#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013865.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_2013865_Fobs loop_ _publ_author_name 'Howie, R. Alan' 'Low, John N.' 'Wardell, James L.' 'Glidewell, Christopher' _publ_section_title ; Hydrogen bonding in C-substituted nitroanilines: a chain of Rf̱{_3^3}(12) rings in 2-methanesulfonyl-4-nitroaniline ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o84 _journal_page_last o86 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2yc' _symmetry_space_group_name_H-M 'I 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.304 _cell_angle_gamma 90.000 _cell_length_a 15.8657 _cell_length_b 7.2366 _cell_length_c 16.4224 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sk1687Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'E mystery compound, C7 H8 N2 O4 S, now I2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.60 _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+1/2' 'x+1/2, -y+1/2, z+1' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z+1/2' '-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 6 0 0 3504.49 3320.38 71.21 o 8 0 0 554.16 608.10 16.16 o 10 0 0 7036.68 7036.64 231.08 o 12 0 0 388.18 445.21 16.17 o 14 0 0 4857.96 4968.09 109.29 o 16 0 0 2511.22 2776.71 153.10 o 18 0 0 120.23 137.99 26.07 o 1 1 0 833.64 596.97 75.28 o 3 1 0 3246.92 3072.25 36.11 o 5 1 0 1082.45 1018.70 13.16 o 7 1 0 173.66 123.96 3.41 o 9 1 0 5.30 4.04 3.81 o 11 1 0 117.48 90.06 5.11 o 13 1 0 940.75 942.20 20.75 o 15 1 0 84.42 64.06 10.24 o 17 1 0 742.60 721.64 37.62 o 19 1 0 76.50 70.45 23.01 o 0 2 0 19542.82 16109.26 1791.07 o 2 2 0 178.28 171.26 7.66 o 4 2 0 64.04 93.65 3.83 o 6 2 0 1774.66 1870.65 23.11 o 8 2 0 190.52 166.62 4.74 o 10 2 0 513.78 470.90 9.61 o 12 2 0 249.24 230.79 6.69 o 14 2 0 872.96 799.26 23.62 o 16 2 0 635.22 641.96 31.31 o 18 2 0 0.40 0.03 14.51 o 1 3 0 328.95 474.50 21.45 o 3 3 0 228.64 148.07 3.79 o 5 3 0 994.94 1022.96 15.40 o 7 3 0 2293.21 2248.17 33.61 o 9 3 0 278.71 273.30 7.23 o 11 3 0 607.93 650.21 12.92 o 13 3 0 231.59 231.08 10.54 o 15 3 0 162.43 135.06 11.61 o 17 3 0 83.34 98.16 18.82 o 0 4 0 3812.82 3805.48 216.74 o 2 4 0 513.87 536.55 11.92 o 4 4 0 57.11 94.37 4.06 o 6 4 0 18.62 33.38 3.85 o 8 4 0 805.94 847.01 14.52 o 10 4 0 346.14 327.14 8.35 o 12 4 0 217.89 217.56 8.29 o 14 4 0 1.71 -4.45 8.24 o 16 4 0 249.65 241.84 20.40 o 1 5 0 1311.62 1245.89 45.67 o 3 5 0 4834.24 4934.38 58.84 o 5 5 0 949.06 1031.83 15.25 o 7 5 0 3093.61 3120.21 49.05 o 9 5 0 1030.20 1101.19 19.92 o 11 5 0 1297.46 1349.17 26.74 o 13 5 0 552.38 529.95 17.77 o 15 5 0 50.57 35.57 11.71 o 0 6 0 787.38 580.18 22.36 o 2 6 0 144.18 109.86 5.84 o 4 6 0 3990.79 3836.75 50.75 o 6 6 0 4814.02 4798.79 63.46 o 8 6 0 624.84 639.95 12.83 o 10 6 0 4001.60 4093.61 60.36 o 12 6 0 534.72 515.28 20.26 o 14 6 0 743.03 789.17 33.87 o 1 7 0 1429.06 1375.70 42.11 o 3 7 0 279.77 238.84 7.86 o 5 7 0 364.03 342.01 10.12 o 7 7 0 3.83 0.00 8.92 o 9 7 0 15.07 19.90 5.02 o 11 7 0 15.07 10.98 8.66 o 0 8 0 37.29 0.00 21.50 o 2 8 0 6.28 -6.92 9.36 o 4 8 0 439.93 515.21 20.93 o 6 8 0 307.69 328.87 23.86 o 8 8 0 120.32 166.18 17.19 o 10 8 0 386.79 395.64 47.48 o 1 9 0 39.52 27.29 15.44 o 3 9 0 168.20 103.30 15.84 o 5 9 0 323.94 327.12 37.21 o -18 1 1 1018.94 1053.55 67.62 o -16 1 1 108.93 129.40 13.83 o -14 1 1 5.88 9.24 8.14 o -12 1 1 7723.08 8213.17 129.17 o -10 1 1 3677.95 3675.87 63.43 o -8 1 1 2872.86 2595.14 34.13 o -6 1 1 2870.00 3141.47 36.82 o -4 1 1 1068.39 1003.11 11.92 o -2 1 1 1054.92 934.64 10.54 o 0 1 1 31196.09 12177.50 3019.35 o 2 1 1 9446.70 8449.68 105.37 o 4 1 1 36301.99 33118.35 511.29 o 6 1 1 3324.94 3059.27 45.82 o 8 1 1 13014.04 13126.69 165.33 o 10 1 1 3280.61 3356.88 43.51 o 12 1 1 4054.95 4196.85 52.34 o 14 1 1 1198.26 1205.41 23.05 o 16 1 1 121.68 106.84 15.92 o 18 1 1 1627.46 1691.16 73.20 o -19 2 1 155.76 214.43 33.76 o -17 2 1 401.98 384.65 54.08 o -15 2 1 390.37 366.74 20.08 o -13 2 1 732.83 749.45 18.94 o -11 2 1 887.99 924.89 17.90 o -9 2 1 430.58 464.33 8.68 o -7 2 1 362.88 369.12 7.93 o -5 2 1 2934.73 2768.62 31.27 o -3 2 1 6904.85 6310.62 67.27 o -1 2 1 3494.11 3069.36 141.27 o 1 2 1 17050.68 14870.28 238.67 o 3 2 1 2420.37 2293.78 40.55 o 5 2 1 611.33 515.44 7.71 o 7 2 1 3394.59 3403.56 41.62 o 9 2 1 11.01 14.85 3.82 o 11 2 1 773.35 788.95 15.71 o 13 2 1 0.39 5.99 6.00 o 15 2 1 258.59 240.88 13.45 o 17 2 1 241.01 266.11 25.08 o -18 3 1 26.47 24.02 18.14 o -16 3 1 4.14 7.23 12.52 o -14 3 1 33.87 32.45 9.68 o -12 3 1 423.67 415.88 10.93 o -10 3 1 560.33 602.39 12.99 o -8 3 1 359.28 426.99 11.90 o -6 3 1 0.18 1.36 3.84 o -4 3 1 69.77 85.15 3.44 o -2 3 1 16830.68 17067.37 186.85 o 0 3 1 7428.07 7393.17 103.43 o 2 3 1 2128.20 2183.69 25.74 o 4 3 1 7940.48 8284.90 115.65 o 6 3 1 5653.08 5957.53 72.15 o 8 3 1 1194.05 1269.28 19.12 o 10 3 1 30.01 33.03 4.19 o 12 3 1 1709.31 1750.34 30.28 o 14 3 1 193.65 168.06 10.43 o 16 3 1 1.17 4.07 13.89 o -17 4 1 1.80 -4.36 18.16 o -15 4 1 1329.50 1408.38 46.99 o -13 4 1 519.70 524.72 21.34 o -11 4 1 600.45 621.73 15.35 o -9 4 1 1658.59 1705.07 29.59 o -7 4 1 421.40 423.87 12.70 o -5 4 1 3401.74 3402.47 40.11 o -3 4 1 1817.70 1546.24 22.03 o -1 4 1 10615.39 10543.45 434.40 o 1 4 1 89.31 18.15 4.45 o 3 4 1 4993.84 5599.43 83.64 o 5 4 1 4.97 20.26 4.12 o 7 4 1 238.38 197.53 6.28 o 9 4 1 396.99 381.35 9.62 o 11 4 1 2398.70 2538.79 40.09 o 13 4 1 46.27 43.57 6.30 o 15 4 1 881.84 905.69 30.85 o 17 4 1 193.47 195.35 22.41 o -16 5 1 63.23 46.69 15.86 o -14 5 1 346.24 334.10 17.00 o -12 5 1 25.62 24.43 6.87 o -10 5 1 15.46 14.71 4.25 o -8 5 1 717.13 728.98 14.69 o -6 5 1 4435.20 4498.90 60.62 o -4 5 1 14.28 14.15 3.49 o -2 5 1 466.46 454.26 11.10 o 0 5 1 156.74 160.80 5.66 o 2 5 1 135.74 116.76 4.56 o 4 5 1 1004.46 958.00 13.38 o 6 5 1 323.69 316.72 7.52 o 8 5 1 1184.81 1206.11 20.21 o 10 5 1 1403.94 1500.30 27.82 o 12 5 1 19.14 23.73 5.29 o 14 5 1 600.44 567.26 30.94 o 16 5 1 352.33 322.79 70.54 o -15 6 1 257.32 252.80 22.46 o -13 6 1 17.80 20.47 9.91 o -11 6 1 292.77 266.18 12.89 o -9 6 1 311.65 324.20 10.05 o -7 6 1 6.97 5.07 4.19 o -5 6 1 1.26 9.53 3.98 o -3 6 1 321.10 343.12 8.37 o -1 6 1 7.17 26.05 4.84 o 1 6 1 1037.55 1087.19 20.06 o 3 6 1 13.86 9.35 4.13 o 5 6 1 1208.45 1134.50 24.53 o 7 6 1 448.98 470.36 9.63 o 9 6 1 1226.84 1188.06 22.87 o 11 6 1 695.88 683.95 18.06 o 13 6 1 82.35 58.86 11.55 o -12 7 1 473.16 489.89 26.95 o -10 7 1 62.03 49.57 6.44 o -8 7 1 1801.17 1756.20 51.41 o -6 7 1 3821.79 3829.53 56.62 o -4 7 1 504.34 478.94 14.10 o -2 7 1 2725.92 2737.61 65.42 o 0 7 1 238.10 213.32 9.37 o 2 7 1 842.29 821.85 27.11 o 4 7 1 1555.18 1473.94 37.81 o 6 7 1 34.77 38.09 6.51 o 8 7 1 970.97 967.39 27.61 o 10 7 1 1175.38 1122.81 52.46 o 12 7 1 50.52 60.02 9.53 o -9 8 1 2.36 0.00 13.96 o -7 8 1 150.54 150.20 11.79 o -5 8 1 69.25 45.91 8.34 o -3 8 1 3.07 10.85 8.22 o -1 8 1 62.42 36.14 12.52 o 1 8 1 443.66 434.98 22.40 o 3 8 1 262.78 188.25 12.54 o 5 8 1 86.65 102.02 14.29 o 7 8 1 21.72 16.39 10.94 o 9 8 1 106.99 132.29 17.84 o -4 9 1 2.12 10.89 21.93 o -2 9 1 1122.73 1214.00 53.65 o 0 9 1 398.09 420.64 27.87 o 2 9 1 494.58 520.80 45.91 o 4 9 1 1208.16 1262.80 67.86 o -18 0 2 1205.74 1236.13 97.70 o -16 0 2 807.62 832.31 64.89 o -14 0 2 3030.44 3226.83 73.98 o -12 0 2 3095.07 3194.68 64.48 o -10 0 2 483.42 505.10 16.17 o -8 0 2 10148.13 10480.42 304.72 o -6 0 2 2.55 48.85 6.40 o -4 0 2 31149.95 27579.50 436.65 o -2 0 2 3473.04 2956.11 139.69 o 2 0 2 18159.68 17050.29 273.00 o 6 0 2 4415.86 4374.03 75.82 o 8 0 2 42271.65 42644.02 1052.14 o 10 0 2 5054.47 5098.02 91.71 o 12 0 2 4994.64 5394.04 171.38 o 14 0 2 131.49 123.66 12.31 o 16 0 2 2130.45 2265.81 88.35 o 18 0 2 1116.85 1078.34 61.65 o -19 1 2 121.70 97.58 20.30 o -17 1 2 0.10 4.64 15.75 o -15 1 2 120.95 110.31 10.37 o -13 1 2 139.38 153.14 8.79 o -11 1 2 3290.05 3370.23 57.39 o -9 1 2 1693.83 1668.35 24.93 o -7 1 2 5656.01 5797.88 75.15 o -5 1 2 1768.31 1734.77 21.67 o -3 1 2 5136.69 5251.50 66.64 o -1 1 2 2782.40 2503.78 54.48 o 1 1 2 6871.42 6490.84 91.49 o 3 1 2 16067.54 15266.09 193.26 o 5 1 2 25.90 36.32 4.88 o 7 1 2 11516.98 11527.04 192.34 o 9 1 2 3311.89 3320.23 79.90 o 11 1 2 863.21 866.94 17.40 o 13 1 2 1905.24 1870.66 30.53 o 15 1 2 66.05 76.37 7.95 o 17 1 2 222.96 187.77 22.43 o -18 2 2 64.86 52.86 13.89 o -16 2 2 135.75 120.33 17.22 o -14 2 2 314.06 284.30 13.49 o -12 2 2 855.50 848.35 17.74 o -10 2 2 22.23 37.24 5.95 o -8 2 2 60.64 94.07 3.81 o -6 2 2 480.77 578.60 8.34 o -4 2 2 104.48 164.80 3.60 o -2 2 2 878.77 850.24 11.53 o 0 2 2 8857.43 8122.98 105.44 o 2 2 2 4.40 38.49 21.88 o 4 2 2 3467.43 3373.68 42.17 o 6 2 2 504.78 547.54 9.46 o 8 2 2 274.88 366.54 7.22 o 10 2 2 4692.60 4826.80 62.37 o 12 2 2 562.85 595.04 13.36 o 14 2 2 571.18 533.69 14.90 o 16 2 2 1369.12 1474.06 81.25 o 18 2 2 172.78 204.68 33.74 o -17 3 2 841.10 791.81 37.60 o -15 3 2 41.26 56.15 9.68 o -13 3 2 996.98 1051.78 23.53 o -11 3 2 2610.03 2723.95 49.67 o -9 3 2 646.75 591.54 11.79 o -7 3 2 1270.10 1239.54 18.11 o -5 3 2 166.96 206.95 4.97 o -3 3 2 2.65 7.23 6.26 o -1 3 2 2327.36 2065.72 23.79 o 1 3 2 68.17 103.19 4.41 o 3 3 2 4644.20 4345.23 75.46 o 5 3 2 33.38 71.54 3.85 o 7 3 2 1627.05 1633.50 25.02 o 9 3 2 24.99 25.32 3.62 o 11 3 2 16.71 18.59 4.43 o 13 3 2 238.80 242.78 10.61 o 15 3 2 466.10 488.39 22.26 o 17 3 2 143.98 126.12 34.64 o -18 4 2 631.68 507.29 49.47 o -16 4 2 671.75 611.78 38.14 o -14 4 2 484.38 445.24 19.42 o -12 4 2 1130.31 1139.17 24.62 o -10 4 2 414.27 460.14 11.49 o -8 4 2 179.76 213.28 7.45 o -6 4 2 77.57 97.11 3.97 o -4 4 2 378.94 334.96 7.27 o -2 4 2 159.12 204.89 5.09 o 0 4 2 1203.58 1272.44 26.11 o 2 4 2 1958.68 1987.42 31.84 o 4 4 2 676.78 713.41 11.50 o 6 4 2 56.17 66.51 3.45 o 8 4 2 133.29 158.80 6.71 o 10 4 2 394.61 356.11 9.66 o 12 4 2 311.27 294.39 11.39 o 14 4 2 1.55 0.00 8.90 o 16 4 2 309.13 262.10 25.14 o -15 5 2 497.03 510.81 48.96 o -13 5 2 40.91 15.53 10.30 o -11 5 2 1286.95 1269.25 24.76 o -9 5 2 119.93 110.32 6.01 o -7 5 2 1366.28 1372.81 27.20 o -5 5 2 1260.14 1330.31 19.60 o -3 5 2 545.47 565.23 20.80 o -1 5 2 11581.15 11924.32 153.79 o 1 5 2 197.07 180.29 5.04 o 3 5 2 5360.70 5411.90 74.62 o 5 5 2 1658.08 1578.36 28.09 o 7 5 2 601.67 596.22 14.78 o 9 5 2 1059.20 1019.72 18.45 o 11 5 2 4.14 1.09 5.82 o 13 5 2 971.36 941.85 29.04 o 15 5 2 450.35 426.62 23.09 o -14 6 2 4112.76 4370.21 147.11 o -12 6 2 27.37 30.42 8.22 o -10 6 2 1733.87 1801.47 33.43 o -8 6 2 3191.24 3245.37 64.16 o -6 6 2 221.06 189.90 8.24 o -4 6 2 3710.97 3306.90 256.34 o -2 6 2 3680.62 3145.08 300.56 o 0 6 2 307.38 309.25 12.20 o 2 6 2 2368.05 2255.42 42.71 o 4 6 2 877.33 990.22 22.93 o 6 6 2 3254.65 3324.19 60.80 o 8 6 2 985.65 965.88 18.96 o 10 6 2 39.01 53.66 5.14 o 12 6 2 2386.64 2446.45 95.80 o 14 6 2 280.99 223.60 18.55 o -13 7 2 46.59 49.89 16.60 o -11 7 2 57.17 48.52 8.96 o -9 7 2 2.91 -1.36 5.82 o -7 7 2 0.51 -4.28 4.28 o -5 7 2 0.99 8.43 4.57 o -3 7 2 5.58 13.06 7.28 o -1 7 2 122.75 93.35 6.62 o 1 7 2 7.05 2.42 5.29 o 3 7 2 1080.10 990.57 22.02 o 5 7 2 624.98 575.07 18.06 o 7 7 2 445.91 369.53 23.08 o 9 7 2 529.20 483.67 27.05 o 11 7 2 4.25 -2.20 12.67 o -10 8 2 561.70 537.96 34.19 o -8 8 2 1057.85 1113.88 52.47 o -6 8 2 240.81 250.64 15.07 o -4 8 2 1243.92 1260.36 44.10 o -2 8 2 9.50 -2.72 8.91 o 0 8 2 380.83 345.47 14.98 o 2 8 2 175.27 221.82 13.34 o 4 8 2 1387.50 1312.94 41.91 o 6 8 2 1557.05 1676.67 77.15 o 8 8 2 3.03 2.74 13.52 o -5 9 2 57.65 37.23 18.24 o -3 9 2 175.53 140.10 33.11 o -1 9 2 176.19 138.27 15.84 o 1 9 2 37.82 5.34 48.76 o 3 9 2 156.65 152.55 23.01 o -20 1 3 779.10 660.47 64.98 o -18 1 3 172.21 168.24 20.31 o -16 1 3 3070.02 3297.11 106.47 o -14 1 3 1315.12 1363.80 28.57 o -12 1 3 6081.73 6095.30 85.95 o -10 1 3 3268.38 3182.88 51.20 o -8 1 3 1891.07 2060.71 30.20 o -6 1 3 1211.85 1424.39 19.68 o -4 1 3 10570.89 9388.25 125.68 o -2 1 3 24642.32 21180.17 456.09 o 0 1 3 10776.21 9466.94 108.80 o 2 1 3 7341.10 6681.97 70.10 o 4 1 3 140.30 77.98 3.85 o 6 1 3 2868.67 3167.16 78.60 o 8 1 3 772.92 927.92 21.08 o 10 1 3 4263.04 4408.27 64.66 o 12 1 3 910.06 968.67 20.80 o 14 1 3 6365.17 6630.89 148.30 o 16 1 3 2771.15 2767.44 83.01 o 18 1 3 946.29 950.40 86.49 o -19 2 3 1019.43 930.94 50.09 o -17 2 3 7.94 6.77 13.84 o -15 2 3 1045.76 1127.26 31.30 o -13 2 3 66.64 81.17 8.15 o -11 2 3 400.69 403.10 12.23 o -9 2 3 41.73 34.76 4.22 o -7 2 3 1228.97 1206.34 16.98 o -5 2 3 3373.40 3233.95 40.59 o -3 2 3 10205.49 9525.00 122.51 o -1 2 3 615.43 646.77 34.16 o 1 2 3 995.67 911.80 22.51 o 3 2 3 1584.76 1437.52 24.33 o 5 2 3 607.74 640.35 12.32 o 7 2 3 615.74 617.49 16.43 o 9 2 3 47.69 51.97 4.00 o 11 2 3 320.08 310.97 8.67 o 13 2 3 46.26 35.95 6.18 o 15 2 3 196.82 176.35 17.19 o 17 2 3 149.61 174.41 20.35 o -18 3 3 184.69 122.29 22.32 o -16 3 3 43.53 35.21 10.82 o -14 3 3 0.98 -7.21 7.21 o -12 3 3 596.47 580.91 17.85 o -10 3 3 244.10 198.66 8.17 o -8 3 3 30.59 48.97 7.22 o -6 3 3 195.27 238.01 8.20 o -4 3 3 732.79 852.48 13.53 o -2 3 3 3262.92 2956.72 157.02 o 0 3 3 858.48 904.21 12.78 o 2 3 3 2441.06 2603.13 41.12 o 4 3 3 338.04 443.85 7.30 o 6 3 3 2446.04 2452.97 31.67 o 8 3 3 839.02 991.88 15.82 o 10 3 3 614.39 672.34 13.92 o 12 3 3 9.91 5.93 5.27 o 14 3 3 46.99 49.02 7.15 o 16 3 3 637.31 606.95 35.23 o -17 4 3 0.25 -0.03 20.47 o -15 4 3 733.51 808.50 30.93 o -13 4 3 1236.08 1176.98 28.74 o -11 4 3 58.59 51.62 8.19 o -9 4 3 2361.44 2493.36 44.16 o -7 4 3 1235.41 1296.97 19.64 o -5 4 3 1281.37 1327.68 21.43 o -3 4 3 1511.27 1426.44 77.02 o -1 4 3 1.02 5.45 5.45 o 1 4 3 1730.98 1885.81 30.65 o 3 4 3 6578.77 6392.17 75.43 o 5 4 3 2193.22 2358.49 33.23 o 7 4 3 11426.17 12191.89 135.70 o 9 4 3 681.39 654.44 14.54 o 11 4 3 4266.80 4444.74 69.32 o 13 4 3 288.80 294.00 12.06 o 15 4 3 297.48 244.39 19.14 o -16 5 3 456.73 476.56 41.81 o -14 5 3 2734.93 2827.05 74.27 o -12 5 3 317.39 321.10 12.48 o -10 5 3 2885.58 3199.36 86.51 o -8 5 3 1218.45 1271.28 21.45 o -6 5 3 3625.95 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