#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209084.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_2209084_Fobs loop_ _publ_author_name 'Li, Qing-Xiang' 'Shen, Yun-Jun' 'Liu, Chang-Lin' 'Yu, Guo-Ping' _publ_section_title ; Propane-1,3-diyl bis(p-toluenesulfonate) ; _journal_coeditor_code BI2011 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2464 _journal_page_last o2465 _journal_volume 62 _journal_year 2006 _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 100.824 _cell_angle_gamma 90.000 _cell_length_a 14.8505 _cell_length_b 5.4005 _cell_length_c 23.5816 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file bi2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060427am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.20 _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 12337.68 4462.23 6354.04 o 4 0 0 13236.28 9870.39 3526.06 o 6 0 0 233.13 200.05 28.12 o 8 0 0 73.32 63.46 25.17 o 10 0 0 162.70 126.20 37.70 o 12 0 0 1245.58 1150.12 98.67 o 14 0 0 12.44 12.29 21.62 o 16 0 0 13.51 12.41 24.70 o 18 0 0 0.76 11.93 43.25 o 1 1 0 17436.76 7028.76 5328.86 o 3 1 0 55852.46 56497.95 597.30 o 5 1 0 142.74 158.98 13.77 o 7 1 0 2178.44 2032.47 55.93 o 9 1 0 747.75 658.67 37.09 o 11 1 0 2.08 0.00 8.23 o 13 1 0 44.89 34.12 14.62 o 15 1 0 19.32 13.29 23.87 o 17 1 0 0.20 0.00 20.15 o 0 2 0 2857.13 2736.01 54.72 o 2 2 0 1634.08 1102.66 471.34 o 4 2 0 5640.45 6241.14 168.14 o 6 2 0 9008.80 9888.36 221.93 o 8 2 0 310.29 335.23 30.99 o 10 2 0 4.29 4.26 9.34 o 12 2 0 32.85 24.86 13.33 o 14 2 0 9.41 15.43 12.60 o 16 2 0 92.09 115.77 26.97 o 1 3 0 435.73 371.57 15.43 o 3 3 0 2240.57 2313.40 76.74 o 5 3 0 5.15 4.92 7.93 o 7 3 0 123.28 140.95 22.48 o 9 3 0 198.07 200.26 28.16 o 11 3 0 4.45 7.30 12.14 o 13 3 0 57.46 78.94 22.74 o 15 3 0 147.55 198.28 35.56 o 0 4 0 800.87 707.91 46.29 o 2 4 0 7.89 15.39 7.17 o 4 4 0 38.88 33.35 13.25 o 6 4 0 167.01 54.91 43.38 o 8 4 0 27.82 21.35 13.44 o 10 4 0 216.31 210.51 32.88 o 12 4 0 170.47 217.32 54.79 o 14 4 0 7.58 17.73 17.74 o 1 5 0 0.80 5.20 12.54 o 3 5 0 5.04 6.86 13.51 o 5 5 0 0.24 0.00 12.25 o 7 5 0 34.53 29.31 27.06 o 9 5 0 109.71 87.44 43.25 o 11 5 0 23.78 15.36 38.76 o 0 6 0 82.33 77.28 39.00 o 2 6 0 16.36 37.14 19.76 o 4 6 0 0.67 2.92 15.49 o 6 6 0 17.98 25.41 24.93 o 8 6 0 11.23 10.99 21.15 o -17 1 1 7.37 11.93 16.23 o -15 1 1 6.95 8.18 16.90 o -13 1 1 1767.79 1544.36 67.87 o -11 1 1 559.64 549.99 37.38 o -9 1 1 70.18 58.79 15.62 o -7 1 1 2605.39 2801.53 65.61 o -5 1 1 1883.32 1835.28 45.57 o -3 1 1 1006.61 1032.61 23.90 o -1 1 1 11967.13 12223.02 132.27 o 1 1 1 96.61 106.24 6.74 o 3 1 1 10738.25 11679.87 202.39 o 5 1 1 6881.69 7401.47 76.72 o 7 1 1 320.90 347.61 20.95 o 9 1 1 17.96 14.68 10.19 o 11 1 1 410.42 392.74 42.13 o 13 1 1 106.27 111.48 23.54 o 15 1 1 25.38 24.91 18.12 o 17 1 1 43.32 70.44 25.22 o -16 2 1 25.78 35.91 15.91 o -14 2 1 233.42 261.75 37.74 o -12 2 1 52.33 62.59 17.51 o -10 2 1 1979.15 1771.91 65.74 o -8 2 1 385.36 409.85 31.98 o -6 2 1 787.60 802.99 36.33 o -4 2 1 252.29 227.56 61.70 o -2 2 1 21.86 29.98 6.89 o 0 2 1 1999.57 1648.23 389.60 o 2 2 1 1997.24 1979.18 51.61 o 4 2 1 157.45 147.35 48.30 o 6 2 1 143.17 129.00 14.44 o 8 2 1 40.36 44.17 11.78 o 10 2 1 4.31 6.35 9.48 o 12 2 1 131.95 113.35 23.00 o 14 2 1 0.03 3.74 12.69 o 16 2 1 48.77 64.48 21.02 o -15 3 1 0.88 0.00 15.03 o -13 3 1 132.32 121.38 26.37 o -11 3 1 175.66 159.68 28.05 o -9 3 1 229.21 211.76 29.01 o -7 3 1 2170.43 2011.50 65.74 o -5 3 1 13.04 19.88 8.75 o -3 3 1 215.08 154.56 42.63 o -1 3 1 1066.24 911.00 141.29 o 1 3 1 89.72 76.19 18.77 o 3 3 1 554.34 568.50 23.13 o 5 3 1 19.17 21.25 7.73 o 7 3 1 51.88 27.98 12.91 o 9 3 1 476.55 461.11 40.62 o 11 3 1 43.55 35.13 15.45 o 13 3 1 104.88 111.37 24.84 o 15 3 1 220.47 219.25 37.15 o -14 4 1 87.34 119.23 28.27 o -12 4 1 5.03 0.00 14.15 o -10 4 1 322.02 300.04 38.20 o -8 4 1 353.25 294.59 35.71 o -6 4 1 495.79 443.27 38.48 o -4 4 1 503.65 256.47 97.74 o -2 4 1 144.64 152.65 16.60 o 0 4 1 141.23 146.25 18.51 o 2 4 1 18.26 24.29 8.17 o 4 4 1 1.60 15.66 9.64 o 6 4 1 829.46 766.48 44.23 o 8 4 1 112.34 64.70 44.13 o 10 4 1 114.36 126.38 25.46 o 12 4 1 179.79 209.06 34.25 o 14 4 1 53.30 53.51 22.08 o -11 5 1 246.97 285.49 82.36 o -9 5 1 59.14 106.11 45.61 o -7 5 1 245.29 161.12 97.08 o -5 5 1 22.52 36.32 15.59 o -3 5 1 400.05 413.96 40.76 o -1 5 1 303.46 314.18 35.85 o 1 5 1 2.45 0.62 10.44 o 3 5 1 175.96 197.43 29.34 o 5 5 1 203.27 144.59 102.03 o 7 5 1 77.35 57.76 24.46 o 9 5 1 335.52 381.68 57.29 o 11 5 1 20.41 28.94 24.23 o -8 6 1 10.65 45.61 25.17 o -6 6 1 21.22 30.81 18.54 o -4 6 1 176.27 182.61 39.21 o -2 6 1 58.30 55.04 31.08 o 0 6 1 410.36 437.99 60.06 o 2 6 1 158.94 166.01 36.39 o 4 6 1 19.32 43.56 22.81 o 6 6 1 50.62 87.33 35.33 o 8 6 1 50.02 43.96 32.97 o -18 0 2 24.56 15.95 20.68 o -16 0 2 62.53 74.33 38.05 o -14 0 2 1811.18 1658.60 128.09 o -12 0 2 0.10 4.61 13.71 o -10 0 2 75.23 144.87 40.30 o -8 0 2 99.77 160.47 36.99 o -6 0 2 155.65 154.56 30.01 o -4 0 2 9961.43 10062.20 156.81 o -2 0 2 11290.23 12337.40 129.98 o 0 0 2 7628.19 7936.95 109.13 o 2 0 2 3714.35 4096.88 41.45 o 4 0 2 4.13 3.55 4.71 o 6 0 2 1818.21 1868.26 46.84 o 8 0 2 3318.35 3210.57 86.17 o 10 0 2 1139.13 1123.42 88.39 o 12 0 2 4798.44 4538.81 196.28 o 14 0 2 637.87 611.40 92.41 o 16 0 2 62.12 62.27 37.46 o 18 0 2 7.35 6.74 41.83 o -17 1 2 103.63 133.63 40.41 o -15 1 2 27.68 22.36 17.32 o -13 1 2 271.26 258.14 34.37 o -11 1 2 1419.07 1361.23 59.95 o -9 1 2 413.43 403.36 31.54 o -7 1 2 1888.32 1851.44 67.85 o -5 1 2 1893.30 2021.51 47.82 o -3 1 2 766.73 711.13 23.37 o -1 1 2 350.52 362.26 14.12 o 1 1 2 4438.86 4782.04 42.43 o 3 1 2 4402.91 3587.41 999.08 o 5 1 2 8661.91 8402.60 132.93 o 7 1 2 2536.79 2730.62 55.38 o 9 1 2 1935.91 1876.15 63.86 o 11 1 2 1133.73 1033.65 51.01 o 13 1 2 1.37 2.49 10.03 o 15 1 2 508.17 511.71 64.80 o 17 1 2 94.26 50.27 33.97 o -18 2 2 11.47 0.00 17.59 o -16 2 2 86.81 85.28 24.20 o -14 2 2 144.81 164.08 30.87 o -12 2 2 19.08 7.56 12.11 o -10 2 2 1405.74 1386.02 58.18 o -8 2 2 3374.48 3444.44 82.66 o -6 2 2 1566.25 1598.96 50.52 o -4 2 2 1995.64 1784.01 60.13 o -2 2 2 1488.48 1564.68 40.24 o 0 2 2 371.47 362.41 15.18 o 2 2 2 912.20 828.25 23.77 o 4 2 2 6869.42 7004.92 78.95 o 6 2 2 1526.71 1561.49 55.76 o 8 2 2 2352.40 2370.82 105.38 o 10 2 2 22.82 30.62 10.69 o 12 2 2 78.02 87.05 20.87 o 14 2 2 176.27 194.19 32.34 o 16 2 2 5.30 0.00 13.73 o -15 3 2 12.30 0.00 14.85 o -13 3 2 240.52 305.53 41.24 o -11 3 2 255.28 238.84 33.28 o -9 3 2 19.24 34.01 13.82 o -7 3 2 1077.35 1062.82 48.14 o -5 3 2 999.94 1009.03 42.97 o -3 3 2 924.21 806.43 30.28 o -1 3 2 271.16 278.19 14.14 o 1 3 2 691.71 693.50 23.40 o 3 3 2 67.28 100.71 13.01 o 5 3 2 228.22 213.63 19.25 o 7 3 2 140.02 33.49 53.59 o 9 3 2 240.57 240.51 30.97 o 11 3 2 266.13 296.63 37.70 o 13 3 2 70.78 54.44 19.93 o 15 3 2 113.17 141.09 29.77 o -14 4 2 112.92 131.21 31.30 o -12 4 2 0.20 0.00 13.13 o -10 4 2 274.24 299.35 37.53 o -8 4 2 236.00 274.59 34.07 o -6 4 2 66.96 53.92 20.97 o -4 4 2 38.26 42.78 11.70 o -2 4 2 2.46 9.03 6.92 o 0 4 2 0.86 2.10 6.10 o 2 4 2 29.54 23.29 8.50 o 4 4 2 6.00 15.38 8.78 o 6 4 2 109.09 115.67 22.09 o 8 4 2 1.68 0.00 9.72 o 10 4 2 18.03 30.23 15.41 o 12 4 2 93.56 105.32 26.44 o 14 4 2 65.24 73.35 23.24 o -13 5 2 50.02 90.99 70.66 o -11 5 2 63.23 92.32 33.53 o -9 5 2 35.53 60.08 19.54 o -7 5 2 3.43 0.00 12.08 o -5 5 2 70.78 21.44 39.59 o -3 5 2 12.41 0.00 13.39 o -1 5 2 70.56 60.88 17.37 o 1 5 2 7.13 7.33 11.00 o 3 5 2 47.73 30.90 13.95 o 5 5 2 184.05 192.77 29.36 o 7 5 2 6.02 29.93 20.02 o 9 5 2 15.14 4.99 20.79 o 11 5 2 59.44 56.47 29.97 o -8 6 2 24.83 31.79 25.52 o -6 6 2 1.59 0.00 14.50 o -4 6 2 0.39 11.12 17.09 o -2 6 2 23.02 9.68 17.11 o 0 6 2 8.22 26.15 18.50 o 2 6 2 24.74 20.86 17.66 o 4 6 2 8.59 6.01 15.24 o 6 6 2 0.53 0.00 19.38 o 8 6 2 0.86 0.00 45.26 o -17 1 3 4.19 0.00 16.05 o -15 1 3 40.59 28.87 19.68 o -13 1 3 107.19 107.11 22.58 o -11 1 3 139.20 127.10 22.86 o -9 1 3 186.13 205.80 25.46 o -7 1 3 38.20 45.16 12.08 o -5 1 3 683.89 679.46 28.05 o -3 1 3 1745.29 1687.42 44.09 o -1 1 3 7927.75 8523.76 79.82 o 1 1 3 6713.65 6647.97 224.84 o 3 1 3 2528.98 2663.16 47.86 o 5 1 3 8456.24 9853.28 121.91 o 7 1 3 27.45 24.64 8.61 o 9 1 3 155.13 139.25 18.75 o 11 1 3 1893.25 1655.65 195.61 o 13 1 3 63.47 38.75 32.37 o 15 1 3 0.36 0.43 13.82 o 17 1 3 66.83 132.74 38.26 o -18 2 3 0.21 0.00 19.56 o -16 2 3 4.77 10.31 13.78 o -14 2 3 80.30 82.16 23.20 o -12 2 3 112.21 100.51 22.39 o -10 2 3 387.93 358.78 35.76 o -8 2 3 1261.35 1198.82 49.26 o -6 2 3 314.46 321.11 25.02 o -4 2 3 102.57 122.47 15.43 o -2 2 3 462.82 442.06 18.25 o 0 2 3 20.32 20.94 5.39 o 2 2 3 256.25 176.35 12.88 o 4 2 3 474.08 524.76 22.45 o 6 2 3 44.68 45.17 19.69 o 8 2 3 19.99 30.39 11.44 o 10 2 3 3.94 9.14 8.73 o 12 2 3 41.51 53.04 18.63 o 14 2 3 146.55 130.83 26.86 o 16 2 3 14.07 0.00 23.22 o -17 3 3 87.04 69.84 26.79 o -15 3 3 51.99 46.50 23.66 o -13 3 3 0.03 0.00 12.00 o -11 3 3 132.52 131.78 24.98 o -9 3 3 401.28 373.73 37.23 o -7 3 3 56.92 67.71 15.97 o -5 3 3 3953.16 3938.16 83.21 o -3 3 3 650.08 668.43 27.68 o -1 3 3 183.80 189.01 12.29 o 1 3 3 156.28 159.69 13.92 o 3 3 3 349.90 354.60 18.65 o 5 3 3 312.31 333.87 22.11 o 7 3 3 88.02 100.26 20.14 o 9 3 3 161.28 163.17 26.02 o 11 3 3 7.00 10.84 12.23 o 13 3 3 1.89 13.46 14.13 o 15 3 3 143.26 192.69 35.24 o -14 4 3 39.22 54.84 23.52 o -12 4 3 97.80 102.55 24.65 o -10 4 3 10.73 23.71 14.08 o -8 4 3 1078.88 1049.90 68.59 o -6 4 3 524.01 578.36 32.58 o -4 4 3 173.51 201.61 22.58 o -2 4 3 665.33 618.79 29.88 o 0 4 3 350.51 342.03 22.13 o 2 4 3 9.26 18.52 9.51 o 4 4 3 367.51 402.53 28.88 o 6 4 3 94.43 105.21 21.24 o 8 4 3 217.04 216.32 30.59 o 10 4 3 23.48 19.46 17.11 o 12 4 3 82.85 85.02 39.53 o 14 4 3 116.39 99.79 35.22 o -13 5 3 1.39 22.28 33.60 o -11 5 3 236.60 261.35 39.87 o -9 5 3 142.40 186.74 34.29 o -7 5 3 56.02 50.64 18.20 o -5 5 3 243.51 257.52 33.98 o -3 5 3 88.61 125.91 23.89 o -1 5 3 208.87 220.46 30.86 o 1 5 3 1242.31 1273.96 60.32 o 3 5 3 1.69 8.13 10.24 o 5 5 3 156.40 210.48 30.63 o 7 5 3 63.34 64.07 26.16 o 9 5 3 96.12 115.81 34.51 o 11 5 3 199.70 189.92 44.99 o -8 6 3 35.99 22.51 42.95 o -6 6 3 56.90 91.26 25.95 o -4 6 3 73.59 96.57 28.41 o -2 6 3 569.44 698.75 72.30 o 0 6 3 0.27 15.21 17.60 o 2 6 3 166.64 257.19 47.11 o 4 6 3 87.70 107.65 40.30 o 6 6 3 0.77 0.00 18.20 o 8 6 3 122.25 181.39 78.46 o -18 0 4 83.15 191.08 51.99 o -16 0 4 34.04 16.54 22.92 o -14 0 4 412.66 314.21 67.95 o -12 0 4 143.75 153.38 45.14 o -10 0 4 6.02 27.77 21.27 o -8 0 4 1066.13 1071.54 74.09 o -6 0 4 40.66 33.91 15.83 o -4 0 4 6945.64 7200.66 133.65 o -2 0 4 101251.75 83714.46 5303.65 o 0 0 4 19964.25 21060.44 247.68 o 2 0 4 7036.57 7720.96 156.92 o 4 0 4 8144.27 8103.81 80.63 o 6 0 4 1327.55 1262.29 62.05 o 8 0 4 4290.97 4423.47 84.10 o 10 0 4 6551.32 6400.31 213.17 o 12 0 4 1.97 18.79 20.32 o 14 0 4 13.81 28.83 23.99 o 16 0 4 53.66 29.90 32.26 o -17 1 4 34.84 36.62 20.95 o -15 1 4 70.89 93.19 29.38 o -13 1 4 13.16 13.76 13.51 o -11 1 4 231.22 263.52 31.86 o -9 1 4 1.47 2.38 8.31 o -7 1 4 442.15 440.21 27.08 o -5 1 4 15.34 7.33 5.62 o -3 1 4 1305.46 1276.04 29.98 o -1 1 4 460.93 499.26 10.48 o 1 1 4 74781.06 71647.80 2034.70 o 3 1 4 8619.41 9019.93 225.27 o 5 1 4 9542.19 7537.05 1891.22 o 7 1 4 8358.34 5925.06 2025.70 o 9 1 4 0.48 0.00 6.63 o 11 1 4 229.46 167.12 61.49 o 13 1 4 354.38 345.53 39.46 o 15 1 4 2.11 0.00 14.39 o 17 1 4 17.12 23.09 28.65 o -18 2 4 105.63 118.84 38.03 o -16 2 4 17.67 32.72 20.03 o -14 2 4 8.05 24.51 15.70 o -12 2 4 60.39 51.09 16.01 o -10 2 4 36.79 40.32 14.64 o -8 2 4 812.87 779.46 40.13 o -6 2 4 395.58 425.57 26.45 o -4 2 4 862.85 839.94 28.12 o -2 2 4 357.68 301.35 15.12 o 0 2 4 604.92 497.84 29.66 o 2 2 4 4944.99 5092.65 53.66 o 4 2 4 31509.49 33718.34 369.90 o 6 2 4 49.09 47.66 10.95 o 8 2 4 1022.74 975.31 38.22 o 10 2 4 275.11 266.40 26.89 o 12 2 4 1.14 0.00 9.55 o 14 2 4 85.15 113.76 25.27 o 16 2 4 308.94 337.52 56.17 o -17 3 4 71.83 88.96 28.81 o -15 3 4 31.20 67.17 24.61 o -13 3 4 8.69 5.57 13.06 o -11 3 4 1.41 21.45 12.46 o -9 3 4 64.16 72.36 18.39 o -7 3 4 0.01 0.00 11.48 o -5 3 4 1767.80 1807.04 49.29 o -3 3 4 59.64 55.64 11.53 o -1 3 4 132.95 145.73 10.79 o 1 3 4 925.56 884.98 26.74 o 3 3 4 117.82 119.12 13.12 o 5 3 4 513.12 539.20 27.45 o 7 3 4 2358.10 2616.41 71.45 o 9 3 4 40.28 25.76 12.76 o 11 3 4 100.27 135.15 25.70 o 13 3 4 112.60 133.37 27.37 o 15 3 4 9.87 30.35 18.47 o -14 4 4 89.71 119.81 41.04 o -12 4 4 360.02 383.66 45.56 o -10 4 4 4.84 9.77 12.18 o -8 4 4 189.47 222.87 26.88 o -6 4 4 59.26 65.11 14.78 o -4 4 4 1.98 15.79 10.50 o -2 4 4 832.54 737.75 45.41 o 0 4 4 330.08 307.27 24.59 o 2 4 4 2.33 9.72 9.06 o 4 4 4 15.54 23.79 15.17 o 6 4 4 6.05 0.00 22.63 o 8 4 4 19.59 24.22 27.30 o 10 4 4 183.61 227.29 42.99 o 12 4 4 38.46 16.11 23.28 o 14 4 4 0.22 16.64 20.19 o -13 5 4 1.61 29.15 20.88 o -11 5 4 108.38 112.71 26.33 o -9 5 4 6.81 5.16 14.60 o -7 5 4 0.20 4.53 12.69 o -5 5 4 96.50 109.85 22.43 o -3 5 4 69.75 90.18 20.53 o -1 5 4 1.07 0.00 10.28 o 1 5 4 5.23 5.36 11.45 o 3 5 4 5.94 13.11 14.29 o 5 5 4 115.39 138.70 35.25 o 7 5 4 5.63 0.00 17.29 o 9 5 4 32.72 47.98 24.14 o 11 5 4 9.26 3.37 20.36 o -8 6 4 58.20 80.83 33.09 o -6 6 4 33.89 60.24 21.97 o -4 6 4 0.09 7.24 18.79 o -2 6 4 12.29 12.49 16.96 o 0 6 4 41.63 46.43 21.06 o 2 6 4 10.73 20.82 18.91 o 4 6 4 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