#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226242.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_2226242_Fobs loop_ _publ_author_name 'Hou, Rui-Bin' 'Li, Bao' 'Yin, Bing-Zhu' 'Wu, Li-Xin' _publ_section_title ; 4,6,7,9,10,12,13,15,16,18-Decahydro-1,3-dithiolo[4,5-l][1,4,7,10,15]trioxadithiacycloheptadecine-2-thione ; _journal_coeditor_code NK2030 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1335 _journal_volume 66 _journal_year 2010 _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 110.894 _cell_angle_gamma 90.000 _cell_length_a 14.0397 _cell_length_b 13.6155 _cell_length_c 10.0041 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file nk2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ybdx-8 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.89 _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 5630.00 5630.63 178.35 o 4 0 0 22416.28 20792.08 2176.07 o 6 0 0 9696.96 9594.67 577.02 o 8 0 0 2346.48 2271.73 46.17 o 10 0 0 1409.34 1485.02 33.50 o 12 0 0 254.96 263.45 11.17 o 14 0 0 428.17 459.90 17.50 o 16 0 0 124.92 121.01 11.17 o 3 1 0 27717.08 26314.29 867.67 o 5 1 0 168.94 212.80 3.28 o 7 1 0 574.58 564.22 6.73 o 9 1 0 8.41 12.32 0.53 o 11 1 0 910.51 889.49 19.32 o 13 1 0 0.17 -1.61 3.09 o 15 1 0 14.71 16.63 5.34 o 0 2 0 9.04 8.45 1.21 o 2 2 0 15355.71 15411.03 319.58 o 4 2 0 88.48 114.70 2.14 o 6 2 0 439.79 439.62 7.53 o 8 2 0 19.36 29.90 1.51 o 10 2 0 0.56 9.91 4.43 o 12 2 0 304.09 298.85 13.69 o 14 2 0 267.12 269.58 11.55 o 16 2 0 4.05 4.29 7.39 o 1 3 0 3091.88 3024.66 65.64 o 3 3 0 603.60 637.96 11.11 o 5 3 0 1252.30 1222.23 12.62 o 7 3 0 829.45 776.68 12.64 o 9 3 0 1411.95 1385.00 13.10 o 11 3 0 12.65 13.88 1.13 o 13 3 0 98.12 104.10 7.98 o 15 3 0 23.67 18.88 4.55 o 0 4 0 9486.83 9296.86 227.38 o 2 4 0 1425.39 1466.08 15.64 o 4 4 0 906.14 846.32 6.32 o 6 4 0 1093.74 983.92 6.76 o 8 4 0 612.74 635.21 7.67 o 10 4 0 159.44 139.85 2.75 o 12 4 0 159.01 147.39 6.10 o 14 4 0 145.90 142.05 4.29 o 16 4 0 11.01 11.63 4.64 o 1 5 0 8206.94 8156.71 120.35 o 3 5 0 535.53 439.69 6.88 o 5 5 0 429.82 373.79 3.59 o 7 5 0 68.90 107.40 2.06 o 9 5 0 573.29 535.22 4.52 o 11 5 0 137.53 150.41 4.80 o 13 5 0 0.62 4.65 2.30 o 15 5 0 0.04 5.16 3.77 o 0 6 0 14822.49 14549.97 480.57 o 2 6 0 872.72 883.63 9.02 o 4 6 0 248.63 225.46 2.09 o 6 6 0 67.94 70.43 2.61 o 8 6 0 3916.88 4100.27 41.74 o 10 6 0 1621.34 1627.69 12.96 o 12 6 0 8.30 9.05 1.54 o 14 6 0 223.76 232.35 5.79 o 16 6 0 66.13 70.01 8.15 o 1 7 0 125.56 132.50 4.41 o 3 7 0 1394.86 1370.72 15.19 o 5 7 0 744.67 809.46 11.66 o 7 7 0 1138.04 1138.56 11.10 o 9 7 0 508.63 521.93 4.61 o 11 7 0 763.95 725.47 9.05 o 13 7 0 148.41 169.80 4.24 o 15 7 0 5.54 2.72 7.24 o 0 8 0 1999.41 1708.02 41.34 o 2 8 0 3180.64 3123.05 35.50 o 4 8 0 406.61 372.06 3.87 o 6 8 0 3210.33 3024.34 29.62 o 8 8 0 618.50 583.87 5.81 o 10 8 0 922.87 971.67 9.05 o 12 8 0 854.83 881.48 11.93 o 14 8 0 1.33 -1.61 1.61 o 1 9 0 1970.10 1941.52 47.78 o 3 9 0 459.85 481.80 5.51 o 5 9 0 202.29 176.46 3.75 o 7 9 0 386.13 406.41 4.59 o 9 9 0 2490.09 2324.83 20.79 o 11 9 0 87.33 87.82 2.25 o 13 9 0 259.92 260.79 5.29 o 0 10 0 316.81 292.11 10.86 o 2 10 0 32.80 10.85 1.11 o 4 10 0 225.40 220.20 4.01 o 6 10 0 203.92 182.21 4.33 o 8 10 0 512.62 513.40 5.69 o 10 10 0 168.42 168.10 2.59 o 12 10 0 58.66 40.14 2.62 o 14 10 0 9.82 6.41 2.10 o 1 11 0 346.20 314.11 13.33 o 3 11 0 42.10 60.68 2.91 o 5 11 0 0.08 -0.40 1.22 o 7 11 0 2.04 2.90 1.32 o 9 11 0 197.66 207.70 5.85 o 11 11 0 2.62 2.78 1.00 o 13 11 0 34.42 37.26 2.57 o 0 12 0 136.16 117.94 6.79 o 2 12 0 3.90 6.10 2.14 o 4 12 0 92.40 91.24 2.93 o 6 12 0 28.15 32.67 1.89 o 8 12 0 435.22 464.94 6.01 o 10 12 0 81.07 84.43 3.16 o 12 12 0 3.95 -0.51 2.67 o 1 13 0 49.36 58.29 3.63 o 3 13 0 47.85 47.97 3.96 o 5 13 0 528.10 539.41 7.56 o 7 13 0 383.25 372.23 5.60 o 9 13 0 21.91 19.22 2.06 o 11 13 0 131.22 148.17 12.59 o 0 14 0 213.99 212.63 9.35 o 2 14 0 305.08 323.49 10.76 o 4 14 0 44.01 36.41 1.55 o 6 14 0 140.00 144.97 3.58 o 8 14 0 100.39 93.24 3.83 o 10 14 0 151.90 146.54 8.20 o 1 15 0 1401.22 1391.67 21.92 o 3 15 0 88.90 95.16 12.24 o 5 15 0 149.91 156.43 5.53 o 7 15 0 17.71 22.75 2.84 o 9 15 0 182.71 157.09 5.88 o 0 16 0 916.97 984.06 23.79 o 2 16 0 651.38 641.70 11.84 o 4 16 0 320.10 339.88 9.33 o 6 16 0 63.36 74.62 4.88 o 1 17 0 164.28 162.29 8.72 o 3 17 0 322.21 351.96 9.45 o -17 1 1 32.68 34.29 5.87 o -15 1 1 3.62 1.67 6.29 o -13 1 1 551.44 577.32 15.21 o -11 1 1 84.71 53.29 1.92 o -9 1 1 4155.88 4069.09 68.57 o -7 1 1 6515.20 7083.93 120.47 o -5 1 1 1215.38 1232.91 9.21 o -3 1 1 14361.74 15035.12 235.40 o 1 1 1 14240.09 15179.57 168.53 o 3 1 1 1605.81 1531.78 8.77 o 5 1 1 628.40 701.11 7.04 o 7 1 1 1940.29 2039.70 15.65 o 9 1 1 3039.69 2945.14 32.14 o 11 1 1 13.27 16.19 3.73 o 13 1 1 232.43 242.67 10.51 o 15 1 1 83.22 98.19 13.28 o -16 2 1 1.57 4.15 3.91 o -14 2 1 48.14 45.20 5.43 o -12 2 1 830.62 858.16 8.87 o -10 2 1 415.63 419.19 6.74 o -8 2 1 3497.11 3709.67 35.22 o -6 2 1 5052.02 5103.22 53.58 o -4 2 1 3951.79 3906.49 47.54 o -2 2 1 5271.73 5564.36 59.84 o 0 2 1 844.90 853.01 12.22 o 2 2 1 12189.43 13656.46 146.62 o 4 2 1 128.28 94.44 1.53 o 6 2 1 168.18 193.27 3.69 o 8 2 1 88.10 88.22 1.55 o 10 2 1 747.62 730.37 11.73 o 12 2 1 351.75 403.68 10.74 o 14 2 1 91.92 95.46 7.98 o 16 2 1 7.17 9.22 6.19 o -17 3 1 6.21 8.19 4.55 o -15 3 1 27.22 26.78 5.45 o -13 3 1 185.63 202.69 6.91 o -11 3 1 1428.92 1351.39 16.97 o -9 3 1 2176.45 2196.30 25.02 o -7 3 1 25.04 5.78 0.94 o -5 3 1 17586.88 18761.54 330.38 o -3 3 1 1258.51 1379.15 18.95 o -1 3 1 982.63 971.80 10.11 o 1 3 1 14265.53 16039.37 214.18 o 3 3 1 4338.69 4060.62 50.91 o 5 3 1 659.79 605.12 3.73 o 7 3 1 3863.75 3817.67 33.16 o 9 3 1 66.58 80.55 2.40 o 11 3 1 532.47 503.23 10.32 o 13 3 1 497.03 491.27 11.55 o 15 3 1 3.36 -0.66 3.48 o -16 4 1 363.09 401.07 15.68 o -14 4 1 36.15 35.90 2.78 o -12 4 1 4.33 5.15 1.07 o -10 4 1 522.91 541.67 7.33 o -8 4 1 4315.64 4293.10 43.56 o -6 4 1 6550.86 6942.09 77.00 o -4 4 1 107.09 109.95 4.36 o -2 4 1 233.50 270.92 4.57 o 0 4 1 11826.47 12254.77 181.86 o 2 4 1 7835.67 8827.12 104.03 o 4 4 1 109.42 105.91 1.96 o 6 4 1 4.64 3.56 0.61 o 8 4 1 174.52 162.38 2.91 o 10 4 1 1677.51 1583.57 16.24 o 12 4 1 341.80 364.65 4.79 o 14 4 1 129.14 132.48 9.35 o 16 4 1 2.88 6.30 4.42 o -15 5 1 147.47 157.52 10.71 o -13 5 1 0.40 2.30 1.64 o -11 5 1 48.51 51.24 2.45 o -9 5 1 1075.89 1046.40 8.02 o -7 5 1 4086.54 4049.49 51.05 o -5 5 1 586.85 448.04 4.67 o -3 5 1 774.80 942.12 10.95 o -1 5 1 0.41 2.66 1.34 o 1 5 1 19901.34 20562.66 305.90 o 3 5 1 1369.38 1352.08 9.14 o 5 5 1 2512.33 2418.55 17.44 o 7 5 1 876.72 843.45 7.45 o 9 5 1 1294.84 1229.14 12.18 o 11 5 1 253.46 265.33 3.99 o 13 5 1 64.59 56.32 3.27 o 15 5 1 75.63 95.61 6.82 o -16 6 1 0.22 0.91 4.22 o -14 6 1 66.49 68.51 3.09 o -12 6 1 7.37 9.54 1.98 o -10 6 1 49.89 47.48 1.16 o -8 6 1 330.57 329.70 6.51 o -6 6 1 60.27 64.77 2.00 o -4 6 1 157.74 164.21 2.12 o -2 6 1 9613.76 10589.04 177.35 o 0 6 1 6648.04 7056.40 88.17 o 2 6 1 2459.83 2719.58 27.86 o 4 6 1 4282.02 4438.63 36.48 o 6 6 1 271.22 293.47 2.83 o 8 6 1 19.40 23.32 0.84 o 10 6 1 281.28 275.28 4.92 o 12 6 1 121.93 118.97 3.79 o 14 6 1 13.14 13.29 4.06 o -15 7 1 4.49 3.47 1.84 o -13 7 1 64.38 61.98 4.36 o -11 7 1 187.81 186.16 6.94 o -9 7 1 405.14 392.97 3.92 o -7 7 1 789.25 819.18 7.16 o -5 7 1 132.47 95.70 1.96 o -3 7 1 5637.59 5457.50 138.29 o -1 7 1 69.19 53.55 5.43 o 1 7 1 50.25 79.99 3.49 o 3 7 1 4036.10 3837.62 35.25 o 5 7 1 681.72 693.76 6.16 o 7 7 1 8.44 7.65 0.87 o 9 7 1 965.53 932.85 7.76 o 11 7 1 19.01 17.25 1.84 o 13 7 1 19.30 11.05 1.74 o 15 7 1 1.37 0.53 3.12 o -14 8 1 123.81 121.78 3.77 o -12 8 1 93.04 74.71 1.33 o -10 8 1 1.53 2.10 1.17 o -8 8 1 14.12 20.72 1.51 o -6 8 1 401.39 388.90 5.17 o -4 8 1 227.87 212.93 2.37 o -2 8 1 541.65 504.65 13.15 o 0 8 1 3318.44 3869.48 117.70 o 2 8 1 288.51 289.58 3.14 o 4 8 1 82.60 63.96 2.39 o 6 8 1 340.35 314.09 5.27 o 8 8 1 23.99 30.68 1.33 o 10 8 1 25.07 26.39 2.61 o 12 8 1 140.29 129.73 3.90 o 14 8 1 29.85 23.84 2.11 o -15 9 1 0.09 4.73 2.51 o -13 9 1 146.27 195.04 4.60 o -11 9 1 229.14 228.76 2.99 o -9 9 1 13.94 11.59 1.21 o -7 9 1 101.57 122.79 3.01 o -5 9 1 406.03 364.36 5.45 o -3 9 1 1234.34 1125.76 10.44 o -1 9 1 4365.60 4682.56 132.49 o 1 9 1 1560.48 1535.32 18.12 o 3 9 1 2473.34 2408.32 24.74 o 5 9 1 1704.55 1595.16 20.39 o 7 9 1 4.15 3.99 1.10 o 9 9 1 76.83 94.28 2.47 o 11 9 1 33.93 31.72 2.56 o 13 9 1 21.75 19.37 2.82 o -14 10 1 13.36 16.06 8.48 o -12 10 1 42.82 45.40 6.92 o -10 10 1 97.53 92.63 3.35 o -8 10 1 855.64 819.01 13.40 o -6 10 1 250.34 259.06 7.20 o -4 10 1 933.84 919.39 14.59 o -2 10 1 7.20 2.14 2.50 o 0 10 1 8031.09 7507.13 144.68 o 2 10 1 4756.88 4492.43 77.92 o 4 10 1 2653.78 2535.72 41.20 o 6 10 1 912.24 855.95 11.58 o 8 10 1 56.53 54.94 3.14 o 10 10 1 220.13 209.98 3.19 o 12 10 1 50.63 69.31 4.09 o -13 11 1 3.16 3.24 2.29 o -11 11 1 0.00 -0.01 1.09 o -9 11 1 162.05 159.53 5.70 o -7 11 1 486.83 487.87 7.48 o -5 11 1 9.37 2.84 1.56 o -3 11 1 161.30 135.68 3.34 o -1 11 1 821.22 812.00 11.67 o 1 11 1 5415.85 5306.75 82.64 o 3 11 1 1092.42 982.82 21.47 o 5 11 1 863.26 828.53 12.06 o 7 11 1 286.13 309.47 5.42 o 9 11 1 161.65 182.14 4.78 o 11 11 1 105.37 98.63 7.74 o -12 12 1 1.19 2.02 3.65 o -10 12 1 114.55 120.15 3.41 o -8 12 1 72.26 90.26 5.54 o -6 12 1 318.14 327.34 5.55 o -4 12 1 611.76 609.95 7.13 o -2 12 1 743.98 704.81 8.45 o 0 12 1 8.79 16.37 2.96 o 2 12 1 145.04 140.67 7.12 o 4 12 1 452.26 460.32 8.41 o 6 12 1 139.85 167.68 3.66 o 8 12 1 110.19 112.58 2.94 o 10 12 1 2.12 3.43 1.69 o -11 13 1 70.11 85.84 3.96 o -9 13 1 152.42 162.67 3.54 o -7 13 1 190.61 173.37 3.97 o -5 13 1 463.29 481.77 11.85 o -3 13 1 50.25 51.51 5.20 o -1 13 1 0.17 1.96 2.14 o 1 13 1 9.50 2.16 2.54 o 3 13 1 190.85 168.36 5.14 o 5 13 1 6.81 4.36 2.03 o 7 13 1 22.70 23.77 2.31 o 9 13 1 79.20 78.18 2.63 o -10 14 1 46.78 49.90 3.51 o -8 14 1 515.27 534.25 8.22 o -6 14 1 169.17 177.51 4.51 o -4 14 1 89.71 91.13 4.70 o -2 14 1 368.12 403.71 8.46 o 0 14 1 98.16 98.59 5.34 o 2 14 1 0.30 5.57 2.49 o 4 14 1 82.82 82.77 4.49 o 6 14 1 2.89 1.44 1.86 o 8 14 1 27.98 26.68 2.73 o -9 15 1 0.89 0.34 1.65 o -7 15 1 2.36 6.93 2.54 o -5 15 1 10.60 10.89 2.97 o -3 15 1 27.70 29.40 3.52 o -1 15 1 96.05 106.90 11.26 o 1 15 1 36.07 39.46 4.27 o 3 15 1 45.95 43.62 3.94 o 5 15 1 3.72 2.38 2.41 o 7 15 1 0.77 3.03 2.26 o -6 16 1 18.66 23.78 3.67 o -4 16 1 0.98 2.76 2.79 o -2 16 1 39.36 44.71 4.02 o 0 16 1 279.54 329.69 14.94 o 2 16 1 161.66 171.27 12.20 o 4 16 1 49.93 59.37 4.65 o 6 16 1 51.31 52.91 4.99 o -5 17 1 100.04 101.74 7.17 o -3 17 1 4.44 5.83 3.33 o -1 17 1 10.43 7.10 3.84 o 1 17 1 75.42 77.10 13.98 o 3 17 1 40.10 32.97 4.01 o -16 0 2 1013.46 1050.77 33.19 o -14 0 2 205.75 207.01 11.47 o -12 0 2 622.93 513.62 11.17 o -10 0 2 165.28 121.38 2.90 o -8 0 2 89.41 81.29 4.07 o -6 0 2 9957.34 10612.69 419.76 o -4 0 2 4444.13 4531.99 65.92 o -2 0 2 1825.32 1898.92 28.06 o 0 0 2 35549.51 35843.61 1163.90 o 2 0 2 37879.81 38733.91 925.58 o 4 0 2 20231.41 22828.93 443.52 o 6 0 2 8847.18 9815.47 190.17 o 8 0 2 3696.55 3931.68 45.80 o 10 0 2 1.70 2.39 3.09 o 12 0 2 55.29 61.56 7.24 o 14 0 2 35.80 25.35 6.94 o -17 1 2 119.04 120.65 17.50 o -15 1 2 384.66 403.91 11.83 o -13 1 2 261.55 258.77 4.33 o -11 1 2 335.21 347.82 2.86 o -9 1 2 60.17 61.46 1.80 o -7 1 2 2172.19 2221.69 19.12 o -5 1 2 342.03 320.69 9.47 o -3 1 2 251.50 209.92 3.04 o -1 1 2 5482.31 5401.75 59.14 o 1 1 2 31290.83 31962.69 572.56 o 3 1 2 6320.58 7008.32 59.88 o 5 1 2 6945.83 7152.10 64.12 o 7 1 2 1886.11 1847.03 13.78 o 9 1 2 80.81 94.04 3.24 o 11 1 2 80.57 84.43 11.17 o 13 1 2 17.33 19.38 5.34 o 15 1 2 38.40 47.51 6.29 o -16 2 2 9.91 10.77 4.25 o -14 2 2 710.92 685.89 12.73 o -12 2 2 634.46 682.52 9.08 o -10 2 2 708.85 716.20 7.43 o -8 2 2 951.64 995.66 7.72 o -6 2 2 1375.62 1557.19 12.24 o -4 2 2 14738.78 15611.68 255.64 o -2 2 2 39556.16 39229.33 948.26 o 0 2 2 539.20 511.70 6.52 o 2 2 2 1324.66 1333.58 8.12 o 4 2 2 6573.30 6686.32 57.41 o 6 2 2 68.88 65.75 0.99 o 8 2 2 569.19 548.35 4.55 o 10 2 2 469.35 427.54 9.49 o 12 2 2 194.77 199.67 7.86 o 14 2 2 14.98 23.97 5.88 o -17 3 2 83.41 77.40 10.86 o -15 3 2 140.15 129.44 8.24 o -13 3 2 13.30 12.02 1.91 o -11 3 2 26.76 21.54 1.35 o -9 3 2 207.56 164.80 1.85 o -7 3 2 4101.46 4148.73 44.45 o -5 3 2 548.58 514.70 6.71 o -3 3 2 12073.93 12364.32 184.43 o -1 3 2 5429.56 5617.09 64.14 o 1 3 2 946.92 925.63 6.26 o 3 3 2 58.47 52.33 1.02 o 5 3 2 1025.22 1030.51 6.74 o 7 3 2 70.12 57.37 2.83 o 9 3 2 356.45 332.12 3.44 o 11 3 2 114.59 99.73 4.88 o 13 3 2 39.49 47.59 5.58 o 15 3 2 7.61 9.92 5.80 o -16 4 2 100.28 116.82 7.39 o -14 4 2 12.67 12.59 2.02 o -12 4 2 431.16 463.26 29.53 o -10 4 2 1034.05 1015.58 9.82 o -8 4 2 1240.70 1181.90 15.07 o -6 4 2 1840.23 1749.99 15.29 o -4 4 2 3339.07 3210.54 32.22 o -2 4 2 8450.19 9202.74 139.86 o 0 4 2 45.47 60.26 1.69 o 2 4 2 612.46 589.76 3.83 o 4 4 2 2021.15 2001.15 13.47 o 6 4 2 4.62 2.46 0.66 o 8 4 2 528.04 529.59 5.36 o 10 4 2 588.91 585.69 11.19 o 12 4 2 123.21 116.57 3.13 o 14 4 2 14.65 2.60 4.74 o -17 5 2 122.78 139.44 7.97 o -15 5 2 405.57 400.92 16.81 o -13 5 2 66.66 84.15 7.46 o -11 5 2 396.74 381.92 6.11 o -9 5 2 109.84 110.45 2.69 o -7 5 2 2210.04 2291.45 27.43 o -5 5 2 37.01 38.31 1.30 o -3 5 2 2.76 11.20 1.80 o -1 5 2 1681.18 1869.62 14.87 o 1 5 2 5932.68 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