#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200267.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_2200267_Fobs loop_ _publ_author_name 'Cho, Nam Sook' 'Hong, Soon Il' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; 1,5-[5,5'-(3-Oxa-1,5-pentylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o434 _journal_page_last o435 _journal_volume 57 _journal_year 2001 _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 103.833 _cell_angle_gamma 90.000 _cell_length_a 8.7369 _cell_length_b 15.7406 _cell_length_c 13.3967 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file bt6031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hdd in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.04 _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 37565.39 35061.97 314.28 o 4 0 0 6.33 2.50 10.01 o 6 0 0 665.21 687.12 22.16 o 8 0 0 641.55 763.10 63.73 o 10 0 0 54.96 88.57 15.55 o 1 1 0 453.04 459.65 8.83 o 3 1 0 4992.21 4793.60 24.27 o 5 1 0 1541.62 1543.39 18.45 o 7 1 0 157.30 139.89 9.66 o 9 1 0 6.27 5.27 9.18 o 0 2 0 2653.04 2718.38 17.22 o 2 2 0 10850.11 10901.02 125.01 o 4 2 0 130.43 158.22 5.89 o 6 2 0 71.42 65.98 8.48 o 8 2 0 59.86 72.15 8.12 o 10 2 0 10.13 17.19 7.55 o 1 3 0 1384.08 1441.76 16.56 o 3 3 0 10276.42 10141.53 143.06 o 5 3 0 5068.72 4921.63 81.44 o 7 3 0 690.55 656.53 17.40 o 9 3 0 11.04 12.15 7.25 o 0 4 0 23946.13 21326.03 79.17 o 2 4 0 62.06 81.35 4.90 o 4 4 0 1281.44 1295.29 16.03 o 6 4 0 154.40 140.97 8.23 o 8 4 0 132.72 130.78 9.91 o 1 5 0 6864.35 6947.99 98.26 o 3 5 0 3153.02 3269.74 25.40 o 5 5 0 312.79 304.69 9.51 o 7 5 0 1.39 7.32 6.76 o 9 5 0 15.00 7.49 9.68 o 0 6 0 799.16 907.54 15.50 o 2 6 0 12.23 4.97 3.37 o 4 6 0 959.01 972.67 21.35 o 6 6 0 21.58 12.73 6.00 o 8 6 0 0.32 -8.26 8.26 o 1 7 0 1667.70 1725.78 32.76 o 3 7 0 271.65 257.22 7.62 o 5 7 0 1610.36 1664.22 31.15 o 7 7 0 203.28 166.97 10.73 o 9 7 0 42.28 51.44 8.46 o 0 8 0 125.67 107.21 7.61 o 2 8 0 1015.62 857.40 13.54 o 4 8 0 773.06 797.30 14.95 o 6 8 0 543.46 568.76 17.08 o 8 8 0 0.84 -0.30 6.73 o 1 9 0 294.14 296.59 11.19 o 3 9 0 0.53 -2.32 4.43 o 5 9 0 486.64 459.40 28.64 o 7 9 0 43.13 18.32 13.03 o 0 10 0 3235.64 3408.34 56.78 o 2 10 0 0.48 0.53 4.05 o 4 10 0 1315.55 1288.20 23.09 o 6 10 0 30.87 41.50 7.08 o 8 10 0 0.06 -4.80 9.84 o 1 11 0 387.86 353.24 13.23 o 3 11 0 1750.53 1705.89 26.06 o 5 11 0 255.93 222.33 13.52 o 7 11 0 39.85 48.50 12.82 o 0 12 0 353.57 398.91 26.10 o 2 12 0 931.42 949.43 19.88 o 4 12 0 50.60 43.12 8.16 o 6 12 0 42.06 31.00 9.94 o 1 13 0 855.63 817.76 19.18 o 3 13 0 18.34 20.30 8.16 o 5 13 0 53.96 66.58 8.24 o 7 13 0 13.81 24.15 10.87 o 0 14 0 816.17 803.51 29.26 o 2 14 0 166.00 148.73 12.52 o 4 14 0 468.45 418.84 16.46 o 6 14 0 117.09 109.04 10.02 o 1 15 0 105.99 97.26 9.27 o 3 15 0 9.38 21.88 7.47 o 5 15 0 44.81 75.15 10.16 o 0 16 0 40.29 16.23 12.30 o 2 16 0 27.55 10.31 20.42 o 4 16 0 167.49 148.11 12.34 o 1 17 0 282.72 299.49 14.72 o 3 17 0 38.35 37.48 9.46 o 0 18 0 182.21 244.99 20.11 o 2 18 0 4.79 15.05 8.12 o -9 1 1 209.37 189.98 18.38 o -7 1 1 1377.61 1295.72 53.05 o -5 1 1 658.86 560.46 27.62 o -3 1 1 902.57 945.67 31.38 o -1 1 1 28.38 42.24 5.72 o 1 1 1 5950.14 5690.62 32.46 o 3 1 1 1265.04 1257.39 18.46 o 5 1 1 3.69 -5.58 7.33 o 7 1 1 612.86 622.89 23.88 o 9 1 1 161.10 119.56 16.16 o -10 2 1 62.77 87.27 13.31 o -8 2 1 0.55 5.71 10.14 o -6 2 1 0.37 8.78 6.51 o -4 2 1 2642.99 2446.40 53.24 o -2 2 1 95506.80 101537.41 3349.06 o 0 2 1 306.56 327.99 6.15 o 2 2 1 12716.93 12606.83 238.47 o 4 2 1 8.78 6.40 4.88 o 6 2 1 505.33 577.39 20.73 o 8 2 1 12.67 13.37 9.94 o -9 3 1 8.31 26.76 13.56 o -7 3 1 60.39 73.18 14.26 o -5 3 1 3665.37 3828.27 41.53 o -3 3 1 6921.45 7000.58 71.77 o -1 3 1 5875.86 5507.91 78.13 o 1 3 1 22536.04 21392.17 779.21 o 3 3 1 276.13 294.66 9.99 o 5 3 1 31.98 38.86 8.77 o 7 3 1 223.14 210.58 15.89 o 9 3 1 122.60 119.73 20.56 o -8 4 1 113.36 149.57 14.75 o -6 4 1 70.95 76.16 20.64 o -4 4 1 5744.77 5633.39 68.72 o -2 4 1 5112.92 5089.64 34.60 o 0 4 1 433.00 420.77 9.62 o 2 4 1 2423.72 2516.42 38.14 o 4 4 1 2137.45 2163.60 29.50 o 6 4 1 41.74 38.19 12.32 o 8 4 1 0.91 0.81 13.25 o -9 5 1 322.46 315.98 24.64 o -7 5 1 435.06 490.81 22.99 o -5 5 1 4.23 25.25 5.66 o -3 5 1 194.08 207.83 10.50 o -1 5 1 248.11 235.82 8.05 o 1 5 1 20320.02 20765.14 962.02 o 3 5 1 8410.72 8595.68 89.19 o 5 5 1 2.89 -3.11 5.06 o 7 5 1 243.13 258.13 17.53 o 9 5 1 71.33 63.84 13.51 o -8 6 1 129.00 131.45 15.82 o -6 6 1 1912.66 1884.21 67.72 o -4 6 1 1932.89 1837.82 45.16 o -2 6 1 42.23 39.72 4.91 o 0 6 1 1298.62 1418.35 19.65 o 2 6 1 1402.83 1414.42 54.70 o 4 6 1 3258.85 3225.75 46.20 o 6 6 1 24.37 13.02 7.16 o 8 6 1 4.48 8.02 21.26 o -9 7 1 32.33 17.41 18.47 o -7 7 1 502.24 494.60 53.71 o -5 7 1 594.16 592.96 22.30 o -3 7 1 44.95 56.06 6.24 o -1 7 1 2718.27 2797.53 50.00 o 1 7 1 3334.85 3459.78 33.90 o 3 7 1 2375.59 2439.94 32.10 o 5 7 1 28.28 25.32 8.67 o 7 7 1 686.21 748.88 28.96 o 9 7 1 8.95 19.32 10.57 o -8 8 1 4.37 14.86 9.28 o -6 8 1 0.02 6.36 12.71 o -4 8 1 818.42 820.26 21.06 o -2 8 1 5595.65 5593.46 47.51 o 0 8 1 41.78 49.48 12.23 o 2 8 1 1777.10 1860.91 27.68 o 4 8 1 550.12 503.63 20.15 o 6 8 1 40.78 33.26 8.99 o 8 8 1 5.32 -0.04 9.85 o -7 9 1 0.33 -17.19 17.19 o -5 9 1 204.83 184.76 14.22 o -3 9 1 529.42 494.84 16.52 o -1 9 1 61.05 47.52 6.54 o 1 9 1 429.93 478.45 14.73 o 3 9 1 553.83 563.79 17.65 o 5 9 1 153.13 115.51 13.21 o 7 9 1 89.08 108.39 14.03 o -8 10 1 63.24 68.97 24.50 o -6 10 1 76.18 69.04 14.00 o -4 10 1 1114.19 1073.64 29.94 o -2 10 1 169.31 187.57 16.75 o 0 10 1 1002.60 1021.12 22.36 o 2 10 1 993.88 1006.40 47.72 o 4 10 1 379.90 346.53 18.64 o 6 10 1 4.48 2.39 16.92 o 8 10 1 13.18 9.30 19.31 o -7 11 1 27.62 26.08 11.15 o -5 11 1 30.27 31.63 14.18 o -3 11 1 75.04 80.52 15.11 o -1 11 1 107.89 100.16 10.12 o 1 11 1 635.37 630.48 21.51 o 3 11 1 250.90 268.82 16.26 o 5 11 1 40.29 63.82 9.49 o 7 11 1 433.10 450.76 30.13 o -6 12 1 45.05 27.33 11.87 o -4 12 1 542.13 597.45 24.32 o -2 12 1 148.33 157.97 14.84 o 0 12 1 337.82 339.58 17.23 o 2 12 1 890.26 882.94 27.33 o 4 12 1 40.19 45.76 14.26 o 6 12 1 103.94 110.06 51.08 o -7 13 1 100.06 104.98 15.95 o -5 13 1 11.70 38.27 15.77 o -3 13 1 49.21 72.57 11.41 o -1 13 1 202.63 211.36 15.12 o 1 13 1 213.49 206.39 15.42 o 3 13 1 14.81 23.63 12.27 o 5 13 1 123.39 138.91 15.77 o 7 13 1 0.78 -5.80 22.06 o -6 14 1 19.44 27.06 12.27 o -4 14 1 107.57 96.80 13.12 o -2 14 1 96.13 87.37 12.60 o 0 14 1 120.47 117.92 12.75 o 2 14 1 682.49 656.15 26.39 o 4 14 1 82.25 67.94 13.52 o 6 14 1 0.07 -6.05 12.12 o -5 15 1 131.37 108.99 27.51 o -3 15 1 202.38 208.79 43.42 o -1 15 1 95.45 82.69 18.83 o 1 15 1 126.80 107.45 15.16 o 3 15 1 16.82 -3.97 14.09 o 5 15 1 0.59 -0.93 12.05 o -4 16 1 7.65 35.58 10.78 o -2 16 1 183.00 211.51 22.02 o 0 16 1 24.86 15.41 20.42 o 4 16 1 2.87 9.62 31.94 o -3 17 1 75.70 84.58 14.66 o -1 17 1 30.06 22.06 16.30 o 1 17 1 115.46 94.97 16.04 o 3 17 1 0.09 -16.83 16.83 o -2 18 1 3.29 -7.78 12.25 o 0 18 1 62.78 18.34 28.97 o 2 18 1 138.88 125.82 17.49 o -10 0 2 3.96 -3.10 18.25 o -8 0 2 121.66 140.71 20.65 o -6 0 2 400.60 413.92 20.74 o -4 0 2 5459.28 5314.40 58.26 o -2 0 2 9444.39 9375.43 72.24 o 0 0 2 33250.76 37619.30 355.32 o 2 0 2 400.27 436.65 14.01 o 4 0 2 2254.39 2482.79 43.10 o 6 0 2 863.25 830.94 35.38 o 8 0 2 375.06 390.56 32.08 o -9 1 2 119.78 112.23 14.47 o -7 1 2 11.59 7.76 8.14 o -5 1 2 509.91 535.23 15.17 o -3 1 2 1026.19 1098.42 16.51 o -1 1 2 1087.64 985.52 33.90 o 1 1 2 2137.92 2001.88 17.41 o 3 1 2 4.81 8.18 4.12 o 5 1 2 2175.53 2124.44 32.09 o 7 1 2 293.08 268.54 17.49 o 9 1 2 34.70 12.73 14.34 o -10 2 2 6.97 11.70 10.90 o -8 2 2 8.61 13.71 8.05 o -6 2 2 256.80 258.86 24.81 o -4 2 2 4.14 11.72 4.34 o -2 2 2 22704.77 22804.50 400.75 o 0 2 2 19807.45 18694.48 65.42 o 2 2 2 4781.95 5056.24 52.85 o 4 2 2 276.56 307.27 11.69 o 6 2 2 192.14 170.60 16.97 o 8 2 2 483.82 480.75 25.28 o -9 3 2 129.21 120.06 23.83 o -7 3 2 3.46 -2.24 11.56 o -5 3 2 427.22 415.77 14.98 o -3 3 2 276.81 274.79 10.15 o -1 3 2 6.76 4.63 9.88 o 1 3 2 3329.31 3554.36 26.12 o 3 3 2 3002.58 2690.16 29.49 o 5 3 2 1812.35 1741.30 29.94 o 7 3 2 338.90 332.26 19.73 o 9 3 2 2.18 5.37 10.91 o -10 4 2 2.74 8.76 18.34 o -8 4 2 62.56 63.32 17.76 o -6 4 2 391.79 412.48 23.04 o -4 4 2 12879.33 13084.73 194.31 o -2 4 2 15.44 13.75 3.82 o 0 4 2 124.65 112.51 6.47 o 2 4 2 12.34 17.53 4.29 o 4 4 2 1360.13 1263.34 23.50 o 6 4 2 68.01 54.18 10.24 o 8 4 2 8.94 6.30 10.80 o -9 5 2 24.39 30.99 11.48 o -7 5 2 60.95 57.10 9.99 o -5 5 2 370.37 351.31 14.13 o -3 5 2 1348.11 1275.14 20.87 o -1 5 2 16.60 0.57 4.44 o 1 5 2 3152.63 3185.94 93.89 o 3 5 2 954.01 1028.22 19.85 o 5 5 2 1481.27 1594.57 33.47 o 7 5 2 5.58 9.89 16.70 o 9 5 2 62.93 62.46 12.92 o -8 6 2 24.96 9.66 11.92 o -6 6 2 1093.36 1065.67 29.44 o -4 6 2 2719.84 2589.25 33.94 o -2 6 2 587.71 592.31 14.23 o 0 6 2 6705.55 6492.38 58.76 o 2 6 2 99.63 105.58 16.22 o 4 6 2 17.09 14.26 5.28 o 6 6 2 218.89 188.59 23.08 o 8 6 2 56.79 68.66 12.47 o -9 7 2 11.52 -1.05 11.43 o -7 7 2 263.05 248.67 48.30 o -5 7 2 6.53 12.89 16.39 o -3 7 2 627.81 696.39 17.43 o -1 7 2 1234.30 1212.14 20.21 o 1 7 2 1929.94 2088.63 39.94 o 3 7 2 205.51 167.52 9.58 o 5 7 2 684.19 689.51 26.20 o 7 7 2 13.65 16.66 10.63 o -8 8 2 172.28 177.08 27.42 o -6 8 2 320.12 326.58 19.23 o -4 8 2 192.75 188.33 11.06 o -2 8 2 1109.63 1306.00 37.35 o 0 8 2 538.65 576.31 15.45 o 2 8 2 142.57 139.26 19.72 o 4 8 2 688.69 622.82 30.01 o 6 8 2 160.40 172.68 15.06 o 8 8 2 2.86 -0.22 10.68 o -9 9 2 1.81 10.20 10.50 o -7 9 2 3.78 10.84 8.69 o -5 9 2 570.70 552.36 36.92 o -3 9 2 11.27 14.71 5.45 o -1 9 2 1279.38 1247.18 25.25 o 1 9 2 402.01 393.94 16.97 o 3 9 2 3501.42 3512.98 49.00 o 5 9 2 5058.51 5096.38 67.17 o 7 9 2 4.86 6.73 14.13 o -8 10 2 0.51 13.44 12.18 o -6 10 2 160.82 183.86 15.63 o -4 10 2 39.83 50.90 8.48 o -2 10 2 993.60 974.73 23.35 o 0 10 2 2660.11 2680.26 36.49 o 2 10 2 426.25 407.12 17.45 o 4 10 2 149.48 147.91 14.09 o 6 10 2 1.62 14.09 6.26 o 8 10 2 15.83 38.19 17.19 o -7 11 2 4.51 13.72 12.40 o -5 11 2 516.08 593.32 26.41 o -3 11 2 486.64 494.51 20.93 o -1 11 2 173.29 189.24 13.16 o 1 11 2 199.52 199.12 20.03 o 3 11 2 615.31 641.08 23.44 o 5 11 2 32.23 15.51 11.55 o 7 11 2 6.36 -1.60 12.46 o -6 12 2 131.08 173.89 18.65 o -4 12 2 0.03 3.37 8.75 o -2 12 2 1316.68 1273.24 32.65 o 0 12 2 937.92 912.49 35.69 o 2 12 2 119.33 131.21 14.00 o 4 12 2 51.29 46.85 12.05 o 6 12 2 50.86 41.69 14.54 o -7 13 2 15.13 19.66 10.52 o -5 13 2 0.22 14.03 8.87 o -3 13 2 61.06 58.59 9.49 o -1 13 2 419.33 450.45 21.16 o 1 13 2 413.31 407.88 22.07 o 3 13 2 23.34 28.94 12.85 o 5 13 2 152.10 148.08 15.71 o -6 14 2 38.84 41.53 12.08 o -4 14 2 73.86 83.64 12.05 o -2 14 2 215.82 210.59 16.71 o 0 14 2 1.96 3.44 8.74 o 2 14 2 122.01 122.57 29.82 o 4 14 2 176.05 182.19 30.84 o 6 14 2 225.74 239.96 20.21 o -5 15 2 0.00 -4.46 12.69 o -3 15 2 103.88 141.20 36.73 o -1 15 2 7.54 -1.38 11.81 o 1 15 2 0.59 -0.96 10.24 o 3 15 2 11.46 3.62 12.80 o 5 15 2 17.00 -12.69 12.69 o -4 16 2 87.74 76.63 18.78 o -2 16 2 63.42 64.50 12.91 o 0 16 2 215.78 206.15 18.04 o 2 16 2 249.38 245.36 19.56 o 4 16 2 251.06 283.53 23.04 o -3 17 2 67.88 80.70 14.26 o -1 17 2 131.55 134.72 16.12 o 1 17 2 51.93 62.91 19.76 o 3 17 2 29.98 61.89 13.03 o -2 18 2 9.27 6.81 14.18 o 0 18 2 79.94 79.99 19.63 o 2 18 2 65.87 64.94 20.51 o -9 1 3 122.73 118.94 13.94 o -7 1 3 476.64 503.37 39.44 o -5 1 3 314.63 336.38 21.54 o -3 1 3 2879.71 3007.64 27.87 o -1 1 3 1623.68 1670.78 21.86 o 1 1 3 13488.98 12976.20 65.29 o 3 1 3 8674.47 8640.63 59.88 o 5 1 3 1464.83 1560.25 37.31 o 7 1 3 5.91 14.01 7.53 o 9 1 3 30.19 62.75 14.84 o -10 2 3 19.31 33.58 10.03 o -8 2 3 92.33 98.64 11.87 o -6 2 3 0.29 -1.64 8.11 o -4 2 3 6663.40 6528.31 47.29 o -2 2 3 18757.12 18764.21 82.42 o 0 2 3 5502.04 5316.98 34.24 o 2 2 3 243.66 292.48 9.50 o 4 2 3 3424.73 3187.10 36.83 o 6 2 3 1720.20 1745.28 37.51 o 8 2 3 119.89 126.81 15.77 o -9 3 3 5.60 26.62 8.25 o -7 3 3 73.94 90.12 10.46 o -5 3 3 1433.16 1312.92 24.44 o -3 3 3 52.44 34.23 5.27 o -1 3 3 2219.80 2445.96 22.36 o 1 3 3 1280.00 1282.62 17.37 o 3 3 3 120.44 135.40 16.66 o 5 3 3 33.96 37.08 7.90 o 7 3 3 175.55 159.25 15.32 o 9 3 3 4.09 15.94 11.57 o -10 4 3 0.02 -3.19 23.04 o -8 4 3 82.12 92.85 22.15 o -6 4 3 0.19 13.66 6.70 o -4 4 3 9951.88 10177.42 194.75 o -2 4 3 4152.84 4199.25 33.18 o 0 4 3 2378.78 2366.97 33.08 o 2 4 3 1825.94 1788.90 30.79 o 4 4 3 2360.05 2239.61 48.20 o 6 4 3 1246.05 1247.35 74.19 o 8 4 3 227.53 249.29 19.48 o -9 5 3 31.13 37.52 11.56 o -7 5 3 229.71 208.78 14.88 o -5 5 3 234.49 244.69 11.90 o -3 5 3 2355.83 2530.06 29.70 o -1 5 3 291.80 259.36 14.05 o 1 5 3 9675.51 9612.92 82.71 o 3 5 3 4690.42 4567.76 54.10 o 5 5 3 22.84 32.28 7.29 o 7 5 3 218.89 212.31 16.62 o 9 5 3 1.00 12.58 31.58 o -8 6 3 0.01 -1.36 10.36 o -6 6 3 1222.56 1273.35 32.10 o -4 6 3 1837.79 1953.69 30.10 o -2 6 3 407.11 445.23 13.10 o 0 6 3 436.55 519.23 13.25 o 2 6 3 155.46 133.78 7.95 o 4 6 3 289.80 239.50 18.48 o 6 6 3 36.12 28.79 11.25 o 8 6 3 1.63 -2.84 12.47 o -9 7 3 0.51 11.87 13.73 o -7 7 3 153.53 184.74 15.37 o -5 7 3 6.34 11.29 6.03 o -3 7 3 809.40 860.89 19.25 o -1 7 3 9231.19 9580.00 148.62 o 1 7 3 7276.85 7168.86 54.05 o 3 7 3 5240.83 5653.06 171.74 o 5 7 3 8.82 -7.80 9.92 o 7 7 3 3.07 4.51 10.59 o -8 8 3 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