#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013808.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_2013808_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; \p-Stacked hydrogen-bonded dimers in 2-(2-nitrophenylaminocarbonyl)benzoic acid, and hydrogen-bonded sheets in orthorhombic and monoclinic polymorphs of 2-(4-nitrophenylaminocarbonyl)benzoic acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o120 _journal_page_last o124 _journal_volume 60 _journal_year 2004 _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 100.578 _cell_angle_gamma 90.000 _cell_length_a 10.2098 _cell_length_b 9.3749 _cell_length_c 27.4090 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7715 _[local]_cod_data_source_file gg1204IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.44 _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 3687.53 3195.92 248.46 o 4 0 0 638.99 653.44 23.70 o 6 0 0 100.88 59.78 39.92 o 12 0 0 5.16 146.52 104.77 o 1 1 0 950.18 1008.09 23.81 o 2 1 0 10929.71 11484.29 361.18 o 3 1 0 10204.79 10435.59 257.04 o 4 1 0 10.87 13.65 8.34 o 5 1 0 233.53 267.17 18.26 o 6 1 0 56.72 100.92 20.27 o 10 1 0 114.12 103.15 61.81 o 11 1 0 89.37 0.00 59.17 o 12 1 0 594.57 644.79 88.83 o 0 2 0 17578.13 16389.88 380.49 o 1 2 0 1897.02 1837.74 45.47 o 2 2 0 57886.88 59079.44 1678.57 o 3 2 0 2419.69 2493.59 49.10 o 4 2 0 1225.38 1250.82 37.82 o 5 2 0 2373.45 2402.51 55.41 o 6 2 0 257.11 289.94 29.23 o 7 2 0 0.14 0.00 20.47 o 9 2 0 470.41 447.67 61.41 o 10 2 0 220.71 264.67 81.47 o 11 2 0 852.57 983.10 88.59 o 12 2 0 32.50 72.82 73.55 o 1 3 0 22685.73 22041.18 444.51 o 2 3 0 13422.53 14031.13 272.38 o 3 3 0 374.64 331.10 11.89 o 4 3 0 146.18 193.64 20.20 o 5 3 0 17.09 60.90 21.03 o 6 3 0 320.71 334.18 41.95 o 7 3 0 117.04 125.45 41.95 o 11 3 0 3.83 -21.08 105.59 o 12 3 0 179.79 61.41 102.55 o 0 4 0 4934.97 4866.09 83.95 o 1 4 0 146.12 155.19 6.15 o 2 4 0 1752.39 1957.45 53.59 o 3 4 0 15.69 5.07 10.13 o 4 4 0 1577.05 1853.86 76.33 o 5 4 0 1364.46 1576.46 71.61 o 6 4 0 229.59 361.14 42.76 o 7 4 0 27.03 63.84 21.28 o 11 4 0 106.27 101.33 81.06 o 12 4 0 186.42 122.00 122.00 o 1 5 0 1506.40 1787.81 83.04 o 2 5 0 1479.44 1509.83 34.74 o 3 5 0 459.53 478.32 22.11 o 4 5 0 3733.91 3717.49 101.71 o 5 5 0 273.18 283.81 18.98 o 6 5 0 153.56 163.24 13.87 o 7 5 0 2058.64 1913.41 179.76 o 8 5 0 421.72 375.95 36.58 o 9 5 0 1.25 60.80 60.80 o 10 5 0 0.42 -80.86 80.86 o 11 5 0 141.73 80.86 121.19 o 0 6 0 2721.48 2467.46 77.36 o 1 6 0 1343.63 1375.70 106.26 o 2 6 0 748.91 769.77 27.29 o 3 6 0 720.61 755.80 35.10 o 4 6 0 598.90 549.49 29.40 o 5 6 0 4.31 94.18 50.36 o 6 6 0 1988.59 1957.94 100.88 o 7 6 0 1031.16 1142.19 102.34 o 8 6 0 5.03 -10.23 28.80 o 9 6 0 39.72 66.99 48.93 o 10 6 0 3.50 40.53 81.27 o 11 6 0 93.49 60.80 101.33 o 1 7 0 12.96 28.62 15.48 o 2 7 0 1618.53 1718.30 44.34 o 3 7 0 1377.06 1285.29 51.83 o 4 7 0 29.53 55.91 69.82 o 5 7 0 134.86 139.43 49.85 o 6 7 0 340.50 361.54 60.39 o 7 7 0 32.80 40.53 28.66 o 8 7 0 0.88 81.47 61.20 o 9 7 0 104.96 61.20 81.67 o 10 7 0 82.97 -40.73 81.67 o 0 8 0 333.27 302.73 52.69 o 1 8 0 2.14 128.25 35.85 o 2 8 0 5.17 40.63 28.68 o 3 8 0 64.85 172.46 70.83 o 4 8 0 0.00 10.03 28.23 o 5 8 0 2041.15 1916.93 91.05 o 6 8 0 86.60 67.92 33.24 o 7 8 0 6.94 -60.39 60.39 o 8 8 0 14.94 81.27 81.27 o 9 8 0 293.52 285.95 81.67 o 1 9 0 18.99 101.13 40.53 o 2 9 0 435.27 477.96 60.90 o 3 9 0 103.36 125.65 33.72 o 4 9 0 589.35 603.92 80.66 o 5 9 0 159.30 200.02 59.99 o 6 9 0 15.93 39.92 59.99 o 7 9 0 33.30 40.13 80.46 o 8 9 0 109.97 60.80 81.06 o 1 10 0 164.75 100.92 60.59 o 2 10 0 160.46 121.80 60.80 o 3 10 0 310.01 264.06 61.00 o 4 10 0 69.64 202.46 60.80 o 5 10 0 341.32 342.90 80.66 o 6 10 0 264.20 161.11 80.46 o 7 10 0 2.58 0.00 80.66 o 1 11 0 2.82 60.59 80.86 o 2 11 0 8.06 -40.53 60.80 o 3 11 0 30.11 0.00 61.00 o 4 11 0 32.58 81.47 61.00 o 5 11 0 11.35 -81.27 81.27 o 0 12 0 29.25 161.72 80.86 o 1 12 0 2.90 20.27 81.06 o 2 12 0 0.01 60.19 80.46 o -11 0 1 265.38 375.32 83.50 o -5 0 1 1818.46 1861.57 134.26 o -3 0 1 252.87 243.54 15.16 o 3 0 1 2540.22 2210.57 59.22 o 5 0 1 549.62 506.76 63.03 o 11 0 1 1371.15 1365.72 126.86 o -12 1 1 36.15 126.46 105.38 o -11 1 1 251.60 267.10 82.28 o -10 1 1 113.52 82.08 61.61 o -6 1 1 29.99 39.92 19.86 o -5 1 1 630.47 655.93 30.23 o -4 1 1 2081.14 2116.63 76.72 o -3 1 1 19435.27 19679.25 722.95 o -2 1 1 3975.80 3999.66 154.43 o -1 1 1 159.07 195.53 8.38 o 1 1 1 366.75 366.41 9.70 o 2 1 1 28.48 56.44 8.32 o 3 1 1 1571.56 1528.58 45.29 o 4 1 1 230.17 231.36 14.00 o 5 1 1 12.18 -5.09 10.18 o 6 1 1 673.89 642.98 106.09 o 10 1 1 245.03 230.52 59.24 o 11 1 1 189.41 233.18 65.71 o 12 1 1 9.70 -103.76 103.76 o -11 2 1 30.48 40.53 81.27 o -10 2 1 488.10 527.12 81.47 o -9 2 1 675.27 587.51 81.47 o -7 2 1 76.31 81.06 20.27 o -6 2 1 606.67 606.36 40.94 o -5 2 1 2090.67 2220.90 63.43 o -4 2 1 713.48 777.49 30.97 o -3 2 1 367.11 415.14 17.47 o -2 2 1 82048.92 83954.53 2873.49 o -1 2 1 27.03 38.32 7.24 o 0 2 1 34575.91 32107.71 583.89 o 1 2 1 369.47 397.50 8.09 o 2 2 1 1833.90 2180.94 109.45 o 3 2 1 376.03 413.67 13.55 o 4 2 1 2135.57 2402.05 52.11 o 5 2 1 1007.88 997.31 58.80 o 6 2 1 6.08 20.67 20.67 o 9 2 1 150.36 81.67 61.41 o 10 2 1 309.01 388.50 82.08 o 11 2 1 47.32 83.32 58.94 o 12 2 1 104.05 72.93 73.70 o -12 3 1 25.45 20.87 103.56 o -11 3 1 445.68 483.70 79.95 o -7 3 1 1406.31 1505.76 84.51 o -6 3 1 28.92 102.75 20.67 o -5 3 1 3897.04 3973.07 108.01 o -4 3 1 369.20 356.29 20.20 o -3 3 1 30.86 51.58 8.03 o -2 3 1 146.89 575.54 182.05 o -1 3 1 2707.00 3108.75 147.72 o 0 3 1 14514.14 13857.33 166.33 o 1 3 1 817.53 964.14 63.43 o 2 3 1 2138.43 2507.21 45.00 o 3 3 1 27.46 24.02 9.78 o 4 3 1 175.38 273.58 30.04 o 5 3 1 965.72 986.40 40.75 o 6 3 1 182.31 168.00 21.08 o 11 3 1 80.91 63.23 105.38 o 12 3 1 93.24 72.73 88.18 o -12 4 1 1.44 182.80 101.53 o -11 4 1 112.62 81.06 101.33 o -6 4 1 2448.16 2772.37 130.51 o -5 4 1 373.70 400.64 29.09 o -4 4 1 1142.21 1346.39 64.19 o -3 4 1 57.37 54.55 9.10 o -2 4 1 1108.69 1257.71 31.38 o -1 4 1 548.65 506.11 13.37 o 0 4 1 355.38 659.02 51.57 o 1 4 1 37.87 172.02 26.39 o 2 4 1 3407.09 3307.23 63.12 o 3 4 1 69.98 112.31 15.52 o 4 4 1 4520.98 4652.34 78.13 o 5 4 1 44.11 88.72 50.16 o 6 4 1 797.03 828.06 43.37 o 7 4 1 392.59 341.68 42.96 o 11 4 1 8.65 121.60 101.33 o -11 5 1 9.13 0.00 80.86 o -10 5 1 420.54 424.98 81.06 o -9 5 1 53.17 101.53 81.06 o -8 5 1 92.52 40.73 40.73 o -7 5 1 0.77 399.81 123.72 o -6 5 1 121.43 128.14 13.87 o -5 5 1 870.43 1037.15 41.13 o -4 5 1 359.74 486.44 29.52 o -3 5 1 338.19 385.70 22.33 o -2 5 1 303.17 343.55 20.97 o -1 5 1 49.63 134.24 19.97 o 0 5 1 479.49 545.49 13.68 o 1 5 1 4203.65 4328.94 62.31 o 2 5 1 793.31 827.75 22.68 o 3 5 1 708.50 890.32 68.89 o 4 5 1 422.10 521.90 47.76 o 5 5 1 58.64 74.25 17.12 o 6 5 1 637.91 631.44 39.78 o 7 5 1 19.66 85.78 19.41 o 8 5 1 205.56 177.88 33.99 o 9 5 1 46.76 81.06 81.06 o 10 5 1 34.13 -20.27 80.86 o 11 5 1 49.57 242.58 101.13 o -11 6 1 212.51 61.00 101.53 o -10 6 1 70.40 81.27 81.47 o -9 6 1 35.77 0.00 81.67 o -8 6 1 72.34 -61.20 61.20 o -7 6 1 23.75 142.67 61.20 o -6 6 1 189.40 258.78 20.54 o -5 6 1 738.44 711.98 42.70 o -4 6 1 67.61 191.89 71.93 o -3 6 1 272.04 309.85 51.59 o -2 6 1 1230.33 1293.14 74.27 o -1 6 1 161.82 226.07 30.77 o 0 6 1 6.53 279.90 51.29 o 1 6 1 294.17 357.75 15.53 o 2 6 1 326.26 269.81 25.97 o 3 6 1 80.92 151.72 19.14 o 4 6 1 0.11 27.02 23.39 o 5 6 1 802.91 697.15 42.85 o 6 6 1 10.85 50.87 28.80 o 7 6 1 19.85 51.07 30.60 o 8 6 1 321.08 201.06 48.98 o 9 6 1 7.03 37.71 48.83 o 10 6 1 3.54 20.27 101.33 o 11 6 1 43.83 121.39 81.06 o -10 7 1 10.27 -20.47 81.87 o -9 7 1 8.40 61.41 81.87 o -8 7 1 15.27 40.73 61.20 o -7 7 1 15.47 36.40 70.83 o -6 7 1 5.99 -10.03 50.16 o -5 7 1 1169.45 1346.39 70.58 o -4 7 1 851.67 732.84 109.74 o -3 7 1 0.00 167.07 68.85 o -2 7 1 951.36 1023.06 52.77 o -1 7 1 667.11 708.71 41.59 o 0 7 1 120.25 119.61 15.45 o 1 7 1 189.53 230.48 26.08 o 2 7 1 466.67 500.06 71.54 o 3 7 1 1073.94 1109.71 53.63 o 4 7 1 94.72 -8.11 61.20 o 5 7 1 101.70 71.91 40.03 o 6 7 1 14.74 80.46 42.70 o 7 7 1 102.99 131.83 42.99 o 8 7 1 32.85 30.50 91.70 o 9 7 1 15.61 40.73 81.67 o 10 7 1 1.51 183.41 101.94 o -9 8 1 300.66 265.69 81.67 o -8 8 1 159.14 202.86 60.80 o -7 8 1 11.02 0.00 60.39 o -6 8 1 173.12 99.71 59.78 o -5 8 1 40.22 298.72 59.78 o -4 8 1 98.75 100.32 28.37 o -3 8 1 830.54 723.21 50.66 o -2 8 1 5.06 62.84 34.06 o -1 8 1 1275.46 1161.23 41.26 o 0 8 1 26.89 79.33 36.37 o 1 8 1 438.21 434.40 24.47 o 2 8 1 26.48 13.56 23.48 o 3 8 1 0.28 30.30 28.52 o 4 8 1 454.54 460.51 42.42 o 5 8 1 42.77 289.13 42.27 o 6 8 1 241.82 200.02 42.42 o 7 8 1 131.29 161.32 80.66 o 8 8 1 172.85 121.80 81.27 o 9 8 1 0.45 142.87 81.67 o -8 9 1 50.76 121.60 101.33 o -7 9 1 129.56 40.13 60.19 o -6 9 1 4.12 20.06 59.99 o -5 9 1 46.17 40.13 60.19 o -4 9 1 0.35 100.92 60.59 o -3 9 1 608.58 607.73 71.13 o -2 9 1 28.49 30.40 28.66 o -1 9 1 42.08 20.06 40.33 o 0 9 1 94.11 92.77 26.83 o 1 9 1 91.42 40.53 40.53 o 2 9 1 51.43 155.07 50.87 o 3 9 1 27.78 16.25 33.69 o 4 9 1 54.66 110.35 50.16 o 5 9 1 8.75 20.06 59.99 o 6 9 1 134.19 99.91 80.05 o 7 9 1 91.23 180.97 80.46 o 8 9 1 0.03 40.53 81.06 o -7 10 1 57.96 20.27 80.86 o -6 10 1 2.99 -60.59 60.59 o -5 10 1 55.65 182.19 81.06 o -4 10 1 109.73 264.27 61.00 o -3 10 1 7.48 122.20 61.00 o -2 10 1 10.05 101.33 40.53 o -1 10 1 6.39 -59.99 59.99 o 0 10 1 52.05 80.46 40.13 o 1 10 1 175.98 161.72 60.59 o 2 10 1 70.63 60.80 60.80 o 3 10 1 223.72 182.39 60.80 o 4 10 1 104.68 161.52 80.66 o 5 10 1 24.46 100.52 80.46 o 6 10 1 2.33 60.19 80.46 o 7 10 1 22.36 0.00 80.66 o -5 11 1 50.98 163.34 61.20 o -4 11 1 39.73 40.94 61.41 o -3 11 1 22.28 0.00 61.20 o -2 11 1 3.98 -20.27 61.00 o 0 11 1 9.79 20.06 60.39 o 1 11 1 16.38 20.27 60.59 o 2 11 1 16.00 -81.06 81.06 o 3 11 1 362.14 426.39 81.27 o 4 11 1 1.49 40.53 81.06 o 5 11 1 60.20 40.53 81.06 o -2 12 1 88.56 0.00 80.46 o -1 12 1 75.53 -20.27 57.18 o 0 12 1 2.61 -10.13 57.18 o 1 12 1 43.63 -40.53 81.06 o -12 0 2 5.49 -20.87 103.96 o -6 0 2 2970.16 2934.13 115.19 o -4 0 2 2934.22 3331.18 247.45 o -2 0 2 70992.25 75375.97 4538.32 o 2 0 2 2708.61 2444.33 55.06 o 4 0 2 1776.53 1717.39 102.04 o 6 0 2 202.65 201.24 40.33 o 10 0 2 2968.95 3098.25 192.73 o 12 0 2 238.22 231.64 105.38 o -12 1 2 594.84 576.01 79.69 o -11 1 2 925.18 961.21 123.42 o -10 1 2 175.38 378.36 84.10 o -6 1 2 974.58 727.95 62.62 o -5 1 2 285.96 293.29 20.47 o -4 1 2 16136.25 16334.27 546.87 o -3 1 2 410.07 539.22 30.00 o -2 1 2 9531.44 10291.43 290.40 o -1 1 2 2318.10 2318.67 78.30 o 1 1 2 427.55 439.93 11.73 o 2 1 2 13247.19 12818.44 222.57 o 3 1 2 2769.81 2773.86 68.48 o 4 1 2 6213.77 6175.16 181.88 o 5 1 2 0.33 -10.13 11.73 o 6 1 2 21.05 0.00 20.47 o 9 1 2 130.63 166.38 62.42 o 10 1 2 33.73 62.42 83.29 o 11 1 2 22.77 -52.58 59.46 o 12 1 2 11.39 73.49 74.29 o -12 2 2 156.00 227.08 65.05 o -11 2 2 322.56 333.72 193.44 o -10 2 2 647.41 677.08 105.99 o -7 2 2 514.93 538.67 40.33 o -5 2 2 38.03 126.95 57.44 o -4 2 2 116.02 115.80 9.26 o -3 2 2 49.95 54.99 9.15 o -2 2 2 3625.70 5230.38 769.03 o -1 2 2 3.15 10.34 10.34 o 0 2 2 5140.15 4808.15 86.28 o 1 2 2 2490.78 2390.88 47.02 o 2 2 2 50932.62 49271.98 914.88 o 3 2 2 2264.75 2224.90 39.39 o 4 2 2 262.62 294.92 12.88 o 5 2 2 15.49 23.20 11.25 o 6 2 2 128.41 145.10 20.67 o 7 2 2 0.36 -20.87 20.87 o 9 2 2 567.72 471.99 82.28 o 10 2 2 118.34 104.29 59.01 o 11 2 2 104.79 71.78 65.04 o 12 2 2 650.12 472.17 101.13 o -12 3 2 78.65 130.51 80.06 o -11 3 2 4.27 190.09 84.51 o -7 3 2 337.82 324.05 40.73 o -5 3 2 4725.07 5720.92 660.77 o -4 3 2 6.10 25.31 10.10 o -3 3 2 242.51 247.60 11.30 o -2 3 2 1973.53 2060.83 55.11 o -1 3 2 4956.76 4840.82 97.64 o 0 3 2 2.39 129.45 49.30 o 1 3 2 2057.02 1968.70 31.46 o 2 3 2 4919.39 4989.34 91.37 o 3 3 2 544.11 575.72 11.81 o 4 3 2 3635.38 3907.83 95.19 o 5 3 2 692.09 739.34 61.49 o 6 3 2 165.59 209.95 21.08 o 11 3 2 11.43 -42.15 84.31 o 12 3 2 65.54 -18.90 93.53 o -12 4 2 232.80 268.00 87.45 o -11 4 2 1.66 40.53 101.33 o -7 4 2 1593.44 1632.82 85.52 o -5 4 2 145.03 161.31 92.01 o -4 4 2 4264.39 4484.35 113.11 o -3 4 2 63.00 85.19 9.65 o -2 4 2 2565.08 2696.97 60.11 o -1 4 2 0.06 23.03 7.24 o 0 4 2 6121.01 5945.42 74.30 o 1 4 2 5794.39 5596.59 76.47 o 2 4 2 37.37 83.08 27.14 o 3 4 2 1077.34 1121.82 36.89 o 4 4 2 2409.37 2472.33 58.37 o 5 4 2 2223.61 2165.93 80.21 o 6 4 2 433.91 359.11 42.36 o 10 4 2 77.02 121.60 81.06 o 11 4 2 87.82 20.27 81.27 o -11 5 2 68.50 222.72 101.13 o -10 5 2 377.77 465.91 101.33 o -9 5 2 3.76 20.27 61.00 o -8 5 2 254.29 263.86 40.73 o -7 5 2 4840.67 5161.63 208.94 o -6 5 2 444.23 393.39 26.65 o -5 5 2 27.51 81.87 16.77 o -4 5 2 42.38 47.72 12.98 o -3 5 2 1774.29 1792.14 42.60 o -2 5 2 458.29 479.66 10.61 o -1 5 2 244.54 253.09 9.91 o 0 5 2 881.05 1014.98 25.46 o 1 5 2 429.09 445.94 28.36 o 2 5 2 201.30 214.11 9.02 o 3 5 2 4110.22 4090.45 87.43 o 4 5 2 1433.22 1450.53 64.76 o 5 5 2 18.69 40.84 16.71 o 6 5 2 545.04 513.43 39.78 o 7 5 2 33.28 34.11 18.31 o 8 5 2 150.59 162.74 61.00 o 9 5 2 0.11 -20.27 60.80 o 10 5 2 13.89 0.00 101.13 o 11 5 2 118.67 60.59 101.13 o -11 6 2 1.13 40.73 81.27 o -10 6 2 6.89 -20.47 81.47 o -9 6 2 157.35 102.14 81.67 o -8 6 2 50.87 51.17 43.42 o -7 6 2 28.78 65.19 33.91 o -6 6 2 1203.72 1210.16 60.07 o -5 6 2 505.01 455.60 16.92 o -4 6 2 820.19 775.79 34.11 o -3 6 2 21.42 43.19 12.79 o -2 6 2 493.31 465.43 27.71 o -1 6 2 55.38 64.92 9.70 o 0 6 2 1518.18 1560.93 37.09 o 1 6 2 489.06 509.63 19.68 o 2 6 2 5.69 20.13 9.76 o 3 6 2 1254.05 1167.30 42.36 o 4 6 2 1196.99 1043.06 46.95 o 5 6 2 10.29 40.53 28.66 o 6 6 2 774.25 692.08 57.61 o 7 6 2 1618.87 1398.72 86.84 o 8 6 2 23.18 26.25 48.93 o 9 6 2 49.56 20.37 57.46 o 10 6 2 19.27 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