#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212760.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_2212760_Fobs loop_ _publ_author_name 'Galicia-L\'opez, Oscar' 'Morales-Morales, David' 'Hern\'andez-Ortega, Sim\'on' _publ_section_title ; 2,4,6-Tris(pyridin-2-ylsulfanyl)-1,3,5-triazine ; _journal_coeditor_code AV3075 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1635 _journal_page_last o1637 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2018 _cell_length_b 16.7019 _cell_length_c 22.1016 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file av3075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 216MMD05 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 146.95 143.14 25.17 o 4 0 0 998.94 994.05 57.31 o 6 0 0 4486.31 4353.67 135.14 o 8 0 0 206.09 200.58 59.08 o 10 0 0 31.11 98.58 60.76 o 12 0 0 50.86 60.54 90.87 o 1 1 0 204.17 198.96 10.70 o 2 1 0 7650.46 7840.56 73.56 o 3 1 0 4630.14 4708.89 69.69 o 4 1 0 334.45 303.04 27.03 o 5 1 0 1184.39 1170.42 48.31 o 6 1 0 31.11 82.95 28.38 o 7 1 0 440.60 411.61 46.49 o 8 1 0 994.12 997.80 65.11 o 9 1 0 59.90 65.23 36.55 o 10 1 0 58.66 123.57 44.26 o 11 1 0 1.31 90.35 65.40 o 12 1 0 1.18 51.73 67.40 o 1 2 0 31437.47 31223.44 1152.17 o 2 2 0 3875.51 3829.03 53.71 o 3 2 0 476.19 464.72 27.82 o 4 2 0 2190.43 2179.50 56.54 o 5 2 0 667.66 670.45 38.75 o 6 2 0 197.71 191.04 34.08 o 7 2 0 712.82 701.62 48.82 o 8 2 0 296.08 417.17 51.44 o 9 2 0 374.01 388.56 50.97 o 10 2 0 97.80 145.50 61.30 o 11 2 0 24.58 49.44 61.63 o 12 2 0 0.63 23.33 77.76 o 1 3 0 2451.71 2521.65 40.19 o 2 3 0 14238.89 14453.12 107.76 o 3 3 0 3472.87 3400.78 61.62 o 4 3 0 1310.06 1269.80 45.48 o 5 3 0 2636.11 2660.92 70.11 o 6 3 0 1943.80 1878.51 66.19 o 7 3 0 1.98 21.91 28.23 o 8 3 0 6.90 29.64 31.30 o 9 3 0 81.21 111.67 42.95 o 10 3 0 15.47 81.92 49.22 o 11 3 0 52.71 37.71 55.27 o 0 4 0 23572.06 23753.54 339.47 o 1 4 0 1.86 2.08 17.52 o 2 4 0 380.23 390.26 26.38 o 3 4 0 5784.65 5735.45 91.57 o 4 4 0 1734.81 1681.31 51.86 o 5 4 0 867.95 858.70 43.94 o 6 4 0 70.77 51.84 26.03 o 7 4 0 631.18 592.06 47.18 o 8 4 0 555.54 570.02 53.34 o 9 4 0 148.41 195.02 48.90 o 10 4 0 7.22 45.28 55.59 o 11 4 0 19.16 43.77 60.03 o 1 5 0 4486.93 4426.15 66.48 o 2 5 0 52.89 57.86 19.12 o 3 5 0 4501.49 4499.11 72.78 o 4 5 0 1076.20 1053.56 46.78 o 5 5 0 2330.32 2161.58 65.12 o 6 5 0 643.62 634.53 44.37 o 7 5 0 428.84 482.60 49.04 o 8 5 0 38.56 48.86 37.10 o 9 5 0 34.42 44.78 48.22 o 10 5 0 63.13 96.56 65.93 o 11 5 0 13.04 41.68 56.29 o 0 6 0 4167.03 4129.55 101.51 o 1 6 0 110.73 147.13 24.98 o 2 6 0 9801.63 9951.34 174.53 o 3 6 0 247.99 256.16 28.10 o 4 6 0 393.41 441.29 36.74 o 5 6 0 612.55 611.94 41.54 o 6 6 0 57.04 41.54 28.93 o 7 6 0 24.82 15.30 31.48 o 8 6 0 1305.16 1265.60 79.69 o 9 6 0 16.57 19.85 47.52 o 10 6 0 3.10 51.12 53.83 o 11 6 0 15.59 -10.42 64.79 o 1 7 0 449.43 441.38 31.33 o 2 7 0 673.11 637.63 35.24 o 3 7 0 632.79 607.04 33.85 o 4 7 0 1878.47 1773.23 55.04 o 5 7 0 102.24 82.13 30.28 o 6 7 0 47.51 51.49 30.18 o 7 7 0 38.21 10.44 37.05 o 8 7 0 2193.26 1999.36 96.71 o 9 7 0 31.84 92.17 58.51 o 10 7 0 58.01 55.01 60.47 o 11 7 0 178.63 122.85 70.63 o 0 8 0 5368.52 5406.12 133.45 o 1 8 0 4553.98 4711.87 87.68 o 2 8 0 1306.99 1333.02 48.69 o 3 8 0 5421.42 5410.18 86.44 o 4 8 0 561.23 597.41 50.40 o 5 8 0 1383.46 1419.95 56.34 o 6 8 0 115.64 149.51 44.65 o 7 8 0 600.57 610.90 70.16 o 8 8 0 18.52 68.53 52.18 o 9 8 0 122.41 159.14 63.96 o 10 8 0 280.15 492.44 94.23 o 11 8 0 4.75 93.64 64.15 o 1 9 0 1945.43 1857.00 62.23 o 2 9 0 397.89 459.61 37.53 o 3 9 0 706.57 691.77 37.39 o 4 9 0 891.56 834.33 60.89 o 5 9 0 1421.42 1270.84 73.83 o 6 9 0 225.14 246.73 52.43 o 7 9 0 117.46 622.53 304.37 o 8 9 0 7.12 39.06 47.38 o 9 9 0 7.33 2.39 53.06 o 10 9 0 0.11 2.02 56.48 o 0 10 0 831.30 890.28 70.37 o 1 10 0 320.84 387.84 42.89 o 2 10 0 44.08 59.09 27.80 o 3 10 0 328.19 335.49 34.52 o 4 10 0 1239.35 1188.53 71.82 o 5 10 0 1045.00 1008.44 71.38 o 6 10 0 1243.85 1178.14 79.44 o 7 10 0 31.66 37.28 42.41 o 8 10 0 431.38 479.09 88.21 o 9 10 0 14.87 56.96 61.59 o 10 10 0 20.27 57.45 68.28 o 1 11 0 0.24 4.88 28.48 o 2 11 0 2928.41 2819.79 81.29 o 3 11 0 378.53 392.40 59.66 o 4 11 0 2346.91 2234.03 96.50 o 5 11 0 1532.23 1442.01 83.95 o 6 11 0 174.50 215.72 54.91 o 7 11 0 154.16 219.61 59.60 o 8 11 0 552.89 660.43 86.75 o 9 11 0 2.33 11.50 59.34 o 10 11 0 26.83 64.67 74.55 o 0 12 0 2957.20 2846.70 126.41 o 1 12 0 24.67 32.26 32.33 o 2 12 0 302.52 295.64 44.61 o 3 12 0 44.03 66.60 44.68 o 4 12 0 413.31 538.24 69.90 o 5 12 0 7.26 0.00 40.21 o 6 12 0 256.48 236.93 60.29 o 7 12 0 10.99 65.31 52.47 o 8 12 0 32.33 22.61 57.84 o 9 12 0 41.57 55.95 63.79 o 1 13 0 112.52 93.17 40.16 o 2 13 0 121.34 145.51 51.16 o 3 13 0 783.57 698.61 68.11 o 4 13 0 1747.52 1676.87 93.05 o 5 13 0 960.21 908.50 77.66 o 6 13 0 59.94 50.31 45.70 o 7 13 0 26.50 62.87 52.92 o 8 13 0 172.83 258.48 78.49 o 9 13 0 12.36 101.06 78.58 o 0 14 0 1535.15 1460.31 107.38 o 1 14 0 45.81 72.17 49.60 o 2 14 0 8.23 -10.50 41.49 o 3 14 0 4.43 9.12 40.49 o 4 14 0 4.12 -1.79 40.16 o 5 14 0 879.10 893.51 80.24 o 6 14 0 21.43 94.42 56.05 o 7 14 0 1.42 82.88 60.83 o 8 14 0 0.72 31.21 75.10 o 1 15 0 144.12 108.42 51.97 o 2 15 0 6.41 60.73 55.67 o 3 15 0 16.39 8.60 44.63 o 4 15 0 1298.75 1246.44 91.48 o 5 15 0 47.18 74.90 52.82 o 6 15 0 140.73 148.17 64.65 o 7 15 0 1.81 22.59 70.35 o 0 16 0 107.44 46.82 90.20 o 1 16 0 7.55 6.80 48.98 o 2 16 0 762.06 827.53 83.76 o 3 16 0 190.42 258.27 68.55 o 4 16 0 347.75 341.79 74.83 o 5 16 0 14.18 23.26 54.32 o 6 16 0 24.44 17.68 72.10 o 7 16 0 70.51 63.83 79.24 o 1 17 0 5.77 -30.89 56.88 o 2 17 0 28.17 25.51 50.75 o 3 17 0 7.17 12.79 54.10 o 4 17 0 161.76 250.20 73.66 o 5 17 0 11.96 25.62 56.47 o 6 17 0 48.15 31.20 79.08 o 0 18 0 277.97 309.98 120.13 o 1 18 0 109.37 185.37 76.73 o 2 18 0 1.04 -27.55 59.97 o 3 18 0 150.18 157.17 65.75 o 4 18 0 1.69 4.46 57.89 o 5 18 0 0.01 135.43 80.75 o 1 19 0 589.34 729.75 115.60 o 2 19 0 4.68 29.78 70.40 o 3 19 0 61.57 56.65 70.62 o 1 0 1 5994.42 5622.01 337.36 o 2 0 1 1228.63 1281.57 31.80 o 3 0 1 2787.08 2753.65 58.96 o 4 0 1 3740.50 3704.13 77.67 o 5 0 1 4706.22 4947.18 92.02 o 6 0 1 14.09 14.70 22.69 o 7 0 1 2315.77 2273.32 78.36 o 8 0 1 0.62 -2.09 28.19 o 9 0 1 572.81 590.45 54.70 o 10 0 1 36.89 66.50 47.66 o 11 0 1 104.52 100.93 66.85 o 12 0 1 113.46 187.41 79.36 o -12 1 1 9.76 58.94 71.43 o -11 1 1 6.31 20.07 59.70 o -10 1 1 1.65 34.90 39.02 o -9 1 1 86.17 87.38 38.79 o -8 1 1 426.74 427.31 51.03 o -7 1 1 956.77 842.45 52.26 o -6 1 1 273.53 300.23 42.43 o -5 1 1 2650.12 2630.53 75.60 o -4 1 1 182.49 196.03 29.74 o -3 1 1 2922.55 2891.72 62.04 o -2 1 1 788.23 784.12 30.60 o -1 1 1 10652.15 11119.28 99.52 o 1 1 1 10585.07 10839.36 134.55 o 2 1 1 831.37 814.99 24.84 o 3 1 1 2983.69 2941.70 51.11 o 4 1 1 191.57 223.08 25.90 o 5 1 1 2698.09 2652.99 63.51 o 6 1 1 281.98 301.45 37.18 o 7 1 1 979.23 874.66 51.85 o 8 1 1 430.02 461.79 54.75 o 9 1 1 88.63 90.99 41.48 o 10 1 1 1.74 5.82 39.47 o 11 1 1 6.69 24.05 55.56 o 12 1 1 10.21 46.37 68.11 o -12 2 1 0.23 46.38 73.62 o -11 2 1 118.05 136.19 70.27 o -10 2 1 18.09 47.33 46.09 o -9 2 1 532.14 543.25 55.24 o -8 2 1 699.97 665.87 48.52 o -7 2 1 431.11 447.01 48.99 o -6 2 1 982.68 961.62 54.81 o -5 2 1 8886.02 8625.43 135.09 o -4 2 1 106.92 119.58 26.73 o -3 2 1 1914.49 1815.08 49.73 o -2 2 1 21987.15 22246.48 192.03 o -1 2 1 388.98 382.71 17.86 o 1 2 1 407.33 400.76 20.09 o 2 2 1 21998.74 22355.90 142.19 o 3 2 1 1922.39 1817.27 46.11 o 4 2 1 118.89 150.22 22.91 o 5 2 1 8818.80 8605.07 110.40 o 6 2 1 999.35 998.41 50.81 o 7 2 1 421.76 445.33 47.44 o 8 2 1 702.67 676.67 57.53 o 9 2 1 539.25 590.69 61.09 o 10 2 1 18.11 25.48 48.54 o 11 2 1 119.62 202.18 67.33 o 12 2 1 0.21 31.44 73.10 o -11 3 1 176.91 174.73 82.59 o -10 3 1 35.08 47.45 43.93 o -9 3 1 293.56 391.83 59.96 o -8 3 1 531.43 559.98 50.30 o -7 3 1 1.65 48.30 45.28 o -6 3 1 930.15 948.30 48.97 o -5 3 1 1029.02 1043.94 45.46 o -4 3 1 2350.39 2450.28 58.36 o -3 3 1 590.10 589.51 29.61 o -2 3 1 5537.87 5572.91 59.62 o -1 3 1 8979.65 9124.46 119.08 o 0 3 1 2371.78 2367.91 39.36 o 1 3 1 8999.72 9061.94 92.25 o 2 3 1 5617.66 5612.46 77.54 o 3 3 1 589.32 577.08 31.70 o 4 3 1 2327.99 2355.61 65.41 o 5 3 1 1032.67 986.88 47.56 o 6 3 1 927.36 894.16 50.49 o 7 3 1 1.80 8.51 28.04 o 8 3 1 542.21 600.50 61.25 o 9 3 1 303.67 439.23 68.03 o 10 3 1 32.82 43.79 53.77 o 11 3 1 174.33 248.07 76.50 o -11 4 1 15.85 32.29 59.70 o -10 4 1 24.33 111.46 52.56 o -9 4 1 172.97 195.83 47.73 o -8 4 1 37.49 32.72 34.60 o -7 4 1 321.06 376.22 45.45 o -6 4 1 43.82 42.09 26.17 o -5 4 1 526.00 496.40 35.42 o -4 4 1 1026.60 987.07 41.17 o -3 4 1 2907.56 2888.27 52.60 o -2 4 1 3672.98 3740.48 71.10 o -1 4 1 4050.60 4029.39 63.37 o 0 4 1 1927.39 1989.99 43.86 o 1 4 1 4072.26 4163.68 62.29 o 2 4 1 3669.31 3719.38 62.91 o 3 4 1 2904.19 2850.12 78.06 o 4 4 1 988.98 911.32 42.50 o 5 4 1 547.92 508.70 38.24 o 6 4 1 46.07 59.48 27.52 o 7 4 1 318.67 334.26 47.46 o 8 4 1 37.10 61.30 35.49 o 9 4 1 171.22 158.14 50.86 o 10 4 1 25.00 33.47 64.50 o 11 4 1 15.90 57.86 60.79 o -11 5 1 9.79 49.63 59.09 o -10 5 1 10.10 6.48 47.00 o -9 5 1 522.50 595.87 78.34 o -8 5 1 256.95 301.57 49.95 o -7 5 1 503.66 532.18 48.18 o -6 5 1 925.15 897.72 48.40 o -5 5 1 600.02 576.49 37.80 o -4 5 1 2160.97 2255.20 109.42 o -3 5 1 2307.72 2286.61 48.33 o -2 5 1 2446.67 2405.97 63.56 o -1 5 1 1833.03 1819.66 43.21 o 0 5 1 2585.46 2544.16 53.53 o 1 5 1 1806.51 1809.16 46.96 o 2 5 1 2393.63 2407.62 54.32 o 3 5 1 2215.50 2220.26 61.17 o 4 5 1 2201.09 2092.31 70.41 o 5 5 1 593.83 532.80 42.38 o 6 5 1 967.05 937.78 52.34 o 7 5 1 500.89 544.06 48.62 o 8 5 1 256.63 279.46 51.28 o 9 5 1 534.66 609.93 75.06 o 10 5 1 9.34 16.55 62.64 o 11 5 1 10.89 44.30 66.43 o -11 6 1 19.46 49.24 53.12 o -10 6 1 0.18 33.40 55.22 o -9 6 1 67.16 118.35 57.71 o -8 6 1 640.07 644.30 61.98 o -7 6 1 1512.87 1438.62 61.94 o -6 6 1 939.84 963.25 48.42 o -5 6 1 3795.84 3766.58 78.07 o -4 6 1 5682.83 5540.58 84.76 o -3 6 1 1483.40 1513.71 59.19 o -2 6 1 4036.43 3923.86 85.48 o -1 6 1 485.38 562.96 30.92 o 0 6 1 485.08 513.67 32.21 o 1 6 1 468.40 519.74 32.15 o 2 6 1 3992.13 3943.02 72.10 o 3 6 1 1498.03 1536.32 50.38 o 4 6 1 5694.14 5552.92 97.09 o 5 6 1 3820.71 3749.43 94.17 o 6 6 1 937.00 976.13 58.53 o 7 6 1 1515.13 1350.67 72.02 o 8 6 1 624.59 627.63 60.20 o 9 6 1 74.54 52.15 60.95 o 10 6 1 0.11 188.55 140.33 o 11 6 1 20.37 -14.33 84.47 o -11 7 1 89.56 121.31 60.83 o -10 7 1 6.07 5.08 49.42 o -9 7 1 57.40 71.87 48.54 o -8 7 1 346.38 444.62 68.45 o -7 7 1 1111.26 1021.99 69.59 o -6 7 1 447.93 440.56 44.47 o -5 7 1 1572.98 1520.69 55.48 o -4 7 1 673.47 662.93 48.56 o -3 7 1 5046.67 5107.63 108.21 o -2 7 1 3504.90 3691.99 66.26 o -1 7 1 2802.44 2852.99 63.23 o 0 7 1 840.85 792.30 38.89 o 1 7 1 2727.23 2751.53 65.13 o 2 7 1 3444.13 3646.02 73.74 o 3 7 1 5070.58 5274.45 89.65 o 4 7 1 685.68 626.06 40.25 o 5 7 1 1565.64 1587.72 62.83 o 6 7 1 449.01 423.22 52.81 o 7 7 1 1114.99 1046.04 80.20 o 8 7 1 348.05 457.95 75.05 o 9 7 1 56.24 96.50 65.12 o 10 7 1 4.92 56.55 83.72 o 11 7 1 87.88 129.97 107.14 o -11 8 1 3.75 19.61 53.26 o -10 8 1 39.34 46.36 53.01 o -9 8 1 16.07 57.12 56.33 o -8 8 1 110.51 152.23 56.35 o -7 8 1 1781.83 1800.92 90.97 o -6 8 1 629.21 545.87 59.89 o -5 8 1 271.45 243.51 46.36 o -4 8 1 232.05 308.36 46.43 o -3 8 1 1568.09 1439.05 65.80 o -2 8 1 2766.25 2848.72 79.75 o -1 8 1 1115.36 1107.27 46.43 o 0 8 1 3674.51 3608.89 78.23 o 1 8 1 1096.08 1072.87 47.66 o 2 8 1 2753.20 2791.69 70.35 o 3 8 1 1582.22 1511.99 53.67 o 4 8 1 231.77 276.34 36.24 o 5 8 1 270.35 252.40 38.67 o 6 8 1 616.16 610.83 62.88 o 7 8 1 1780.43 1687.41 90.17 o 8 8 1 114.72 124.02 48.45 o 9 8 1 16.57 31.18 52.69 o 10 8 1 37.80 44.85 65.50 o 11 8 1 3.94 92.85 80.46 o -10 9 1 244.80 325.05 83.62 o -9 9 1 11.83 47.98 51.52 o -8 9 1 21.61 33.17 44.14 o -7 9 1 505.97 485.26 66.59 o -6 9 1 548.97 526.47 64.02 o -5 9 1 43.68 56.80 38.79 o -4 9 1 269.71 265.91 47.79 o -3 9 1 473.26 446.19 50.32 o -2 9 1 289.79 345.47 34.38 o -1 9 1 23.78 24.83 23.99 o 0 9 1 14520.51 14373.64 160.85 o 1 9 1 23.97 46.39 26.59 o 2 9 1 280.54 286.68 36.34 o 3 9 1 491.66 486.71 39.36 o 4 9 1 267.04 260.84 37.84 o 5 9 1 47.21 47.12 38.72 o 6 9 1 546.58 558.11 68.69 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