#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200058.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_2200058_Fobs loop_ _publ_author_name 'Chen, Wei-Qiang' 'Weng, Lin-Hong' 'Jin, Gui-Yu' _publ_section_title ; 2-(2-Chlorophenylamino)-4-methylsulfanyl-1,3,5-triazine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o91 _journal_page_last o93 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.962 _cell_angle_gamma 90.000 _cell_length_a 7.4919 _cell_length_b 7.7970 _cell_length_c 19.8771 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file na6016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 000401b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.38 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6302.26 6607.02 47.17 o 2 0 0 9957.09 10036.54 71.79 o 3 0 0 0.44 0.53 0.43 o 4 0 0 112.85 112.12 2.26 o 5 0 0 170.20 161.94 2.94 o 6 0 0 13.89 18.17 1.49 o 7 0 0 395.20 426.33 5.73 o 8 0 0 91.98 105.33 3.18 o 1 1 0 1222.79 1179.71 29.54 o 2 1 0 13460.84 13341.09 123.06 o 3 1 0 3.55 5.63 2.26 o 4 1 0 173.15 171.62 1.92 o 5 1 0 110.32 105.94 1.70 o 6 1 0 163.78 171.13 2.37 o 7 1 0 36.20 33.70 1.31 o 8 1 0 0.00 -0.54 1.04 o 0 2 0 12259.56 11265.17 50.18 o 1 2 0 1564.16 1625.69 20.15 o 2 2 0 2765.21 2824.32 18.41 o 3 2 0 12.19 10.51 0.58 o 4 2 0 3135.61 3150.23 19.25 o 5 2 0 412.30 394.58 11.88 o 6 2 0 98.60 115.98 3.04 o 7 2 0 52.59 57.15 1.90 o 8 2 0 0.69 1.22 0.88 o 1 3 0 1242.41 1223.53 27.87 o 2 3 0 0.10 1.27 0.75 o 3 3 0 160.19 152.55 2.08 o 4 3 0 68.88 63.23 1.30 o 5 3 0 39.43 37.21 3.52 o 6 3 0 32.48 30.11 1.64 o 7 3 0 0.04 -0.75 0.95 o 8 3 0 6.01 3.64 1.26 o 0 4 0 1246.17 1188.62 39.87 o 1 4 0 488.07 475.52 13.21 o 2 4 0 220.84 229.21 2.60 o 3 4 0 208.75 182.55 2.46 o 4 4 0 705.20 708.70 5.71 o 5 4 0 64.41 66.86 2.42 o 6 4 0 128.57 143.37 3.66 o 7 4 0 10.37 6.82 1.44 o 8 4 0 28.84 27.11 2.04 o 1 5 0 1355.05 1357.71 12.37 o 2 5 0 309.53 299.80 4.29 o 3 5 0 4.49 4.10 1.40 o 4 5 0 93.97 105.35 2.23 o 5 5 0 151.85 136.29 4.77 o 6 5 0 10.80 10.49 1.48 o 7 5 0 0.97 1.16 1.19 o 0 6 0 1422.42 1340.90 9.40 o 1 6 0 79.19 78.96 1.63 o 2 6 0 495.32 479.82 4.00 o 3 6 0 103.15 100.97 1.94 o 4 6 0 18.82 18.65 1.12 o 5 6 0 104.50 101.77 4.26 o 6 6 0 16.37 15.36 1.42 o 1 7 0 66.58 68.66 2.65 o 2 7 0 192.80 194.00 6.34 o 3 7 0 71.54 76.09 1.87 o 4 7 0 108.56 111.82 2.76 o 5 7 0 19.04 22.18 1.59 o 0 8 0 12.15 14.26 2.26 o 1 8 0 10.21 8.03 1.38 o 2 8 0 15.59 18.96 1.90 o 3 8 0 1.35 -0.10 1.02 o 4 8 0 84.24 92.21 2.66 o 1 9 0 14.63 16.61 1.84 o 2 9 0 6.38 5.32 1.48 o -8 1 1 25.92 27.11 1.55 o -7 1 1 31.26 30.78 1.42 o -6 1 1 508.08 470.92 4.46 o -5 1 1 293.06 299.72 4.24 o -4 1 1 386.01 409.08 3.93 o -3 1 1 1555.02 1567.13 26.33 o -2 1 1 2475.55 2507.18 11.32 o -1 1 1 1485.20 1410.68 25.04 o 0 1 1 135.88 159.73 1.38 o 1 1 1 560.63 591.71 32.45 o 2 1 1 1452.72 1403.42 17.11 o 3 1 1 2081.94 2113.93 7.70 o 4 1 1 970.34 1104.86 5.33 o 5 1 1 0.72 0.59 0.47 o 6 1 1 102.91 91.94 1.79 o 7 1 1 4.42 5.23 0.88 o 8 1 1 80.88 84.75 2.37 o -8 2 1 69.21 71.29 2.48 o -7 2 1 0.18 1.13 1.40 o -6 2 1 45.26 47.11 1.69 o -5 2 1 26.53 19.07 1.04 o -4 2 1 3394.70 3339.26 11.70 o -3 2 1 6.76 14.88 0.85 o -2 2 1 315.07 297.36 5.37 o -1 2 1 2006.41 2021.97 43.62 o 0 2 1 268.14 240.46 3.51 o 1 2 1 2.24 3.00 0.36 o 2 2 1 55.01 53.02 2.38 o 3 2 1 2209.69 2385.26 7.61 o 4 2 1 0.48 1.28 0.43 o 5 2 1 842.75 820.55 4.81 o 6 2 1 47.52 45.46 1.68 o 7 2 1 10.73 8.43 1.03 o 8 2 1 22.74 24.01 1.87 o -8 3 1 6.63 2.33 1.21 o -7 3 1 0.12 0.51 1.40 o -6 3 1 231.25 209.26 3.81 o -5 3 1 110.60 105.83 2.39 o -4 3 1 106.51 107.85 1.57 o -3 3 1 921.29 926.28 5.46 o -2 3 1 1288.85 1298.93 10.31 o -1 3 1 98.72 124.06 1.91 o 0 3 1 657.35 613.23 7.24 o 1 3 1 485.44 518.72 7.71 o 2 3 1 150.12 129.51 1.79 o 3 3 1 24.65 24.19 1.03 o 4 3 1 715.78 738.06 4.88 o 5 3 1 403.05 397.63 4.02 o 6 3 1 273.97 242.59 4.46 o 7 3 1 120.29 122.40 3.47 o 8 3 1 0.00 -0.63 1.37 o -8 4 1 10.33 10.97 1.62 o -7 4 1 35.26 32.75 3.08 o -6 4 1 35.25 34.55 2.11 o -5 4 1 284.97 281.53 5.01 o -4 4 1 18.06 18.89 2.16 o -3 4 1 0.87 0.53 0.46 o -2 4 1 24.29 28.76 1.00 o -1 4 1 102.93 115.06 2.89 o 0 4 1 384.96 365.24 2.43 o 1 4 1 13.17 14.43 0.65 o 2 4 1 470.29 452.43 8.71 o 3 4 1 6.43 5.48 0.70 o 4 4 1 388.73 363.20 3.78 o 5 4 1 16.95 14.36 1.53 o 6 4 1 1.01 -0.15 0.97 o 7 4 1 15.08 12.07 1.60 o -7 5 1 12.42 15.89 1.85 o -6 5 1 10.94 13.64 2.00 o -5 5 1 23.36 23.48 1.50 o -4 5 1 99.29 94.48 3.34 o -3 5 1 21.58 23.38 1.07 o -2 5 1 41.54 43.65 1.37 o -1 5 1 36.64 34.59 0.89 o 0 5 1 13.41 12.51 0.68 o 1 5 1 237.07 225.29 3.40 o 2 5 1 171.95 172.97 3.41 o 3 5 1 105.64 105.61 2.15 o 4 5 1 49.29 49.39 2.60 o 5 5 1 74.41 74.48 4.02 o 6 5 1 1.56 1.53 1.12 o 7 5 1 1.85 1.38 1.27 o -6 6 1 60.62 62.32 3.64 o -5 6 1 57.23 53.12 2.01 o -4 6 1 35.07 39.17 1.65 o -3 6 1 18.39 18.69 1.08 o -2 6 1 451.28 434.30 3.97 o -1 6 1 77.21 75.31 1.42 o 0 6 1 136.75 128.31 3.63 o 1 6 1 8.30 9.73 0.77 o 2 6 1 771.91 744.05 18.75 o 3 6 1 0.00 -0.06 0.61 o 4 6 1 80.62 78.09 2.10 o 5 6 1 81.11 73.13 4.34 o 6 6 1 29.76 30.02 2.13 o -5 7 1 5.60 6.69 1.13 o -4 7 1 86.10 82.49 3.45 o -3 7 1 0.05 0.04 0.67 o -2 7 1 80.78 90.26 1.92 o -1 7 1 294.77 293.11 4.97 o 0 7 1 1198.18 1176.65 10.29 o 1 7 1 189.53 180.19 3.07 o 2 7 1 61.76 64.27 2.65 o 3 7 1 0.70 0.01 0.63 o 4 7 1 259.05 259.60 4.70 o 5 7 1 1.92 1.12 0.93 o -4 8 1 144.13 154.50 5.95 o -3 8 1 20.41 23.05 1.55 o -2 8 1 375.86 396.52 6.26 o -1 8 1 41.67 35.50 2.14 o 0 8 1 5.53 3.73 1.42 o 1 8 1 75.81 66.30 2.74 o 2 8 1 233.95 239.95 10.17 o 3 8 1 50.27 47.17 1.84 o 4 8 1 30.76 34.40 1.86 o -2 9 1 23.31 23.43 2.04 o -1 9 1 0.04 -0.80 1.10 o 0 9 1 83.23 88.58 3.32 o 1 9 1 0.37 -0.01 1.14 o 2 9 1 24.02 22.96 2.03 o -8 0 2 18.03 16.43 1.73 o -7 0 2 1.15 -0.77 0.77 o -6 0 2 225.77 197.75 3.61 o -5 0 2 1390.09 1366.73 9.49 o -4 0 2 2.92 2.84 0.63 o -3 0 2 471.89 426.33 3.85 o -2 0 2 2466.45 2533.01 12.24 o -1 0 2 1461.90 1442.66 10.60 o 0 0 2 1544.65 1666.77 13.06 o 1 0 2 2590.05 2610.87 17.78 o 2 0 2 697.16 625.57 4.24 o 3 0 2 4754.66 4875.55 21.44 o 4 0 2 4526.62 4646.77 21.44 o 5 0 2 249.92 259.81 5.44 o 6 0 2 10.56 8.34 1.16 o 7 0 2 22.31 23.03 1.64 o 8 0 2 65.61 60.81 3.66 o -8 1 2 0.03 1.06 1.45 o -7 1 2 97.51 96.69 1.99 o -6 1 2 0.03 -0.25 0.61 o -5 1 2 55.90 60.32 1.71 o -4 1 2 251.70 254.05 2.35 o -3 1 2 1444.52 1479.44 16.02 o -2 1 2 6611.25 6624.67 26.31 o -1 1 2 870.42 840.92 12.78 o 0 1 2 116.42 106.04 2.53 o 1 1 2 2540.75 2342.49 29.97 o 2 1 2 6742.57 6687.60 99.02 o 3 1 2 422.23 412.60 2.66 o 4 1 2 235.54 207.31 2.24 o 5 1 2 8.20 10.26 0.77 o 6 1 2 391.27 389.88 3.56 o 7 1 2 3.09 3.41 0.85 o 8 1 2 1.52 2.28 0.96 o -8 2 2 18.87 19.35 1.66 o -7 2 2 0.74 -0.23 0.74 o -6 2 2 488.27 450.99 5.19 o -5 2 2 9.13 9.34 4.94 o -4 2 2 1377.37 1451.33 9.32 o -3 2 2 379.61 366.53 2.31 o -2 2 2 0.89 0.45 0.20 o -1 2 2 4593.66 4592.89 53.01 o 0 2 2 14394.20 14464.31 43.08 o 1 2 2 535.12 460.96 10.78 o 2 2 2 273.33 320.25 5.29 o 3 2 2 1335.19 1444.15 8.29 o 4 2 2 3.24 5.88 3.32 o 5 2 2 2.69 3.88 0.94 o 6 2 2 92.79 94.85 2.17 o 7 2 2 1.58 1.40 0.92 o 8 2 2 67.33 75.55 3.04 o -8 3 2 7.56 10.13 1.56 o -7 3 2 6.21 5.76 1.02 o -6 3 2 145.99 132.73 5.52 o -5 3 2 489.45 489.60 4.62 o -4 3 2 0.27 0.29 0.43 o -3 3 2 78.39 60.03 0.94 o -2 3 2 84.23 81.24 2.31 o -1 3 2 522.21 590.61 5.33 o 0 3 2 385.51 393.21 10.90 o 1 3 2 42.05 51.13 1.34 o 2 3 2 13.39 8.63 0.70 o 3 3 2 0.25 0.00 0.31 o 4 3 2 18.46 25.73 1.01 o 5 3 2 3.12 0.99 0.63 o 6 3 2 0.24 -0.87 0.87 o 7 3 2 0.67 0.42 0.95 o 8 3 2 0.03 -0.54 1.02 o -8 4 2 95.14 93.69 3.44 o -7 4 2 5.96 8.34 1.47 o -6 4 2 540.26 505.22 7.59 o -5 4 2 68.87 70.71 2.02 o -4 4 2 0.96 -0.35 0.44 o -3 4 2 0.02 -0.18 0.39 o -2 4 2 184.97 174.09 4.35 o -1 4 2 1395.16 1401.62 10.18 o 0 4 2 451.55 434.20 6.22 o 1 4 2 1302.53 1286.22 15.68 o 2 4 2 165.78 183.32 2.41 o 3 4 2 456.16 485.61 4.21 o 4 4 2 3.08 1.14 0.63 o 5 4 2 9.29 7.36 1.23 o 6 4 2 56.55 56.35 2.42 o 7 4 2 16.83 16.53 1.79 o -7 5 2 16.41 12.69 1.65 o -6 5 2 21.16 23.22 1.82 o -5 5 2 274.94 275.03 3.85 o -4 5 2 1137.00 1082.91 6.22 o -3 5 2 197.24 192.53 2.39 o -2 5 2 71.43 64.06 1.39 o -1 5 2 57.40 51.47 2.64 o 0 5 2 750.34 773.50 8.18 o 1 5 2 12.83 11.04 0.79 o 2 5 2 7.19 4.19 0.69 o 3 5 2 524.78 476.79 13.98 o 4 5 2 206.50 212.39 3.32 o 5 5 2 172.32 160.77 7.85 o 6 5 2 78.81 75.81 2.88 o 7 5 2 0.47 -0.92 1.47 o -6 6 2 36.03 43.04 1.95 o -5 6 2 69.16 75.56 3.98 o -4 6 2 0.16 -0.51 0.65 o -3 6 2 0.82 0.32 0.61 o -2 6 2 976.24 966.48 6.47 o -1 6 2 0.16 -0.23 0.46 o 0 6 2 218.42 228.99 3.70 o 1 6 2 58.14 53.91 1.57 o 2 6 2 67.74 64.99 1.82 o 3 6 2 0.53 -0.31 0.63 o 4 6 2 47.84 50.44 1.98 o 5 6 2 64.14 69.06 4.87 o 6 6 2 15.19 11.27 1.67 o -5 7 2 55.94 53.08 2.09 o -4 7 2 4.81 5.98 3.28 o -3 7 2 7.04 9.12 0.89 o -2 7 2 20.85 16.96 1.07 o -1 7 2 11.52 9.27 1.57 o 0 7 2 115.27 113.02 5.54 o 1 7 2 1.99 1.11 0.80 o 2 7 2 114.22 123.86 2.54 o 3 7 2 56.22 56.48 1.67 o 4 7 2 0.58 0.63 0.81 o 5 7 2 9.60 9.34 1.64 o -4 8 2 0.25 0.14 0.98 o -3 8 2 14.36 21.13 1.53 o -2 8 2 43.29 41.45 4.43 o -1 8 2 10.31 7.40 1.98 o 0 8 2 1.94 1.92 1.08 o 1 8 2 12.33 11.19 3.04 o 2 8 2 14.57 16.97 1.48 o 3 8 2 5.06 4.94 0.87 o 4 8 2 28.92 36.49 1.88 o -2 9 2 0.19 0.03 1.10 o -1 9 2 1.04 1.12 1.17 o 0 9 2 35.79 38.09 3.20 o 1 9 2 2.32 1.76 1.19 o -8 1 3 0.09 -0.27 0.89 o -7 1 3 8.89 16.23 1.10 o -6 1 3 12.51 13.47 0.99 o -5 1 3 159.91 180.97 2.28 o -4 1 3 1514.33 1573.08 20.86 o -3 1 3 1901.01 1923.19 9.60 o -2 1 3 12981.80 12904.76 83.40 o -1 1 3 7693.14 7527.52 23.46 o 0 1 3 10491.06 10097.80 63.30 o 1 1 3 459.26 450.05 3.21 o 2 1 3 37.30 44.38 0.75 o 3 1 3 3.57 1.57 0.48 o 4 1 3 242.40 232.24 2.21 o 5 1 3 349.25 324.54 3.25 o 6 1 3 157.61 169.87 2.40 o 7 1 3 33.10 33.57 1.52 o 8 1 3 37.24 32.73 1.68 o -8 2 3 2.36 2.09 0.93 o -7 2 3 8.64 9.09 1.12 o -6 2 3 178.50 171.02 3.20 o -5 2 3 199.96 202.56 5.05 o -4 2 3 1320.13 1266.14 19.93 o -3 2 3 167.56 161.62 1.23 o -2 2 3 87.22 102.74 1.16 o -1 2 3 5266.94 5118.27 30.92 o 0 2 3 3743.21 3596.76 13.17 o 1 2 3 1303.55 1226.96 25.71 o 2 2 3 237.40 273.13 2.80 o 3 2 3 927.87 899.96 5.06 o 4 2 3 478.99 551.45 3.68 o 5 2 3 42.62 40.46 1.17 o 6 2 3 35.17 40.86 1.57 o 7 2 3 28.28 29.01 1.85 o 8 2 3 4.37 2.15 1.18 o -8 3 3 196.31 212.54 8.22 o -7 3 3 200.17 213.85 8.75 o -6 3 3 454.27 451.08 4.81 o -5 3 3 464.01 463.78 3.82 o -4 3 3 105.93 121.24 4.84 o -3 3 3 0.07 0.30 0.26 o -2 3 3 94.95 98.79 1.10 o -1 3 3 22.50 22.14 1.03 o 0 3 3 7240.91 7626.02 79.79 o 1 3 3 800.73 869.07 4.91 o 2 3 3 2762.03 2842.61 25.25 o 3 3 3 75.01 78.91 3.58 o 4 3 3 264.37 267.71 2.54 o 5 3 3 0.01 0.35 0.82 o 6 3 3 16.00 19.01 1.72 o 7 3 3 2.47 2.62 1.04 o 8 3 3 26.02 29.46 2.09 o -8 4 3 70.84 72.07 3.03 o -7 4 3 18.71 17.43 1.89 o -6 4 3 126.19 141.01 3.65 o -5 4 3 152.47 142.15 2.66 o -4 4 3 118.31 126.02 2.00 o -3 4 3 522.49 511.23 7.00 o -2 4 3 1967.22 2114.21 15.20 o -1 4 3 4383.19 4517.10 25.22 o 0 4 3 8.44 5.76 0.40 o 1 4 3 93.98 115.91 1.42 o 2 4 3 256.31 255.72 2.94 o 3 4 3 27.94 32.51 1.54 o 4 4 3 251.20 247.59 7.65 o 5 4 3 0.32 -0.66 0.80 o 6 4 3 108.65 98.86 6.96 o 7 4 3 0.35 -0.94 0.94 o -7 5 3 4.56 5.73 1.39 o -6 5 3 0.42 1.39 1.00 o -5 5 3 218.40 224.38 3.53 o -4 5 3 1031.54 1055.56 7.42 o -3 5 3 25.38 24.43 1.15 o -2 5 3 389.91 397.52 6.96 o -1 5 3 136.99 126.15 1.73 o 0 5 3 44.42 45.00 0.94 o 1 5 3 2.31 3.10 0.75 o 2 5 3 95.45 91.70 2.20 o 3 5 3 15.59 14.37 1.08 o 4 5 3 122.58 132.23 2.56 o 5 5 3 45.96 52.59 2.37 o 6 5 3 5.09 7.55 1.69 o 7 5 3 8.12 8.73 1.51 o -6 6 3 38.29 39.56 3.98 o -5 6 3 22.65 24.03 1.61 o -4 6 3 9.28 9.05 1.03 o -3 6 3 557.29 559.10 4.42 o -2 6 3 1.19 0.28 0.88 o -1 6 3 1181.93 1183.98 10.75 o 0 6 3 0.39 -0.47 0.47 o 1 6 3 11.91 11.99 0.98 o 2 6 3 0.43 -0.01 0.84 o 3 6 3 0.92 1.94 0.72 o 4 6 3 208.98 195.68 7.60 o 5 6 3 10.80 11.15 2.36 o 6 6 3 35.20 31.16 2.41 o -5 7 3 3.34 2.67 1.01 o -4 7 3 42.44 41.79 1.80 o -3 7 3 0.03 -0.53 0.58 o -2 7 3 80.66 82.78 2.18 o -1 7 3 563.16 571.70 9.83 o 0 7 3 194.42 187.30 3.69 o 1 7 3 90.74 90.06 2.32 o 2 7 3 53.15 52.17 1.84 o 3 7 3 41.88 39.04 1.67 o 4 7 3 0.12 -0.32 0.80 o 5 7 3 77.24 84.06 4.46 o -4 8 3 62.37 60.16 3.61 o -3 8 3 39.49 39.23 7.44 o -2 8 3 78.64 71.83 2.83 o -1 8 3 47.33 45.94 2.33 o 0 8 3 49.14 50.05 2.48 o 1 8 3 385.25 389.84 16.58 o 2 8 3 82.35 90.06 5.76 o 3 8 3 152.53 166.75 3.35 o 4 8 3 11.05 15.77 2.51 o -1 9 3 66.77 71.28 3.11 o 0 9 3 1.58 1.54 1.14 o 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