.33 25.39 27.08 o 28 6 0 24.84 17.10 28.76 o 30 6 0 46.72 55.05 36.29 o 32 6 0 4.89 0.00 44.25 o 1 7 0 303.64 337.26 19.92 o 3 7 0 21747.22 23948.95 405.28 o 5 7 0 3910.29 4119.56 71.42 o 7 7 0 7416.13 7423.43 120.96 o 9 7 0 2039.48 2281.76 59.82 o 11 7 0 3858.67 4302.63 74.63 o 13 7 0 89.73 86.24 23.83 o 15 7 0 6600.80 6683.42 125.71 o 17 7 0 280.15 311.17 28.78 o 19 7 0 0.84 0.00 35.98 o 21 7 0 242.93 205.10 30.79 o 23 7 0 219.53 252.42 35.61 o 25 7 0 5.20 5.69 32.70 o 27 7 0 2.47 0.00 41.28 o 29 7 0 31.55 6.43 49.19 o 31 7 0 27.59 16.78 31.81 o 0 8 0 732.31 909.05 44.44 o 2 8 0 4219.26 4465.93 96.24 o 4 8 0 493.48 502.82 29.42 o 6 8 0 2583.28 2629.86 59.43 o 8 8 0 5.11 0.00 27.64 o 10 8 0 97.16 104.99 25.57 o 12 8 0 3283.21 3304.40 62.33 o 14 8 0 43.31 31.24 29.46 o 16 8 0 425.74 410.93 43.19 o 18 8 0 134.32 136.03 35.00 o 20 8 0 1569.63 1613.72 43.58 o 22 8 0 32.17 42.88 43.19 o 24 8 0 202.27 176.35 34.90 o 26 8 0 329.28 272.96 44.94 o 28 8 0 45.10 38.01 54.39 o 30 8 0 12.73 30.79 41.92 o 1 9 0 198.87 241.38 16.21 o 3 9 0 87.34 77.91 23.33 o 5 9 0 589.24 567.19 31.64 o 7 9 0 1126.55 1094.19 38.28 o 9 9 0 23.46 28.00 27.77 o 11 9 0 22.90 2.31 29.46 o 13 9 0 940.64 996.84 40.65 o 15 9 0 111.37 104.36 34.83 o 17 9 0 107.08 88.73 45.99 o 19 9 0 35.06 32.55 34.28 o 21 9 0 600.39 619.39 42.30 o 23 9 0 25.45 42.52 48.74 o 25 9 0 75.48 66.08 44.79 o 27 9 0 37.00 42.07 50.60 o 29 9 0 2.27 0.00 21.22 o 0 10 0 2060.58 1939.50 80.56 o 2 10 0 121.72 153.16 18.28 o 4 10 0 617.12 660.19 38.68 o 6 10 0 630.14 675.79 38.82 o 8 10 0 297.75 261.46 38.60 o 10 10 0 473.73 461.02 44.07 o 12 10 0 475.15 580.25 38.54 o 14 10 0 76.38 154.59 39.41 o 16 10 0 0.40 25.20 41.60 o 18 10 0 293.28 283.99 44.68 o 20 10 0 2.65 12.78 43.17 o 22 10 0 110.76 135.72 47.21 o 24 10 0 69.01 44.60 55.27 o 26 10 0 0.67 16.87 44.07 o 28 10 0 21.31 34.56 53.31 o 1 11 0 478.98 581.27 53.26 o 3 11 0 0.00 0.00 20.89 o 5 11 0 90.05 76.48 27.77 o 7 11 0 0.75 20.08 31.13 o 9 11 0 7.17 12.40 39.19 o 11 11 0 678.04 733.95 44.15 o 13 11 0 595.48 670.81 47.48 o 15 11 0 1092.02 1079.27 79.48 o 17 11 0 167.76 156.60 42.48 o 19 11 0 12.71 8.06 45.75 o 21 11 0 152.16 155.00 56.55 o 23 11 0 75.93 55.55 44.72 o 25 11 0 0.81 0.00 50.19 o 0 12 0 33.91 53.46 104.14 o 2 12 0 3.67 0.00 55.31 o 4 12 0 203.13 194.68 57.64 o 6 12 0 6.60 2.82 29.54 o 8 12 0 86.65 86.62 39.29 o 10 12 0 0.34 7.04 44.93 o 12 12 0 283.86 293.35 37.49 o 14 12 0 1008.44 944.37 47.02 o 16 12 0 322.48 308.19 42.24 o 18 12 0 225.18 145.37 45.49 o 20 12 0 244.37 238.30 57.31 o 22 12 0 269.96 175.97 55.44 o 24 12 0 200.89 145.51 56.52 o 1 13 0 27.40 41.66 62.72 o 3 13 0 959.83 890.63 77.62 o 5 13 0 1795.52 1683.55 75.14 o 7 13 0 232.32 228.84 35.21 o 9 13 0 1088.49 1041.95 55.93 o 11 13 0 141.54 137.32 45.84 o 13 13 0 136.71 90.28 40.21 o 15 13 0 160.97 103.61 49.76 o 17 13 0 0.70 0.00 22.25 o 19 13 0 113.01 78.46 57.66 o 21 13 0 16.75 16.33 67.41 o 0 14 0 2430.64 2339.26 139.71 o 2 14 0 10.26 28.00 74.29 o 4 14 0 3.43 0.00 69.66 o 6 14 0 11.55 0.00 83.54 o 8 14 0 330.12 285.22 86.12 o 10 14 0 168.26 109.35 47.68 o 12 14 0 173.02 141.97 51.45 o 14 14 0 3.92 4.90 47.74 o 16 14 0 28.79 0.00 67.22 o 18 14 0 124.77 109.07 76.08 o 1 15 0 64.01 55.55 97.67 o 3 15 0 19.45 0.00 97.66 o 5 15 0 93.48 36.80 96.74 o 7 15 0 31.11 78.45 99.75 o 9 15 0 9.87 0.00 117.33 o 11 15 0 74.69 97.20 101.60 o 13 15 0 3.93 0.00 103.68 o 0 16 0 17.79 13.65 156.44 o 2 16 0 121.26 201.36 127.07 o 4 16 0 6.32 0.00 111.08 o 6 16 0 29.54 122.43 126.59 o -35 1 1 70.97 106.09 79.77 o -33 1 1 58.59 35.45 18.79 o -31 1 1 73.04 76.17 18.93 o -29 1 1 652.54 744.29 40.65 o -27 1 1 823.54 824.01 55.25 o -25 1 1 0.86 0.00 17.90 o -23 1 1 367.44 405.19 20.38 o -21 1 1 237.78 216.53 19.48 o -19 1 1 0.86 2.31 16.36 o -17 1 1 3889.80 3881.69 59.63 o -15 1 1 65.63 55.98 15.41 o -13 1 1 1126.70 1069.12 19.69 o -11 1 1 39551.82 40357.00 583.93 o -9 1 1 71334.98 80871.13 1757.42 o -7 1 1 5496.26 4529.46 55.67 o -5 1 1 4374.35 3802.46 50.55 o -3 1 1 14126.22 10729.76 214.60 o -1 1 1 3111.36 1948.27 50.39 o 1 1 1 5168.18 4583.29 100.71 o 3 1 1 377.72 347.06 7.66 o 5 1 1 55940.83 61064.98 1676.72 o 7 1 1 52393.97 55362.13 1642.03 o 9 1 1 11397.30 10323.16 231.98 o 11 1 1 3784.49 3266.96 48.71 o 13 1 1 5742.83 5472.36 90.74 o 15 1 1 962.52 990.27 17.13 o 17 1 1 3554.94 3530.55 74.43 o 19 1 1 679.65 708.51 17.40 o 21 1 1 124.33 148.65 17.48 o 23 1 1 122.28 131.55 18.24 o 25 1 1 2840.08 3142.04 125.68 o 27 1 1 412.68 491.15 62.83 o 29 1 1 404.20 375.90 67.34 o 31 1 1 20.47 10.13 67.73 o 33 1 1 54.22 42.70 73.81 o 35 1 1 10.71 18.70 89.46 o -36 2 1 187.00 182.44 85.33 o -34 2 1 487.94 413.11 21.28 o -32 2 1 9.00 0.62 25.46 o -30 2 1 127.91 133.85 23.87 o -28 2 1 1112.00 1211.68 35.56 o -26 2 1 4043.84 4188.08 89.79 o -24 2 1 19.15 43.16 20.92 o -22 2 1 13.66 34.48 18.77 o -20 2 1 281.99 246.80 18.16 o -18 2 1 21300.52 21222.94 303.16 o -16 2 1 1644.63 1676.26 27.45 o -14 2 1 59.05 14.00 14.89 o -12 2 1 3061.35 2911.63 40.59 o -10 2 1 20440.04 18732.11 235.15 o -8 2 1 860.86 676.84 11.40 o -6 2 1 3221.73 3211.52 42.19 o -4 2 1 27.33 32.62 9.14 o -2 2 1 37176.45 35681.71 1033.58 o 0 2 1 559.08 432.56 13.01 o 2 2 1 9225.81 8412.09 166.45 o 4 2 1 672.91 530.11 10.71 o 6 2 1 29119.64 28821.38 492.73 o 8 2 1 10310.43 9789.79 157.55 o 10 2 1 615.46 482.49 13.74 o 12 2 1 285.50 284.45 12.31 o 14 2 1 7495.26 6999.43 173.55 o 16 2 1 8097.53 8549.17 134.20 o 18 2 1 48.85 23.74 12.59 o 20 2 1 395.14 402.32 13.86 o 22 2 1 47.67 40.01 12.19 o 24 2 1 541.07 495.32 81.06 o 26 2 1 161.86 173.47 16.18 o 28 2 1 40.99 79.48 75.77 o 30 2 1 45.67 69.60 65.31 o 32 2 1 179.57 193.41 75.73 o 34 2 1 79.99 44.14 78.43 o -35 3 1 319.56 222.90 39.34 o -33 3 1 132.28 101.57 23.14 o -31 3 1 0.07 0.00 27.99 o -29 3 1 62.20 82.17 24.19 o -27 3 1 267.82 247.98 24.00 o -25 3 1 3.91 0.00 25.49 o -23 3 1 530.81 571.07 23.50 o -21 3 1 670.72 744.66 24.96 o -19 3 1 1.16 0.00 27.77 o -17 3 1 2162.63 2077.50 34.18 o -15 3 1 6645.53 6665.77 88.98 o -13 3 1 7941.38 7835.49 100.09 o -11 3 1 2878.84 2705.19 35.46 o -9 3 1 12962.43 12157.45 161.05 o -7 3 1 9350.36 7561.21 131.73 o -5 3 1 38458.88 37959.48 634.73 o -3 3 1 13094.46 12147.31 192.37 o -1 3 1 14820.67 13251.55 274.91 o 1 3 1 3905.14 2955.42 55.05 o 3 3 1 13995.04 13249.75 286.96 o 5 3 1 2236.89 2035.66 35.52 o 7 3 1 92.71 123.63 14.12 o 9 3 1 231.14 208.63 11.64 o 11 3 1 344.74 361.73 12.90 o 13 3 1 138.86 109.15 14.40 o 15 3 1 1308.77 1401.77 28.77 o 17 3 1 823.52 866.48 28.62 o 19 3 1 674.64 693.42 19.18 o 21 3 1 29.56 20.65 16.36 o 23 3 1 289.31 315.87 16.89 o 25 3 1 429.26 434.45 64.02 o 27 3 1 27.50 14.99 25.05 o 29 3 1 49.72 19.20 23.14 o 31 3 1 0.00 42.17 86.80 o 33 3 1 138.92 138.37 93.59 o -34 4 1 0.07 0.00 20.74 o -32 4 1 138.90 128.29 30.37 o -30 4 1 61.19 63.05 28.14 o -28 4 1 13.13 0.00 32.18 o -26 4 1 297.89 228.78 26.11 o -24 4 1 2.15 0.00 24.38 o -22 4 1 146.49 140.01 21.94 o -20 4 1 801.50 844.44 25.46 o -18 4 1 623.08 729.89 22.98 o -16 4 1 5587.14 5719.48 82.35 o -14 4 1 181.52 178.13 16.38 o -12 4 1 1017.62 1073.25 22.01 o -10 4 1 87.56 81.68 17.36 o -8 4 1 1403.08 1343.33 22.89 o -6 4 1 2049.33 1825.51 31.66 o -4 4 1 4589.54 4320.71 80.72 o -2 4 1 1190.20 1195.33 29.38 o 0 4 1 15874.28 14500.34 277.42 o 2 4 1 132.79 159.68 19.86 o 4 4 1 2253.40 2034.39 41.93 o 6 4 1 185.45 192.86 15.78 o 8 4 1 535.67 522.86 36.85 o 10 4 1 7668.58 7182.42 139.73 o 12 4 1 4426.50 4502.47 65.43 o 14 4 1 1064.15 1117.42 24.40 o 16 4 1 469.81 478.47 19.82 o 18 4 1 1408.54 1520.50 28.94 o 20 4 1 187.39 223.40 22.39 o 22 4 1 31.58 21.28 18.82 o 24 4 1 90.29 83.58 24.87 o 26 4 1 44.10 20.34 57.86 o 28 4 1 39.32 17.28 24.30 o 30 4 1 81.89 56.55 27.38 o 32 4 1 1.91 48.83 81.41 o 34 4 1 104.96 91.93 94.17 o -35 5 1 0.14 40.02 158.89 o -33 5 1 149.50 117.23 34.97 o -31 5 1 38.97 56.34 29.17 o -29 5 1 37.15 54.36 29.17 o -27 5 1 3.94 6.15 27.24 o -25 5 1 0.01 0.00 32.24 o -23 5 1 378.63 356.91 33.93 o -21 5 1 24.46 8.35 17.72 o -19 5 1 352.02 411.44 23.28 o -17 5 1 166.59 178.05 22.44 o -15 5 1 1056.11 1112.95 27.48 o -13 5 1 113.79 155.13 28.70 o -11 5 1 876.30 959.53 45.56 o -9 5 1 1229.67 1299.29 46.54 o -7 5 1 14289.34 14396.84 273.95 o -5 5 1 279.14 274.81 21.77 o -3 5 1 4184.32 4448.28 77.16 o -1 5 1 15072.47 14161.10 282.60 o 1 5 1 4563.46 4758.82 100.07 o 3 5 1 516.17 449.48 29.62 o 5 5 1 1853.44 1652.60 43.02 o 7 5 1 271.30 232.35 15.99 o 9 5 1 399.77 379.74 17.01 o 11 5 1 12523.61 12690.85 182.29 o 13 5 1 644.06 669.79 24.43 o 15 5 1 242.05 247.90 22.18 o 17 5 1 3485.57 3516.00 61.84 o 19 5 1 301.56 309.73 24.19 o 21 5 1 81.10 114.53 22.94 o 23 5 1 1.18 0.00 26.69 o 25 5 1 429.38 365.08 41.45 o 27 5 1 83.13 102.17 29.36 o 29 5 1 37.51 17.56 24.30 o 31 5 1 97.10 74.37 67.23 o 33 5 1 19.26 28.80 85.75 o -34 6 1 4.45 7.88 64.53 o -32 6 1 22.47 18.03 36.43 o -30 6 1 107.93 100.25 29.22 o -28 6 1 81.30 38.53 33.85 o -26 6 1 6.81 11.89 20.48 o -24 6 1 23.79 28.92 30.23 o -22 6 1 103.12 100.31 33.65 o -20 6 1 293.02 322.19 27.96 o -18 6 1 340.48 344.44 27.35 o -16 6 1 46.25 21.33 26.21 o -14 6 1 35.38 54.46 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