#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222287.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_2222287_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-Hexahydro-1,3-dithiolo[4,5-f][1,4,9]oxadithiacycloundecine-2-thione ; _journal_coeditor_code CV2573 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1710 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.100 _cell_angle_beta 106.581 _cell_angle_gamma 112.736 _cell_length_a 8.3425 _cell_length_b 8.9611 _cell_length_c 9.8199 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file cv2573Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ybdx09-5 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.87 _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' 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 0 431.52 485.50 3.60 o 3 0 0 77.13 61.07 0.79 o 4 0 0 1536.77 1674.93 20.50 o 5 0 0 531.04 549.41 7.70 o 6 0 0 151.35 154.32 1.83 o 7 0 0 5.43 7.93 1.02 o 8 0 0 0.49 0.76 0.46 o 9 0 0 38.84 37.47 1.37 o -9 1 0 23.78 25.18 1.48 o -8 1 0 51.62 57.09 1.73 o -7 1 0 38.62 34.67 1.21 o -6 1 0 9.75 9.63 1.21 o -5 1 0 156.27 180.36 1.94 o -4 1 0 166.72 138.93 1.01 o -3 1 0 2989.80 3279.54 40.23 o -2 1 0 4553.67 4933.63 68.09 o 1 1 0 6107.84 6315.97 95.47 o 2 1 0 3706.83 4115.75 54.36 o 3 1 0 4.63 8.11 0.56 o 4 1 0 1300.79 1288.29 14.67 o 5 1 0 350.84 344.00 3.76 o 6 1 0 15.09 18.96 0.61 o 7 1 0 132.55 123.52 1.76 o 8 1 0 0.07 0.53 0.43 o -9 2 0 10.21 9.75 1.07 o -8 2 0 226.22 220.00 2.81 o -7 2 0 35.42 38.61 2.54 o -6 2 0 965.65 954.24 12.58 o -5 2 0 1425.75 1503.02 21.34 o -4 2 0 33.99 38.03 0.39 o -3 2 0 1610.64 1747.51 35.01 o -1 2 0 80.58 64.02 1.02 o 0 2 0 8344.31 8130.01 155.03 o 1 2 0 137.54 115.04 1.83 o 2 2 0 1.21 0.59 0.26 o 3 2 0 106.13 119.83 3.76 o 4 2 0 8.97 10.08 0.62 o 5 2 0 109.07 112.79 1.33 o 6 2 0 32.81 37.71 1.23 o 7 2 0 1.74 3.46 1.39 o 8 2 0 4.04 3.68 0.67 o -10 3 0 0.34 -0.17 1.49 o -9 3 0 89.19 82.99 2.40 o -8 3 0 0.04 0.66 0.78 o -7 3 0 86.88 81.17 1.94 o -6 3 0 1124.39 1170.31 25.69 o -5 3 0 287.57 260.08 16.05 o -4 3 0 93.40 109.75 3.78 o -3 3 0 710.14 735.06 12.68 o -2 3 0 1020.42 1029.00 18.79 o -1 3 0 362.77 322.41 2.80 o 0 3 0 20.36 26.74 2.41 o 1 3 0 780.59 728.76 7.52 o 2 3 0 2.19 2.09 0.29 o 3 3 0 57.06 51.89 0.80 o 4 3 0 798.39 790.15 9.44 o 5 3 0 112.35 111.77 1.37 o 6 3 0 2.22 1.36 0.52 o 7 3 0 15.14 17.34 0.85 o -10 4 0 61.83 62.83 2.31 o -9 4 0 1.70 2.02 0.95 o -8 4 0 291.25 281.51 6.90 o -7 4 0 0.95 2.93 0.78 o -6 4 0 492.93 480.32 8.80 o -5 4 0 15.14 13.05 0.78 o -4 4 0 3.72 4.83 1.20 o -3 4 0 147.47 160.15 2.73 o -2 4 0 217.40 218.51 2.02 o -1 4 0 143.39 160.76 1.73 o 0 4 0 521.89 497.67 4.76 o 1 4 0 777.23 746.01 7.90 o 2 4 0 42.22 45.96 0.89 o 3 4 0 45.49 44.61 0.91 o 4 4 0 3.28 3.03 0.51 o 5 4 0 130.50 117.83 1.58 o 6 4 0 40.86 43.34 1.73 o 7 4 0 0.01 0.30 0.70 o -10 5 0 0.57 1.84 0.82 o -9 5 0 371.16 371.60 9.71 o -8 5 0 1.74 2.02 0.83 o -7 5 0 128.46 123.66 5.18 o -6 5 0 272.33 286.71 7.37 o -5 5 0 591.97 585.76 16.56 o -4 5 0 56.53 49.33 1.55 o -3 5 0 243.45 249.18 2.90 o -2 5 0 0.13 2.23 0.31 o -1 5 0 1329.63 1280.33 14.88 o 0 5 0 0.09 1.58 0.43 o 1 5 0 553.42 531.20 6.05 o 2 5 0 1.13 1.71 0.49 o 3 5 0 298.38 263.82 3.11 o 4 5 0 296.67 287.32 4.15 o 5 5 0 13.70 12.05 0.68 o 6 5 0 0.01 0.03 0.50 o -10 6 0 86.09 87.48 6.26 o -9 6 0 11.38 9.24 1.82 o -8 6 0 10.42 12.39 0.95 o -7 6 0 52.13 46.72 2.54 o -6 6 0 19.12 20.61 1.53 o -5 6 0 39.64 42.97 0.65 o -4 6 0 813.41 797.58 21.50 o -3 6 0 84.24 78.43 1.46 o -2 6 0 663.27 704.41 9.03 o -1 6 0 0.79 1.15 0.41 o 0 6 0 465.00 463.76 5.57 o 1 6 0 556.81 537.36 6.57 o 2 6 0 45.24 43.91 1.18 o 3 6 0 14.74 15.03 1.40 o 4 6 0 2.80 2.28 0.60 o 5 6 0 111.55 104.99 3.85 o -10 7 0 44.80 50.24 3.53 o -9 7 0 161.62 161.06 6.98 o -8 7 0 0.16 0.48 0.92 o -7 7 0 128.82 124.22 2.54 o -6 7 0 67.12 53.89 1.34 o -5 7 0 31.14 30.33 1.32 o -4 7 0 402.63 400.23 5.44 o -3 7 0 2.92 3.14 0.46 o -2 7 0 96.69 109.04 1.72 o -1 7 0 49.86 48.92 1.11 o 0 7 0 21.77 21.57 0.71 o 1 7 0 86.09 87.34 2.37 o 2 7 0 44.36 49.94 1.85 o 3 7 0 2.35 3.19 0.66 o 4 7 0 51.65 49.21 1.75 o -9 8 0 16.40 17.66 1.53 o -8 8 0 26.18 26.34 2.54 o -7 8 0 180.46 184.46 8.10 o -6 8 0 82.19 76.65 1.07 o -5 8 0 221.43 233.79 2.95 o -4 8 0 228.36 228.16 3.06 o -3 8 0 372.39 357.18 4.29 o -2 8 0 62.38 63.10 1.26 o -1 8 0 23.25 21.16 1.23 o 0 8 0 135.61 132.81 2.50 o 1 8 0 3.95 4.06 0.58 o 2 8 0 1.56 1.25 0.61 o 3 8 0 2.56 2.61 0.60 o -9 9 0 0.06 0.60 0.99 o -8 9 0 150.59 159.29 5.80 o -7 9 0 115.53 113.99 3.10 o -6 9 0 154.87 152.77 5.89 o -5 9 0 26.12 27.94 1.09 o -4 9 0 8.32 9.95 0.72 o -3 9 0 1.40 1.38 0.64 o -2 9 0 42.99 45.90 1.21 o -1 9 0 25.87 31.96 1.29 o 0 9 0 70.03 70.98 1.60 o 1 9 0 80.05 77.42 1.52 o 2 9 0 23.95 26.54 1.12 o -8 10 0 52.87 54.54 2.77 o -7 10 0 36.09 31.28 2.81 o -6 10 0 173.44 184.06 5.41 o -5 10 0 154.18 153.50 2.44 o -4 10 0 5.03 6.91 1.22 o -3 10 0 17.26 18.99 0.99 o -2 10 0 1.36 3.68 0.89 o -1 10 0 0.89 0.73 0.64 o 0 10 0 6.75 8.02 1.13 o -7 11 0 33.44 27.35 10.08 o -6 11 0 133.70 141.15 7.68 o -5 11 0 23.62 27.93 2.19 o -4 11 0 23.22 24.45 1.24 o -3 11 0 4.87 3.99 0.83 o -2 11 0 8.66 11.18 1.03 o 2 -11 1 3.00 4.03 0.96 o 3 -11 1 36.85 33.80 1.49 o 4 -11 1 32.10 30.64 1.18 o 5 -11 1 0.02 1.29 0.60 o 6 -11 1 58.33 62.91 3.30 o 7 -11 1 6.98 5.66 1.98 o 0 -10 1 1.35 2.54 0.80 o 1 -10 1 7.23 8.12 0.81 o 2 -10 1 61.69 67.58 1.68 o 3 -10 1 2.03 2.80 0.60 o 4 -10 1 16.15 20.70 0.92 o 5 -10 1 16.20 18.74 0.84 o 6 -10 1 0.85 2.11 1.61 o 7 -10 1 49.18 52.38 3.02 o 8 -10 1 55.99 64.51 6.55 o -2 -9 1 9.66 10.47 1.40 o -1 -9 1 31.19 31.55 1.20 o 0 -9 1 24.66 18.93 0.92 o 1 -9 1 37.13 39.74 1.45 o 2 -9 1 38.81 41.64 1.40 o 3 -9 1 276.42 270.69 6.25 o 4 -9 1 8.84 10.51 0.68 o 5 -9 1 154.11 165.93 2.61 o 6 -9 1 407.06 410.89 5.48 o 7 -9 1 13.23 10.76 1.32 o 8 -9 1 13.17 15.44 1.28 o 9 -9 1 13.72 16.08 1.33 o -3 -8 1 0.10 -0.16 0.51 o -2 -8 1 6.25 5.24 0.84 o -1 -8 1 3.77 3.65 0.74 o 0 -8 1 72.10 69.24 1.49 o 1 -8 1 0.36 1.20 0.57 o 2 -8 1 157.50 153.30 2.03 o 3 -8 1 872.26 890.51 11.35 o 4 -8 1 4.42 8.53 0.57 o 5 -8 1 99.27 98.23 2.89 o 6 -8 1 24.69 27.30 0.53 o 7 -8 1 628.71 623.74 13.63 o 8 -8 1 79.76 87.15 3.32 o 9 -8 1 1.85 1.08 0.86 o -4 -7 1 1.35 1.49 0.64 o -3 -7 1 50.66 46.06 1.53 o -2 -7 1 4.45 4.66 0.67 o -1 -7 1 25.16 25.66 0.98 o 0 -7 1 18.20 19.34 0.90 o 1 -7 1 271.92 271.97 3.34 o 2 -7 1 2.04 3.74 0.77 o 3 -7 1 553.58 571.81 6.75 o 4 -7 1 535.44 16.11 0.83 o 5 -7 1 439.21 37.42 0.83 o 6 -7 1 70.71 76.98 1.67 o 7 -7 1 21.80 23.16 2.07 o 8 -7 1 57.95 58.17 1.88 o 9 -7 1 67.62 72.46 2.33 o -5 -6 1 0.05 0.08 0.47 o -4 -6 1 62.12 62.75 1.55 o -3 -6 1 234.49 235.03 3.11 o -2 -6 1 137.50 132.71 1.77 o -1 -6 1 15.19 17.08 1.00 o 0 -6 1 402.70 408.49 5.01 o 1 -6 1 57.71 66.68 1.07 o 2 -6 1 325.35 313.17 6.92 o 3 -6 1 714.59 648.73 12.99 o 4 -6 1 482.80 475.69 9.34 o 5 -6 1 265.27 236.65 5.00 o 6 -6 1 171.82 182.34 2.00 o 7 -6 1 339.23 340.22 14.71 o 8 -6 1 36.76 36.20 1.48 o 9 -6 1 7.68 8.03 1.22 o 10 -6 1 33.32 35.71 2.17 o -6 -5 1 36.87 39.97 1.24 o -5 -5 1 166.75 163.58 2.27 o -4 -5 1 10.65 11.43 1.19 o -3 -5 1 0.00 -0.32 0.46 o -2 -5 1 5.35 7.86 1.19 o -1 -5 1 2.94 3.08 0.66 o 0 -5 1 26.57 27.52 0.68 o 1 -5 1 23.36 27.58 3.06 o 2 -5 1 497.44 476.60 9.93 o 3 -5 1 458.04 505.81 8.10 o 4 -5 1 793.60 804.41 15.57 o 5 -5 1 0.00 0.32 0.27 o 6 -5 1 54.92 51.18 1.58 o 7 -5 1 82.46 74.58 3.55 o 8 -5 1 186.43 199.48 5.58 o 9 -5 1 9.97 9.35 1.82 o 10 -5 1 19.19 16.84 1.33 o -7 -4 1 43.90 42.12 1.10 o -6 -4 1 11.37 16.11 1.53 o -5 -4 1 32.60 33.42 1.16 o -4 -4 1 72.75 75.03 1.36 o -3 -4 1 1310.75 1295.27 16.26 o -2 -4 1 99.81 107.57 1.38 o -1 -4 1 382.05 386.71 3.73 o 0 -4 1 38.89 44.67 0.93 o 1 -4 1 4.38 5.47 2.17 o 2 -4 1 298.58 357.64 4.45 o 3 -4 1 3.67 5.54 0.74 o 4 -4 1 65.06 73.73 2.60 o 5 -4 1 87.14 88.05 1.37 o 6 -4 1 672.56 687.72 7.49 o 7 -4 1 118.81 115.72 1.37 o 8 -4 1 12.11 13.47 1.90 o 9 -4 1 29.82 30.03 1.53 o 10 -4 1 0.29 0.26 0.65 o -8 -3 1 10.43 9.52 0.85 o -7 -3 1 16.34 19.06 0.80 o -6 -3 1 212.44 210.42 2.51 o -5 -3 1 237.20 216.82 2.41 o -4 -3 1 13.74 14.95 0.56 o -3 -3 1 119.51 119.72 1.58 o -2 -3 1 1485.00 1505.42 18.08 o -1 -3 1 12.71 17.73 1.12 o 0 -3 1 31.45 30.45 0.80 o 1 -3 1 376.26 359.88 4.09 o 2 -3 1 3876.08 4255.72 82.73 o 3 -3 1 654.35 752.70 13.09 o 4 -3 1 1623.73 1727.26 20.82 o 5 -3 1 0.37 0.38 0.33 o 6 -3 1 624.17 610.96 7.83 o 7 -3 1 97.89 71.77 21.09 o 8 -3 1 433.17 434.55 8.39 o 9 -3 1 5.28 3.55 1.53 o -8 -2 1 159.05 151.07 2.68 o -7 -2 1 0.85 0.86 0.47 o -6 -2 1 0.02 0.02 0.32 o -5 -2 1 59.76 59.27 1.29 o -4 -2 1 578.51 579.58 6.10 o -3 -2 1 943.28 950.77 10.13 o -2 -2 1 35.33 37.73 1.46 o -1 -2 1 78.01 59.93 1.90 o 0 -2 1 5728.85 5969.71 127.77 o 1 -2 1 2513.73 2551.71 41.74 o 2 -2 1 0.96 2.31 0.50 o 3 -2 1 1669.79 1902.04 43.39 o 4 -2 1 400.81 386.87 4.26 o 5 -2 1 130.67 130.32 1.96 o 6 -2 1 132.34 132.59 1.86 o 7 -2 1 437.69 437.23 9.17 o 8 -2 1 333.65 335.21 6.44 o 9 -2 1 15.83 13.05 1.07 o -9 -1 1 41.13 41.90 1.40 o -8 -1 1 19.72 20.03 0.76 o -7 -1 1 363.91 373.41 6.49 o -6 -1 1 147.40 136.67 1.59 o -5 -1 1 192.60 212.33 2.45 o -4 -1 1 399.60 416.52 4.35 o -3 -1 1 1256.35 1371.48 15.60 o -2 -1 1 1224.67 1235.51 16.20 o -1 -1 1 1163.66 1271.78 16.80 o 1 -1 1 18.39 17.42 0.31 o 2 -1 1 3160.26 3382.25 58.56 o 3 -1 1 1262.09 1327.79 14.46 o 4 -1 1 323.52 300.23 9.71 o 5 -1 1 346.14 325.98 4.75 o 6 -1 1 58.73 62.52 1.11 o 7 -1 1 56.46 58.40 1.45 o 8 -1 1 55.28 53.86 3.08 o 9 -1 1 64.55 60.51 1.94 o -9 0 1 40.40 37.87 1.25 o -8 0 1 52.91 55.51 1.14 o -7 0 1 60.36 68.26 1.17 o -6 0 1 2.10 3.49 0.70 o -5 0 1 589.46 577.22 5.75 o -4 0 1 176.51 201.26 1.90 o -3 0 1 2263.11 2472.64 32.48 o -2 0 1 513.51 500.16 5.51 o 1 0 1 579.81 614.33 9.56 o 2 0 1 1282.38 1450.24 13.97 o 3 0 1 475.83 444.73 6.00 o 4 0 1 188.03 197.35 1.71 o 5 0 1 130.87 121.74 1.13 o 6 0 1 31.99 33.14 0.78 o 7 0 1 248.95 261.11 4.81 o 8 0 1 130.13 136.00 2.13 o -9 1 1 8.23 8.54 0.58 o -8 1 1 7.34 6.04 0.57 o -7 1 1 402.40 405.49 7.70 o -6 1 1 35.86 49.57 0.90 o -5 1 1 358.42 371.20 5.87 o -4 1 1 1574.58 1713.02 20.72 o -3 1 1 3.51 4.59 0.32 o -2 1 1 23.98 30.77 1.34 o -1 1 1 267.15 272.57 2.48 o 0 1 1 2467.67 2713.18 59.06 o 1 1 1 8999.60 8988.47 153.03 o 2 1 1 49.50 43.12 0.57 o 3 1 1 0.00 0.39 0.19 o 4 1 1 6.12 7.68 0.36 o 5 1 1 181.27 162.83 1.65 o 6 1 1 82.27 79.16 1.16 o 7 1 1 30.17 31.63 0.79 o 8 1 1 0.02 0.68 0.45 o -10 2 1 25.47 29.86 1.69 o -9 2 1 3.33 2.96 1.12 o -8 2 1 16.28 18.28 0.79 o -7 2 1 442.22 439.38 7.89 o -6 2 1 43.90 38.52 0.58 o -5 2 1 72.14 67.24 0.81 o -4 2 1 490.71 581.54 10.36 o -3 2 1 4609.68 5058.46 143.50 o -2 2 1 3292.63 3470.44 49.02 o -1 2 1 933.53 1019.57 10.48 o 0 2 1 1279.06 1371.00 13.15 o 1 2 1 383.47 376.03 3.77 o 2 2 1 1309.45 1438.38 14.35 o 3 2 1 92.75 87.11 1.25 o 4 2 1 257.31 264.61 2.68 o 5 2 1 1.23 2.23 0.40 o 6 2 1 6.03 6.57 0.60 o 7 2 1 144.32 150.90 2.59 o -10 3 1 11.44 10.24 1.36 o -9 3 1 67.55 67.87 2.19 o -8 3 1 21.53 20.94 1.24 o -7 3 1 267.60 256.93 4.87 o -6 3 1 83.88 70.88 1.73 o -5 3 1 871.80 842.09 16.32 o -4 3 1 729.28 756.41 13.09 o -3 3 1 94.68 106.28 1.73 o -2 3 1 1970.80 2223.96 48.74 o -1 3 1 2621.31 2749.36 32.13 o 0 3 1 86.62 106.43 0.90 o 1 3 1 1181.97 1233.66 11.86 o 2 3 1 74.28 69.74 1.04 o 3 3 1 554.39 521.76 5.22 o 4 3 1 99.06 89.54 1.22 o 5 3 1 127.73 120.65 2.18 o 6 3 1 31.05 35.41 1.01 o 7 3 1 25.80 24.83 1.32 o -10 4 1 103.82 106.57 3.10 o -9 4 1 88.77 90.21 2.56 o -8 4 1 97.33 99.22 2.44 o -7 4 1 736.99 723.33 15.94 o -6 4 1 589.34 539.51 10.00 o -5 4 1 89.18 86.62 1.69 o -4 4 1 798.86 736.59 12.89 o -3 4 1 3167.70 3613.41 113.82 o -2 4 1 4.21 50.68 1.94 o -1 4 1 25.98 28.29 0.50 o 0 4 1 396.80 431.70 5.01 o 1 4 1 454.24 442.78 4.24 o 2 4 1 1.40 1.74 0.48 o 3 4 1 1.59 3.25 0.87 o 4 4 1 0.04 0.64 0.52 o 5 4 1 0.01 0.35 0.44 o 6 4 1 15.32 11.51 0.87 o -10 5 1 0.46 0.87 1.07 o -9 5 1 36.77 40.11 1.82 o -8 5 1 0.31 2.97 1.53 o -7 5 1 87.40 82.66 2.19 o -6 5 1 1374.07 1329.84 28.54 o -5 5 1 22.56 17.60 0.96 o -4 5 1 1.28 1.97 0.28 o -3 5 1 414.97 433.63 5.17 o -2 5 1 3569.49 3889.97 61.27 o -1 5 1 315.60 309.24 3.15 o 0 5 1 6.13 9.21 0.44 o 1 5 1 342.92 321.62 3.67 o 2 5 1 22.68 26.58 0.88 o 3 5 1 15.46 14.61 0.68 o 4 5 1 4.14 4.05 0.52 o 5 5 1 0.04 -0.11 0.38 o -10 6 1 1.92 2.58 0.94 o -9 6 1 16.02 22.49 2.21 o -8 6 1 0.66 0.76 0.82 o -7 6 1 0.02 0.74 0.68 o -6 6 1 14.76 16.26 0.95 o -5 6 1 40.18 37.71 2.39 o 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