#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202138.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_2202138_Fobs loop_ _publ_author_name 'Vembu, Nagarajan' 'Nallu, Maruthai' 'Garrison, Jered' 'Hindi, Khadijah' 'Youngs, Wiley J.' _publ_section_title ; 4-Methoxyphenyl 4-toluenesulfonate: supramolecular aggregation through C---H···O and C---H···\p interactions ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o830 _journal_page_last o832 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.049 _cell_angle_gamma 90.000 _cell_length_a 14.7783 _cell_length_b 5.6665 _cell_length_c 16.1335 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7655 _[local]_cod_data_source_file ob6243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KW in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.79 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4.06 2.82 0.60 o 2 0 0 8684.38 8465.20 220.10 o 3 0 0 3122.32 2948.61 77.70 o 4 0 0 11629.86 12006.53 312.75 o 5 0 0 2530.91 2180.22 58.46 o 6 0 0 330.41 259.43 9.15 o 7 0 0 24.50 38.67 5.34 o 8 0 0 2938.56 2894.09 78.17 o 9 0 0 1128.06 1041.98 34.46 o 10 0 0 1659.45 1822.84 51.35 o 11 0 0 1145.29 1118.05 33.51 o 12 0 0 11.38 16.81 4.37 o 13 0 0 17.64 30.62 5.61 o 14 0 0 88.48 98.86 8.93 o 15 0 0 161.62 206.94 17.97 o 16 0 0 37.40 50.03 14.57 o 17 0 0 57.77 90.84 14.09 o 1 1 0 4472.68 4881.15 90.37 o 2 1 0 2324.62 2435.76 49.91 o 3 1 0 5772.51 5778.69 130.04 o 4 1 0 19411.60 19855.55 398.51 o 5 1 0 127.92 122.34 3.85 o 6 1 0 2892.95 2896.61 54.88 o 7 1 0 463.51 495.84 11.08 o 8 1 0 90.87 111.30 4.18 o 9 1 0 116.93 103.13 5.02 o 10 1 0 2.07 2.67 2.11 o 11 1 0 480.77 449.09 12.47 o 12 1 0 15.32 19.28 4.54 o 13 1 0 370.91 379.62 15.69 o 14 1 0 18.50 35.28 5.47 o 15 1 0 78.97 80.00 7.01 o 16 1 0 147.31 184.68 10.65 o 17 1 0 2.30 29.53 13.36 o 18 1 0 150.60 218.60 19.92 o 0 2 0 409.22 361.03 13.72 o 1 2 0 89.04 103.91 3.57 o 2 2 0 211.00 197.14 5.23 o 3 2 0 582.95 601.49 15.14 o 4 2 0 3.22 12.72 2.45 o 5 2 0 1830.57 1864.87 39.80 o 6 2 0 65.50 77.63 5.92 o 7 2 0 1166.54 1085.49 24.59 o 8 2 0 147.63 121.89 5.24 o 9 2 0 26.38 29.10 4.61 o 10 2 0 351.73 344.38 12.12 o 11 2 0 46.93 55.99 5.89 o 12 2 0 59.80 70.01 6.08 o 13 2 0 71.60 81.84 6.72 o 14 2 0 69.98 70.45 10.94 o 15 2 0 266.95 281.12 15.15 o 16 2 0 40.62 56.76 8.20 o 17 2 0 125.25 147.88 16.67 o 1 3 0 508.32 587.00 13.06 o 2 3 0 106.39 106.21 4.13 o 3 3 0 569.72 673.30 16.41 o 4 3 0 185.48 163.68 6.10 o 5 3 0 287.77 270.55 8.60 o 6 3 0 270.81 260.39 9.75 o 7 3 0 68.67 90.69 6.31 o 8 3 0 70.97 72.19 5.81 o 9 3 0 186.29 190.30 8.75 o 10 3 0 43.59 51.59 6.29 o 11 3 0 318.37 286.29 11.66 o 12 3 0 151.81 144.06 9.33 o 13 3 0 89.64 101.35 7.25 o 14 3 0 141.03 165.72 9.06 o 15 3 0 71.21 83.23 7.37 o 16 3 0 45.45 56.95 8.57 o 0 4 0 43.38 26.58 4.57 o 1 4 0 1631.71 1649.22 33.33 o 2 4 0 24.44 48.54 4.49 o 3 4 0 582.78 584.61 15.44 o 4 4 0 0.00 1.41 3.37 o 5 4 0 180.51 179.84 8.47 o 6 4 0 154.07 138.00 7.55 o 7 4 0 0.00 4.78 3.92 o 8 4 0 95.07 94.73 6.95 o 9 4 0 26.09 28.57 5.32 o 10 4 0 273.23 267.02 11.54 o 11 4 0 17.91 19.83 5.53 o 12 4 0 33.76 46.28 9.40 o 13 4 0 63.00 82.38 7.78 o 14 4 0 79.12 89.13 7.44 o 15 4 0 0.27 19.05 6.84 o 1 5 0 81.47 84.16 6.67 o 2 5 0 48.29 71.99 6.59 o 3 5 0 198.57 172.14 8.84 o 4 5 0 797.11 769.30 28.68 o 5 5 0 22.39 38.86 5.80 o 6 5 0 50.26 60.45 6.91 o 7 5 0 130.80 113.73 7.55 o 8 5 0 26.52 39.00 10.87 o 9 5 0 1.07 12.69 4.73 o 10 5 0 0.33 6.19 4.59 o 11 5 0 7.27 10.53 4.77 o 12 5 0 60.39 91.33 8.09 o 13 5 0 11.00 12.82 5.58 o 0 6 0 810.59 776.74 47.61 o 1 6 0 268.49 247.53 13.27 o 2 6 0 9.84 42.51 11.62 o 3 6 0 60.07 64.99 8.94 o 4 6 0 41.10 56.87 8.42 o 5 6 0 74.68 113.26 8.66 o 6 6 0 15.24 18.77 4.74 o 7 6 0 5.86 20.99 5.08 o 8 6 0 236.85 219.59 10.77 o 9 6 0 112.65 127.75 14.44 o 10 6 0 192.58 185.17 10.38 o 1 7 0 86.41 134.53 15.06 o 2 7 0 0.33 28.14 10.44 o 3 7 0 121.35 136.29 12.37 o 4 7 0 131.78 151.37 10.75 o 5 7 0 53.92 67.51 11.32 o -17 1 1 19.76 29.14 7.38 o -16 1 1 74.25 90.84 9.04 o -15 1 1 168.65 167.29 13.04 o -14 1 1 20.96 37.84 5.75 o -13 1 1 0.56 3.31 3.80 o -12 1 1 669.17 636.13 21.94 o -11 1 1 116.84 111.27 4.80 o -10 1 1 1112.31 1079.72 22.60 o -9 1 1 139.61 144.14 5.00 o -8 1 1 4.91 11.79 2.50 o -7 1 1 362.65 376.22 8.93 o -6 1 1 6342.15 6542.84 121.60 o -5 1 1 657.56 696.31 14.25 o -4 1 1 1592.82 1718.65 32.72 o -3 1 1 1.82 3.33 1.53 o -2 1 1 35517.86 38582.95 708.05 o -1 1 1 900.86 1040.44 21.79 o 0 1 1 1368.79 1524.69 28.79 o 1 1 1 77.91 91.72 3.70 o 2 1 1 3579.38 3917.61 101.25 o 3 1 1 26.89 23.64 2.07 o 4 1 1 242.10 262.05 6.15 o 5 1 1 1803.67 1851.43 35.53 o 6 1 1 2854.38 2909.03 55.21 o 7 1 1 65.05 69.85 3.30 o 8 1 1 481.34 495.23 11.41 o 9 1 1 26.01 32.01 3.09 o 10 1 1 11.06 16.19 3.04 o 11 1 1 3.25 7.58 3.44 o 12 1 1 35.14 33.84 5.06 o 13 1 1 0.03 3.14 3.87 o 14 1 1 32.48 28.95 5.39 o 15 1 1 33.42 60.55 7.91 o 16 1 1 34.20 35.66 6.77 o 17 1 1 40.14 66.06 16.03 o -17 2 1 0.25 15.17 6.11 o -16 2 1 110.63 111.60 14.97 o -15 2 1 19.33 19.90 4.85 o -14 2 1 202.02 223.54 12.22 o -13 2 1 73.03 81.54 6.79 o -12 2 1 13.45 15.97 4.66 o -11 2 1 160.49 145.17 7.55 o -10 2 1 210.63 211.85 8.87 o -9 2 1 949.49 961.94 23.84 o -8 2 1 109.38 104.83 4.17 o -7 2 1 600.56 614.65 13.56 o -6 2 1 3380.88 3587.42 67.92 o -5 2 1 27.26 26.52 2.96 o -4 2 1 94.69 89.55 4.04 o -3 2 1 137.11 158.71 4.15 o -2 2 1 109.00 107.69 3.65 o -1 2 1 904.15 1003.51 19.98 o 0 2 1 181.19 193.48 5.20 o 1 2 1 4717.03 5306.93 98.90 o 2 2 1 2905.43 3207.14 73.76 o 3 2 1 161.17 197.73 7.43 o 4 2 1 1402.45 1579.33 33.89 o 5 2 1 1011.04 1136.21 25.16 o 6 2 1 599.39 688.17 18.30 o 7 2 1 344.65 357.85 9.94 o 8 2 1 361.21 398.06 12.78 o 9 2 1 79.82 91.87 5.99 o 10 2 1 17.95 19.70 4.48 o 11 2 1 63.91 67.35 6.62 o 12 2 1 29.83 30.31 5.36 o 13 2 1 323.29 306.97 13.45 o 14 2 1 71.20 91.72 7.50 o 15 2 1 65.14 83.12 7.32 o 16 2 1 231.75 268.13 14.23 o 17 2 1 2.84 13.01 6.02 o -17 3 1 150.37 188.48 20.89 o -16 3 1 42.48 68.99 9.03 o -15 3 1 31.25 45.51 6.83 o -14 3 1 53.25 74.21 7.53 o -13 3 1 41.49 56.40 6.74 o -12 3 1 420.71 407.92 14.63 o -11 3 1 3.70 7.60 4.43 o -10 3 1 684.65 625.94 19.13 o -9 3 1 504.39 465.72 14.98 o -8 3 1 54.71 68.16 5.96 o -7 3 1 345.43 345.36 11.81 o -6 3 1 39.50 32.24 3.52 o -5 3 1 1410.60 1456.88 32.42 o -4 3 1 338.05 341.16 9.76 o -3 3 1 3300.69 3583.35 68.13 o -2 3 1 2078.82 2322.54 44.95 o -1 3 1 0.86 3.62 1.89 o 0 3 1 2149.64 2464.20 47.53 o 1 3 1 562.11 621.14 13.59 o 2 3 1 38.90 79.16 3.48 o 3 3 1 1361.08 1431.27 31.59 o 4 3 1 101.35 139.16 5.46 o 5 3 1 1611.96 1654.11 40.87 o 6 3 1 103.16 90.54 7.01 o 7 3 1 195.09 201.63 8.73 o 8 3 1 20.86 28.76 4.91 o 9 3 1 337.34 313.33 11.85 o 10 3 1 108.02 102.49 6.96 o 11 3 1 40.49 45.56 7.57 o 12 3 1 424.08 405.22 14.93 o 13 3 1 81.25 91.54 7.03 o 14 3 1 160.60 181.11 9.73 o 15 3 1 98.23 115.81 8.22 o 16 3 1 65.09 78.17 14.65 o -15 4 1 196.68 206.49 12.50 o -14 4 1 152.23 179.85 11.55 o -13 4 1 254.82 241.31 12.31 o -12 4 1 15.90 18.59 9.11 o -11 4 1 218.62 235.08 12.00 o -10 4 1 4.39 -1.64 4.12 o -9 4 1 4.24 5.82 3.98 o -8 4 1 724.00 683.03 20.67 o -7 4 1 318.13 296.45 12.10 o -6 4 1 5515.27 5432.32 125.97 o -5 4 1 34.48 36.90 5.20 o -4 4 1 1794.11 1828.63 40.60 o -3 4 1 412.15 424.93 12.10 o -2 4 1 69.37 75.99 4.80 o -1 4 1 787.02 821.96 20.31 o 0 4 1 137.08 151.61 5.42 o 1 4 1 92.51 106.02 5.34 o 2 4 1 898.33 938.18 22.49 o 3 4 1 1009.73 1003.03 26.93 o 4 4 1 1831.72 1825.24 55.68 o 5 4 1 1288.11 1269.86 33.33 o 6 4 1 490.22 483.84 16.41 o 7 4 1 20.76 16.48 4.76 o 8 4 1 408.96 339.21 12.99 o 9 4 1 418.90 379.81 14.11 o 10 4 1 201.33 172.91 11.63 o 11 4 1 573.36 561.67 18.99 o 12 4 1 16.01 25.95 5.86 o 13 4 1 74.07 118.98 9.47 o 14 4 1 130.46 136.83 12.69 o 15 4 1 32.88 81.12 19.92 o -13 5 1 55.50 62.83 9.04 o -12 5 1 457.91 428.22 16.32 o -11 5 1 62.53 76.28 7.79 o -10 5 1 714.58 622.46 27.41 o -9 5 1 68.60 69.55 7.01 o -8 5 1 3.54 14.27 4.89 o -7 5 1 1420.95 1331.77 56.16 o -6 5 1 21.98 35.03 5.82 o -5 5 1 64.52 67.73 7.50 o -4 5 1 497.61 495.76 16.56 o -3 5 1 504.11 472.02 15.71 o -2 5 1 3504.45 3449.79 94.90 o -1 5 1 622.90 623.03 19.37 o 0 5 1 282.78 275.66 15.63 o 1 5 1 98.05 108.36 6.92 o 2 5 1 15.41 26.40 4.99 o 3 5 1 296.55 294.13 11.86 o 4 5 1 742.15 661.35 20.38 o 5 5 1 248.48 227.68 10.29 o 6 5 1 4.42 7.43 4.22 o 7 5 1 1295.60 1123.17 31.51 o 8 5 1 638.61 589.30 24.40 o 9 5 1 300.24 302.56 16.34 o 10 5 1 56.86 62.09 7.10 o 11 5 1 24.62 22.85 5.84 o 12 5 1 63.01 81.67 10.26 o 13 5 1 5.52 26.50 12.14 o -11 6 1 125.41 111.73 17.00 o -10 6 1 6.20 18.87 5.56 o -9 6 1 201.71 214.09 10.71 o -8 6 1 79.22 87.52 7.19 o -7 6 1 0.23 21.30 4.83 o -6 6 1 155.91 149.35 8.77 o -5 6 1 18.19 35.26 6.52 o -4 6 1 37.73 47.20 7.57 o -3 6 1 19.25 19.76 6.25 o -2 6 1 130.07 133.41 9.86 o -1 6 1 394.73 349.02 19.75 o 0 6 1 2.41 22.87 7.78 o 1 6 1 462.69 404.46 19.19 o 2 6 1 27.28 43.77 7.80 o 3 6 1 0.63 9.50 6.05 o 4 6 1 168.09 138.23 9.98 o 5 6 1 38.84 48.02 6.37 o 6 6 1 0.41 -4.04 4.04 o 7 6 1 7.48 18.50 5.54 o 8 6 1 2.33 13.74 4.88 o 9 6 1 185.13 199.57 10.41 o 10 6 1 214.33 225.94 15.47 o -5 7 1 7.12 33.30 7.84 o -4 7 1 0.30 21.34 7.72 o -3 7 1 12.44 39.80 15.30 o -2 7 1 1.71 22.51 7.72 o -1 7 1 6.36 17.65 9.72 o 0 7 1 13.72 26.02 9.40 o 1 7 1 12.01 19.62 7.53 o 2 7 1 10.40 31.97 10.44 o 3 7 1 37.57 56.58 8.41 o 4 7 1 19.24 35.86 7.21 o 5 7 1 82.53 100.61 10.93 o -15 0 2 72.14 112.38 9.60 o -14 0 2 1368.68 1480.77 55.12 o -13 0 2 81.35 92.31 6.87 o -12 0 2 4668.52 4388.79 118.48 o -11 0 2 766.56 714.20 22.59 o -10 0 2 3.06 8.22 3.45 o -9 0 2 1366.84 1289.92 36.76 o -8 0 2 323.16 363.76 17.84 o -7 0 2 18.84 19.19 3.26 o -6 0 2 10.45 7.87 2.61 o -5 0 2 124.26 93.42 5.65 o -4 0 2 49191.93 46603.51 1208.83 o -3 0 2 3515.12 3382.62 110.44 o -2 0 2 12206.55 12481.21 405.99 o -1 0 2 156.20 190.32 7.38 o 0 0 2 27.92 41.65 2.04 o 1 0 2 707.71 663.19 18.22 o 2 0 2 4468.55 4244.85 134.86 o 3 0 2 420.15 378.35 14.07 o 4 0 2 813.17 781.58 22.23 o 5 0 2 2474.87 2319.30 62.30 o 6 0 2 192.69 198.18 7.94 o 7 0 2 593.10 538.38 17.10 o 8 0 2 30.66 31.23 4.29 o 9 0 2 89.86 65.77 5.31 o 10 0 2 316.34 286.68 11.59 o 11 0 2 476.13 485.66 29.57 o 12 0 2 214.58 204.39 12.16 o 13 0 2 36.46 45.18 7.56 o 14 0 2 390.01 406.10 27.69 o 16 0 2 2.35 10.69 12.14 o 17 0 2 10.60 47.61 15.06 o -17 1 2 4.09 9.98 7.04 o -16 1 2 498.40 522.53 25.92 o -15 1 2 45.46 52.50 10.64 o -14 1 2 8.04 21.76 4.64 o -13 1 2 425.70 431.44 15.21 o -12 1 2 0.75 2.78 2.49 o -11 1 2 1217.43 1206.71 25.16 o -10 1 2 485.34 470.79 11.33 o -9 1 2 64.56 58.01 3.30 o -8 1 2 8794.38 9116.41 169.43 o -7 1 2 277.41 252.22 6.54 o -6 1 2 1349.45 1248.13 24.62 o -5 1 2 154.78 141.64 4.17 o -4 1 2 7998.56 8298.63 153.46 o -3 1 2 3314.24 3357.80 62.73 o -2 1 2 384.26 371.18 7.89 o -1 1 2 9791.22 10836.79 199.71 o 0 1 2 7.15 12.08 1.49 o 1 1 2 822.04 857.60 20.62 o 2 1 2 6081.58 5865.96 132.20 o 3 1 2 2054.60 1886.42 43.56 o 4 1 2 225.83 170.05 5.53 o 5 1 2 10.44 8.00 2.35 o 6 1 2 0.40 1.80 1.71 o 7 1 2 838.14 797.99 16.86 o 8 1 2 487.11 460.04 10.85 o 9 1 2 57.36 70.17 3.68 o 10 1 2 226.37 212.17 8.61 o 11 1 2 157.24 128.91 7.10 o 12 1 2 3.33 8.50 4.05 o 13 1 2 235.48 234.09 10.43 o 14 1 2 26.75 30.84 6.40 o 15 1 2 141.27 152.69 9.86 o 16 1 2 41.74 71.32 10.28 o 17 1 2 28.07 46.59 8.97 o -18 2 2 23.73 27.99 9.06 o -17 2 2 35.17 41.50 9.27 o -16 2 2 66.08 83.74 8.34 o -15 2 2 113.41 124.70 11.53 o -14 2 2 147.72 160.13 8.38 o -13 2 2 153.28 160.80 9.47 o -12 2 2 546.28 528.21 16.57 o -11 2 2 25.97 32.57 4.86 o -10 2 2 236.75 225.98 7.88 o -9 2 2 31.31 40.53 3.89 o -8 2 2 1257.81 1206.69 24.68 o -7 2 2 866.76 879.99 18.47 o -6 2 2 360.67 375.87 9.06 o -5 2 2 2617.71 2545.45 53.37 o -4 2 2 520.85 602.48 13.31 o -3 2 2 28.21 27.07 2.61 o -2 2 2 130.54 111.86 4.63 o -1 2 2 6.80 5.81 1.88 o 0 2 2 1659.13 2029.52 38.83 o 1 2 2 226.21 216.88 7.40 o 2 2 2 1484.34 1706.48 40.62 o 3 2 2 1485.99 1541.72 37.11 o 4 2 2 932.12 917.86 29.94 o 5 2 2 267.51 250.14 8.85 o 6 2 2 144.77 168.94 7.15 o 7 2 2 126.69 104.11 5.86 o 8 2 2 187.06 165.14 7.65 o 9 2 2 2.42 0.62 3.53 o 10 2 2 433.26 366.10 12.88 o 11 2 2 30.01 27.32 5.25 o 12 2 2 99.66 99.98 7.03 o 13 2 2 44.06 47.03 6.19 o 14 2 2 109.23 110.27 7.78 o 15 2 2 282.39 276.44 14.34 o 16 2 2 13.47 30.69 6.82 o 17 2 2 65.02 102.01 15.54 o -17 3 2 80.12 102.90 12.25 o -16 3 2 106.60 123.15 9.88 o -15 3 2 136.75 122.44 13.36 o -14 3 2 6.79 20.39 5.84 o -13 3 2 114.99 121.70 7.71 o -12 3 2 0.03 3.19 4.64 o -11 3 2 85.74 94.11 7.64 o -10 3 2 118.58 117.57 7.01 o -9 3 2 172.82 169.86 8.16 o -8 3 2 196.33 173.53 7.87 o -7 3 2 469.70 466.95 15.05 o -6 3 2 724.32 692.67 17.13 o -5 3 2 24.42 24.86 2.50 o -4 3 2 160.14 160.87 5.22 o -3 3 2 95.79 78.85 3.62 o -2 3 2 306.19 315.04 8.12 o -1 3 2 1854.42 2278.62 44.13 o 0 3 2 3.68 4.34 2.00 o 1 3 2 839.01 988.38 20.49 o 2 3 2 35.40 28.03 3.15 o 3 3 2 5.96 16.34 3.22 o 4 3 2 43.63 45.81 4.97 o 5 3 2 176.19 174.16 7.74 o 6 3 2 10.03 6.72 3.59 o 7 3 2 7.43 7.58 3.80 o 8 3 2 230.23 230.29 9.80 o 9 3 2 283.14 263.94 10.90 o 10 3 2 27.90 32.43 5.53 o 11 3 2 0.02 4.93 4.05 o 12 3 2 331.50 314.73 12.86 o 13 3 2 8.36 17.69 4.85 o 14 3 2 87.36 90.45 7.76 o 15 3 2 0.90 10.52 7.78 o 16 3 2 2.76 28.89 23.32 o -15 4 2 159.27 168.57 14.08 o -14 4 2 8.38 5.67 5.47 o -13 4 2 65.67 74.98 9.55 o -12 4 2 61.32 64.75 6.91 o -11 4 2 28.23 34.52 5.99 o -10 4 2 1.76 -0.05 3.94 o -9 4 2 179.48 168.45 10.52 o -8 4 2 278.69 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