#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/55/2205550.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_2205550_Fobs loop_ _publ_author_name 'Brown, Christopher L.' 'Atkinson, Sarah J.' 'Healy, Peter C.' _publ_section_title ; N,N'-Ethylenedisuccinimide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1072 _journal_page_last o1073 _journal_volume 61 _journal_year 2005 _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 90.001 _cell_angle_beta 90.694 _cell_angle_gamma 89.998 _cell_length_a 12.5653 _cell_length_b 8.3613 _cell_length_c 9.9285 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh63862sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 709cb17 Sarah Dr 3-94' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.05 _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 2 0 0 425.03 415.71 5.56 o 3 0 0 143.38 132.08 1.92 o 4 0 0 4350.54 3465.33 91.11 o 5 0 0 188.17 169.13 7.89 o 6 0 0 0.62 2.20 0.40 o 7 0 0 20.91 14.61 0.95 o 8 0 0 273.49 327.25 4.94 o 9 0 0 141.53 128.72 3.21 o 10 0 0 6.64 7.86 0.72 o 11 0 0 5.47 4.33 0.81 o 12 0 0 65.06 67.66 2.94 o 13 0 0 61.90 54.20 2.94 o 14 0 0 34.02 29.00 2.53 o 15 0 0 5.16 2.03 2.00 o 16 0 0 8.92 7.70 1.10 o 1 1 0 151.52 154.64 2.24 o 2 1 0 2634.40 2391.16 21.62 o 3 1 0 325.33 315.62 15.82 o 4 1 0 2397.00 2192.94 141.97 o 5 1 0 117.19 116.88 5.82 o 6 1 0 2488.33 2360.31 147.44 o 7 1 0 19.44 19.10 1.45 o 8 1 0 230.93 248.84 4.26 o 9 1 0 9.06 10.90 1.06 o 10 1 0 215.59 197.14 4.22 o 11 1 0 20.57 21.97 1.94 o 12 1 0 0.92 1.87 1.61 o 13 1 0 3.07 4.14 0.88 o 14 1 0 32.31 26.72 2.41 o 15 1 0 3.95 2.87 0.99 o 16 1 0 1.45 2.62 2.00 o 0 2 0 19896.43 11228.79 119.73 o 1 2 0 140.38 144.42 1.47 o 2 2 0 4294.26 3612.53 126.18 o 3 2 0 1285.13 1226.15 27.91 o 4 2 0 1090.82 1178.68 36.56 o 5 2 0 227.73 211.86 3.18 o 6 2 0 153.63 192.79 11.05 o 7 2 0 166.33 165.76 3.31 o 8 2 0 87.88 93.55 2.65 o 9 2 0 28.64 32.48 1.89 o 10 2 0 196.11 191.15 4.24 o 11 2 0 10.95 11.90 1.07 o 12 2 0 0.14 -0.54 1.63 o 13 2 0 57.98 52.90 2.96 o 14 2 0 1.65 -1.10 1.90 o 15 2 0 4.62 2.22 2.28 o 16 2 0 2.64 2.59 1.06 o 1 3 0 4.43 4.76 0.29 o 2 3 0 506.88 508.06 4.88 o 3 3 0 2261.66 2075.81 68.15 o 4 3 0 419.73 414.55 9.68 o 5 3 0 675.40 672.05 9.86 o 6 3 0 245.29 303.08 4.60 o 7 3 0 39.97 36.35 1.75 o 8 3 0 0.53 1.14 1.13 o 9 3 0 18.75 17.90 1.74 o 10 3 0 4.42 6.20 0.80 o 11 3 0 87.66 93.35 3.32 o 12 3 0 11.93 12.27 1.11 o 13 3 0 0.58 0.46 1.25 o 14 3 0 48.41 47.75 2.94 o 15 3 0 6.02 8.03 1.06 o 0 4 0 450.46 389.63 6.33 o 1 4 0 15.87 12.63 1.49 o 2 4 0 413.45 468.66 13.17 o 3 4 0 21.03 17.49 0.90 o 4 4 0 2011.03 2086.49 25.38 o 5 4 0 419.96 443.94 7.71 o 6 4 0 297.47 344.96 5.29 o 7 4 0 46.60 52.05 2.26 o 8 4 0 9.58 12.42 1.13 o 9 4 0 0.13 -0.76 1.44 o 10 4 0 66.42 73.89 2.95 o 11 4 0 93.02 101.37 3.57 o 12 4 0 4.38 2.66 1.81 o 13 4 0 0.42 0.85 1.23 o 14 4 0 5.37 6.63 1.02 o 15 4 0 7.91 4.95 1.13 o 1 5 0 234.25 235.74 3.97 o 2 5 0 125.33 122.40 2.87 o 3 5 0 307.51 340.52 5.11 o 4 5 0 1.44 -0.22 1.20 o 5 5 0 972.33 1047.60 13.92 o 6 5 0 314.22 307.94 5.23 o 7 5 0 1.43 2.48 0.71 o 8 5 0 1.38 -0.23 1.53 o 9 5 0 2.10 2.12 0.80 o 10 5 0 49.69 47.01 2.75 o 11 5 0 0.49 -0.49 1.87 o 12 5 0 0.32 -0.34 1.86 o 13 5 0 8.85 8.68 1.07 o 14 5 0 0.01 -1.17 2.09 o 0 6 0 7.18 3.96 0.64 o 1 6 0 118.71 139.16 3.32 o 2 6 0 53.99 46.39 2.07 o 3 6 0 137.67 166.05 3.77 o 4 6 0 149.52 186.16 4.05 o 5 6 0 1.07 2.11 0.71 o 6 6 0 10.35 16.21 1.27 o 7 6 0 18.00 21.12 1.88 o 8 6 0 98.88 104.95 3.61 o 9 6 0 251.79 237.41 5.40 o 10 6 0 2.09 0.47 1.27 o 11 6 0 25.58 24.22 1.72 o 12 6 0 5.80 4.71 1.02 o 13 6 0 40.95 37.93 3.10 o 1 7 0 48.72 46.32 2.30 o 2 7 0 71.52 82.69 2.87 o 3 7 0 5.48 7.21 0.80 o 4 7 0 0.77 1.55 1.42 o 5 7 0 47.71 49.94 2.45 o 6 7 0 64.45 65.88 2.81 o 7 7 0 2.81 4.21 0.83 o 8 7 0 17.64 14.59 1.24 o 9 7 0 50.89 45.83 2.85 o 10 7 0 1.87 2.27 1.73 o 11 7 0 0.75 0.29 1.27 o 12 7 0 8.72 7.58 1.17 o 0 8 0 6.47 6.92 0.82 o 1 8 0 6.95 5.56 0.85 o 2 8 0 70.80 75.95 3.00 o 3 8 0 3.03 1.11 1.01 o 4 8 0 109.02 109.71 3.68 o 5 8 0 0.02 -0.79 1.67 o 6 8 0 16.58 14.87 1.22 o 7 8 0 17.44 16.15 1.60 o 8 8 0 18.60 18.81 1.64 o 9 8 0 183.92 163.75 5.07 o 10 8 0 0.12 2.65 1.90 o 11 8 0 3.07 2.56 2.16 o 1 9 0 11.71 13.57 1.13 o 2 9 0 16.78 17.48 1.55 o 3 9 0 0.51 -1.86 1.86 o 4 9 0 0.00 1.47 0.84 o 5 9 0 82.41 86.58 3.62 o 6 9 0 15.43 15.85 1.57 o 7 9 0 0.44 -1.11 1.78 o 8 9 0 10.40 9.62 1.11 o 9 9 0 43.80 50.35 3.31 o 0 10 0 13.70 9.74 1.12 o 1 10 0 4.29 5.69 0.96 o 2 10 0 47.14 46.20 3.11 o 3 10 0 5.01 2.59 2.07 o 4 10 0 10.52 10.09 1.11 o 5 10 0 23.81 28.20 2.77 o 6 10 0 7.98 8.88 1.18 o -16 1 1 5.17 1.03 2.47 o -15 1 1 109.25 104.05 4.00 o -14 1 1 10.05 8.97 1.10 o -13 1 1 29.93 25.43 1.68 o -12 1 1 21.18 21.53 2.14 o -11 1 1 0.00 0.72 1.38 o -10 1 1 1.20 0.23 1.28 o -9 1 1 90.81 90.04 2.78 o -8 1 1 1078.43 1169.64 18.38 o -7 1 1 121.48 124.62 2.81 o -6 1 1 4.50 8.44 0.67 o -5 1 1 7.92 7.11 0.66 o -4 1 1 252.25 238.24 16.07 o -3 1 1 6.77 6.09 0.33 o -2 1 1 14252.42 8742.53 97.76 o -1 1 1 124.52 123.11 2.14 o 0 1 1 2450.71 2104.01 13.20 o 1 1 1 5.41 6.18 0.50 o 2 1 1 7053.36 4993.06 41.62 o 3 1 1 563.59 565.15 12.35 o 4 1 1 1726.82 1696.99 23.23 o 5 1 1 52.26 57.31 2.47 o 6 1 1 307.46 343.78 8.21 o 7 1 1 65.24 63.94 2.05 o 8 1 1 88.43 89.78 2.55 o 9 1 1 1.06 -0.31 1.25 o 10 1 1 589.25 623.36 8.27 o 11 1 1 283.17 265.85 5.26 o 12 1 1 406.11 419.44 7.10 o 13 1 1 30.88 26.45 2.52 o 14 1 1 0.00 -0.23 1.82 o 15 1 1 34.73 38.16 2.91 o 16 1 1 6.44 6.33 1.15 o -16 2 1 0.94 2.28 2.10 o -15 2 1 0.27 0.62 1.80 o -14 2 1 10.35 9.71 1.07 o -13 2 1 60.51 59.14 3.06 o -12 2 1 53.11 47.05 2.71 o -11 2 1 15.79 15.63 1.31 o -10 2 1 221.21 208.30 4.44 o -9 2 1 11.55 8.65 0.73 o -8 2 1 32.91 21.40 1.49 o -7 2 1 42.93 48.88 1.93 o -6 2 1 562.56 524.19 36.66 o -5 2 1 19.36 23.02 1.94 o -4 2 1 1289.32 1234.82 55.12 o -3 2 1 26.24 26.65 1.92 o -2 2 1 12824.89 9288.66 254.32 o -1 2 1 566.94 556.81 16.33 o 0 2 1 1052.93 912.47 11.16 o 1 2 1 1010.41 915.28 7.96 o 2 2 1 6629.43 5132.35 289.79 o 3 2 1 1605.24 1521.54 32.77 o 4 2 1 2164.88 2096.16 48.19 o 5 2 1 1.98 1.90 0.30 o 6 2 1 6.80 7.07 0.41 o 7 2 1 70.61 70.81 2.20 o 8 2 1 525.82 617.43 9.79 o 9 2 1 7.23 5.80 0.69 o 10 2 1 23.13 30.26 2.15 o 11 2 1 33.69 30.77 2.15 o 12 2 1 2.99 2.22 1.88 o 13 2 1 51.29 47.68 2.76 o 14 2 1 29.93 34.06 2.65 o 15 2 1 1.51 0.87 1.79 o -15 3 1 5.74 3.61 1.05 o -14 3 1 16.76 15.07 1.35 o -13 3 1 17.89 18.98 1.65 o -12 3 1 48.10 43.04 2.67 o -11 3 1 53.69 55.34 2.76 o -10 3 1 7.19 5.65 0.79 o -9 3 1 13.83 14.16 1.17 o -8 3 1 83.06 83.72 2.69 o -7 3 1 7.34 5.73 0.62 o -6 3 1 314.76 342.29 4.97 o -5 3 1 0.03 -0.49 1.42 o -4 3 1 1452.74 1454.27 77.49 o -3 3 1 50.36 51.47 2.85 o -2 3 1 5489.30 4836.52 155.49 o -1 3 1 482.42 476.33 10.48 o 0 3 1 1460.34 1362.62 31.89 o 1 3 1 117.21 110.63 1.51 o 2 3 1 140.80 134.81 3.59 o 3 3 1 179.34 186.82 2.16 o 4 3 1 2538.56 2449.66 60.32 o 5 3 1 19.09 19.53 1.45 o 6 3 1 10.21 15.56 1.28 o 7 3 1 0.25 -0.41 1.19 o 8 3 1 186.81 161.29 3.62 o 9 3 1 14.63 15.56 1.19 o 10 3 1 6.48 7.64 0.84 o 11 3 1 11.42 12.50 1.23 o 12 3 1 68.55 80.70 3.23 o 13 3 1 99.41 94.52 3.83 o 14 3 1 24.37 21.01 1.64 o 15 3 1 7.39 7.50 1.11 o -15 4 1 3.58 4.03 1.09 o -14 4 1 10.89 10.59 1.12 o -13 4 1 71.42 73.67 3.24 o -12 4 1 52.33 46.48 2.83 o -11 4 1 15.19 14.58 1.20 o -10 4 1 526.79 484.22 7.53 o -9 4 1 3.22 4.59 0.77 o -8 4 1 0.03 1.48 1.15 o -7 4 1 68.77 75.17 2.64 o -6 4 1 503.34 550.78 9.12 o -5 4 1 655.61 674.86 9.96 o -4 4 1 26.72 33.06 1.60 o -3 4 1 340.24 322.09 14.62 o -2 4 1 2.53 4.17 0.33 o -1 4 1 2.41 4.50 0.41 o 0 4 1 1.40 4.48 0.78 o 1 4 1 14.13 14.98 0.74 o 2 4 1 672.72 649.27 36.85 o 3 4 1 299.09 302.62 16.86 o 4 4 1 5.22 10.36 0.84 o 5 4 1 152.36 177.28 3.49 o 6 4 1 115.83 107.93 2.86 o 7 4 1 273.62 270.90 4.76 o 8 4 1 144.48 143.30 3.61 o 9 4 1 0.07 0.16 1.39 o 10 4 1 26.66 27.30 2.03 o 11 4 1 9.82 8.34 0.93 o 12 4 1 120.21 119.14 3.98 o 13 4 1 41.79 45.32 2.83 o 14 4 1 13.74 13.73 1.26 o 15 4 1 3.03 0.94 2.29 o -14 5 1 0.78 0.39 2.00 o -13 5 1 75.45 73.18 3.69 o -12 5 1 11.51 12.24 1.21 o -11 5 1 20.69 19.87 1.54 o -10 5 1 170.22 158.06 4.37 o -9 5 1 23.50 20.76 1.47 o -8 5 1 19.36 28.29 2.03 o -7 5 1 58.65 59.79 2.56 o -6 5 1 364.60 387.96 6.01 o -5 5 1 260.07 258.41 4.66 o -4 5 1 901.71 1023.96 13.49 o -3 5 1 105.93 108.33 2.78 o -2 5 1 0.65 2.98 0.55 o -1 5 1 0.00 -0.06 0.97 o 0 5 1 18.19 13.78 1.39 o 1 5 1 144.93 150.92 3.16 o 2 5 1 290.29 284.18 4.54 o 3 5 1 20.73 21.27 1.55 o 4 5 1 215.04 258.80 4.50 o 5 5 1 0.26 -0.68 1.27 o 6 5 1 28.90 33.40 2.00 o 7 5 1 428.20 457.45 6.89 o 8 5 1 104.47 116.62 3.54 o 9 5 1 1.09 0.36 1.05 o 10 5 1 0.49 0.66 1.52 o 11 5 1 60.88 65.29 3.16 o 12 5 1 20.29 19.85 1.63 o 13 5 1 2.63 4.14 0.94 o 14 5 1 2.95 2.47 2.12 o -13 6 1 52.34 57.15 3.37 o -12 6 1 10.39 8.98 1.11 o -11 6 1 0.09 1.54 1.62 o -10 6 1 7.06 4.56 0.96 o -9 6 1 33.84 32.05 2.34 o -8 6 1 142.90 140.67 4.10 o -7 6 1 55.81 63.86 2.84 o -6 6 1 0.02 -1.24 1.49 o -5 6 1 188.60 215.14 4.53 o -4 6 1 2.57 2.48 0.69 o -3 6 1 6.07 14.66 1.13 o -2 6 1 69.80 87.15 2.74 o -1 6 1 102.96 106.50 2.86 o 0 6 1 68.73 87.72 2.31 o 1 6 1 173.15 215.80 4.18 o 2 6 1 0.70 1.54 1.13 o 3 6 1 1.66 1.09 0.87 o 4 6 1 2.36 3.53 0.68 o 5 6 1 16.41 18.41 1.73 o 6 6 1 5.01 3.62 0.82 o 7 6 1 220.37 243.41 5.13 o 8 6 1 7.74 9.65 0.91 o 9 6 1 11.90 11.75 1.16 o 10 6 1 3.28 2.58 1.81 o 11 6 1 4.43 2.77 1.85 o 12 6 1 0.00 -1.85 1.85 o 13 6 1 0.05 -0.90 1.84 o -12 7 1 2.91 4.24 1.04 o -11 7 1 3.35 0.38 1.92 o -10 7 1 10.89 9.65 1.02 o -9 7 1 4.14 4.18 0.90 o -8 7 1 4.64 4.36 0.94 o -7 7 1 430.32 403.24 7.05 o -6 7 1 182.44 190.47 4.70 o -5 7 1 0.30 -0.09 1.58 o -4 7 1 0.01 1.96 1.41 o -3 7 1 44.27 43.79 2.46 o -2 7 1 22.42 24.86 1.93 o -1 7 1 8.37 7.99 0.79 o 0 7 1 77.99 81.16 2.02 o 1 7 1 21.76 23.32 1.90 o 2 7 1 176.20 166.60 4.01 o 3 7 1 18.30 24.28 1.82 o 4 7 1 0.06 -0.65 1.31 o 5 7 1 10.13 9.69 0.96 o 6 7 1 0.23 0.26 1.53 o 7 7 1 163.03 163.55 4.43 o 8 7 1 16.15 16.30 1.55 o 9 7 1 167.76 156.39 4.77 o 10 7 1 1.30 3.75 0.84 o 11 7 1 1.63 0.26 2.02 o 12 7 1 0.21 -0.93 2.29 o -10 8 1 24.58 22.83 1.92 o -9 8 1 0.01 0.84 1.88 o -8 8 1 22.27 16.19 1.35 o -7 8 1 0.28 -0.64 1.65 o -6 8 1 10.97 11.86 1.00 o -5 8 1 7.26 7.47 0.95 o -4 8 1 10.83 10.57 0.94 o -3 8 1 30.02 26.41 2.10 o -2 8 1 14.01 19.20 1.39 o -1 8 1 13.64 16.54 1.38 o 0 8 1 126.81 135.81 2.74 o 1 8 1 12.39 11.89 1.06 o 2 8 1 0.00 -0.10 1.33 o 3 8 1 46.96 48.80 2.74 o 4 8 1 6.61 8.97 0.86 o 5 8 1 0.55 1.33 0.78 o 6 8 1 6.23 3.61 0.94 o 7 8 1 1.79 1.41 1.76 o 8 8 1 0.01 0.34 1.92 o 9 8 1 0.41 0.11 2.06 o 10 8 1 0.07 0.24 1.96 o -9 9 1 3.80 4.26 1.10 o -8 9 1 0.12 2.31 1.80 o -7 9 1 24.73 21.96 1.73 o -6 9 1 0.86 3.59 0.97 o -5 9 1 10.56 11.05 1.06 o -4 9 1 70.17 73.83 3.36 o -3 9 1 0.50 0.33 1.73 o -2 9 1 3.96 5.50 0.86 o -1 9 1 0.60 0.41 1.61 o 0 9 1 47.23 49.96 1.99 o 1 9 1 2.69 4.35 0.87 o 2 9 1 53.67 56.89 3.09 o 3 9 1 1.83 1.08 1.73 o 4 9 1 17.48 18.47 1.51 o 5 9 1 4.58 6.22 0.94 o 6 9 1 0.68 -1.05 1.96 o 7 9 1 42.01 36.74 2.90 o 8 9 1 5.01 0.90 2.29 o 9 9 1 17.42 15.44 1.44 o -6 10 1 1.94 -2.14 2.14 o -5 10 1 12.93 13.99 1.21 o -4 10 1 0.61 -1.02 2.18 o -3 10 1 18.02 19.44 1.66 o -2 10 1 0.08 1.45 1.86 o -1 10 1 14.52 14.32 1.26 o 0 10 1 4.80 4.54 0.69 o 1 10 1 1.03 1.20 1.93 o 2 10 1 5.24 4.97 0.98 o 3 10 1 5.33 5.56 1.03 o 4 10 1 0.00 1.13 1.87 o 5 10 1 5.03 0.90 2.18 o 6 10 1 15.39 16.86 1.43 o -16 0 2 8.61 7.91 1.14 o -15 0 2 70.27 58.05 3.40 o -14 0 2 115.21 97.07 3.89 o -13 0 2 9.47 9.92 1.02 o -12 0 2 175.30 159.26 4.33 o -11 0 2 235.82 227.82 4.82 o -10 0 2 0.02 -0.79 1.40 o -9 0 2 94.99 99.56 2.88 o -8 0 2 9.96 11.95 1.00 o -7 0 2 458.51 476.00 7.87 o -6 0 2 2287.03 2100.20 157.03 o -5 0 2 399.65 387.30 25.31 o -4 0 2 0.32 0.49 0.36 o -3 0 2 24.89 20.91 0.66 o -2 0 2 6.40 16.97 1.13 o -1 0 2 13.23 9.04 0.60 o 0 0 2 3821.94 2860.86 17.82 o 1 0 2 1.01 2.01 0.25 o 2 0 2 3085.56 2965.08 135.12 o 3 0 2 38.90 37.11 1.58 o 4 0 2 241.30 310.98 23.50 o 5 0 2 145.98 158.43 15.46 o 6 0 2 1254.81 1490.70 156.64 o 7 0 2 46.25 50.78 1.87 o 8 0 2 834.09 932.87 12.55 o 9 0 2 455.52 432.19 6.33 o 10 0 2 495.77 462.79 6.92 o 11 0 2 312.31 326.70 5.94 o 12 0 2 185.37 203.14 4.88 o 13 0 2 160.15 170.92 4.71 o 14 0 2 12.00 10.89 1.12 o 15 0 2 88.63 100.92 4.15 o 16 0 2 4.82 7.98 1.13 o -16 1 2 0.15 -0.53 1.94 o -15 1 2 0.18 0.38 1.90 o -14 1 2 6.40 5.38 0.98 o -13 1 2 0.00 -0.01 1.71 o -12 1 2 62.25 53.78 2.76 o -11 1 2 40.21 41.48 2.35 o -10 1 2 23.57 23.25 1.84 o -9 1 2 3.63 4.69 0.65 o -8 1 2 65.11 59.97 2.21 o -7 1 2 198.05 187.37 3.51 o -6 1 2 220.53 225.83 15.35 o -5 1 2 28.47 26.03 1.78 o -4 1 2 953.57 938.34 57.49 o -3 1 2 24.02 24.18 1.79 o -2 1 2 6.63 4.22 0.26 o -1 1 2 291.48 270.74 5.84 o 0 1 2 3955.54 3179.58 73.14 o 1 1 2 330.36 324.73 7.68 o 2 1 2 123.73 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