#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/48/2014887.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_2014887_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Three isomeric N-(nitrophenyl)succinimides: isolated molecules, hydrogen-bonded sheets and a hydrogen-bonded three-dimensional framework ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o216 _journal_page_last o220 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.234 _cell_angle_gamma 90.000 _cell_length_a 6.6318 _cell_length_b 7.0944 _cell_length_c 10.4260 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7714 _[local]_cod_data_source_file sk1817IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.39 _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' 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 0 168.47 121.33 18.22 o 2 0 0 354.28 318.98 6.13 o 3 0 0 7.36 6.29 0.47 o 4 0 0 0.58 0.41 0.58 o 5 0 0 281.15 275.60 5.28 o 6 0 0 115.89 128.91 2.85 o 7 0 0 14.28 11.20 2.46 o 8 0 0 5.15 4.09 1.64 o 1 1 0 1389.72 1304.25 29.27 o 2 1 0 120.22 108.85 4.73 o 3 1 0 42.79 38.84 0.47 o 4 1 0 128.68 123.68 1.81 o 5 1 0 120.59 118.19 6.53 o 6 1 0 549.93 598.51 8.61 o 7 1 0 8.66 8.01 1.12 o 8 1 0 5.76 5.64 1.05 o 0 2 0 5386.70 5933.11 187.76 o 1 2 0 1926.68 1890.80 87.79 o 2 2 0 717.26 697.66 18.45 o 3 2 0 80.96 82.98 1.10 o 4 2 0 77.36 78.86 1.56 o 5 2 0 576.99 609.07 10.57 o 6 2 0 81.02 90.30 2.21 o 7 2 0 17.50 17.49 1.19 o 1 3 0 115.07 112.54 4.87 o 2 3 0 163.28 172.93 2.41 o 3 3 0 290.36 266.31 13.42 o 4 3 0 25.87 27.13 0.44 o 5 3 0 10.47 10.36 0.60 o 6 3 0 105.15 114.18 2.71 o 7 3 0 13.63 13.97 1.19 o 0 4 0 416.26 410.36 8.64 o 1 4 0 196.96 213.20 2.94 o 2 4 0 507.28 519.86 6.61 o 3 4 0 51.15 52.10 1.12 o 4 4 0 104.77 110.51 1.70 o 5 4 0 108.36 115.81 2.42 o 6 4 0 98.86 102.09 3.06 o 7 4 0 12.48 14.59 1.97 o 1 5 0 49.11 50.59 0.96 o 2 5 0 165.10 179.87 2.90 o 3 5 0 15.94 14.62 0.52 o 4 5 0 95.75 90.94 9.99 o 5 5 0 10.56 10.33 1.19 o 6 5 0 0.70 1.13 1.05 o 0 6 0 81.69 83.56 2.52 o 1 6 0 32.20 32.90 0.96 o 2 6 0 23.91 25.63 0.75 o 3 6 0 29.50 27.85 0.88 o 4 6 0 100.63 103.03 2.45 o 5 6 0 11.17 10.43 1.75 o 6 6 0 20.85 21.09 2.33 o 1 7 0 38.85 39.02 1.48 o 2 7 0 38.41 36.52 1.35 o 3 7 0 8.26 8.73 0.82 o 4 7 0 5.09 3.59 1.49 o 5 7 0 1.42 2.47 1.75 o 0 8 0 21.39 19.51 1.26 o 1 8 0 40.32 38.11 1.59 o 2 8 0 20.97 22.46 2.38 o 3 8 0 12.29 13.56 1.48 o 4 8 0 18.95 14.49 2.51 o 1 9 0 4.41 3.30 2.48 o -8 0 1 2.89 4.08 2.04 o -7 0 1 128.32 135.93 3.94 o -6 0 1 25.89 26.85 2.09 o -5 0 1 10.04 10.93 0.44 o -4 0 1 473.38 473.24 7.58 o -3 0 1 168.73 183.44 3.04 o -2 0 1 271.69 230.00 4.00 o -1 0 1 1713.85 1609.04 161.17 o 1 0 1 1030.99 968.65 31.38 o 2 0 1 529.47 482.07 12.06 o 3 0 1 14.64 15.02 1.16 o 4 0 1 16.85 19.86 1.88 o 5 0 1 468.71 461.20 15.06 o 6 0 1 51.91 51.73 14.25 o 7 0 1 4.22 4.51 0.81 o -8 1 1 35.97 34.75 2.17 o -7 1 1 68.51 69.90 1.96 o -6 1 1 125.64 132.63 2.18 o -5 1 1 17.62 18.24 0.46 o -4 1 1 6.34 7.14 0.27 o -3 1 1 7.45 8.27 0.30 o -2 1 1 64.86 62.72 0.85 o -1 1 1 355.34 325.98 3.41 o 0 1 1 247.33 212.91 7.67 o 1 1 1 1286.97 1181.65 21.72 o 2 1 1 16.35 14.41 0.37 o 3 1 1 32.51 34.99 0.62 o 4 1 1 195.76 186.76 2.73 o 5 1 1 0.81 1.95 0.74 o 6 1 1 20.93 22.26 0.97 o 7 1 1 91.66 103.40 3.93 o -8 2 1 19.58 16.58 1.54 o -7 2 1 21.19 21.40 1.39 o -6 2 1 66.05 69.34 1.42 o -5 2 1 130.80 103.05 14.27 o -4 2 1 85.43 78.82 2.18 o -3 2 1 107.46 101.61 1.35 o -2 2 1 250.64 219.27 2.48 o -1 2 1 2377.03 2455.29 27.65 o 0 2 1 2545.62 2638.91 34.16 o 1 2 1 2189.53 2252.55 29.39 o 2 2 1 13.57 12.03 0.51 o 3 2 1 152.57 148.23 2.36 o 4 2 1 47.21 46.35 1.10 o 5 2 1 191.84 190.72 4.08 o 6 2 1 22.90 24.11 1.23 o 7 2 1 14.17 12.81 1.50 o -7 3 1 29.04 29.40 1.50 o -6 3 1 63.80 66.82 1.96 o -5 3 1 28.43 29.25 1.25 o -4 3 1 83.73 85.01 2.51 o -3 3 1 154.23 156.21 1.97 o -2 3 1 270.81 271.59 3.65 o -1 3 1 1060.93 1073.55 12.59 o 0 3 1 120.61 105.93 1.47 o 1 3 1 71.73 66.68 1.20 o 2 3 1 363.14 364.87 6.13 o 3 3 1 14.68 14.45 0.41 o 4 3 1 10.94 9.70 0.59 o 5 3 1 229.75 237.31 5.43 o 6 3 1 14.37 13.31 1.05 o 7 3 1 4.57 5.36 1.05 o -7 4 1 33.19 29.77 1.72 o -6 4 1 62.04 67.68 2.03 o -5 4 1 51.55 52.53 1.03 o -4 4 1 113.34 115.20 1.72 o -3 4 1 51.07 49.65 0.98 o -2 4 1 97.48 97.98 1.36 o -1 4 1 684.01 688.47 8.45 o 0 4 1 36.47 40.57 1.16 o 1 4 1 102.17 104.17 1.63 o 2 4 1 134.69 133.57 2.08 o 3 4 1 345.26 347.76 5.64 o 4 4 1 290.64 302.60 5.56 o 5 4 1 63.19 63.98 1.84 o 6 4 1 20.89 20.21 1.19 o 7 4 1 1.45 0.66 1.36 o -7 5 1 71.40 90.56 7.41 o -6 5 1 10.98 9.57 1.07 o -5 5 1 8.90 9.26 0.49 o -4 5 1 4.22 4.19 0.47 o -3 5 1 0.30 0.72 0.29 o -2 5 1 227.50 239.03 4.07 o -1 5 1 191.51 195.90 2.66 o 0 5 1 81.35 83.72 1.39 o 1 5 1 78.80 80.06 1.77 o 2 5 1 27.33 28.48 0.81 o 3 5 1 172.44 179.46 3.15 o 4 5 1 13.50 12.28 0.61 o 5 5 1 15.66 14.59 1.49 o 6 5 1 13.70 14.60 1.97 o -6 6 1 55.62 60.21 3.76 o -5 6 1 11.92 10.83 1.07 o -4 6 1 1.33 1.27 0.45 o -3 6 1 141.50 140.03 2.61 o -2 6 1 5.31 5.69 0.52 o -1 6 1 218.04 235.90 3.78 o 0 6 1 4.45 5.01 0.37 o 1 6 1 27.57 28.88 0.86 o 2 6 1 2.41 2.24 0.39 o 3 6 1 142.99 143.17 2.81 o 4 6 1 40.17 38.32 1.50 o 5 6 1 4.78 5.92 1.37 o -5 7 1 8.42 7.08 1.75 o -4 7 1 2.18 2.88 1.16 o -3 7 1 59.36 62.49 2.15 o -2 7 1 94.99 97.10 2.57 o -1 7 1 50.46 52.11 1.44 o 0 7 1 28.00 29.96 0.99 o 1 7 1 19.95 19.83 0.94 o 2 7 1 27.39 25.29 1.28 o 3 7 1 6.65 5.41 0.95 o 4 7 1 12.76 11.12 1.48 o 5 7 1 6.89 8.26 2.47 o -4 8 1 5.30 4.29 1.37 o -3 8 1 4.37 4.11 1.16 o -2 8 1 4.58 5.21 1.29 o -1 8 1 8.17 7.07 0.89 o 0 8 1 21.04 20.81 1.29 o 1 8 1 13.27 13.45 1.47 o 2 8 1 9.43 7.08 1.10 o 3 8 1 2.86 1.32 1.37 o -1 9 1 24.18 18.58 2.34 o 0 9 1 2.46 2.89 1.75 o 1 9 1 42.57 38.79 4.13 o -8 0 2 0.93 0.41 1.23 o -7 0 2 12.65 11.05 0.82 o -6 0 2 199.12 203.36 4.10 o -5 0 2 75.42 81.62 1.86 o -4 0 2 783.64 844.29 17.69 o -3 0 2 337.11 341.37 5.99 o -2 0 2 109.56 106.15 2.08 o -1 0 2 621.16 578.00 9.90 o 0 0 2 68.66 66.58 1.78 o 1 0 2 786.39 759.74 17.17 o 2 0 2 64.67 69.94 1.44 o 3 0 2 140.43 145.46 2.74 o 4 0 2 77.21 81.42 1.74 o 5 0 2 109.70 113.82 3.51 o 6 0 2 21.20 21.46 1.06 o 7 0 2 4.29 0.81 1.63 o -8 1 2 16.82 15.45 1.54 o -7 1 2 14.09 12.33 0.72 o -6 1 2 67.99 65.26 1.20 o -5 1 2 16.59 16.96 0.52 o -4 1 2 32.18 29.06 0.57 o -3 1 2 1038.27 1079.30 11.86 o -2 1 2 169.84 154.08 2.07 o -1 1 2 1701.66 1711.28 20.88 o 0 1 2 1130.25 1072.90 17.52 o 1 1 2 650.12 595.86 9.78 o 2 1 2 1503.22 1528.77 55.93 o 3 1 2 385.71 405.46 6.21 o 4 1 2 82.61 80.44 1.75 o 5 1 2 122.43 123.31 3.78 o 6 1 2 95.68 99.60 2.77 o 7 1 2 22.22 23.24 1.54 o -8 2 2 10.02 7.99 2.27 o -7 2 2 33.99 33.49 1.20 o -6 2 2 65.06 64.55 1.16 o -5 2 2 43.38 44.01 0.87 o -4 2 2 56.74 58.53 0.98 o -3 2 2 614.45 648.95 7.37 o -2 2 2 454.91 453.74 5.22 o -1 2 2 1264.67 1261.36 16.29 o 0 2 2 700.22 650.74 8.17 o 1 2 2 150.42 156.55 2.88 o 2 2 2 149.61 148.36 2.48 o 3 2 2 155.28 158.78 2.87 o 4 2 2 165.94 161.32 4.20 o 5 2 2 37.71 38.63 1.15 o 6 2 2 3.86 3.86 0.62 o 7 2 2 5.01 4.41 1.36 o -8 3 2 1.06 1.95 1.05 o -7 3 2 147.81 155.19 4.08 o -6 3 2 2.88 2.35 0.46 o -5 3 2 111.36 111.16 1.84 o -4 3 2 14.52 13.54 0.46 o -3 3 2 145.06 154.76 1.93 o -2 3 2 96.49 100.18 1.38 o -1 3 2 216.01 205.83 2.64 o 0 3 2 9.97 10.89 0.34 o 1 3 2 235.67 236.42 2.97 o 2 3 2 490.39 512.97 8.11 o 3 3 2 97.87 105.20 3.31 o 4 3 2 230.97 234.71 5.43 o 5 3 2 41.80 41.58 1.37 o 6 3 2 4.22 5.20 0.89 o 7 3 2 0.30 -0.55 0.82 o -7 4 2 17.85 13.99 1.12 o -6 4 2 1.16 0.98 0.41 o -5 4 2 98.91 95.60 1.79 o -4 4 2 15.26 16.08 0.60 o -3 4 2 46.89 46.27 0.84 o -2 4 2 363.70 362.94 4.44 o -1 4 2 830.82 843.25 10.03 o 0 4 2 40.15 42.19 0.73 o 1 4 2 40.01 43.37 0.93 o 2 4 2 196.51 204.54 3.27 o 3 4 2 9.60 8.64 0.47 o 4 4 2 96.22 98.65 2.23 o 5 4 2 1.05 1.23 0.52 o 6 4 2 4.14 4.37 0.70 o -7 5 2 31.02 33.57 2.95 o -6 5 2 9.32 8.32 0.62 o -5 5 2 11.02 10.75 0.44 o -4 5 2 42.96 41.26 0.95 o -3 5 2 12.51 12.60 0.50 o -2 5 2 166.28 176.57 2.55 o -1 5 2 53.52 55.26 1.11 o 0 5 2 69.24 66.34 1.22 o 1 5 2 5.07 4.67 0.55 o 2 5 2 100.71 102.58 1.91 o 3 5 2 74.75 80.95 1.84 o 4 5 2 153.28 152.66 4.72 o 5 5 2 17.34 19.01 1.71 o 6 5 2 17.68 20.94 2.32 o -6 6 2 2.15 1.64 1.10 o -5 6 2 8.90 8.39 0.88 o -4 6 2 96.44 94.59 2.23 o -3 6 2 5.18 5.77 0.54 o -2 6 2 63.55 58.12 1.29 o -1 6 2 25.66 26.72 0.99 o 0 6 2 0.21 -0.15 0.38 o 1 6 2 45.00 46.84 1.25 o 2 6 2 2.72 2.75 0.38 o 3 6 2 168.50 177.69 3.89 o 4 6 2 143.03 146.37 3.92 o 5 6 2 30.74 32.60 2.33 o -5 7 2 4.62 1.65 1.17 o -4 7 2 32.78 31.35 1.73 o -3 7 2 42.45 42.30 1.60 o -2 7 2 93.77 93.44 1.84 o -1 7 2 7.63 7.91 0.61 o 0 7 2 0.38 -0.50 0.50 o 1 7 2 57.82 57.29 1.95 o 2 7 2 82.59 89.25 2.49 o 3 7 2 34.48 35.56 1.69 o 4 7 2 31.11 29.64 2.33 o -4 8 2 43.42 45.07 3.36 o -3 8 2 7.67 6.48 1.70 o -2 8 2 120.68 113.59 4.77 o -1 8 2 6.93 5.68 0.83 o 0 8 2 14.90 13.67 0.99 o 1 8 2 21.41 21.16 1.70 o 2 8 2 17.25 15.34 1.75 o 3 8 2 6.08 8.89 2.46 o -1 9 2 33.64 32.73 2.58 o 0 9 2 7.56 3.30 1.75 o -8 0 3 0.65 0.65 1.36 o -7 0 3 30.16 30.10 1.30 o -6 0 3 3.77 3.65 0.62 o -5 0 3 1.37 0.98 0.37 o -4 0 3 149.20 175.66 3.40 o -3 0 3 11.50 12.35 0.47 o -2 0 3 1347.49 1351.89 24.53 o -1 0 3 155.16 138.01 2.52 o 1 0 3 406.79 394.68 9.73 o 2 0 3 387.39 364.61 9.35 o 3 0 3 25.42 28.74 0.95 o 4 0 3 4.96 5.19 0.70 o 5 0 3 0.01 2.44 1.63 o 6 0 3 50.15 54.78 1.66 o 7 0 3 2.72 4.08 2.45 o -8 1 3 30.25 33.59 1.76 o -7 1 3 51.02 48.38 1.19 o -6 1 3 35.31 34.22 0.84 o -5 1 3 34.86 31.62 0.73 o -4 1 3 60.99 65.55 1.17 o -3 1 3 159.22 170.71 2.50 o -2 1 3 34.65 37.32 0.58 o -1 1 3 40.18 37.27 0.63 o 0 1 3 330.84 312.57 4.96 o 1 1 3 79.85 66.08 1.48 o 2 1 3 628.41 629.28 10.67 o 3 1 3 135.41 133.15 2.68 o 4 1 3 33.69 36.84 1.10 o 5 1 3 97.47 98.71 3.20 o 6 1 3 17.91 17.17 1.19 o 7 1 3 122.76 145.17 5.21 o -8 2 3 11.81 12.78 1.07 o -7 2 3 7.75 6.40 0.59 o -6 2 3 60.44 54.85 1.14 o -5 2 3 63.10 71.91 1.28 o -4 2 3 259.51 285.99 3.67 o -3 2 3 87.90 86.51 1.93 o -2 2 3 17.07 15.85 0.40 o -1 2 3 124.60 121.78 1.83 o 0 2 3 494.14 472.40 6.57 o 1 2 3 594.46 582.90 11.16 o 2 2 3 71.59 64.00 1.30 o 3 2 3 7.72 7.72 0.72 o 4 2 3 0.42 0.33 0.37 o 5 2 3 15.84 15.95 0.81 o 6 2 3 1.68 2.95 1.07 o 7 2 3 33.70 31.55 2.02 o -8 3 3 9.05 10.23 1.53 o -7 3 3 6.35 5.70 0.53 o -6 3 3 1.79 1.35 0.32 o -5 3 3 146.75 135.42 2.28 o -4 3 3 58.55 58.97 1.05 o -3 3 3 54.45 61.73 1.11 o -2 3 3 5.44 6.05 0.31 o -1 3 3 12.22 10.38 0.31 o 0 3 3 3.17 3.42 0.31 o 1 3 3 1065.54 1085.18 14.80 o 2 3 3 186.46 187.07 3.90 o 3 3 3 82.82 82.54 1.75 o 4 3 3 43.27 38.68 1.16 o 5 3 3 70.88 69.58 1.90 o 6 3 3 39.68 41.77 2.11 o -7 4 3 3.73 4.36 0.82 o -6 4 3 20.67 23.10 0.70 o -5 4 3 65.65 66.56 1.28 o -4 4 3 101.09 103.35 1.81 o -3 4 3 281.10 290.15 4.26 o -2 4 3 52.62 50.24 0.95 o -1 4 3 30.95 32.30 2.65 o 0 4 3 88.65 85.47 1.51 o 1 4 3 156.72 154.25 2.55 o 2 4 3 51.59 54.38 1.29 o 3 4 3 13.87 12.51 0.42 o 4 4 3 94.74 96.83 2.30 o 5 4 3 20.69 23.29 1.13 o 6 4 3 20.98 22.56 2.32 o -7 5 3 12.01 9.23 1.42 o -6 5 3 7.17 5.40 1.07 o -5 5 3 40.96 38.86 1.26 o -4 5 3 122.06 128.11 2.31 o -3 5 3 26.26 26.84 0.69 o -2 5 3 156.82 165.72 2.50 o -1 5 3 36.30 34.91 0.73 o 0 5 3 42.01 40.83 1.09 o 1 5 3 29.13 31.68 0.79 o 2 5 3 214.33 222.94 4.05 o 3 5 3 220.28 222.12 3.97 o 4 5 3 19.42 21.03 1.54 o 5 5 3 0.98 2.46 0.95 o 6 5 3 7.48 7.19 3.70 o -6 6 3 5.91 5.48 1.42 o -5 6 3 22.53 18.81 1.22 o -4 6 3 88.93 99.07 2.21 o -3 6 3 69.08 68.71 1.63 o -2 6 3 266.08 281.66 4.27 o -1 6 3 46.82 51.04 1.29 o 0 6 3 18.95 18.65 0.60 o 1 6 3 33.19 30.77 1.05 o 2 6 3 15.97 15.02 0.79 o 3 6 3 55.22 56.69 1.76 o 4 6 3 7.53 8.60 1.37 o 5 6 3 1.18 1.23 1.16 o -5 7 3 32.45 30.87 2.21 o -4 7 3 1.83 1.56 0.97 o -3 7 3 104.17 111.99 3.09 o -2 7 3 100.62 104.21 2.57 o -1 7 3 9.34 9.56 0.52 o 0 7 3 1.39 1.37 0.69 o 1 7 3 3.26 2.25 0.96 o 2 7 3 2.15 1.18 0.73 o 3 7 3 181.49 182.82 6.55 o 4 7 3 56.28 52.36 3.75 o -4 8 3 5.23 5.28 1.19 o -3 8 3 56.77 49.46 2.24 o -2 8 3 22.79 19.73 1.68 o -1 8 3 0.11 2.64 1.59 o 0 8 3 14.01 13.59 1.45 o 1 8 3 14.94 12.58 1.06 o 2 8 3 8.11 6.64 1.37 o 3 8 3 76.17 72.57 6.61 o -8 0 4 0.03 0.27 0.81 o -7 0 4 84.36 81.56 2.46 o -6 0 4 75.26 68.46 1.89 o -5 0 4 44.84 44.62 1.43 o -4 0 4 6.00 4.69 0.47 o -3 0 4 167.72 165.90 4.70 o -2 0 4 29.23 28.78 0.82 o -1 0 4 177.81 165.68 3.86 o 0 0 4 15.21 13.62 0.59 o 1 0 4 795.17 775.43 19.46 o 2 0 4 12.63 12.01 0.59 o 3 0 4 8.44 9.46 0.68 o 4 0 4 4.18 3.93 0.41 o 5 0 4 4.63 2.94 0.58 o 6 0 4 64.15 55.87 2.65 o 7 0 4 3.54 4.91 2.46 o -8 1 4 20.47 18.24 1.12 o -7 1 4 11.86 10.59 0.70 o -6 1 4 65.39 54.84 1.40 o -5 1 4 56.59 57.64 1.07 o -4 1 4 204.50 214.36 3.08 o -3 1 4 140.48 142.51 2.08 o -2 1 4 34.78 36.44 0.58 o -1 1 4 487.33 468.00 6.09 o 0 1 4 199.08 178.81 3.00 o 1 1 4 214.56 202.73 3.67 o 2 1 4 117.10 109.83 2.18 o 3 1 4 71.14 65.53 2.30 o 4 1 4 7.25 6.16 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