#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216397.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_2216397_Fobs loop_ _publ_author_name 'Li, Jikun' 'He, Guofang' _publ_section_title ; 4,4',5,5'-Tetraphenyl-2,2'-dithiodi-1,3-oxazole ; _journal_coeditor_code CV2354 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4783 _journal_volume 63 _journal_year 2007 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 30.6054 _cell_length_b 10.1073 _cell_length_c 8.1631 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file cv2354Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060222g in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.08 _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+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, 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 4 0 0 4539.94 4973.69 185.67 o 6 0 0 41253.89 45332.31 2901.84 o 8 0 0 2.01 -1.36 15.63 o 10 0 0 230.69 308.58 34.06 o 14 0 0 4617.83 4870.73 134.38 o 16 0 0 221.14 279.31 88.04 o 18 0 0 77.75 98.63 44.13 o 20 0 0 83.42 150.39 77.40 o 22 0 0 1583.88 1634.46 104.70 o 24 0 0 618.72 821.42 151.99 o 26 0 0 3684.65 3847.07 241.86 o 28 0 0 1556.90 1622.76 172.21 o 30 0 0 34.26 -27.24 69.02 o 32 0 0 499.82 377.73 139.19 o 34 0 0 66.61 73.49 104.15 o 36 0 0 24.37 38.22 112.80 o 1 1 0 8142.07 8698.17 730.17 o 3 1 0 14037.60 14443.19 269.43 o 5 1 0 771.87 755.49 26.57 o 7 1 0 7792.59 8321.43 113.69 o 9 1 0 982.08 923.51 31.25 o 11 1 0 12.59 -3.31 14.08 o 13 1 0 124.91 142.66 25.55 o 15 1 0 50.45 9.90 19.81 o 17 1 0 1621.69 1613.64 54.99 o 19 1 0 697.56 820.03 58.97 o 21 1 0 1130.92 1110.44 59.20 o 23 1 0 2.23 5.85 36.50 o 25 1 0 281.98 350.03 69.55 o 27 1 0 377.82 335.30 83.20 o 29 1 0 0.00 25.22 57.37 o 31 1 0 64.52 22.29 65.19 o 33 1 0 30.84 66.43 75.30 o 35 1 0 10.75 -40.15 70.11 o 0 2 0 41940.26 40475.46 780.14 o 2 2 0 7535.68 7510.21 322.69 o 4 2 0 109.05 130.20 15.44 o 6 2 0 1260.17 1233.26 46.34 o 8 2 0 517.79 540.81 22.57 o 10 2 0 88.19 122.18 23.08 o 12 2 0 411.01 498.95 41.84 o 14 2 0 1.52 -0.27 20.91 o 16 2 0 7.02 -1.42 23.02 o 18 2 0 602.33 726.17 61.82 o 20 2 0 3713.66 3533.75 97.83 o 22 2 0 1338.50 1304.86 65.53 o 24 2 0 414.77 477.51 62.30 o 28 2 0 109.85 54.60 65.17 o 30 2 0 21.24 15.24 62.95 o 32 2 0 57.70 28.32 71.19 o 34 2 0 4.21 -38.10 61.39 o 1 3 0 3728.02 3512.59 124.41 o 3 3 0 8290.65 8133.70 293.92 o 5 3 0 7209.20 7395.21 242.52 o 7 3 0 44.68 46.31 15.61 o 9 3 0 2468.48 2478.10 49.83 o 11 3 0 149.98 130.15 22.82 o 13 3 0 192.37 218.48 28.30 o 15 3 0 106.04 106.24 24.33 o 17 3 0 3310.81 3237.67 87.55 o 19 3 0 1491.66 1399.35 63.48 o 21 3 0 39.62 16.83 33.23 o 25 3 0 276.75 296.08 59.85 o 27 3 0 224.93 294.39 59.67 o 29 3 0 94.98 53.00 54.75 o 31 3 0 43.62 22.07 55.36 o 33 3 0 6.32 10.41 72.40 o 35 3 0 2.20 -39.47 80.28 o 0 4 0 718.60 673.67 45.72 o 2 4 0 1488.05 1459.19 62.30 o 4 4 0 794.16 832.88 36.32 o 6 4 0 0.86 6.65 17.00 o 8 4 0 1836.08 1868.60 44.96 o 10 4 0 2065.04 2212.88 71.65 o 12 4 0 0.91 8.62 16.25 o 14 4 0 64.24 74.44 24.78 o 16 4 0 261.47 270.97 37.00 o 18 4 0 0.16 4.75 24.90 o 20 4 0 27.45 10.95 33.11 o 22 4 0 243.46 226.89 52.16 o 24 4 0 297.27 222.47 60.19 o 26 4 0 20.09 -59.62 44.43 o 28 4 0 161.55 150.20 61.33 o 30 4 0 58.96 1.66 57.56 o 32 4 0 1.47 4.58 62.79 o 34 4 0 1.49 -49.64 67.71 o 1 5 0 1158.14 1154.14 46.45 o 3 5 0 2362.97 2131.03 62.39 o 7 5 0 3749.85 3594.56 108.93 o 9 5 0 63.26 65.90 22.75 o 11 5 0 686.11 711.60 62.11 o 13 5 0 413.55 373.43 37.72 o 15 5 0 298.80 340.86 39.91 o 17 5 0 156.57 154.14 46.45 o 19 5 0 125.08 199.40 55.36 o 21 5 0 954.26 1110.00 103.46 o 23 5 0 280.39 176.00 63.69 o 25 5 0 7.26 -11.36 49.44 o 27 5 0 105.91 163.04 64.25 o 29 5 0 146.13 95.58 62.74 o 31 5 0 72.12 34.60 64.74 o 33 5 0 36.00 -28.31 84.28 o 0 6 0 1008.01 975.23 95.01 o 2 6 0 1573.10 1462.57 57.40 o 4 6 0 566.10 593.31 52.96 o 6 6 0 717.95 804.28 87.00 o 8 6 0 2075.77 1912.35 67.62 o 10 6 0 101.06 77.30 33.41 o 12 6 0 77.36 53.24 27.35 o 14 6 0 10.72 -35.49 23.84 o 16 6 0 170.86 168.98 50.52 o 18 6 0 861.75 1205.88 105.42 o 20 6 0 1231.03 1278.11 196.87 o 22 6 0 1237.26 1263.88 87.16 o 24 6 0 5.88 -12.78 51.08 o 26 6 0 11.75 -18.16 55.63 o 28 6 0 119.97 47.12 75.55 o 30 6 0 80.00 -32.02 84.05 o 1 7 0 410.54 533.58 54.96 o 3 7 0 88.99 111.48 35.12 o 5 7 0 0.98 -8.09 28.43 o 7 7 0 1933.28 1739.96 69.95 o 9 7 0 928.31 1037.63 74.43 o 11 7 0 679.90 695.92 64.79 o 13 7 0 33.54 29.76 36.81 o 15 7 0 1117.23 1203.77 88.30 o 17 7 0 1364.15 1269.45 191.70 o 19 7 0 0.27 -7.65 47.94 o 21 7 0 30.62 -9.55 49.63 o 23 7 0 102.87 70.49 67.60 o 25 7 0 95.87 40.36 92.93 o 27 7 0 1.81 -47.82 82.06 o 29 7 0 35.93 -33.49 80.49 o 0 8 0 777.68 843.13 103.70 o 2 8 0 1846.94 1789.66 75.18 o 4 8 0 2885.14 2625.29 90.59 o 6 8 0 216.87 264.43 51.34 o 8 8 0 8.69 -24.01 30.06 o 12 8 0 1251.00 1235.77 108.94 o 14 8 0 123.21 133.73 45.15 o 16 8 0 1181.69 1324.20 99.04 o 18 8 0 121.75 160.50 75.12 o 20 8 0 372.51 518.90 125.15 o 22 8 0 840.66 963.53 145.69 o 24 8 0 461.02 516.38 125.30 o 26 8 0 1.06 -23.32 77.44 o 3 9 0 32.15 48.20 41.67 o 5 9 0 21.64 -41.09 37.74 o 7 9 0 86.63 103.74 44.23 o 9 9 0 7.44 17.00 45.34 o 11 9 0 37.24 73.12 71.18 o 13 9 0 0.07 3.44 62.08 o 15 9 0 2.60 34.84 73.28 o 17 9 0 44.68 62.36 72.06 o 19 9 0 49.17 15.86 81.06 o 21 9 0 431.46 383.61 106.97 o 23 9 0 0.47 -7.76 75.76 o 0 10 0 230.98 128.43 67.64 o 2 10 0 1003.51 1121.05 94.36 o 4 10 0 4.74 -30.74 47.89 o 6 10 0 41.10 -25.98 51.71 o 8 10 0 0.47 -18.29 67.76 o 10 10 0 5.39 49.30 72.04 o 12 10 0 38.01 52.56 78.36 o 14 10 0 9.17 -57.00 67.85 o 16 10 0 1.32 2.53 87.49 o 18 10 0 5.81 -43.45 75.70 o 20 10 0 101.74 112.03 102.90 o 1 11 0 1033.51 1159.52 150.45 o 3 11 0 12.15 -13.76 68.49 o 5 11 0 71.77 112.73 83.32 o 7 11 0 33.34 35.63 78.24 o 9 11 0 91.65 159.22 88.03 o 11 11 0 227.37 116.67 146.62 o 13 11 0 20.03 9.97 82.67 o 0 12 0 12.39 -23.75 118.51 o 2 12 0 49.70 93.28 126.56 o 1 1 1 5001.46 5809.20 188.33 o 2 1 1 319.90 338.45 24.76 o 3 1 1 4672.07 4765.43 146.13 o 4 1 1 11838.06 12214.84 363.57 o 5 1 1 7202.18 7243.51 139.41 o 6 1 1 4151.78 4159.78 82.79 o 7 1 1 3333.03 3550.13 71.11 o 8 1 1 1577.35 1589.61 44.74 o 10 1 1 8006.07 8081.40 91.49 o 12 1 1 2196.62 2082.53 41.23 o 13 1 1 625.40 654.82 25.34 o 14 1 1 214.93 267.27 27.09 o 15 1 1 1986.02 2083.80 46.02 o 16 1 1 1628.02 1599.02 45.09 o 17 1 1 240.54 259.68 30.93 o 18 1 1 257.99 265.07 31.82 o 19 1 1 6.23 12.01 20.58 o 20 1 1 8.75 -14.80 20.75 o 21 1 1 101.61 114.73 28.70 o 22 1 1 5.11 0.02 24.41 o 23 1 1 980.89 1125.25 87.58 o 24 1 1 63.80 75.52 30.98 o 25 1 1 465.36 444.90 48.68 o 26 1 1 0.48 37.65 34.61 o 27 1 1 441.23 418.21 55.93 o 28 1 1 4.48 -3.07 34.15 o 29 1 1 21.25 7.15 35.74 o 30 1 1 246.58 322.83 59.42 o 31 1 1 7.53 27.03 45.61 o 32 1 1 70.85 54.14 43.42 o 33 1 1 41.33 44.49 48.04 o 34 1 1 15.14 5.84 52.94 o 35 1 1 2.22 -9.51 51.37 o 36 1 1 0.96 -9.05 57.08 o 0 2 1 10830.10 12370.22 337.14 o 1 2 1 12745.32 14599.64 318.61 o 2 2 1 1392.62 1465.44 58.77 o 3 2 1 1142.72 1181.22 41.51 o 4 2 1 7116.94 7188.53 169.56 o 5 2 1 706.07 673.79 20.70 o 6 2 1 4977.95 4800.61 105.68 o 7 2 1 29.11 10.82 9.71 o 8 2 1 3571.10 3424.84 78.14 o 9 2 1 3524.10 3680.81 79.35 o 10 2 1 1624.85 1547.23 29.93 o 11 2 1 56.45 36.42 13.62 o 13 2 1 3888.31 3954.91 60.50 o 14 2 1 74.08 118.85 20.41 o 15 2 1 8.73 22.05 16.81 o 16 2 1 2151.68 2294.60 59.16 o 18 2 1 2177.55 2172.66 53.03 o 19 2 1 29.20 64.25 22.70 o 20 2 1 697.61 848.35 52.66 o 21 2 1 42.68 44.63 24.50 o 22 2 1 46.36 20.11 24.27 o 23 2 1 278.98 356.36 39.93 o 24 2 1 265.40 292.09 41.46 o 25 2 1 19.65 -5.56 29.33 o 26 2 1 59.56 65.00 34.97 o 27 2 1 12.70 -17.86 30.34 o 28 2 1 24.16 39.83 36.38 o 29 2 1 45.81 -17.03 37.48 o 30 2 1 66.07 46.60 42.89 o 31 2 1 19.38 -13.76 40.58 o 32 2 1 17.43 7.58 45.66 o 33 2 1 3.12 -14.32 44.88 o 34 2 1 10.95 -9.73 45.81 o 35 2 1 27.52 0.05 55.21 o 1 3 1 227.23 289.29 17.08 o 3 3 1 1425.06 1418.67 42.52 o 4 3 1 94.86 74.91 12.29 o 5 3 1 3381.99 3366.95 86.89 o 6 3 1 273.11 302.54 19.54 o 7 3 1 94.04 125.45 13.00 o 8 3 1 826.01 825.07 24.74 o 9 3 1 1820.62 1787.16 43.27 o 10 3 1 1305.64 1234.06 26.03 o 11 3 1 5452.28 5700.34 90.95 o 12 3 1 114.82 111.92 15.88 o 13 3 1 77.45 65.41 14.71 o 14 3 1 67.34 89.17 16.30 o 15 3 1 2347.11 2265.72 41.51 o 16 3 1 51.47 33.44 17.51 o 17 3 1 2564.23 2636.09 50.19 o 19 3 1 17.97 -0.07 21.34 o 20 3 1 1.95 -29.77 20.62 o 21 3 1 151.05 159.39 30.14 o 22 3 1 4.20 6.01 25.02 o 23 3 1 0.01 -2.68 26.42 o 24 3 1 637.27 727.79 56.87 o 25 3 1 610.82 584.05 53.63 o 26 3 1 177.42 158.41 38.84 o 27 3 1 0.01 4.84 31.70 o 28 3 1 0.28 -50.08 33.39 o 29 3 1 53.70 60.11 40.51 o 30 3 1 27.82 19.86 45.36 o 31 3 1 38.14 -27.04 42.30 o 32 3 1 0.02 -18.97 44.01 o 33 3 1 0.05 13.06 49.00 o 34 3 1 11.83 -43.40 51.21 o 35 3 1 29.12 5.82 62.93 o 0 4 1 15744.92 15837.02 472.06 o 1 4 1 6.59 -2.97 11.95 o 2 4 1 2946.91 2886.16 52.36 o 3 4 1 449.42 430.83 23.23 o 4 4 1 3493.11 3278.55 84.83 o 5 4 1 760.96 701.72 23.91 o 6 4 1 99.67 104.01 17.22 o 7 4 1 1688.80 1575.40 35.31 o 8 4 1 133.03 140.02 17.02 o 9 4 1 1404.03 1286.23 30.49 o 10 4 1 113.73 101.11 17.13 o 11 4 1 310.30 288.80 22.48 o 12 4 1 107.97 91.37 16.95 o 13 4 1 860.55 776.83 39.22 o 14 4 1 494.44 538.96 27.90 o 15 4 1 140.88 108.88 20.18 o 16 4 1 190.91 187.20 26.97 o 17 4 1 74.98 75.81 23.45 o 18 4 1 748.74 822.47 47.94 o 19 4 1 304.36 338.15 35.04 o 20 4 1 31.60 57.28 25.38 o 21 4 1 0.02 6.58 23.78 o 22 4 1 157.92 237.97 37.84 o 23 4 1 0.66 -9.81 27.54 o 24 4 1 269.53 360.82 45.86 o 25 4 1 1.24 -9.64 29.20 o 26 4 1 284.51 349.33 47.47 o 27 4 1 138.71 144.54 43.57 o 28 4 1 395.89 411.09 55.47 o 29 4 1 0.02 -40.50 38.23 o 30 4 1 24.12 14.39 40.79 o 31 4 1 84.37 111.23 50.37 o 32 4 1 6.66 -38.42 52.60 o 33 4 1 10.51 -32.83 59.04 o 34 4 1 2.57 20.92 66.80 o 1 5 1 2787.39 2978.86 76.51 o 2 5 1 1241.55 1234.98 34.37 o 3 5 1 324.60 325.74 27.23 o 4 5 1 576.68 598.07 34.85 o 5 5 1 4545.20 4454.68 105.02 o 6 5 1 197.82 241.70 25.55 o 7 5 1 5848.25 5702.65 120.15 o 9 5 1 15.52 5.46 15.00 o 10 5 1 925.66 894.18 27.56 o 11 5 1 151.27 165.57 21.12 o 12 5 1 527.33 606.81 33.16 o 13 5 1 2.27 -10.77 15.54 o 14 5 1 136.27 133.72 23.41 o 15 5 1 56.80 29.29 19.96 o 16 5 1 26.36 29.18 22.20 o 17 5 1 79.66 59.95 24.52 o 18 5 1 77.26 62.62 25.69 o 19 5 1 339.29 350.25 37.02 o 20 5 1 59.99 59.60 32.66 o 21 5 1 1475.87 1394.35 60.06 o 22 5 1 0.01 -22.07 29.29 o 23 5 1 6.62 -38.26 29.46 o 24 5 1 14.43 -2.70 31.99 o 25 5 1 26.81 -26.20 35.18 o 26 5 1 0.99 -15.98 37.52 o 27 5 1 83.45 28.53 41.17 o 28 5 1 20.92 -2.99 42.07 o 29 5 1 60.35 -5.01 48.62 o 30 5 1 0.19 -2.68 50.94 o 31 5 1 134.11 116.54 56.14 o 32 5 1 30.53 21.92 55.49 o 0 6 1 37.80 8.29 23.14 o 1 6 1 38.90 21.67 16.61 o 2 6 1 351.12 320.04 28.90 o 3 6 1 46.23 41.32 18.32 o 4 6 1 13.44 -8.32 17.18 o 5 6 1 788.17 757.78 61.45 o 6 6 1 1705.99 1639.98 43.80 o 7 6 1 294.25 352.87 31.57 o 8 6 1 774.30 810.61 33.46 o 9 6 1 13.24 1.50 17.79 o 10 6 1 179.81 197.18 27.12 o 11 6 1 331.06 367.78 28.75 o 12 6 1 82.19 124.74 23.36 o 13 6 1 298.63 285.45 30.92 o 14 6 1 5.83 -0.14 21.73 o 15 6 1 124.26 117.95 26.13 o 16 6 1 0.12 -11.73 23.38 o 17 6 1 104.11 91.66 29.11 o 18 6 1 0.33 -31.58 28.04 o 19 6 1 14.00 11.07 31.56 o 20 6 1 1414.19 1481.75 83.24 o 21 6 1 8.62 24.46 37.18 o 23 6 1 108.42 132.39 46.19 o 24 6 1 38.08 -5.21 39.01 o 25 6 1 89.57 44.08 43.50 o 26 6 1 18.79 -1.51 41.70 o 27 6 1 39.51 -5.94 46.22 o 28 6 1 0.06 -28.16 44.74 o 29 6 1 4.47 -5.44 49.61 o 30 6 1 58.05 39.85 56.35 o 31 6 1 0.12 -2.98 56.38 o 1 7 1 277.16 281.24 31.07 o 2 7 1 727.82 881.15 47.37 o 3 7 1 958.84 939.63 39.64 o 4 7 1 17.87 3.04 20.90 o 5 7 1 1502.11 1428.30 44.58 o 6 7 1 26.89 18.81 21.00 o 7 7 1 0.07 -4.10 21.09 o 8 7 1 714.92 838.55 48.30 o 9 7 1 495.63 569.67 42.05 o 10 7 1 961.07 987.68 59.00 o 11 7 1 763.20 877.33 51.34 o 12 7 1 606.02 696.61 47.93 o 13 7 1 28.80 19.46 26.33 o 14 7 1 16.08 50.00 29.25 o 15 7 1 699.33 810.74 58.88 o 16 7 1 0.14 30.47 30.63 o 17 7 1 2087.30 1838.27 70.60 o 18 7 1 239.08 214.35 44.84 o 19 7 1 281.29 409.41 61.29 o 20 7 1 303.03 284.32 55.59 o 21 7 1 83.30 30.62 42.44 o 22 7 1 426.84 397.63 64.16 o 23 7 1 68.05 85.67 49.33 o 24 7 1 6.92 9.47 43.01 o 25 7 1 144.79 99.34 49.96 o 26 7 1 3.61 -18.73 45.87 o 27 7 1 144.81 192.33 60.77 o 28 7 1 0.99 -33.72 50.06 o 29 7 1 24.57 18.93 58.23 o 0 8 1 46.49 29.23 34.89 o 1 8 1 19.54 28.92 24.55 o 2 8 1 401.06 475.56 41.09 o 3 8 1 14.51 9.14 23.33 o 4 8 1 44.58 19.78 24.07 o 5 8 1 16.08 -0.60 24.55 o 6 8 1 1.75 4.66 26.36 o 7 8 1 20.55 5.47 27.03 o 8 8 1 0.43 -19.72 25.81 o 9 8 1 164.89 159.38 38.23 o 10 8 1 23.90 27.20 31.42 o 11 8 1 6.68 -6.09 31.66 o 12 8 1 2.44 -8.84 29.87 o 13 8 1 17.46 -33.96 31.48 o 14 8 1 24.43 13.73 32.53 o 15 8 1 6.29 -28.26 31.98 o 16 8 1 5.33 13.15 34.61 o 17 8 1 37.74 28.35 37.62 o 18 8 1 39.53 59.94 38.81 o 19 8 1 26.94 42.29 44.22 o 20 8 1 15.89 39.40 44.66 o 21 8 1 73.88 39.75 46.84 o 22 8 1 3.94 -36.45 44.53 o 23 8 1 33.73 17.74 50.38 o 24 8 1 36.09 20.82 53.11 o 25 8 1 11.33 25.72 59.56 o 26 8 1 71.71 92.86 62.96 o 1 9 1 4.21 39.56 31.62 o 5 9 1 877.99 997.27 64.91 o 6 9 1 5.39 39.06 33.66 o 7 9 1 4.97 -16.20 32.07 o 8 9 1 106.31 128.69 38.77 o 9 9 1 252.11 165.94 42.38 o 10 9 1 191.90 188.19 43.98 o 11 9 1 197.06 180.75 43.91 o 12 9 1 285.08 311.52 56.02 o 13 9 1 8.11 -14.92 39.90 o 14 9 1 29.63 -21.27 44.67 o 15 9 1 23.49 -53.07 35.38 o 16 9 1 2.26 -20.21 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