#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204906.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_2204906_Fobs loop_ _publ_author_name 'Manivannan, Vadivelu' 'Vembu, Nagarajan' 'Nallu, Maruthai' 'Sivakumar, Kandasamy' 'Fronczek, Frank R.' _publ_section_title ; 2-Nitrophenyl 4-toluenesulfonate: supramolecular aggregation through weak C---H···O, C---H···\p and \p--\p interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o118 _journal_page_last o120 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.516 _cell_angle_gamma 90.000 _cell_length_a 7.9530 _cell_length_b 20.4680 _cell_length_c 7.9450 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7722 _[local]_cod_data_source_file is6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mv5/ C13 H11 O5 N S/ MONOCLINIC /P21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.68 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 10477.17 10650.27 606.71 o 4 0 0 792.41 803.38 40.51 o 6 0 0 84.54 87.40 12.83 o 10 0 0 21.10 171.57 110.00 o 2 1 0 3328.25 3115.16 93.94 o 3 1 0 1850.45 701.86 42.69 o 4 1 0 1510.81 1591.35 54.31 o 5 1 0 167.35 155.83 7.91 o 6 1 0 27.89 37.61 11.38 o 7 1 0 30.12 33.73 14.45 o 8 1 0 1.37 0.48 7.91 o 9 1 0 8.42 25.91 27.76 o 10 1 0 50.66 84.58 76.83 o 1 2 0 2350.55 2274.65 97.89 o 2 2 0 933.61 950.18 31.55 o 3 2 0 146.57 146.80 7.59 o 4 2 0 370.67 364.21 14.04 o 5 2 0 125.72 113.06 10.65 o 6 2 0 2.46 3.63 12.19 o 7 2 0 10.60 4.36 11.62 o 8 2 0 36.98 60.93 18.56 o 9 2 0 5.16 2.10 26.87 o 10 2 0 19.66 43.09 84.01 o 2 3 0 349.81 367.03 11.62 o 3 3 0 239.55 243.15 8.31 o 4 3 0 180.67 183.92 75.13 o 5 3 0 41.53 38.25 9.52 o 6 3 0 1.74 3.23 10.65 o 7 3 0 22.38 34.46 14.45 o 8 3 0 11.48 14.28 19.37 o 9 3 0 6.18 11.94 21.71 o 0 4 0 9562.09 10145.21 339.40 o 2 4 0 16534.29 17760.96 945.34 o 3 4 0 223.97 218.14 15.49 o 4 4 0 514.27 473.40 20.74 o 5 4 0 111.91 111.13 11.38 o 6 4 0 340.36 369.37 18.96 o 7 4 0 121.95 135.34 13.32 o 8 4 0 2.64 17.35 18.48 o 9 4 0 1.28 12.75 26.31 o 10 4 0 0.72 17.35 86.92 o 1 5 0 718.22 704.44 35.43 o 2 5 0 26.61 19.21 5.65 o 3 5 0 1009.39 1014.98 31.39 o 4 5 0 0.11 1.94 6.46 o 5 5 0 117.28 103.38 10.09 o 6 5 0 172.73 182.14 107.82 o 7 5 0 432.36 452.41 23.24 o 8 5 0 134.88 132.75 19.69 o 9 5 0 41.29 123.96 108.30 o 0 6 0 2756.51 2562.91 142.93 o 1 6 0 77.89 71.66 21.06 o 2 6 0 493.62 544.01 28.73 o 3 6 0 698.40 684.59 23.97 o 4 6 0 3.84 1.94 8.07 o 5 6 0 26.71 31.07 21.71 o 6 6 0 274.59 245.82 15.66 o 7 6 0 0.99 13.32 17.92 o 8 6 0 1.35 2.26 19.93 o 9 6 0 28.96 87.08 102.65 o 1 7 0 626.43 632.38 26.55 o 3 7 0 116.47 104.75 10.41 o 4 7 0 25.57 26.23 9.20 o 5 7 0 166.76 156.96 10.89 o 6 7 0 77.51 87.88 14.28 o 7 7 0 155.93 141.39 19.29 o 8 7 0 173.06 247.67 88.53 o 9 7 0 6.20 27.36 38.41 o 0 8 0 3413.27 3481.35 100.76 o 1 8 0 1628.63 1859.20 96.52 o 2 8 0 2756.70 2878.06 175.53 o 3 8 0 61.66 66.66 9.44 o 4 8 0 1513.03 1686.10 73.68 o 5 8 0 345.90 371.87 30.75 o 6 8 0 543.71 592.27 22.52 o 7 8 0 74.33 76.51 33.81 o 8 8 0 148.54 141.79 37.93 o 9 8 0 67.47 72.95 44.95 o 1 9 0 869.94 1456.34 130.01 o 2 9 0 1251.83 1311.24 81.99 o 3 9 0 29.54 51.81 10.57 o 4 9 0 89.08 83.45 11.54 o 5 9 0 311.01 334.83 50.28 o 6 9 0 57.99 74.97 16.79 o 7 9 0 28.38 19.93 19.53 o 8 9 0 55.20 128.15 79.09 o 9 9 0 2.37 0.97 8.07 o 0 10 0 45.25 61.30 12.61 o 1 10 0 645.24 736.64 52.29 o 2 10 0 169.68 141.71 41.00 o 3 10 0 34.25 39.38 10.01 o 4 10 0 714.84 726.96 32.76 o 5 10 0 0.67 3.23 10.81 o 6 10 0 1163.12 1291.23 47.45 o 7 10 0 48.27 121.46 141.71 o 8 10 0 21.81 30.75 34.86 o 9 10 0 8.88 39.95 38.66 o 1 11 0 12.12 21.31 11.70 o 2 11 0 193.89 217.73 19.53 o 3 11 0 126.20 126.70 16.95 o 4 11 0 102.59 138.81 19.37 o 5 11 0 136.86 129.69 18.16 o 6 11 0 258.85 283.59 17.84 o 7 11 0 4.47 1.29 8.07 o 8 11 0 76.03 91.03 41.00 o 9 11 0 1.24 40.51 40.03 o 0 12 0 765.70 1019.73 56.30 o 1 12 0 7.28 6.78 15.58 o 2 12 0 127.10 134.53 20.98 o 3 12 0 57.80 54.07 10.49 o 4 12 0 28.95 38.25 13.24 o 5 12 0 71.17 62.22 13.32 o 6 12 0 74.46 69.48 15.90 o 7 12 0 9.70 19.69 29.13 o 8 12 0 58.36 51.81 35.75 o 9 12 0 60.38 55.28 48.58 o 1 13 0 427.27 417.55 29.70 o 2 13 0 8.30 16.06 22.60 o 3 13 0 383.08 392.94 13.96 o 4 13 0 62.90 63.27 13.72 o 5 13 0 357.16 329.99 38.58 o 6 13 0 168.59 135.18 15.82 o 7 13 0 55.43 45.68 30.10 o 8 13 0 9.93 32.93 32.52 o 0 14 0 211.51 200.99 15.35 o 1 14 0 2.48 3.55 17.92 o 2 14 0 88.35 99.18 13.07 o 3 14 0 12.64 13.48 17.03 o 4 14 0 387.93 396.65 45.52 o 5 14 0 10.06 14.20 15.49 o 6 14 0 18.60 49.55 20.98 o 7 14 0 21.98 31.88 24.21 o 8 14 0 64.04 64.64 33.49 o 1 15 0 812.92 832.44 67.06 o 2 15 0 364.22 334.75 41.72 o 3 15 0 185.39 159.39 31.80 o 4 15 0 20.22 18.40 14.69 o 5 15 0 209.95 214.75 20.09 o 6 15 0 1.23 20.82 19.69 o 7 15 0 13.84 23.56 23.32 o 8 15 0 0.84 9.76 40.27 o 0 16 0 86.24 95.96 13.20 o 1 16 0 78.93 94.66 18.88 o 2 16 0 147.50 181.82 24.86 o 3 16 0 187.82 190.86 19.69 o 4 16 0 13.19 21.22 16.62 o 5 16 0 19.22 12.27 15.25 o 6 16 0 88.56 73.12 21.71 o 7 16 0 13.84 35.43 29.46 o 8 16 0 4.09 3.55 42.61 o 1 17 0 132.19 130.49 19.37 o 2 17 0 500.40 480.17 85.79 o 3 17 0 39.22 32.93 18.16 o 4 17 0 116.14 96.60 18.32 o 5 17 0 30.54 25.66 22.76 o 6 17 0 52.87 51.57 26.95 o 7 17 0 28.61 27.12 31.39 o 0 18 0 551.80 551.96 25.88 o 1 18 0 105.47 113.31 18.40 o 2 18 0 1397.37 1486.12 125.89 o 3 18 0 13.53 32.68 16.54 o 4 18 0 192.77 211.03 21.22 o 5 18 0 40.93 51.73 24.53 o 6 18 0 0.28 -8.39 23.48 o 7 18 0 14.42 13.15 25.99 o 1 19 0 222.38 207.00 24.05 o 2 19 0 29.70 88.77 80.70 o 3 19 0 96.07 108.79 20.01 o 4 19 0 14.30 24.21 18.80 o 5 19 0 0.09 6.54 23.97 o 6 19 0 1.19 6.38 29.13 o 7 19 0 1.74 2.42 32.04 o 1 20 0 174.71 177.54 24.29 o 2 20 0 252.13 190.70 59.64 o 3 20 0 12.50 15.25 31.64 o 4 20 0 38.17 42.69 20.58 o 5 20 0 0.23 6.05 22.27 o 6 20 0 1.43 13.56 27.92 o 1 21 0 62.90 69.48 30.51 o 2 21 0 29.94 35.35 26.63 o 3 21 0 45.56 62.46 39.38 o 4 21 0 3.68 11.70 23.89 o 5 21 0 0.09 2.74 27.68 o 6 21 0 2.41 4.76 29.62 o 0 22 0 152.03 146.88 34.92 o 1 22 0 32.93 41.24 31.47 o 2 22 0 232.80 232.02 51.89 o 3 22 0 0.19 3.39 32.93 o 4 22 0 93.18 97.73 27.28 o 5 22 0 1.04 12.02 27.28 o 1 23 0 157.78 149.70 31.47 o 2 23 0 0.04 4.04 44.63 o 3 23 0 37.89 39.22 36.40 o 4 23 0 15.00 13.24 29.54 o 5 23 0 67.44 77.55 36.24 o 0 24 0 9.64 7.75 41.09 o 1 24 0 3.31 -13.64 37.12 o 2 24 0 34.28 41.32 37.93 o 3 24 0 7.20 6.29 35.67 o 4 24 0 29.88 30.75 33.98 o 1 25 0 61.62 62.71 36.48 o 2 25 0 0.01 1.69 39.71 o 3 25 0 19.94 26.31 39.38 o 0 26 0 110.20 69.12 36.98 o 1 26 0 33.81 32.85 65.53 o -10 0 1 22.60 34.78 113.14 o -8 0 1 50.97 56.65 19.45 o -6 0 1 251.85 266.64 14.04 o -4 0 1 3242.65 3269.38 145.42 o -2 0 1 1699.98 1559.48 57.86 o 0 0 1 39.07 56.57 3.35 o 4 0 1 301.96 82.96 43.01 o 6 0 1 236.26 238.63 26.23 o 8 0 1 0.12 -1.69 31.64 o -10 1 1 27.13 13.40 80.38 o -9 1 1 27.62 29.46 26.07 o -8 1 1 35.86 29.78 15.33 o -7 1 1 25.64 21.71 11.94 o -6 1 1 23.50 28.73 9.20 o -5 1 1 24.80 15.25 7.75 o -4 1 1 117.48 133.32 6.70 o -3 1 1 646.66 588.64 18.56 o -2 1 1 2153.19 2019.80 54.72 o -1 1 1 2170.95 1990.34 49.31 o 0 1 1 4134.58 3416.89 181.61 o 1 1 1 990.73 876.98 91.27 o 2 1 1 26138.83 21286.65 552.81 o 3 1 1 653.39 692.82 19.85 o 4 1 1 1739.46 1806.67 57.78 o 5 1 1 438.43 503.01 23.56 o 6 1 1 43.61 49.07 11.62 o 7 1 1 118.59 131.38 13.40 o 8 1 1 48.67 56.73 20.26 o 9 1 1 1.38 347.90 64.32 o -10 2 1 2.02 281.08 82.96 o -9 2 1 144.00 203.13 57.38 o -8 2 1 44.00 50.60 15.25 o -7 2 1 143.64 148.89 17.67 o -6 2 1 19.27 21.79 9.93 o -5 2 1 17.76 21.14 7.59 o -4 2 1 442.69 501.00 16.95 o -3 2 1 184.63 177.70 6.62 o -2 2 1 218.11 216.04 8.31 o -1 2 1 217.93 206.11 5.65 o 0 2 1 2638.46 2720.52 104.85 o 1 2 1 2463.13 2377.55 64.72 o 2 2 1 2696.84 1847.18 54.55 o 3 2 1 1056.93 1017.00 36.15 o 4 2 1 1267.60 1336.74 42.53 o 5 2 1 193.15 175.20 9.60 o 6 2 1 96.02 113.22 12.51 o 7 2 1 4.76 2.34 15.17 o 8 2 1 7.90 2.10 20.50 o 9 2 1 5.05 18.16 60.77 o -10 3 1 0.01 5.08 45.27 o -9 3 1 30.15 44.47 31.47 o -8 3 1 287.61 281.81 18.64 o -7 3 1 15.18 12.67 14.12 o -6 3 1 19.33 11.94 12.99 o -5 3 1 0.17 5.33 7.75 o -4 3 1 22.28 29.46 6.78 o -3 3 1 83.72 72.63 7.34 o -2 3 1 3699.22 3470.41 98.21 o -1 3 1 859.01 835.50 22.68 o 0 3 1 14398.93 14865.66 907.37 o 1 3 1 4541.14 4971.14 154.62 o 2 3 1 347.63 308.76 29.78 o 3 3 1 598.86 538.28 18.48 o 4 3 1 3186.91 3331.04 120.25 o 5 3 1 0.58 2.50 9.68 o 6 3 1 410.35 397.62 19.05 o 7 3 1 16.15 22.44 12.27 o 8 3 1 60.58 57.54 20.58 o 9 3 1 0.02 -1.86 55.04 o -10 4 1 79.57 68.03 48.91 o -9 4 1 14.64 33.81 28.25 o -8 4 1 36.59 50.84 16.38 o -7 4 1 25.10 32.36 13.56 o -6 4 1 515.94 542.40 23.24 o -5 4 1 176.90 182.95 10.89 o -4 4 1 2.04 2.66 6.78 o -3 4 1 338.92 323.13 11.38 o -2 4 1 537.15 483.81 12.91 o -1 4 1 4509.45 4670.60 213.05 o 0 4 1 27.01 26.92 2.81 o 1 4 1 542.54 504.38 13.40 o 2 4 1 1160.97 1139.26 36.72 o 3 4 1 272.89 286.97 11.14 o 4 4 1 1636.09 1210.36 45.19 o 5 4 1 912.34 984.72 36.24 o 6 4 1 11.43 7.75 10.33 o 7 4 1 115.99 138.40 13.32 o 8 4 1 26.24 53.59 17.03 o 9 4 1 10.20 14.12 65.93 o -10 5 1 1.33 27.92 42.53 o -9 5 1 43.72 401.57 89.74 o -8 5 1 86.21 88.53 20.42 o -7 5 1 36.88 48.10 14.85 o -6 5 1 21.22 27.68 11.86 o -5 5 1 347.48 358.72 16.38 o -4 5 1 238.59 260.34 9.76 o -3 5 1 102.51 91.52 6.05 o -2 5 1 335.65 312.64 10.09 o -1 5 1 17.53 18.96 4.92 o 0 5 1 3328.22 3470.86 166.10 o 1 5 1 1390.28 1396.94 49.07 o 2 5 1 3945.24 4113.12 137.52 o 3 5 1 317.89 353.07 14.69 o 4 5 1 4132.11 4613.14 204.26 o 5 5 1 29.21 32.12 10.33 o 6 5 1 323.81 337.49 25.66 o 7 5 1 174.76 162.86 13.80 o 8 5 1 40.56 30.18 18.40 o 9 5 1 64.45 156.56 59.23 o -10 6 1 6.73 147.85 274.63 o -9 6 1 28.65 68.11 39.14 o -8 6 1 2.16 96.76 240.73 o -7 6 1 168.23 158.98 19.69 o -6 6 1 443.37 500.91 20.34 o -5 6 1 271.69 268.74 10.49 o -4 6 1 50.61 48.58 7.67 o -3 6 1 14.14 30.10 7.75 o -2 6 1 261.49 266.32 15.41 o -1 6 1 122.32 134.93 12.02 o 0 6 1 159.68 153.15 6.76 o 1 6 1 146.21 136.14 7.51 o 2 6 1 429.69 395.68 33.49 o 3 6 1 0.42 0.97 6.21 o 4 6 1 0.52 5.16 7.91 o 5 6 1 1163.03 1166.22 39.62 o 6 6 1 12.95 11.70 14.45 o 7 6 1 8.22 22.84 15.41 o 8 6 1 0.25 9.60 22.44 o 9 6 1 20.51 12.02 30.18 o -9 7 1 23.84 50.84 37.53 o -8 7 1 2.32 4.92 26.15 o -7 7 1 9.26 17.75 15.90 o -6 7 1 1758.19 1963.31 85.38 o -5 7 1 101.47 117.66 9.52 o -4 7 1 914.17 909.67 35.19 o -3 7 1 223.01 227.82 9.04 o -2 7 1 2473.20 2574.14 119.84 o -1 7 1 942.46 970.11 49.71 o 0 7 1 59.49 47.68 5.71 o 1 7 1 10.73 13.32 5.41 o 3 7 1 574.40 604.62 39.46 o 4 7 1 2298.50 2487.79 126.62 o 5 7 1 50.51 84.66 73.68 o 6 7 1 935.25 1064.70 45.92 o 7 7 1 0.89 -1.61 14.61 o 8 7 1 44.49 39.38 21.71 o 9 7 1 18.45 56.17 63.83 o -9 8 1 41.65 93.21 113.79 o -8 8 1 146.39 165.68 79.89 o -7 8 1 148.46 137.76 16.87 o -6 8 1 24.85 52.46 81.51 o -5 8 1 426.14 395.44 14.93 o -4 8 1 6.18 4.52 9.85 o -3 8 1 4.57 -0.40 7.26 o -2 8 1 1167.47 1348.77 82.72 o -1 8 1 1316.27 1384.19 65.21 o 0 8 1 1030.37 1144.85 71.70 o 1 8 1 650.33 625.60 20.90 o 2 8 1 23.14 31.39 9.68 o 3 8 1 248.62 227.66 9.36 o 4 8 1 0.26 10.73 8.47 o 5 8 1 608.38 590.01 59.64 o 6 8 1 2.23 1.86 15.41 o 7 8 1 68.60 67.79 16.71 o 8 8 1 32.05 73.52 72.55 o 9 8 1 29.26 12.35 56.41 o -9 9 1 74.64 763.52 85.62 o -8 9 1 175.48 158.58 53.51 o -7 9 1 200.04 199.66 57.30 o -6 9 1 233.40 252.19 15.25 o -5 9 1 1120.65 1260.56 52.05 o -4 9 1 177.25 173.99 10.89 o -3 9 1 72.11 81.43 9.44 o -2 9 1 54.99 74.73 9.28 o -1 9 1 551.02 610.51 29.70 o 0 9 1 850.85 1040.02 48.70 o 1 9 1 24.02 27.92 7.91 o 2 9 1 2440.91 2720.29 160.35 o 3 9 1 310.32 314.49 42.61 o 4 9 1 13.79 12.91 10.98 o 5 9 1 9.94 9.36 12.02 o 6 9 1 0.27 34.46 120.25 o 7 9 1 59.11 54.15 22.44 o 8 9 1 14.58 19.85 22.68 o 9 9 1 28.17 183.68 60.53 o -9 10 1 28.19 47.29 37.53 o -8 10 1 108.98 151.48 35.75 o -7 10 1 61.54 55.28 21.63 o -6 10 1 792.04 870.61 46.65 o -5 10 1 64.40 62.38 11.94 o -4 10 1 179.83 173.02 18.08 o -3 10 1 190.89 183.03 13.32 o -2 10 1 2008.49 2208.16 134.21 o -1 10 1 762.22 889.65 72.55 o 0 10 1 155.29 157.29 10.14 o 1 10 1 22.14 19.93 9.68 o 2 10 1 580.22 655.38 66.66 o 3 10 1 953.52 1103.11 118.31 o 4 10 1 15.93 30.34 10.81 o 5 10 1 83.61 83.12 11.46 o 6 10 1 5.19 3.63 10.09 o 7 10 1 82.61 86.59 21.87 o 8 10 1 123.39 99.18 30.10 o 9 10 1 10.96 28.73 94.42 o -9 11 1 4.11 52.38 106.93 o -8 11 1 160.14 198.61 38.17 o -6 11 1 168.05 166.08 15.25 o -5 11 1 128.07 122.26 12.75 o -4 11 1 1368.89 1494.59 59.15 o -3 11 1 190.18 195.94 12.59 o -2 11 1 583.80 589.04 30.10 o -1 11 1 0.57 3.71 12.02 o 0 11 1 467.07 438.57 21.60 o 1 11 1 659.64 792.65 43.82 o 2 11 1 979.31 1172.03 42.61 o 3 11 1 148.19 148.65 9.04 o 4 11 1 445.32 519.07 56.33 o 5 11 1 208.12 201.35 46.16 o 6 11 1 263.27 282.13 17.84 o 7 11 1 7.83 43.01 48.26 o 8 11 1 13.14 26.15 31.15 o 9 11 1 8.38 42.53 51.65 o -9 12 1 48.60 57.86 42.93 o -8 12 1 23.98 129.36 111.53 o -7 12 1 476.34 495.02 34.94 o -6 12 1 27.18 33.65 13.96 o -5 12 1 81.12 69.89 13.32 o -4 12 1 12.60 9.36 12.35 o -3 12 1 717.50 711.71 53.42 o -2 12 1 0.01 -3.79 11.78 o -1 12 1 189.63 193.85 22.76 o 0 12 1 1081.14 1196.81 53.64 o 1 12 1 34.29 20.50 9.85 o 2 12 1 732.29 781.43 82.64 o 3 12 1 154.36 158.98 26.39 o 4 12 1 84.04 69.00 11.54 o 5 12 1 540.70 562.73 53.75 o 6 12 1 3.92 13.80 26.23 o 7 12 1 205.63 202.56 29.94 o 8 12 1 7.59 60.28 57.38 o -8 13 1 6.51 -6.86 38.66 o -7 13 1 392.50 347.10 43.58 o -6 13 1 147.74 123.96 20.18 o -5 13 1 88.70 88.13 14.85 o -4 13 1 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