#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013215.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_2013215_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 3-Nitrophthalic acid: C(4) and R~2~^2^(8) motifs of O---H···O hydrogen bonds generate sheets which are linked by C---H···O hydrogen bonds ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o144 _journal_page_last o146 _journal_volume 59 _journal_year 2003 _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 92.060 _cell_angle_gamma 90.000 _cell_length_a 9.4972 _cell_length_b 6.9014 _cell_length_c 12.3077 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file sk1616Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JLW125 (801)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.41 _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 0.31 0.36 0.51 o 4 0 0 708.40 663.79 15.61 o 6 0 0 474.44 477.61 18.43 o 8 0 0 683.35 674.08 21.93 o 10 0 0 42.20 47.50 1.70 o 12 0 0 18.68 11.52 2.88 o 1 1 0 982.26 783.22 34.79 o 2 1 0 1401.21 1333.52 20.17 o 3 1 0 2153.28 1957.38 44.65 o 4 1 0 91.87 80.01 1.43 o 5 1 0 49.97 42.91 0.96 o 6 1 0 30.65 42.90 1.18 o 7 1 0 65.54 62.54 1.25 o 8 1 0 8.79 12.20 0.48 o 9 1 0 499.06 532.77 11.82 o 10 1 0 0.04 0.13 0.32 o 11 1 0 0.14 0.97 0.62 o 12 1 0 108.80 101.00 8.52 o 0 2 0 4816.60 4275.21 106.68 o 1 2 0 13.21 12.67 0.42 o 2 2 0 539.76 517.89 8.42 o 4 2 0 41.53 48.15 0.99 o 5 2 0 79.33 85.56 1.77 o 6 2 0 161.51 170.53 4.46 o 7 2 0 0.09 0.73 0.28 o 8 2 0 151.83 161.33 3.29 o 9 2 0 712.12 719.02 13.00 o 10 2 0 65.88 61.32 1.57 o 11 2 0 5.53 8.77 1.84 o 12 2 0 12.27 8.74 2.03 o 1 3 0 101.71 92.64 2.19 o 2 3 0 1.67 4.07 0.28 o 3 3 0 1.20 0.59 0.26 o 4 3 0 46.37 37.71 0.89 o 5 3 0 20.39 21.15 0.64 o 6 3 0 3.32 5.36 0.51 o 7 3 0 44.31 41.37 1.00 o 8 3 0 114.70 118.18 2.18 o 9 3 0 7.19 5.59 0.52 o 10 3 0 21.38 19.04 1.00 o 11 3 0 134.01 134.36 6.71 o 0 4 0 280.08 269.53 11.55 o 1 4 0 603.67 651.88 16.25 o 2 4 0 37.14 32.71 1.60 o 3 4 0 661.55 642.92 10.22 o 4 4 0 31.66 28.36 0.84 o 5 4 0 454.52 469.11 9.90 o 6 4 0 29.25 33.93 1.50 o 7 4 0 18.76 18.72 0.96 o 8 4 0 0.07 0.55 0.49 o 9 4 0 251.62 244.04 8.16 o 10 4 0 1.64 2.94 0.91 o 11 4 0 155.73 154.28 6.74 o 1 5 0 0.03 0.65 0.42 o 2 5 0 1.13 0.81 0.44 o 3 5 0 95.46 97.78 2.78 o 4 5 0 10.14 5.23 0.52 o 5 5 0 728.81 689.31 13.13 o 6 5 0 0.03 0.73 0.54 o 7 5 0 137.96 137.44 3.93 o 8 5 0 26.28 29.82 1.40 o 9 5 0 27.91 28.98 3.15 o 10 5 0 70.78 78.61 4.09 o 0 6 0 150.43 161.59 4.01 o 1 6 0 55.19 57.63 1.49 o 2 6 0 113.99 120.35 2.80 o 3 6 0 32.01 31.06 0.94 o 4 6 0 34.30 21.78 1.19 o 5 6 0 217.16 206.18 5.27 o 6 6 0 32.71 31.61 2.00 o 7 6 0 7.13 8.47 1.09 o 8 6 0 1.82 4.35 1.80 o 9 6 0 50.48 43.86 2.62 o 1 7 0 1.24 1.02 1.08 o 2 7 0 914.35 901.25 22.67 o 3 7 0 787.46 764.81 22.96 o 4 7 0 203.77 187.23 5.93 o 5 7 0 64.23 64.76 2.41 o 6 7 0 1.18 1.59 1.36 o 7 7 0 0.36 -0.48 0.84 o 0 8 0 75.72 78.49 3.79 o 1 8 0 10.22 9.62 0.90 o 2 8 0 201.92 212.99 6.87 o 3 8 0 253.71 260.29 9.28 o 4 8 0 162.71 164.92 6.98 o 5 8 0 132.65 147.50 6.21 o -11 0 1 1590.10 1662.98 100.79 o -9 0 1 0.03 0.48 0.84 o -7 0 1 849.87 843.64 22.15 o -5 0 1 682.94 675.98 18.99 o -3 0 1 150.75 166.28 10.30 o 3 0 1 181.03 186.61 4.53 o 5 0 1 79.54 87.34 2.79 o 7 0 1 65.33 63.28 4.11 o 9 0 1 16.25 16.67 1.12 o 11 0 1 85.86 76.71 10.77 o -12 1 1 2.74 0.71 1.87 o -11 1 1 396.66 390.07 17.68 o -10 1 1 12.08 11.62 0.63 o -9 1 1 171.45 173.74 3.88 o -8 1 1 136.21 137.92 3.12 o -7 1 1 4.21 3.60 0.39 o -6 1 1 158.91 160.62 5.91 o -5 1 1 2.00 5.18 0.27 o -4 1 1 159.78 157.14 2.26 o -3 1 1 248.02 283.24 4.25 o -2 1 1 4260.89 3972.92 95.64 o -1 1 1 23.63 25.61 0.83 o 0 1 1 1879.59 1525.18 278.07 o 1 1 1 856.28 805.43 14.15 o 2 1 1 659.43 665.17 12.69 o 3 1 1 4150.16 3613.21 83.39 o 4 1 1 358.20 338.82 5.87 o 5 1 1 683.82 676.05 12.68 o 6 1 1 557.44 619.14 10.51 o 7 1 1 174.87 179.80 3.76 o 8 1 1 0.02 0.61 0.37 o 9 1 1 189.82 196.20 4.61 o 10 1 1 2.29 1.91 0.61 o 11 1 1 187.95 165.97 8.10 o 12 1 1 18.90 26.15 4.36 o -12 2 1 10.80 7.56 2.24 o -11 2 1 42.27 45.11 4.66 o -10 2 1 49.06 51.27 2.63 o -9 2 1 379.93 321.42 30.23 o -8 2 1 1149.50 1140.02 32.88 o -7 2 1 173.91 170.19 4.38 o -6 2 1 284.82 277.72 5.67 o -5 2 1 549.09 569.74 13.05 o -4 2 1 1031.27 1058.48 19.05 o -3 2 1 1650.49 1665.44 23.59 o -2 2 1 2084.31 2061.21 25.99 o -1 2 1 0.59 2.59 0.28 o 0 2 1 106.98 107.76 2.12 o 1 2 1 57.31 46.89 1.12 o 2 2 1 1574.92 1498.67 28.89 o 3 2 1 349.49 363.41 6.67 o 4 2 1 1034.23 996.15 17.60 o 5 2 1 303.11 304.62 5.62 o 6 2 1 135.68 163.79 2.71 o 7 2 1 162.69 165.80 2.96 o 8 2 1 12.88 15.49 0.67 o 9 2 1 581.16 583.55 12.27 o 10 2 1 1.15 1.65 0.37 o 11 2 1 0.58 0.23 0.49 o -11 3 1 33.27 29.06 5.11 o -10 3 1 10.24 9.38 0.92 o -9 3 1 114.65 123.38 3.08 o -8 3 1 25.65 24.01 1.09 o -7 3 1 82.53 89.32 2.16 o -6 3 1 123.68 123.75 2.41 o -5 3 1 101.91 97.77 1.77 o -4 3 1 53.11 57.08 1.94 o -3 3 1 811.64 876.42 13.69 o -2 3 1 196.46 189.12 3.27 o -1 3 1 187.58 174.85 3.30 o 0 3 1 2216.97 2154.87 38.69 o 1 3 1 2792.39 2912.38 46.02 o 2 3 1 448.37 435.43 6.66 o 3 3 1 508.60 561.64 10.40 o 4 3 1 740.89 705.03 17.96 o 5 3 1 168.35 168.34 4.79 o 6 3 1 194.62 202.82 4.18 o 7 3 1 231.45 230.54 4.57 o 8 3 1 45.74 46.89 1.10 o 9 3 1 30.77 27.16 1.22 o 10 3 1 12.28 11.40 1.12 o 11 3 1 0.15 0.51 1.04 o -11 4 1 21.44 21.04 1.83 o -10 4 1 22.20 20.02 1.54 o -9 4 1 0.64 0.33 0.70 o -8 4 1 78.72 85.34 2.02 o -7 4 1 143.60 142.42 3.07 o -6 4 1 14.34 17.49 0.61 o -5 4 1 28.05 34.00 0.87 o -4 4 1 614.56 611.86 11.60 o -3 4 1 407.72 432.27 7.49 o -2 4 1 70.78 64.29 1.98 o -1 4 1 529.20 521.44 8.10 o 0 4 1 122.62 116.29 2.03 o 1 4 1 1722.85 1734.35 29.03 o 2 4 1 483.30 504.35 10.04 o 3 4 1 7.98 10.38 0.55 o 4 4 1 1365.99 1405.26 26.82 o 5 4 1 18.39 19.68 0.95 o 6 4 1 0.52 0.94 0.39 o 7 4 1 3.45 4.68 0.53 o 8 4 1 29.56 31.22 1.30 o 9 4 1 50.50 48.98 1.81 o 10 4 1 169.06 172.77 9.97 o -10 5 1 2.24 1.43 0.95 o -9 5 1 15.72 15.13 1.56 o -8 5 1 50.86 42.81 1.93 o -7 5 1 96.04 92.44 4.67 o -6 5 1 877.05 827.51 23.28 o -5 5 1 1.35 -0.18 0.52 o -4 5 1 138.26 119.97 3.69 o -3 5 1 6.18 3.91 0.52 o -2 5 1 35.72 41.81 1.41 o -1 5 1 17.37 15.40 0.66 o 0 5 1 231.40 231.07 3.90 o 1 5 1 81.79 81.55 3.12 o 2 5 1 158.63 161.63 2.99 o 3 5 1 30.60 26.00 1.21 o 4 5 1 25.96 22.14 0.97 o 5 5 1 28.26 35.80 1.54 o 6 5 1 35.74 36.62 1.51 o 7 5 1 33.96 43.99 1.90 o 8 5 1 4.65 4.00 0.69 o 9 5 1 9.14 9.57 2.11 o 10 5 1 21.55 11.37 1.66 o -9 6 1 16.88 14.52 4.39 o -8 6 1 0.00 1.45 1.54 o -7 6 1 0.01 0.73 0.65 o -6 6 1 10.03 7.95 0.92 o -5 6 1 149.81 128.53 3.20 o -4 6 1 358.99 333.06 6.55 o -3 6 1 0.14 0.49 0.44 o -2 6 1 21.45 22.85 1.26 o -1 6 1 4.00 4.83 0.53 o 0 6 1 17.08 15.74 0.88 o 1 6 1 1026.94 1008.84 20.86 o 2 6 1 25.13 23.90 1.01 o 3 6 1 40.51 31.80 1.05 o 4 6 1 8.69 2.20 1.24 o 5 6 1 4.36 4.64 0.74 o 6 6 1 61.56 58.86 4.76 o 7 6 1 47.07 56.08 2.52 o 8 6 1 99.70 96.30 4.25 o 9 6 1 30.30 28.45 3.94 o -7 7 1 34.16 43.61 3.08 o -6 7 1 52.91 50.87 3.31 o -5 7 1 2.96 2.58 0.71 o -4 7 1 82.08 88.03 3.00 o -3 7 1 522.72 521.81 12.64 o -2 7 1 2.00 3.62 0.74 o -1 7 1 3.73 4.56 0.53 o 0 7 1 0.73 -0.45 0.66 o 1 7 1 313.34 306.94 9.33 o 2 7 1 87.10 96.07 4.16 o 3 7 1 187.07 160.06 4.28 o 4 7 1 16.98 20.31 1.79 o 5 7 1 33.48 37.95 2.36 o 6 7 1 4.97 4.95 1.26 o 7 7 1 139.47 133.94 6.22 o -5 8 1 6.85 6.45 1.58 o -4 8 1 120.54 116.06 8.34 o -3 8 1 38.83 38.10 2.05 o -2 8 1 84.82 93.39 3.22 o -1 8 1 132.05 133.18 4.16 o 0 8 1 0.13 0.13 0.94 o 1 8 1 6.34 5.96 1.40 o 2 8 1 66.86 65.67 3.48 o 3 8 1 179.72 176.57 7.40 o 4 8 1 50.94 53.82 3.07 o 5 8 1 166.93 144.49 7.87 o -12 0 2 22.82 16.61 3.62 o -10 0 2 341.71 369.53 16.40 o -8 0 2 155.96 157.15 5.55 o -6 0 2 47.98 51.95 2.10 o -4 0 2 426.83 441.55 10.85 o -2 0 2 3627.43 3294.05 96.79 o 2 0 2 1596.87 1408.71 40.30 o 6 0 2 35.88 70.40 4.63 o 8 0 2 12.49 14.77 1.05 o 10 0 2 220.43 219.29 16.86 o 12 0 2 17.86 15.99 1.72 o -12 1 2 14.27 8.04 1.66 o -11 1 2 550.01 571.29 22.15 o -10 1 2 24.15 25.12 1.99 o -9 1 2 25.99 29.02 1.59 o -8 1 2 3.74 3.43 0.79 o -7 1 2 522.75 501.19 16.31 o -6 1 2 2.70 1.72 0.43 o -5 1 2 2194.84 2108.77 144.88 o -4 1 2 2069.35 1834.24 87.24 o -3 1 2 157.98 153.12 2.62 o -1 1 2 0.58 1.20 0.42 o 0 1 2 6.99 10.44 0.52 o 1 1 2 71.41 72.55 1.45 o 2 1 2 1112.62 995.18 20.42 o 3 1 2 1410.12 1343.59 27.53 o 4 1 2 1450.07 1378.79 24.55 o 5 1 2 60.44 64.36 1.50 o 6 1 2 2068.58 2073.39 45.47 o 7 1 2 6.49 8.85 1.33 o 8 1 2 90.24 87.83 2.02 o 9 1 2 189.85 188.69 4.47 o 10 1 2 1.45 2.29 0.51 o 11 1 2 34.80 34.92 1.90 o 12 1 2 67.09 58.36 3.32 o -11 2 2 1.35 0.58 2.53 o -10 2 2 151.79 153.77 15.11 o -9 2 2 17.12 15.87 0.65 o -8 2 2 124.50 116.41 7.25 o -7 2 2 224.14 230.11 4.62 o -6 2 2 57.83 63.69 1.26 o -5 2 2 245.93 218.45 2.99 o -4 2 2 225.84 250.30 6.14 o -3 2 2 2.19 3.90 0.32 o -2 2 2 1190.34 1149.28 15.97 o -1 2 2 2679.66 2385.23 40.82 o 0 2 2 593.55 516.91 9.10 o 1 2 2 10.92 26.87 0.62 o 2 2 2 1104.30 1023.48 17.11 o 3 2 2 75.67 55.04 1.49 o 4 2 2 58.86 64.78 1.32 o 5 2 2 6.40 7.68 0.51 o 6 2 2 3.81 2.30 0.36 o 7 2 2 1890.50 1922.04 37.47 o 8 2 2 96.01 93.88 2.96 o 9 2 2 10.01 10.06 1.09 o 10 2 2 234.49 234.31 6.57 o 11 2 2 18.42 16.94 1.71 o -11 3 2 29.08 26.40 2.73 o -10 3 2 102.82 100.87 6.14 o -9 3 2 2.22 1.54 0.34 o -8 3 2 177.39 174.09 3.93 o -7 3 2 658.38 675.35 13.20 o -6 3 2 31.87 28.29 0.80 o -5 3 2 721.13 733.69 10.74 o -4 3 2 11.58 10.31 0.69 o -3 3 2 131.80 148.19 2.45 o -2 3 2 370.68 347.37 6.68 o -1 3 2 623.12 618.13 12.08 o 0 3 2 54.10 57.62 1.52 o 1 3 2 906.47 845.57 12.59 o 2 3 2 24.83 25.88 1.54 o 3 3 2 31.72 34.13 1.74 o 4 3 2 0.34 1.37 0.48 o 5 3 2 213.51 226.99 4.47 o 6 3 2 14.00 14.58 0.87 o 7 3 2 1890.14 1922.65 31.49 o 8 3 2 1.03 1.67 0.42 o 9 3 2 239.07 227.70 5.16 o 10 3 2 0.81 1.28 0.97 o 11 3 2 29.99 27.39 1.63 o -10 4 2 1.27 2.25 0.84 o -9 4 2 6.72 4.92 0.66 o -8 4 2 31.31 23.47 0.85 o -7 4 2 116.10 107.72 2.76 o -6 4 2 93.95 85.29 1.91 o -5 4 2 14.35 15.18 0.98 o -4 4 2 27.70 31.98 0.91 o -3 4 2 73.54 89.15 2.33 o -2 4 2 709.10 688.13 14.15 o -1 4 2 450.80 469.51 9.72 o 0 4 2 371.71 378.96 6.22 o 1 4 2 71.06 87.01 3.00 o 2 4 2 202.90 205.23 7.30 o 3 4 2 54.92 66.82 1.52 o 4 4 2 629.68 659.36 10.99 o 5 4 2 63.76 76.45 4.06 o 6 4 2 2.91 4.36 0.55 o 7 4 2 59.49 59.42 1.42 o 8 4 2 76.21 71.24 2.05 o 9 4 2 309.31 332.78 8.23 o 10 4 2 6.98 8.24 1.90 o -10 5 2 119.58 117.31 5.10 o -9 5 2 0.06 0.00 1.44 o -8 5 2 33.56 33.88 1.85 o -7 5 2 328.88 315.00 6.96 o -6 5 2 0.37 0.60 0.49 o -5 5 2 208.22 212.06 4.22 o -4 5 2 99.46 102.80 2.20 o -3 5 2 7.42 9.09 0.65 o -2 5 2 11.85 9.14 0.60 o -1 5 2 7.83 15.98 0.67 o 0 5 2 51.02 54.12 1.38 o 1 5 2 4.71 4.44 0.61 o 2 5 2 8.25 6.61 0.52 o 3 5 2 158.31 174.32 3.79 o 4 5 2 10.46 10.76 0.80 o 5 5 2 238.48 256.53 5.43 o 6 5 2 82.68 94.37 3.89 o 7 5 2 405.72 403.31 12.56 o 8 5 2 4.89 5.57 0.65 o 9 5 2 6.54 4.30 1.24 o 10 5 2 543.51 575.22 26.91 o -9 6 2 3.09 2.88 1.53 o -8 6 2 16.14 14.85 2.05 o -7 6 2 270.12 292.90 15.01 o -6 6 2 1.46 0.81 0.67 o -5 6 2 27.08 25.34 1.63 o -4 6 2 219.80 199.80 4.24 o -3 6 2 98.50 103.50 2.83 o -2 6 2 13.96 16.31 0.82 o -1 6 2 3.01 3.04 0.60 o 0 6 2 254.99 247.65 4.55 o 1 6 2 1732.41 1748.82 29.93 o 2 6 2 229.94 245.44 5.20 o 3 6 2 0.19 1.29 0.75 o 4 6 2 1.14 3.27 0.82 o 5 6 2 1.31 2.12 0.88 o 6 6 2 15.83 17.74 1.39 o 7 6 2 45.62 47.07 2.96 o 8 6 2 25.28 32.53 1.79 o -7 7 2 6.47 5.49 2.15 o -6 7 2 53.73 52.02 3.11 o -5 7 2 55.39 51.39 2.27 o -4 7 2 225.30 230.36 5.45 o -3 7 2 0.99 2.03 0.69 o -2 7 2 160.92 157.54 4.13 o -1 7 2 0.11 0.22 0.47 o 0 7 2 0.62 1.90 0.61 o 1 7 2 471.06 459.16 19.40 o 2 7 2 916.10 932.78 29.48 o 3 7 2 371.88 376.65 11.55 o 4 7 2 194.32 204.23 9.22 o 5 7 2 33.31 29.61 2.54 o 6 7 2 12.43 11.51 1.50 o 7 7 2 12.68 9.50 1.79 o -5 8 2 155.86 144.10 5.64 o -4 8 2 268.75 265.34 8.87 o -3 8 2 0.26 1.41 1.12 o -2 8 2 520.90 539.70 17.37 o -1 8 2 0.01 -1.30 1.88 o 0 8 2 111.53 108.50 4.21 o 1 8 2 99.23 91.33 5.34 o 2 8 2 0.57 0.24 1.26 o 3 8 2 2.56 3.65 1.37 o 4 8 2 51.98 49.28 2.97 o 5 8 2 0.01 -0.24 1.26 o -11 0 3 360.55 376.10 19.85 o -9 0 3 81.73 87.12 3.36 o -7 0 3 340.02 371.24 13.93 o -5 0 3 346.32 354.85 9.47 o -3 0 3 2306.15 2313.09 55.72 o -1 0 3 1714.01 1496.22 37.59 o 3 0 3 137.19 139.13 4.07 o 5 0 3 624.92 662.98 17.45 o 7 0 3 337.10 328.48 9.93 o 9 0 3 372.37 405.51 17.99 o 11 0 3 18.84 17.52 2.19 o -12 1 3 5.52 4.16 3.00 o -11 1 3 13.98 13.99 2.27 o -10 1 3 194.69 205.18 8.27 o -9 1 3 5.86 4.16 0.90 o -8 1 3 0.55 -0.29 0.75 o -7 1 3 83.78 94.57 3.10 o -6 1 3 207.54 223.54 7.28 o -5 1 3 1514.79 1523.99 33.40 o -4 1 3 6.08 10.65 0.39 o -3 1 3 68.25 87.08 1.18 o -2 1 3 4957.68 4830.26 196.13 o -1 1 3 389.66 351.28 6.45 o 0 1 3 67.27 60.53 1.40 o 1 1 3 339.62 321.13 7.88 o 2 1 3 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