#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210470.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_2210470_Fobs loop_ _publ_author_name 'Zhong, Sheng' 'Wang, Jing' 'Wang, Wei' _publ_section_title ; 2,4,6-Trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene ; _journal_coeditor_code AT2103 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4491 _journal_page_last o4492 _journal_volume 62 _journal_year 2006 _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 98.381 _cell_angle_gamma 90.000 _cell_length_a 19.8338 _cell_length_b 14.8991 _cell_length_c 16.7967 _exptl_crystal_F_000 2160.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file at2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60609C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.45 _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 3351.55 3136.10 105.88 o 4 0 0 95538.12 93022.41 1427.41 o 6 0 0 1363.55 1736.65 84.06 o 8 0 0 754.65 1121.49 114.69 o 10 0 0 52920.02 51335.98 888.23 o 12 0 0 718.99 659.75 94.55 o 14 0 0 10913.97 10013.90 850.41 o 16 0 0 9819.56 8986.09 300.09 o 18 0 0 959.31 1062.92 221.88 o 20 0 0 69.97 -121.25 189.65 o 22 0 0 8.77 -56.22 218.88 o 1 1 0 2207.56 2181.12 72.52 o 3 1 0 53835.54 54682.11 2300.02 o 5 1 0 109530.45 111118.77 1703.94 o 7 1 0 11017.98 11711.84 158.71 o 9 1 0 9291.40 8465.02 159.85 o 11 1 0 7109.43 6879.67 167.27 o 13 1 0 3821.25 4131.61 128.52 o 15 1 0 3517.87 3552.79 153.73 o 17 1 0 7719.59 7583.90 233.17 o 19 1 0 4218.33 3964.79 185.75 o 21 1 0 221.72 338.13 157.95 o 23 1 0 28.86 159.11 212.79 o 0 2 0 1921.87 1761.54 57.34 o 2 2 0 25084.93 26016.55 421.55 o 4 2 0 53456.41 55585.15 624.34 o 6 2 0 5465.04 5418.25 89.49 o 8 2 0 32.21 19.41 26.88 o 10 2 0 27321.64 27971.10 331.54 o 12 2 0 1167.81 1210.50 106.22 o 14 2 0 306.99 186.81 72.47 o 16 2 0 1652.73 2079.72 148.09 o 18 2 0 6663.36 7261.28 234.12 o 20 2 0 65.11 -92.94 103.47 o 22 2 0 20.69 9.99 119.38 o 1 3 0 21855.81 22280.41 266.38 o 3 3 0 40937.57 42592.98 503.66 o 5 3 0 51215.44 53721.06 551.88 o 7 3 0 2175.99 2035.58 59.63 o 9 3 0 74.92 32.86 31.96 o 11 3 0 1.07 -31.18 36.50 o 13 3 0 1062.01 923.91 76.49 o 15 3 0 1400.95 1482.32 126.27 o 17 3 0 2729.27 2797.46 167.47 o 19 3 0 97.09 -45.51 98.30 o 21 3 0 44.16 64.53 128.21 o 23 3 0 158.04 -2.48 136.07 o 0 4 0 5133.68 5860.72 131.54 o 2 4 0 20655.80 21310.30 264.67 o 4 4 0 596.26 673.79 50.10 o 6 4 0 7979.04 8026.28 165.29 o 8 4 0 2338.23 2318.91 69.86 o 10 4 0 278.24 271.15 43.26 o 12 4 0 392.15 302.15 52.62 o 14 4 0 1607.36 1775.39 101.33 o 16 4 0 2791.18 2505.00 150.38 o 18 4 0 789.14 631.74 132.59 o 20 4 0 182.72 223.56 120.08 o 22 4 0 1.10 -148.12 149.53 o 1 5 0 14259.16 14179.21 189.25 o 3 5 0 18861.57 20191.88 260.87 o 5 5 0 9458.92 9648.07 137.07 o 7 5 0 653.58 722.30 48.26 o 9 5 0 502.16 518.31 59.36 o 11 5 0 2999.25 2725.31 87.83 o 13 5 0 64.31 -19.75 58.86 o 15 5 0 79.99 -25.76 91.23 o 17 5 0 71.69 -115.46 88.75 o 19 5 0 685.83 587.48 159.48 o 21 5 0 79.38 110.73 144.28 o 0 6 0 77960.72 84955.86 1352.45 o 2 6 0 952.19 1090.16 43.33 o 4 6 0 17568.69 17729.95 242.75 o 6 6 0 4706.17 5104.73 97.64 o 8 6 0 2954.67 2686.53 80.24 o 10 6 0 2695.24 2445.52 85.34 o 12 6 0 7347.52 7153.79 148.70 o 14 6 0 2102.14 2093.23 112.77 o 16 6 0 1654.53 1865.13 182.33 o 18 6 0 1434.17 1349.68 180.75 o 20 6 0 152.58 96.54 149.46 o 1 7 0 13307.81 13489.36 193.54 o 3 7 0 2408.23 2476.40 66.23 o 5 7 0 30756.08 32076.25 364.18 o 7 7 0 3.77 29.52 37.21 o 9 7 0 742.29 750.06 86.34 o 11 7 0 98.73 68.82 59.63 o 13 7 0 422.45 557.73 87.07 o 15 7 0 1543.39 1475.79 179.06 o 17 7 0 1155.74 1112.47 216.07 o 19 7 0 995.05 1116.57 184.02 o 21 7 0 1117.15 1314.05 217.83 o 0 8 0 120000.53 120897.01 1918.19 o 2 8 0 1054.00 925.99 67.74 o 4 8 0 22744.66 24475.08 326.12 o 6 8 0 33.48 -61.59 41.06 o 8 8 0 842.52 627.64 135.16 o 10 8 0 31964.62 32156.30 452.05 o 12 8 0 1413.98 1462.98 104.00 o 14 8 0 3200.01 3188.92 162.32 o 16 8 0 6.70 52.76 116.29 o 18 8 0 503.71 632.16 167.15 o 20 8 0 41.96 113.19 248.21 o 1 9 0 867.95 804.78 52.06 o 3 9 0 11383.16 12188.59 246.69 o 5 9 0 11690.75 11850.84 277.08 o 7 9 0 3694.06 3980.19 122.93 o 9 9 0 6054.37 6301.60 162.62 o 11 9 0 12.95 30.08 66.11 o 13 9 0 168.04 91.68 87.13 o 15 9 0 1523.63 1955.63 195.07 o 17 9 0 853.68 981.93 174.65 o 19 9 0 903.84 990.76 198.53 o 0 10 0 28958.38 28076.66 527.30 o 2 10 0 14.96 116.20 55.38 o 4 10 0 702.95 767.64 88.50 o 6 10 0 9639.17 9250.19 194.35 o 8 10 0 1347.03 1196.31 93.95 o 10 10 0 4091.50 4153.17 147.96 o 12 10 0 139.22 98.14 75.45 o 14 10 0 31.18 -28.23 91.86 o 16 10 0 165.60 227.53 145.09 o 18 10 0 415.81 383.71 177.83 o 1 11 0 2441.92 2608.84 194.38 o 3 11 0 627.81 676.21 88.98 o 5 11 0 15.08 127.13 73.95 o 7 11 0 1128.56 1027.46 107.54 o 9 11 0 3.15 20.91 70.42 o 11 11 0 451.76 344.95 103.24 o 13 11 0 52.71 -64.22 90.40 o 15 11 0 1227.92 796.07 163.37 o 17 11 0 87.85 -136.25 148.00 o 0 12 0 42.69 78.14 153.67 o 2 12 0 5.60 100.37 117.80 o 4 12 0 5138.30 5002.90 366.36 o 6 12 0 650.50 461.82 80.17 o 8 12 0 33.44 22.03 71.66 o 10 12 0 128.18 98.57 79.93 o 12 12 0 1309.18 1262.92 175.65 o 14 12 0 104.64 210.72 115.18 o 16 12 0 96.31 2.19 162.29 o 1 13 0 0.42 -98.87 114.65 o 3 13 0 59.57 17.13 122.55 o 5 13 0 939.80 891.42 161.10 o 7 13 0 514.75 442.38 100.79 o 9 13 0 81.87 18.72 117.97 o 11 13 0 24.03 22.09 90.46 o 13 13 0 3059.97 3494.10 186.39 o 15 13 0 43.44 -181.92 161.59 o 0 14 0 3019.04 3353.10 355.87 o 2 14 0 511.42 439.65 156.20 o 4 14 0 112.38 47.20 130.15 o 6 14 0 36.21 -57.03 95.50 o 8 14 0 95.69 -155.70 104.10 o 10 14 0 1444.84 1912.66 279.27 o 12 14 0 211.06 -17.39 155.65 o 14 14 0 14.17 175.97 238.37 o 1 15 0 27.99 -103.45 136.95 o 3 15 0 1535.71 1162.82 194.16 o 5 15 0 3075.52 3179.40 260.60 o 7 15 0 73.76 -129.46 139.48 o 9 15 0 361.64 152.14 178.27 o 11 15 0 33.08 84.89 487.70 o 0 16 0 1676.48 1485.31 326.26 o 2 16 0 38.34 133.99 160.99 o 4 16 0 3101.88 3742.51 517.87 o 6 16 0 2862.29 2776.81 259.63 o 8 16 0 3.90 -144.48 165.63 o 10 16 0 1599.44 1942.27 247.20 o 1 17 0 8.53 -225.16 159.38 o 3 17 0 179.19 223.10 175.98 o 5 17 0 87.34 -95.34 261.70 o -23 1 1 96.74 173.55 171.12 o -21 1 1 91.36 -78.08 142.05 o -19 1 1 922.12 1085.83 169.39 o -17 1 1 5332.81 5162.04 195.08 o -15 1 1 75.46 -35.49 71.27 o -13 1 1 1386.44 1575.15 111.24 o -11 1 1 3361.26 3620.53 128.39 o -9 1 1 22.19 -57.24 38.16 o -7 1 1 31058.81 30955.71 385.47 o -5 1 1 30.36 32.57 22.17 o -3 1 1 36069.27 37574.79 614.66 o -1 1 1 2538.78 2285.32 52.11 o 1 1 1 61.21 -32.52 27.92 o 3 1 1 2864.83 3122.57 58.60 o 5 1 1 804.33 742.87 64.62 o 7 1 1 3226.08 3175.21 85.81 o 9 1 1 5472.38 5524.03 161.72 o 11 1 1 4846.23 4827.42 104.94 o 13 1 1 2235.58 2062.24 101.23 o 15 1 1 272.45 250.29 71.45 o 17 1 1 1188.55 1356.43 156.82 o 19 1 1 5.02 44.10 101.83 o 21 1 1 613.54 436.53 126.31 o 23 1 1 285.70 180.88 172.07 o -22 2 1 571.56 345.91 264.79 o -20 2 1 155.65 103.12 109.64 o -18 2 1 360.85 217.68 125.60 o -16 2 1 349.62 293.80 90.81 o -14 2 1 3499.13 4038.96 154.25 o -12 2 1 7120.68 7118.39 187.96 o -10 2 1 66.86 35.88 37.89 o -8 2 1 21351.65 23073.70 411.95 o -6 2 1 53932.71 55561.30 639.02 o -4 2 1 715.80 608.25 55.04 o -2 2 1 35556.14 37397.13 593.19 o 0 2 1 29358.15 30232.86 562.00 o 2 2 1 43903.14 46572.40 734.38 o 4 2 1 8443.76 9263.23 154.92 o 6 2 1 1964.14 2097.89 61.48 o 8 2 1 4508.09 4970.53 104.86 o 10 2 1 7197.16 6939.32 136.01 o 12 2 1 30.91 62.06 59.73 o 14 2 1 2173.18 2381.93 162.61 o 16 2 1 1538.88 1537.56 208.54 o 18 2 1 0.07 -31.86 92.06 o 20 2 1 21.30 68.12 107.80 o 22 2 1 2.21 -148.25 117.43 o -23 3 1 75.14 -53.64 238.18 o -21 3 1 46.36 -57.79 114.28 o -19 3 1 1130.54 1298.05 169.03 o -17 3 1 9029.70 9353.35 260.54 o -15 3 1 71.35 173.44 86.48 o -13 3 1 6043.29 6035.42 130.22 o -11 3 1 144.53 119.68 40.40 o -9 3 1 245.55 164.79 35.72 o -7 3 1 30917.69 32248.52 623.85 o -5 3 1 1079.25 983.85 42.26 o -3 3 1 33172.67 32676.53 342.48 o -1 3 1 482.79 668.64 39.19 o 1 3 1 28661.28 28803.01 645.68 o 3 3 1 6.03 0.38 23.35 o 5 3 1 16266.11 17371.49 204.46 o 7 3 1 14804.66 15689.49 345.43 o 9 3 1 4057.70 3860.61 85.12 o 11 3 1 1854.91 2127.53 72.33 o 13 3 1 3814.97 3325.29 202.94 o 15 3 1 1197.41 1391.90 194.81 o 17 3 1 1116.98 627.67 127.40 o 19 3 1 29.43 -106.56 97.41 o 21 3 1 187.06 189.03 163.42 o -22 4 1 1411.44 1335.97 206.49 o -20 4 1 304.70 237.64 118.22 o -18 4 1 4.47 -124.95 150.79 o -16 4 1 659.11 697.78 109.65 o -14 4 1 3623.99 3834.45 126.50 o -12 4 1 18184.49 18339.11 323.19 o -10 4 1 4635.92 4966.48 108.39 o -8 4 1 2252.36 2212.54 67.82 o -6 4 1 4371.81 4587.68 87.02 o -4 4 1 2600.71 2632.63 58.47 o -2 4 1 548.38 616.11 33.67 o 0 4 1 2562.55 2348.82 52.21 o 2 4 1 553.38 477.91 43.46 o 4 4 1 23686.21 24470.69 314.60 o 6 4 1 2.26 -4.61 26.00 o 8 4 1 4025.40 4811.19 100.94 o 10 4 1 816.98 649.23 64.16 o 12 4 1 5454.44 6050.46 144.19 o 14 4 1 4959.02 4692.42 173.04 o 16 4 1 21.64 -51.77 82.77 o 18 4 1 55.41 -160.48 111.77 o 20 4 1 218.37 214.25 119.68 o 22 4 1 1182.79 1151.24 209.51 o -21 5 1 0.01 -28.65 160.34 o -19 5 1 384.06 176.11 111.35 o -17 5 1 1521.98 1394.30 139.21 o -15 5 1 584.70 465.81 83.54 o -13 5 1 10459.68 10704.12 186.59 o -11 5 1 139.69 157.49 48.20 o -9 5 1 2902.46 3348.65 88.43 o -7 5 1 33150.89 32018.25 648.52 o -5 5 1 18225.14 18863.22 228.60 o -3 5 1 70107.50 70534.74 839.23 o -1 5 1 3751.54 3697.15 75.41 o 1 5 1 6608.16 7207.11 136.62 o 3 5 1 29437.95 31567.94 858.86 o 5 5 1 15570.70 15481.07 322.14 o 7 5 1 797.57 1078.60 54.69 o 9 5 1 1142.84 939.66 73.61 o 11 5 1 213.48 184.19 48.24 o 13 5 1 1472.89 1573.30 131.24 o 15 5 1 1370.03 1301.30 211.05 o 17 5 1 601.92 663.68 222.15 o 19 5 1 845.38 878.92 169.73 o 21 5 1 26.39 -93.21 150.40 o -22 6 1 1140.40 1450.78 643.80 o -20 6 1 304.23 74.80 152.44 o -18 6 1 409.79 294.64 139.59 o -16 6 1 27.78 105.96 117.73 o -14 6 1 257.83 49.18 67.97 o -12 6 1 4169.13 4029.87 112.70 o -10 6 1 2703.19 2908.49 90.86 o -8 6 1 6476.08 6265.75 119.51 o -6 6 1 215.70 112.26 33.81 o -4 6 1 1071.32 880.66 61.50 o -2 6 1 2447.64 2493.91 65.94 o 0 6 1 20064.12 20975.18 304.27 o 2 6 1 25010.67 27659.78 414.34 o 4 6 1 1231.50 1757.91 90.52 o 6 6 1 1664.59 1767.16 60.34 o 8 6 1 801.39 839.11 55.78 o 10 6 1 4079.64 4343.63 106.09 o 12 6 1 5247.07 4935.14 136.41 o 14 6 1 1972.55 2154.49 308.92 o 16 6 1 2229.66 2258.64 517.87 o 18 6 1 142.43 171.31 150.67 o 20 6 1 2068.09 2105.00 341.44 o -21 7 1 70.81 5.31 162.14 o -19 7 1 0.83 54.48 151.51 o -17 7 1 245.85 278.81 127.60 o -15 7 1 374.01 275.75 94.45 o -13 7 1 3444.74 3456.19 128.12 o -11 7 1 4466.87 4490.23 117.10 o -9 7 1 1814.19 1811.30 85.33 o -7 7 1 13497.87 13750.47 195.49 o -5 7 1 766.57 974.87 51.69 o -3 7 1 20632.10 23614.95 313.30 o -1 7 1 4577.68 4922.66 98.03 o 1 7 1 16374.40 16121.15 221.35 o 3 7 1 1345.22 1688.16 98.97 o 5 7 1 12439.57 12733.66 209.37 o 7 7 1 957.93 920.51 60.66 o 9 7 1 4713.15 5100.44 133.63 o 11 7 1 97.19 101.69 62.95 o 13 7 1 3514.07 3287.05 144.71 o 15 7 1 64.07 191.57 117.76 o 17 7 1 1260.77 1452.23 196.11 o 19 7 1 56.76 57.69 145.43 o 21 7 1 645.43 586.39 228.16 o -20 8 1 84.47 36.15 217.19 o -18 8 1 4122.52 4271.91 280.07 o -16 8 1 356.77 257.89 130.57 o -14 8 1 11.31 24.86 82.67 o -12 8 1 1065.58 1060.07 106.38 o -10 8 1 0.84 -54.18 55.88 o -8 8 1 4634.48 4936.75 135.05 o -6 8 1 218.63 119.27 38.69 o -4 8 1 47.51 74.01 48.88 o -2 8 1 1495.20 1684.29 78.45 o 0 8 1 165.46 238.16 35.39 o 2 8 1 1325.23 1342.91 83.18 o 4 8 1 2765.85 2830.54 112.14 o 6 8 1 6606.11 7001.59 153.76 o 8 8 1 4318.63 4427.21 133.67 o 10 8 1 1591.99 1806.71 103.69 o 12 8 1 644.16 730.73 103.62 o 14 8 1 1916.41 2080.48 331.88 o 16 8 1 1005.08 1237.31 175.72 o 18 8 1 1247.66 910.88 220.57 o 20 8 1 21.17 230.77 300.68 o -19 9 1 146.60 5.00 290.28 o -17 9 1 778.99 659.99 162.86 o -15 9 1 488.03 654.66 127.85 o -13 9 1 98.00 70.06 73.51 o -11 9 1 160.33 33.16 63.96 o -9 9 1 3319.11 3507.70 122.35 o -7 9 1 6042.53 5696.45 145.20 o -5 9 1 9093.47 9253.51 209.65 o -3 9 1 918.11 1294.84 140.57 o -1 9 1 3285.39 3348.80 86.84 o 1 9 1 4459.64 4280.19 93.30 o 3 9 1 456.48 434.87 77.93 o 5 9 1 6082.41 6316.22 175.12 o 7 9 1 2120.30 1928.15 112.09 o 9 9 1 1798.86 1727.48 105.85 o 11 9 1 1027.78 1108.21 96.42 o 13 9 1 0.20 -102.14 85.99 o 15 9 1 5.42 -27.08 115.22 o 17 9 1 56.20 -84.93 136.50 o 19 9 1 1120.95 1143.88 211.63 o -18 10 1 112.59 185.59 164.86 o 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1 1339.77 1511.73 148.01 o 13 11 1 395.95 326.83 110.60 o 15 11 1 226.82 156.65 168.28 o 17 11 1 150.36 219.29 165.19 o -16 12 1 17.94 -218.73 145.82 o -14 12 1 169.28 167.95 110.67 o -12 12 1 44.46 -63.32 83.51 o -10 12 1 270.60 110.19 79.83 o -8 12 1 138.03 116.05 74.23 o -6 12 1 874.19 744.18 108.22 o -4 12 1 649.44 726.45 141.57 o -2 12 1 474.41 415.12 129.58 o 0 12 1 20.48 -39.08 108.04 o 2 12 1 29.43 -123.65 147.67 o 4 12 1 226.08 203.06 208.95 o 6 12 1 180.73 197.64 72.67 o 8 12 1 3468.99 3215.63 143.33 o 10 12 1 885.40 800.54 140.51 o 12 12 1 68.66 104.10 95.32 o 14 12 1 1520.12 1510.25 155.58 o 16 12 1 1491.40 2065.68 544.11 o -15 13 1 133.73 277.18 155.43 o -13 13 1 1691.47 1836.73 204.67 o -11 13 1 124.53 52.01 108.10 o -9 13 1 1325.38 1594.14 146.64 o -7 13 1 3813.99 3741.17 191.16 o -5 13 1 1017.55 926.92 158.66 o -3 13 1 7263.65 7244.42 418.18 o -1 13 1 733.08 1013.47 168.33 o 1 13 1 1126.44 1103.32 279.97 o 3 13 1 2597.55 2292.30 206.78 o 5 13 1 19.41 -101.83 125.00 o 7 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