#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103607.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_2103607_Fobs loop_ _publ_author_name 'Burchell, Colin J.' 'Glidewell, Christopher' 'Lough, Alan J.' 'Ferguson, George' _publ_section_title ; Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 201 _journal_page_last 212 _journal_volume 57 _journal_year 2001 _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 95.704 _cell_angle_gamma 90.000 _cell_length_a 5.4549 _cell_length_b 10.6869 _cell_length_c 17.4420 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file na01131sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06cg1 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 96.84 _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 1735.27 1731.70 61.68 o 2 0 0 3188.29 3293.79 102.30 o 3 0 0 693.15 643.98 18.67 o 4 0 0 161.17 176.00 5.01 o 5 0 0 4.44 1.25 3.00 o 6 0 0 14.78 11.52 4.76 o 7 0 0 4.61 -1.00 4.01 o 1 1 0 724.06 654.56 16.37 o 2 1 0 40.68 35.07 1.00 o 3 1 0 63.67 64.89 1.75 o 4 1 0 43.46 42.33 1.25 o 5 1 0 5.30 4.01 1.00 o 6 1 0 147.27 137.57 13.03 o 7 1 0 2.57 -3.00 4.26 o 0 2 0 205.16 133.85 6.30 o 1 2 0 6652.92 6745.77 185.38 o 2 2 0 424.42 378.71 9.83 o 3 2 0 186.82 190.15 5.77 o 4 2 0 849.76 854.57 26.22 o 5 2 0 535.85 596.33 28.40 o 6 2 0 12.88 10.77 1.00 o 1 3 0 534.99 441.98 20.48 o 2 3 0 163.58 167.86 4.52 o 3 3 0 6.74 6.51 0.75 o 4 3 0 1.98 3.25 0.50 o 5 3 0 410.64 463.46 27.87 o 6 3 0 138.37 140.56 11.28 o 0 4 0 61.93 45.11 3.01 o 1 4 0 5.92 12.02 1.75 o 2 4 0 47.50 52.85 2.76 o 3 4 0 790.47 775.17 26.23 o 4 4 0 61.54 56.86 2.00 o 5 4 0 379.39 439.98 23.84 o 6 4 0 0.30 -1.00 1.50 o 1 5 0 810.42 817.63 28.07 o 2 5 0 1673.43 1771.94 51.73 o 3 5 0 6.90 4.51 0.75 o 4 5 0 252.70 266.38 7.78 o 5 5 0 107.90 114.24 3.76 o 6 5 0 184.61 229.82 24.06 o 0 6 0 11.55 12.27 2.25 o 1 6 0 172.30 180.59 10.03 o 2 6 0 0.71 0.00 0.75 o 3 6 0 0.06 1.75 0.75 o 4 6 0 0.01 1.25 0.75 o 5 6 0 102.35 101.96 4.76 o 6 6 0 15.94 18.78 4.26 o 1 7 0 1161.60 1205.21 38.72 o 2 7 0 50.67 59.11 2.50 o 3 7 0 100.99 99.47 3.51 o 4 7 0 137.45 123.54 4.01 o 5 7 0 16.09 16.27 1.50 o 6 7 0 10.15 9.51 4.01 o 0 8 0 42.92 39.32 4.26 o 1 8 0 338.51 328.64 13.56 o 2 8 0 151.45 151.14 4.76 o 3 8 0 38.92 26.54 2.00 o 4 8 0 56.38 46.08 3.01 o 5 8 0 92.79 82.16 6.26 o 1 9 0 21.82 19.78 2.25 o 2 9 0 62.50 52.85 3.01 o 3 9 0 411.99 412.95 18.83 o 4 9 0 0.96 -1.00 1.75 o 5 9 0 72.78 76.89 5.51 o 0 10 0 248.68 276.12 26.58 o 1 10 0 7.99 8.76 1.75 o 2 10 0 203.94 230.13 12.03 o 3 10 0 14.25 16.02 2.75 o 4 10 0 288.74 309.45 19.31 o 1 11 0 258.03 285.12 12.04 o 2 11 0 3.35 2.75 2.75 o 3 11 0 3.12 2.25 1.75 o 4 11 0 11.80 6.76 2.50 o 0 12 0 38.16 36.56 4.76 o 1 12 0 50.68 48.83 4.76 o 2 12 0 0.93 4.26 2.50 o 3 12 0 36.90 34.31 4.01 o 1 13 0 34.11 29.80 4.76 o 2 13 0 288.46 327.73 24.57 o -7 1 1 2.40 7.76 3.76 o -6 1 1 3.86 4.51 1.00 o -5 1 1 77.24 80.91 2.00 o -4 1 1 35.02 32.31 1.00 o -3 1 1 230.44 257.29 6.78 o -2 1 1 626.27 626.30 15.43 o -1 1 1 1822.51 1624.82 39.81 o 1 1 1 3350.90 3230.02 94.00 o 2 1 1 9.27 8.26 0.25 o 3 1 1 287.77 291.85 12.56 o 4 1 1 411.96 446.46 14.07 o 5 1 1 67.78 66.12 2.00 o 6 1 1 98.16 83.67 7.26 o -6 2 1 14.11 14.27 2.00 o -5 2 1 8.72 7.51 1.25 o -4 2 1 21.98 27.79 1.00 o -3 2 1 144.67 146.44 3.76 o -2 2 1 1421.50 1414.28 33.25 o -1 2 1 92.92 75.27 2.26 o 0 2 1 259.14 221.88 8.58 o 1 2 1 3312.11 2929.47 95.14 o 2 2 1 50.42 42.84 1.25 o 3 2 1 249.70 246.26 6.28 o 4 2 1 4.84 7.76 1.00 o 5 2 1 6.85 5.51 1.00 o 6 2 1 333.53 322.60 38.63 o -6 3 1 40.11 43.07 4.01 o -5 3 1 214.46 224.40 5.52 o -4 3 1 174.40 174.75 5.01 o -3 3 1 19.61 23.54 1.25 o -2 3 1 2689.20 2609.70 70.04 o -1 3 1 760.65 754.02 21.07 o 0 3 1 786.88 662.55 24.19 o 1 3 1 3260.23 3281.29 102.51 o 2 3 1 888.68 907.67 22.80 o 3 3 1 326.76 300.17 8.29 o 4 3 1 261.38 281.24 10.04 o 5 3 1 17.63 16.78 2.00 o 6 3 1 118.95 129.27 8.02 o -6 4 1 34.72 33.05 4.76 o -5 4 1 162.12 175.69 6.52 o -4 4 1 311.93 315.47 11.29 o -3 4 1 55.51 55.11 1.75 o -2 4 1 265.34 297.12 8.79 o -1 4 1 370.80 361.76 10.32 o 0 4 1 0.20 4.01 1.25 o 1 4 1 229.20 232.87 8.04 o 2 4 1 1382.31 1418.08 39.69 o 3 4 1 414.08 420.24 10.56 o 4 4 1 126.38 130.31 3.51 o 5 4 1 6.86 9.01 2.25 o 6 4 1 8.61 10.26 1.75 o -6 5 1 41.76 47.58 6.26 o -5 5 1 120.49 128.78 4.76 o -4 5 1 215.72 220.92 7.52 o -3 5 1 5.38 3.25 1.00 o -2 5 1 303.27 278.29 9.04 o -1 5 1 105.87 106.54 4.51 o 0 5 1 546.07 467.30 19.17 o 1 5 1 126.03 122.87 5.01 o 2 5 1 1128.24 1213.23 30.65 o 3 5 1 149.58 154.42 4.01 o 4 5 1 0.02 -0.25 0.75 o 5 5 1 304.97 350.93 26.34 o 6 5 1 37.90 34.56 4.26 o -6 6 1 0.18 3.25 3.25 o -5 6 1 384.65 435.91 14.30 o -4 6 1 17.04 16.02 1.25 o -3 6 1 34.00 31.80 2.00 o -2 6 1 430.36 449.72 15.59 o -1 6 1 316.08 288.89 11.56 o 0 6 1 21.66 22.29 2.00 o 1 6 1 434.97 401.67 15.09 o 2 6 1 329.42 340.04 9.79 o 3 6 1 114.16 126.80 4.01 o 4 6 1 2.69 1.25 0.75 o 5 6 1 235.93 259.75 9.78 o 6 6 1 96.15 112.47 8.27 o -6 7 1 210.63 255.90 23.56 o -5 7 1 153.13 170.90 6.52 o -4 7 1 2.25 2.25 1.00 o -3 7 1 473.99 486.69 14.07 o -2 7 1 9.53 11.27 1.25 o -1 7 1 54.76 51.35 2.50 o 0 7 1 35.70 30.80 2.00 o 1 7 1 6.47 6.51 1.50 o 2 7 1 226.68 241.06 7.78 o 3 7 1 169.26 182.24 6.02 o 4 7 1 9.82 6.76 1.25 o 5 7 1 0.54 2.50 1.00 o 6 7 1 16.39 7.76 3.00 o -5 8 1 21.58 17.28 2.00 o -4 8 1 0.90 0.50 1.00 o -3 8 1 207.39 199.83 7.77 o -2 8 1 61.34 68.63 3.76 o -1 8 1 23.23 28.80 2.00 o 0 8 1 552.86 531.26 22.14 o 1 8 1 116.70 114.02 5.76 o 2 8 1 8.93 6.76 1.25 o 3 8 1 20.49 20.28 1.75 o 4 8 1 198.11 194.02 11.28 o 5 8 1 56.65 58.10 3.76 o -5 9 1 1.92 0.25 2.00 o -4 9 1 10.28 9.26 1.75 o -3 9 1 34.51 37.31 2.50 o -2 9 1 51.05 49.59 3.26 o -1 9 1 0.03 0.50 1.50 o 0 9 1 9.63 10.27 2.00 o 1 9 1 17.68 19.03 2.25 o 2 9 1 0.04 -0.50 1.25 o 3 9 1 6.17 5.01 1.50 o 4 9 1 50.07 39.32 2.50 o 5 9 1 0.65 -0.50 5.01 o -4 10 1 5.88 5.51 1.75 o -3 10 1 297.71 298.72 18.31 o -2 10 1 57.50 53.09 3.76 o -1 10 1 205.72 206.84 7.27 o 0 10 1 1421.44 1502.21 54.87 o 1 10 1 115.35 115.00 7.77 o 2 10 1 148.97 150.86 9.02 o 3 10 1 13.07 9.51 2.25 o 4 10 1 6.70 5.26 2.00 o -4 11 1 0.17 -1.75 2.50 o -3 11 1 1.08 -1.25 2.25 o -2 11 1 76.31 68.38 5.76 o -1 11 1 62.31 57.10 4.26 o 0 11 1 5.63 4.26 1.75 o 1 11 1 76.96 74.14 4.26 o 2 11 1 28.20 25.79 3.00 o 3 11 1 70.24 79.64 5.51 o 4 11 1 21.65 23.54 3.00 o -3 12 1 1.89 -1.50 3.00 o -2 12 1 89.17 87.67 6.26 o -1 12 1 4.97 3.76 2.25 o 0 12 1 2.93 3.76 2.25 o 1 12 1 4.77 6.01 1.50 o 2 12 1 81.53 93.68 6.26 o 3 12 1 5.31 -1.25 2.00 o -2 13 1 1.57 4.51 4.01 o -1 13 1 0.03 -2.75 3.25 o 0 13 1 19.64 23.29 3.76 o 1 13 1 20.82 18.53 2.75 o 2 13 1 43.89 42.82 5.76 o -7 0 2 20.60 21.53 7.01 o -6 0 2 159.02 167.15 9.77 o -5 0 2 50.31 49.59 2.25 o -4 0 2 55.15 47.84 2.00 o -3 0 2 6049.60 6429.48 186.52 o -2 0 2 0.70 1.00 0.50 o -1 0 2 5654.44 5826.91 184.14 o 1 0 2 4122.05 4009.96 147.58 o 2 0 2 1295.71 1095.92 44.45 o 3 0 2 158.26 165.27 9.78 o 4 0 2 17.06 13.27 3.51 o 5 0 2 136.61 143.34 15.79 o -7 1 2 3.64 -1.50 3.50 o -6 1 2 4.69 3.51 1.25 o -5 1 2 49.73 53.59 1.75 o -4 1 2 670.21 712.39 15.61 o -3 1 2 652.28 662.78 17.40 o -2 1 2 71.21 85.47 2.51 o -1 1 2 0.05 2.75 0.50 o 0 1 2 702.83 551.91 16.49 o 1 1 2 3262.00 3145.83 84.91 o 2 1 2 4748.41 4846.20 133.53 o 3 1 2 38.72 34.81 1.50 o 4 1 2 1009.24 1115.01 34.59 o 5 1 2 33.95 36.56 3.76 o 6 1 2 0.00 -1.25 2.50 o -7 2 2 1.83 4.76 12.27 o -6 2 2 12.13 14.77 2.25 o -5 2 2 19.30 18.03 1.00 o -4 2 2 14.26 12.77 1.00 o -3 2 2 188.85 194.17 4.77 o -2 2 2 250.24 176.16 4.77 o -1 2 2 2633.73 2602.84 64.87 o 0 2 2 3348.91 3450.43 89.89 o 1 2 2 2201.50 2000.63 77.51 o 2 2 2 136.99 119.15 3.51 o 3 2 2 61.76 46.35 2.25 o 4 2 2 63.90 70.39 3.26 o 5 2 2 86.99 92.69 3.51 o 6 2 2 15.43 13.77 4.76 o -6 3 2 0.12 1.25 1.50 o -5 3 2 20.80 18.03 1.25 o -4 3 2 112.86 115.27 3.51 o -3 3 2 76.56 81.68 2.25 o -2 3 2 1397.82 1331.32 35.45 o -1 3 2 206.51 226.15 6.28 o 0 3 2 203.43 228.28 7.29 o 1 3 2 205.26 201.00 8.54 o 2 3 2 674.29 661.67 16.67 o 3 3 2 1176.23 1240.84 30.65 o 4 3 2 0.25 1.50 1.25 o 5 3 2 134.62 146.34 6.26 o 6 3 2 15.32 12.27 1.50 o -6 4 2 27.95 24.29 4.76 o -5 4 2 125.89 128.54 7.02 o -4 4 2 16.58 16.28 1.00 o -3 4 2 1.18 0.75 0.50 o -2 4 2 1299.83 1354.28 36.10 o -1 4 2 1162.51 1109.36 38.45 o 0 4 2 1355.00 1343.24 39.64 o 1 4 2 1201.44 1192.07 68.50 o 2 4 2 447.80 461.04 16.86 o 3 4 2 1212.21 1266.42 31.65 o 4 4 2 203.69 212.63 5.01 o 5 4 2 0.31 1.25 1.00 o 6 4 2 8.70 8.76 1.50 o -6 5 2 0.47 2.00 3.25 o -5 5 2 321.04 396.38 12.04 o -4 5 2 103.80 108.49 3.76 o -3 5 2 850.40 869.99 21.69 o -2 5 2 19.96 23.79 1.50 o -1 5 2 4204.61 4583.67 133.39 o 0 5 2 457.63 505.98 16.12 o 1 5 2 14.61 9.01 1.25 o 2 5 2 110.19 121.56 5.51 o 3 5 2 90.93 93.20 3.01 o 4 5 2 114.22 109.75 3.26 o 5 5 2 50.05 48.33 3.26 o 6 5 2 58.71 59.60 6.01 o -6 6 2 74.78 72.13 11.27 o -5 6 2 361.63 404.99 17.31 o -4 6 2 59.99 57.10 2.76 o -3 6 2 67.52 70.39 2.76 o -2 6 2 18.23 13.27 1.25 o -1 6 2 42.95 50.34 2.50 o 0 6 2 19.35 16.78 2.00 o 1 6 2 468.14 484.31 17.11 o 2 6 2 824.47 831.51 39.10 o 3 6 2 0.48 0.75 1.00 o 4 6 2 63.21 58.11 2.25 o 5 6 2 105.27 103.46 6.26 o 6 6 2 234.34 190.01 23.31 o -6 7 2 0.04 2.00 4.26 o -5 7 2 252.04 259.26 17.30 o -4 7 2 46.11 44.33 2.25 o -3 7 2 0.08 0.00 1.50 o -2 7 2 38.53 60.61 5.01 o -1 7 2 0.01 0.50 1.25 o 0 7 2 139.52 133.37 5.52 o 1 7 2 22.79 23.29 2.25 o 2 7 2 130.94 138.10 5.51 o 3 7 2 1.21 0.25 0.75 o 4 7 2 6.47 7.51 1.00 o 5 7 2 21.81 29.04 1.75 o -5 8 2 28.60 28.80 2.50 o -4 8 2 66.03 76.39 3.76 o -3 8 2 339.35 327.75 11.79 o -2 8 2 102.05 108.74 8.52 o -1 8 2 3.85 2.75 1.25 o 0 8 2 296.67 297.42 9.29 o 1 8 2 727.20 703.70 29.72 o 2 8 2 290.70 295.08 11.04 o 3 8 2 15.42 17.53 1.75 o 4 8 2 0.16 0.25 1.00 o 5 8 2 31.58 29.05 2.75 o -5 9 2 74.01 79.64 5.26 o -4 9 2 2.75 2.75 1.25 o -3 9 2 157.08 161.39 6.52 o -2 9 2 57.73 60.11 3.26 o -1 9 2 596.69 574.38 20.87 o 0 9 2 3645.44 3800.47 142.03 o 1 9 2 1673.78 1740.71 85.43 o 2 9 2 119.15 111.00 4.51 o 3 9 2 38.58 40.32 3.00 o 4 9 2 0.28 -0.25 1.00 o 5 9 2 4.01 5.26 4.26 o -4 10 2 8.12 10.01 2.00 o -3 10 2 6.36 3.76 2.25 o -2 10 2 33.75 26.04 2.50 o -1 10 2 22.00 18.28 2.25 o 0 10 2 0.41 0.00 2.00 o 1 10 2 1383.42 1536.87 69.50 o 2 10 2 50.91 45.58 3.01 o 3 10 2 58.47 57.10 3.26 o 4 10 2 37.87 35.56 3.00 o -4 11 2 1.03 4.26 3.00 o -3 11 2 26.97 28.29 4.51 o -2 11 2 130.73 121.27 7.02 o -1 11 2 1.43 1.25 1.50 o 0 11 2 47.05 48.08 3.51 o 1 11 2 0.28 3.76 2.00 o 2 11 2 5.06 8.01 2.50 o 3 11 2 22.81 23.79 2.25 o 4 11 2 0.13 0.00 1.50 o -3 12 2 0.15 0.50 2.25 o -2 12 2 9.22 10.01 3.25 o -1 12 2 68.24 67.87 5.76 o 0 12 2 141.89 140.07 10.27 o 1 12 2 2.23 1.00 2.00 o 2 12 2 20.79 20.78 2.75 o 3 12 2 1.51 2.50 2.75 o -2 13 2 13.07 4.76 6.76 o -1 13 2 6.70 3.51 3.25 o 0 13 2 4.40 6.26 3.00 o 1 13 2 14.09 15.77 2.75 o 2 13 2 16.83 18.28 4.51 o -7 1 3 6.41 9.01 6.01 o -6 1 3 13.22 15.52 1.00 o -5 1 3 4.27 3.25 0.75 o -4 1 3 106.31 107.75 2.76 o -3 1 3 32.94 25.55 1.00 o -2 1 3 1219.68 1137.49 28.32 o -1 1 3 1023.31 870.89 22.57 o 0 1 3 5690.37 5731.14 163.36 o 1 1 3 6064.37 6120.17 172.46 o 2 1 3 40.07 48.35 1.50 o 3 1 3 37.20 35.81 1.25 o 4 1 3 385.91 399.34 10.30 o 5 1 3 6.70 2.75 2.50 o 6 1 3 21.32 18.03 3.25 o -7 2 3 32.38 25.54 7.51 o -6 2 3 54.40 56.10 2.75 o -5 2 3 688.64 720.48 20.13 o -4 2 3 181.99 182.29 5.52 o -3 2 3 3.78 3.25 0.50 o -2 2 3 282.52 252.64 7.04 o -1 2 3 170.70 158.03 4.52 o 0 2 3 388.59 405.39 9.86 o 1 2 3 1341.22 1269.27 37.49 o 2 2 3 925.90 864.98 21.29 o 3 2 3 380.43 369.20 9.80 o 4 2 3 9.60 9.76 1.00 o 5 2 3 45.44 47.33 1.75 o 6 2 3 255.86 272.30 32.60 o -6 3 3 19.58 18.28 1.75 o -5 3 3 770.94 812.43 20.89 o -4 3 3 1.48 0.50 0.75 o -3 3 3 36.43 38.32 1.75 o -2 3 3 81.91 71.18 2.26 o -1 3 3 0.06 0.00 0.50 o 0 3 3 37.61 50.86 1.50 o 1 3 3 78.47 76.96 2.26 o 2 3 3 336.61 319.03 8.55 o 3 3 3 20.48 24.04 0.75 o 4 3 3 19.11 20.78 1.75 o 5 3 3 16.26 16.53 1.50 o 6 3 3 181.03 195.23 9.77 o -6 4 3 44.51 40.57 3.76 o -5 4 3 234.84 249.99 8.53 o -4 4 3 516.99 553.52 15.58 o -3 4 3 36.48 31.05 1.25 o -2 4 3 1.40 1.75 0.75 o -1 4 3 1.06 4.51 0.75 o 0 4 3 3933.63 3905.98 117.40 o 1 4 3 860.68 820.47 23.81 o 2 4 3 13.89 22.03 1.25 o 3 4 3 48.33 43.58 1.50 o 4 4 3 111.94 107.24 4.26 o 5 4 3 73.63 84.91 6.51 o 6 4 3 2.13 1.75 1.25 o -6 5 3 7.47 7.26 1.00 o -5 5 3 25.34 23.04 1.50 o -4 5 3 462.60 495.15 13.57 o -3 5 3 160.77 154.19 4.26 o -2 5 3 26.18 17.78 1.50 o -1 5 3 2921.57 3102.63 99.47 o 0 5 3 122.90 136.15 4.76 o 1 5 3 335.96 343.09 14.83 o 2 5 3 168.79 174.79 6.52 o 3 5 3 145.50 146.64 4.26 o 4 5 3 0.49 0.25 0.50 o 5 5 3 2.45 2.50 1.25 o 6 5 3 35.44 37.81 3.76 o -6 6 3 17.93 14.77 4.76 o -5 6 3 49.48 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