#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227036.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_2227036_Fobs loop_ _publ_author_name 'Li, Si-Si' 'Zhang, Bei' 'Zhang, Hong-Lin' _publ_section_title ; 5,8-Dibromo-2,11-dithia[3,3](2,6)pyridinoparacyclophane ; _journal_coeditor_code PK2253 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2125 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.878 _cell_angle_gamma 90.000 _cell_length_a 8.9275 _cell_length_b 18.8788 _cell_length_c 9.3213 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file pk2253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100604am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.07 _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' '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 11882.53 11816.54 223.55 o 4 0 0 2498.40 2314.66 50.40 o 6 0 0 155.97 178.96 12.83 o 8 0 0 4070.41 3924.23 88.55 o 10 0 0 240.20 223.34 21.53 o 1 1 0 5095.10 5262.79 70.78 o 2 1 0 266.70 261.72 13.14 o 3 1 0 68.64 73.12 4.59 o 4 1 0 1454.16 1371.42 28.69 o 5 1 0 1888.01 1803.14 30.28 o 6 1 0 1420.57 1407.47 26.41 o 7 1 0 1156.38 1123.51 31.83 o 8 1 0 428.95 433.01 19.70 o 9 1 0 0.27 -1.46 9.50 o 10 1 0 50.57 59.49 13.77 o 11 1 0 0.50 -0.17 28.65 o 0 2 0 1401.38 1615.72 32.03 o 1 2 0 10345.58 10429.53 139.21 o 2 2 0 2081.28 2126.18 31.14 o 3 2 0 30059.13 29081.68 386.22 o 4 2 0 11910.12 12743.62 173.01 o 5 2 0 5332.70 5200.98 75.06 o 6 2 0 2586.74 2535.75 41.44 o 7 2 0 109.93 84.73 8.63 o 8 2 0 179.89 190.46 12.14 o 9 2 0 17.94 31.33 12.10 o 10 2 0 60.06 77.65 12.72 o 11 2 0 54.18 20.11 17.47 o 1 3 0 9729.91 9285.10 124.46 o 2 3 0 14751.73 14576.80 231.53 o 3 3 0 9251.07 9566.67 130.09 o 4 3 0 638.87 573.53 14.14 o 5 3 0 12.57 28.91 9.52 o 6 3 0 1508.37 1456.85 27.33 o 7 3 0 126.48 112.83 9.21 o 8 3 0 0.54 2.42 8.22 o 9 3 0 1649.31 1698.72 51.17 o 10 3 0 329.33 312.40 16.75 o 11 3 0 88.17 82.00 20.07 o 0 4 0 24.12 26.15 4.40 o 1 4 0 5620.07 5779.02 78.86 o 2 4 0 3280.54 3423.28 48.63 o 3 4 0 917.05 972.34 17.31 o 4 4 0 14960.98 15618.74 211.04 o 5 4 0 100.07 72.56 6.49 o 6 4 0 1258.33 1181.95 23.96 o 7 4 0 495.35 491.79 16.44 o 8 4 0 3.99 10.46 8.55 o 9 4 0 649.72 641.12 20.96 o 10 4 0 5.15 -4.10 12.61 o 11 4 0 60.68 80.13 19.68 o 1 5 0 4319.88 4622.03 75.13 o 2 5 0 5287.38 5685.56 89.75 o 3 5 0 1601.82 1717.82 27.53 o 4 5 0 1088.26 1086.57 20.35 o 5 5 0 929.37 840.05 18.27 o 6 5 0 2679.93 2728.78 44.65 o 7 5 0 540.25 477.69 16.52 o 8 5 0 903.16 915.73 23.37 o 9 5 0 51.37 27.22 11.98 o 10 5 0 3.34 14.05 15.62 o 11 5 0 40.13 30.24 18.88 o 0 6 0 3692.86 3992.60 80.04 o 1 6 0 42749.06 35125.08 585.54 o 2 6 0 2411.22 2325.97 35.07 o 3 6 0 1709.82 1783.23 30.62 o 4 6 0 480.56 468.65 17.89 o 5 6 0 2834.17 2941.38 46.48 o 6 6 0 317.98 301.27 22.14 o 7 6 0 1085.80 1056.60 24.22 o 8 6 0 298.06 296.76 14.73 o 9 6 0 1160.08 1062.62 27.27 o 10 6 0 214.31 196.31 21.42 o 11 6 0 22.20 39.61 19.86 o 1 7 0 1768.06 1727.79 28.21 o 2 7 0 76.12 62.24 4.53 o 3 7 0 2336.33 2183.52 34.58 o 4 7 0 293.11 346.18 13.97 o 5 7 0 1590.79 1538.97 28.13 o 6 7 0 1665.33 1663.96 31.05 o 7 7 0 213.80 184.79 11.67 o 8 7 0 92.43 108.23 11.01 o 9 7 0 516.30 506.55 19.66 o 10 7 0 3.14 14.85 16.43 o 11 7 0 60.25 81.58 21.62 o 0 8 0 2.83 5.26 4.73 o 1 8 0 184.11 206.30 7.24 o 2 8 0 1522.39 1459.22 24.69 o 3 8 0 1997.22 1895.75 31.23 o 4 8 0 4701.57 4695.27 69.21 o 5 8 0 4029.09 4157.82 62.96 o 6 8 0 73.38 81.29 8.72 o 7 8 0 285.91 276.57 16.94 o 8 8 0 317.99 329.49 15.57 o 9 8 0 29.17 14.52 20.87 o 10 8 0 73.80 52.43 20.35 o 1 9 0 8071.32 8192.30 113.54 o 2 9 0 6651.90 6611.95 93.11 o 3 9 0 7746.77 7985.36 111.90 o 4 9 0 130.25 132.52 9.26 o 5 9 0 699.13 659.54 22.85 o 6 9 0 72.19 71.55 8.92 o 7 9 0 987.26 1016.89 27.95 o 8 9 0 702.00 733.40 22.55 o 9 9 0 101.87 131.81 19.25 o 10 9 0 239.83 307.91 34.81 o 0 10 0 11620.92 12065.77 233.37 o 1 10 0 107.04 115.79 6.61 o 2 10 0 1683.33 1505.54 26.38 o 3 10 0 1059.93 989.26 25.86 o 4 10 0 507.29 517.70 18.99 o 5 10 0 512.78 493.93 15.27 o 6 10 0 228.53 202.67 11.85 o 7 10 0 286.22 257.22 13.75 o 8 10 0 228.43 223.62 15.84 o 9 10 0 13.42 27.90 22.93 o 10 10 0 1.62 9.59 18.48 o 1 11 0 4701.02 4805.44 70.29 o 2 11 0 6411.84 6329.17 90.62 o 3 11 0 1913.83 1837.44 31.97 o 4 11 0 104.96 102.95 8.29 o 5 11 0 2741.59 2611.47 44.15 o 6 11 0 1032.71 985.03 23.62 o 7 11 0 1911.65 2044.85 44.94 o 8 11 0 15.12 38.10 16.18 o 9 11 0 76.71 102.47 20.15 o 10 11 0 44.61 51.17 20.90 o 0 12 0 10063.95 10460.70 205.57 o 1 12 0 3301.40 3358.35 51.88 o 2 12 0 355.58 369.48 12.27 o 3 12 0 1618.35 1465.04 27.43 o 4 12 0 1952.10 1866.43 33.68 o 5 12 0 535.70 496.28 18.03 o 6 12 0 32.59 27.01 8.93 o 7 12 0 10.30 23.44 9.49 o 8 12 0 578.85 513.64 58.27 o 9 12 0 14.16 -1.60 30.22 o 10 12 0 0.92 -11.88 19.22 o 1 13 0 437.03 422.64 15.06 o 2 13 0 2384.72 2246.62 38.10 o 3 13 0 4240.18 4258.25 65.13 o 4 13 0 541.33 507.46 15.87 o 5 13 0 20.35 20.72 8.28 o 6 13 0 83.81 82.12 10.40 o 7 13 0 121.24 133.10 12.99 o 8 13 0 32.57 32.75 16.47 o 9 13 0 6.59 46.77 19.03 o 0 14 0 2562.03 2652.94 61.97 o 1 14 0 315.16 265.81 11.24 o 2 14 0 500.83 456.49 17.16 o 3 14 0 2708.89 2518.56 64.23 o 4 14 0 1358.14 1326.11 27.73 o 5 14 0 164.27 176.91 11.69 o 6 14 0 12.13 11.73 9.40 o 7 14 0 230.57 220.39 30.85 o 8 14 0 70.74 87.67 19.35 o 9 14 0 56.00 102.97 22.67 o 1 15 0 1819.49 1762.92 32.77 o 2 15 0 2671.12 2595.73 44.03 o 3 15 0 1649.04 1603.89 31.29 o 4 15 0 0.20 2.97 8.95 o 5 15 0 15.99 27.95 9.10 o 6 15 0 1216.76 1286.09 29.95 o 7 15 0 147.20 140.11 20.73 o 8 15 0 151.99 198.10 22.99 o 9 15 0 195.69 231.28 26.44 o 0 16 0 821.65 903.49 68.74 o 1 16 0 970.63 918.20 21.96 o 2 16 0 91.23 98.29 13.84 o 3 16 0 532.47 523.56 19.45 o 4 16 0 63.89 72.17 9.76 o 5 16 0 27.72 34.30 9.67 o 6 16 0 10.02 25.01 10.30 o 7 16 0 279.80 252.53 27.33 o 8 16 0 4.71 4.69 18.55 o 1 17 0 452.67 440.21 18.46 o 2 17 0 948.94 953.99 23.46 o 3 17 0 391.13 390.15 15.74 o 4 17 0 22.11 12.97 9.22 o 5 17 0 3.16 -0.50 9.92 o 6 17 0 1477.29 1352.92 45.75 o 7 17 0 73.27 49.41 17.65 o 8 17 0 122.05 142.49 22.63 o 0 18 0 657.97 700.07 31.46 o 1 18 0 434.07 449.51 16.82 o 2 18 0 297.81 279.84 13.74 o 3 18 0 117.25 118.74 11.20 o 4 18 0 820.30 822.65 33.30 o 5 18 0 144.82 178.55 13.68 o 6 18 0 416.02 452.24 28.76 o 7 18 0 117.80 146.14 22.66 o 8 18 0 0.26 -13.32 18.22 o 1 19 0 253.01 294.15 29.81 o 2 19 0 401.92 371.47 15.71 o 3 19 0 444.71 467.06 18.19 o 4 19 0 393.61 421.47 17.78 o 5 19 0 59.13 71.96 13.54 o 6 19 0 2.06 14.33 17.70 o 7 19 0 16.95 12.00 19.29 o 0 20 0 1472.23 1504.26 78.67 o 1 20 0 1236.94 1301.06 36.14 o 2 20 0 26.23 38.85 10.10 o 3 20 0 310.57 309.63 22.26 o 4 20 0 673.44 717.50 23.48 o 5 20 0 6.93 11.69 16.17 o 6 20 0 80.17 71.84 20.44 o 1 21 0 3.81 0.86 9.97 o 2 21 0 763.27 724.01 22.71 o 3 21 0 124.04 137.28 13.47 o 4 21 0 95.41 110.98 17.66 o 5 21 0 238.35 219.49 26.48 o 6 21 0 15.52 22.73 26.15 o 0 22 0 561.54 561.35 29.03 o 1 22 0 33.25 53.65 11.43 o 2 22 0 179.51 210.81 15.22 o 3 22 0 428.33 447.65 19.36 o 4 22 0 10.76 5.80 18.15 o 5 22 0 471.00 515.56 45.01 o 1 23 0 135.51 125.43 13.90 o 2 23 0 173.55 211.79 16.07 o 3 23 0 16.58 33.83 12.53 o 4 23 0 1.38 17.95 18.86 o 0 24 0 4.49 9.96 17.46 o 1 24 0 35.39 37.81 15.53 o 2 24 0 65.30 66.23 13.59 o 3 24 0 193.37 205.40 18.93 o 1 25 0 0.19 -4.23 15.56 o -11 0 1 303.98 354.77 37.45 o -9 0 1 230.27 203.63 18.69 o -7 0 1 2354.78 2191.08 53.97 o -5 0 1 5969.09 6516.98 130.36 o -3 0 1 882.39 865.17 35.06 o 1 0 1 1607.33 1912.50 53.76 o 3 0 1 479.66 500.30 11.39 o 5 0 1 493.20 522.28 22.88 o 7 0 1 829.91 750.85 27.09 o 9 0 1 81.73 71.69 15.38 o 11 0 1 5.26 5.22 28.54 o -11 1 1 11.88 1.17 17.25 o -10 1 1 16.15 6.27 12.09 o -9 1 1 32.04 62.01 14.26 o -8 1 1 275.18 264.68 15.07 o -7 1 1 1542.93 1533.51 29.36 o -6 1 1 3351.83 3133.57 49.00 o -5 1 1 409.08 446.65 25.00 o -4 1 1 3987.67 4135.16 59.50 o -3 1 1 389.24 454.47 14.76 o -2 1 1 22390.94 21725.10 260.89 o -1 1 1 6108.77 6395.60 101.93 o 0 1 1 394.88 429.25 8.38 o 1 1 1 6872.44 7281.26 89.60 o 2 1 1 5379.91 5979.48 57.93 o 3 1 1 5257.02 5386.06 67.20 o 4 1 1 4913.19 5044.91 71.66 o 5 1 1 3085.90 2965.78 45.54 o 6 1 1 4745.34 4775.68 70.78 o 7 1 1 7.81 5.73 6.79 o 8 1 1 3696.49 3571.80 57.97 o 9 1 1 17.34 32.93 15.28 o 10 1 1 2.24 -6.44 17.74 o 11 1 1 125.99 124.64 23.60 o -11 2 1 59.43 45.52 35.14 o -10 2 1 81.28 81.28 14.60 o -9 2 1 158.43 184.74 13.18 o -8 2 1 430.07 431.83 18.33 o -7 2 1 2122.11 2085.47 36.69 o -6 2 1 1163.39 1160.29 22.94 o -5 2 1 2368.95 2405.77 38.10 o -4 2 1 10801.75 10749.29 146.62 o -3 2 1 2183.88 2133.66 28.51 o -2 2 1 29740.93 28230.80 361.09 o -1 2 1 4693.50 5069.21 69.60 o 0 2 1 140.81 170.46 4.16 o 1 2 1 1343.16 1464.54 21.77 o 2 2 1 4941.53 5380.08 55.84 o 3 2 1 976.30 1011.78 15.21 o 4 2 1 4516.54 4523.92 64.89 o 5 2 1 1419.98 1386.29 24.95 o 6 2 1 1048.80 1040.85 21.78 o 7 2 1 775.31 702.89 25.36 o 8 2 1 0.25 8.63 8.42 o 9 2 1 330.61 329.66 18.39 o 10 2 1 23.59 46.77 18.20 o 11 2 1 1.41 17.50 20.78 o -11 3 1 77.31 75.72 20.08 o -10 3 1 929.03 1007.35 31.87 o -9 3 1 1486.15 1414.86 31.16 o -8 3 1 101.14 115.78 10.38 o -7 3 1 19.77 14.63 7.13 o -6 3 1 850.97 830.73 18.85 o -5 3 1 1462.49 1549.94 30.17 o -4 3 1 1927.57 2015.49 41.82 o -3 3 1 43.94 30.33 2.49 o -2 3 1 98.98 76.61 2.89 o -1 3 1 7050.39 7301.13 89.05 o 0 3 1 2474.04 2676.80 33.78 o 1 3 1 3700.27 3935.46 48.90 o 2 3 1 17780.40 17698.34 210.53 o 3 3 1 2710.28 2682.51 35.39 o 4 3 1 1205.35 1076.68 19.86 o 5 3 1 1122.47 1220.71 23.03 o 6 3 1 141.05 154.13 8.94 o 7 3 1 11.94 18.84 7.58 o 8 3 1 48.49 48.78 9.54 o 9 3 1 60.07 88.59 14.30 o 10 3 1 53.47 84.60 16.96 o 11 3 1 189.04 169.20 25.24 o -11 4 1 193.40 166.33 18.51 o -10 4 1 118.11 141.62 16.21 o -9 4 1 7.74 19.70 11.91 o -8 4 1 135.36 137.21 10.81 o -7 4 1 164.81 162.24 11.83 o -6 4 1 2678.93 2672.39 43.41 o -5 4 1 1687.64 1733.82 29.53 o -4 4 1 1766.20 1999.73 31.85 o -3 4 1 7712.18 7672.28 117.72 o -2 4 1 17092.71 17696.90 213.14 o -1 4 1 29934.12 26730.87 351.13 o 0 4 1 7803.72 7940.68 96.74 o 1 4 1 14106.56 13844.89 187.36 o 2 4 1 19465.30 18810.87 251.17 o 3 4 1 2791.33 2976.48 43.86 o 4 4 1 46.60 91.49 16.06 o 5 4 1 1459.93 1448.46 26.30 o 6 4 1 4080.31 3995.90 61.14 o 7 4 1 169.40 171.93 10.78 o 8 4 1 569.15 570.78 18.96 o 9 4 1 237.21 232.16 18.79 o 10 4 1 145.52 154.05 16.69 o 11 4 1 5.92 -4.54 20.34 o -11 5 1 1.39 -14.08 14.08 o -10 5 1 1.87 11.28 13.09 o -9 5 1 2.57 -9.52 11.86 o -8 5 1 144.62 150.48 14.08 o -7 5 1 2239.48 2278.99 43.67 o -6 5 1 50.94 53.40 7.21 o -5 5 1 6696.76 6939.95 98.46 o -4 5 1 254.85 307.29 9.57 o -3 5 1 236.96 246.88 8.10 o -2 5 1 170.75 208.77 23.65 o -1 5 1 25512.29 23491.06 312.16 o 0 5 1 584.90 634.60 11.47 o 1 5 1 1560.00 1584.67 23.44 o 2 5 1 213.86 221.40 6.80 o 3 5 1 2316.48 2457.43 37.49 o 4 5 1 5518.01 5668.87 72.25 o 5 5 1 1558.81 1529.13 27.59 o 6 5 1 26.42 21.16 6.47 o 7 5 1 7305.04 7299.64 106.27 o 8 5 1 84.64 72.05 11.90 o 9 5 1 111.68 123.35 14.86 o 10 5 1 38.50 51.87 14.71 o 11 5 1 8.12 -18.64 30.14 o -11 6 1 1.31 24.72 19.01 o -10 6 1 10.52 22.49 13.68 o -9 6 1 63.66 76.78 15.31 o -8 6 1 1797.58 1729.56 34.46 o -7 6 1 137.16 138.54 10.29 o -6 6 1 3087.28 3022.26 48.45 o -5 6 1 1236.55 1214.05 23.46 o -4 6 1 104.06 129.02 8.16 o -3 6 1 4693.47 4795.90 68.46 o -2 6 1 4316.21 4496.25 63.56 o -1 6 1 847.12 823.08 17.46 o 0 6 1 16954.07 16782.81 224.48 o 1 6 1 260.39 283.15 6.27 o 2 6 1 13269.31 13328.90 179.71 o 3 6 1 951.31 992.80 18.47 o 4 6 1 6.89 9.57 5.87 o 5 6 1 5105.86 5411.37 79.17 o 6 6 1 414.12 374.97 25.90 o 7 6 1 17.72 38.43 11.17 o 8 6 1 565.35 494.81 22.05 o 9 6 1 190.77 200.94 16.43 o 10 6 1 15.01 11.71 13.93 o -11 7 1 37.10 47.29 27.72 o -10 7 1 151.43 194.27 18.01 o -9 7 1 197.00 208.92 16.96 o -8 7 1 1644.95 1693.80 80.24 o -7 7 1 120.22 120.29 12.07 o -6 7 1 746.70 773.24 21.51 o -5 7 1 3149.44 3308.02 58.45 o -4 7 1 929.07 949.54 19.11 o -3 7 1 112.74 141.56 6.53 o -2 7 1 92.62 126.32 9.85 o -1 7 1 11144.69 11332.93 153.56 o 0 7 1 4084.31 4483.08 63.50 o 1 7 1 56.27 37.66 2.87 o 2 7 1 1028.24 1013.85 18.44 o 3 7 1 7065.79 7470.24 104.27 o 4 7 1 10708.52 10847.29 149.76 o 5 7 1 40.34 50.65 6.87 o 6 7 1 1723.96 1740.23 32.60 o 7 7 1 2850.38 2826.01 49.56 o 8 7 1 47.98 64.40 15.28 o 9 7 1 155.62 184.53 26.55 o 10 7 1 35.10 42.57 15.22 o -11 8 1 257.90 224.93 28.54 o -10 8 1 307.36 303.45 25.69 o -9 8 1 443.97 519.51 28.40 o -8 8 1 20.69 24.89 11.56 o -7 8 1 165.23 178.60 11.48 o -6 8 1 17.05 44.50 17.44 o -5 8 1 5264.25 5465.64 80.37 o -4 8 1 2550.76 2632.29 48.12 o -3 8 1 11645.03 11611.42 158.96 o -2 8 1 18530.28 17989.36 241.96 o -1 8 1 505.38 549.51 12.20 o 0 8 1 1479.19 1448.45 24.10 o 1 8 1 1.69 -0.89 3.23 o 2 8 1 0.77 6.46 6.29 o 3 8 1 5834.23 6153.48 99.37 o 4 8 1 3288.14 3519.57 53.77 o 5 8 1 6623.36 6746.22 97.33 o 6 8 1 1424.79 1405.32 28.38 o 7 8 1 238.34 225.07 13.49 o 8 8 1 37.93 37.09 12.26 o 9 8 1 9.08 0.10 12.49 o 10 8 1 233.61 242.00 24.15 o -11 9 1 175.90 252.48 42.62 o -10 9 1 181.52 206.94 29.75 o -9 9 1 189.23 210.55 26.66 o -8 9 1 369.34 350.71 34.35 o -7 9 1 11.23 25.83 8.91 o -6 9 1 384.90 378.23 14.94 o -5 9 1 6.44 -2.18 7.26 o -4 9 1 1352.33 1371.11 25.64 o -3 9 1 2132.59 1926.29 32.06 o -2 9 1 402.21 359.09 10.46 o -1 9 1 1081.57 1057.74 19.51 o 0 9 1 1945.17 1886.43 30.43 o 1 9 1 997.74 826.19 16.40 o 2 9 1 381.86 371.68 12.07 o 3 9 1 5011.21 5053.98 73.57 o 4 9 1 694.94 686.79 18.48 o 5 9 1 44.20 45.85 7.35 o 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