#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018183.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_2018183_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Michael, Joseph P.' _publ_section_title ; Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of endo-nitronorbornanol compounds ; _journal_coeditor_code GD3390 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o288 _journal_page_last o293 _journal_volume 67 _journal_year 2011 _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 98.219 _cell_angle_gamma 90.000 _cell_length_a 15.8724 _cell_length_b 9.0341 _cell_length_c 15.0064 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file gd3390Vsup5.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7A_JM16_A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.98 _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 30679.06 2096.08 13749.90 o 2 0 0 6522.09 7184.81 73.64 o 3 0 0 64.80 80.09 17.35 o 4 0 0 25531.30 28545.31 916.71 o 5 0 0 42940.79 47112.72 812.26 o 6 0 0 6080.07 6193.00 123.64 o 7 0 0 400.98 422.41 45.49 o 8 0 0 3307.04 3447.07 138.09 o 9 0 0 265.05 221.63 48.38 o 10 0 0 142.57 192.02 52.09 o 11 0 0 4647.89 4616.57 202.51 o 12 0 0 2112.55 1977.47 112.53 o 13 0 0 138.88 112.09 66.18 o 14 0 0 84.62 98.60 67.50 o 15 0 0 3.36 13.64 68.00 o 16 0 0 178.01 182.15 79.26 o 17 0 0 1476.86 1577.91 190.09 o 18 0 0 239.59 410.80 150.22 o 19 0 0 21.37 8.67 134.04 o 20 0 0 2.12 44.49 145.02 o 1 1 0 3546.11 3344.94 341.90 o 2 1 0 31.61 39.93 6.74 o 3 1 0 1109.84 1083.61 42.68 o 4 1 0 3549.57 3712.12 129.95 o 5 1 0 239.95 288.28 20.20 o 6 1 0 19.34 20.19 18.36 o 7 1 0 9298.90 10001.34 233.71 o 8 1 0 859.46 802.08 44.20 o 9 1 0 91.87 72.88 31.45 o 10 1 0 1021.32 1030.74 58.73 o 11 1 0 437.50 274.61 106.28 o 12 1 0 33.09 -4.26 22.43 o 13 1 0 253.54 246.74 48.49 o 14 1 0 146.10 87.48 48.87 o 15 1 0 43.90 56.43 48.78 o 16 1 0 270.49 249.18 69.43 o 17 1 0 52.91 -9.26 65.20 o 18 1 0 37.68 37.28 93.53 o 19 1 0 84.42 49.95 102.54 o 20 1 0 2.90 -54.54 99.97 o 0 2 0 45324.67 47128.89 1036.69 o 1 2 0 25.46 24.52 11.89 o 2 2 0 10275.43 9779.88 374.92 o 3 2 0 4118.44 4173.77 48.10 o 4 2 0 32.21 37.59 13.72 o 5 2 0 17098.95 16910.38 383.45 o 6 2 0 7411.53 7149.12 212.59 o 7 2 0 585.64 598.55 31.33 o 8 2 0 2570.20 2574.48 74.37 o 9 2 0 631.67 696.12 46.81 o 10 2 0 115.31 111.02 35.66 o 11 2 0 2117.03 2094.00 104.99 o 12 2 0 1324.89 1435.42 91.17 o 13 2 0 82.15 76.87 44.92 o 14 2 0 155.85 173.14 60.58 o 15 2 0 528.02 535.87 76.00 o 16 2 0 5.49 25.78 59.99 o 17 2 0 477.86 104.04 186.29 o 18 2 0 12.10 -6.86 91.72 o 19 2 0 19.91 78.43 102.76 o 20 2 0 1.02 3.52 86.63 o 1 3 0 6665.26 6639.56 183.90 o 2 3 0 23441.92 23858.87 203.82 o 3 3 0 8130.02 8180.98 123.56 o 4 3 0 8853.84 8529.13 103.53 o 5 3 0 15264.56 15359.69 277.54 o 6 3 0 57.37 75.63 18.69 o 7 3 0 11768.83 11736.49 177.62 o 8 3 0 1773.75 1680.41 50.41 o 9 3 0 23.22 44.24 27.10 o 10 3 0 704.55 705.67 45.32 o 11 3 0 78.53 66.27 33.79 o 12 3 0 1307.23 1389.02 63.14 o 13 3 0 1484.99 1494.54 86.06 o 14 3 0 113.06 141.11 56.52 o 15 3 0 27.72 -21.94 55.67 o 16 3 0 202.38 216.39 66.74 o 17 3 0 112.81 94.92 68.84 o 18 3 0 269.46 216.18 75.63 o 19 3 0 246.20 199.98 92.81 o 20 3 0 75.11 1.87 115.89 o 0 4 0 3808.07 4133.57 115.84 o 1 4 0 3091.65 3162.30 99.38 o 2 4 0 5930.73 6011.75 76.36 o 3 4 0 629.36 439.36 91.21 o 4 4 0 14935.32 15291.80 305.78 o 5 4 0 1567.81 1551.35 44.74 o 6 4 0 109.48 116.63 27.15 o 7 4 0 5813.51 5866.09 97.02 o 8 4 0 1253.36 1227.86 49.84 o 9 4 0 1248.83 1310.79 53.39 o 10 4 0 1092.92 1038.24 52.70 o 11 4 0 373.69 390.74 39.90 o 12 4 0 366.14 398.35 57.04 o 13 4 0 1393.27 1451.73 85.12 o 14 4 0 315.16 264.84 63.98 o 15 4 0 556.26 561.69 74.73 o 16 4 0 17.33 13.95 63.25 o 17 4 0 49.95 71.67 83.72 o 18 4 0 105.68 70.18 88.91 o 19 4 0 152.95 20.34 97.85 o 1 5 0 5132.97 4915.94 109.98 o 2 5 0 3009.47 3166.45 67.63 o 3 5 0 94.76 76.08 26.56 o 4 5 0 1367.99 1048.02 255.51 o 5 5 0 4949.03 4942.52 98.37 o 6 5 0 1471.79 1445.39 51.84 o 7 5 0 6468.28 6650.91 153.47 o 8 5 0 101.85 124.77 32.16 o 9 5 0 330.90 331.11 38.45 o 10 5 0 430.32 477.90 44.16 o 11 5 0 232.94 254.77 51.42 o 12 5 0 808.34 876.82 70.25 o 13 5 0 331.87 402.16 63.71 o 14 5 0 24.04 0.21 56.30 o 15 5 0 62.18 105.46 80.75 o 16 5 0 26.63 21.27 82.37 o 17 5 0 25.41 -25.67 90.34 o 18 5 0 4.74 -70.61 92.37 o 0 6 0 6130.93 6148.11 217.24 o 1 6 0 6439.28 6326.96 177.24 o 2 6 0 3698.35 3608.23 87.13 o 3 6 0 64.64 59.89 31.93 o 4 6 0 2847.85 2762.36 73.45 o 5 6 0 709.27 676.86 42.23 o 6 6 0 553.14 585.98 41.92 o 7 6 0 3386.75 3316.37 95.50 o 8 6 0 940.04 897.24 54.02 o 9 6 0 131.26 171.27 38.52 o 10 6 0 169.91 195.13 40.66 o 11 6 0 204.16 211.81 52.39 o 12 6 0 983.87 1028.02 96.21 o 13 6 0 422.48 455.38 88.33 o 14 6 0 41.92 74.67 79.39 o 15 6 0 256.83 208.24 87.55 o 16 6 0 5.97 -18.47 84.77 o 17 6 0 46.74 17.96 97.78 o 1 7 0 779.56 814.12 79.24 o 2 7 0 1423.32 1525.83 68.20 o 3 7 0 7594.29 7503.09 117.70 o 4 7 0 940.70 882.17 58.89 o 5 7 0 324.69 144.48 89.22 o 6 7 0 7.78 -5.08 38.91 o 7 7 0 34.26 26.73 37.17 o 8 7 0 4535.51 4519.37 160.56 o 9 7 0 2645.05 2723.33 123.09 o 10 7 0 107.70 146.60 66.66 o 11 7 0 150.29 153.62 74.04 o 12 7 0 221.85 182.61 79.68 o 13 7 0 0.14 20.12 75.89 o 14 7 0 621.27 625.71 102.04 o 15 7 0 538.63 485.49 106.35 o 16 7 0 6.36 44.98 95.20 o 0 8 0 152.37 79.16 116.13 o 1 8 0 212.21 218.36 67.46 o 2 8 0 0.18 -36.24 43.00 o 3 8 0 482.37 482.89 54.18 o 4 8 0 43.61 47.18 42.93 o 5 8 0 92.12 141.16 46.20 o 6 8 0 2.48 17.87 58.61 o 7 8 0 12.35 -14.77 57.90 o 8 8 0 472.64 509.19 74.52 o 9 8 0 244.57 239.19 87.60 o 10 8 0 365.97 412.47 98.66 o 11 8 0 535.33 477.53 91.10 o 12 8 0 83.47 106.49 84.88 o 13 8 0 92.19 149.48 89.88 o 14 8 0 37.00 12.57 91.55 o 15 8 0 5.19 -5.55 100.44 o 1 9 0 51.88 38.50 61.27 o 2 9 0 1452.44 1399.78 97.14 o 3 9 0 4950.24 4902.98 121.27 o 4 9 0 1227.68 1118.60 113.41 o 5 9 0 8.68 18.50 82.22 o 6 9 0 88.76 112.74 87.77 o 7 9 0 23.45 74.78 84.57 o 8 9 0 1374.37 1144.67 129.81 o 9 9 0 1293.63 1173.26 134.50 o 10 9 0 34.34 38.82 100.43 o 11 9 0 18.93 -47.35 102.39 o 12 9 0 19.15 88.73 108.75 o 13 9 0 59.35 83.76 116.19 o 0 10 0 1523.72 1355.91 128.54 o 1 10 0 992.87 1255.40 139.51 o 2 10 0 351.83 440.54 116.02 o 3 10 0 23.84 20.74 104.76 o 4 10 0 963.60 1001.09 102.66 o 5 10 0 1097.59 1117.51 107.06 o 6 10 0 454.04 543.39 95.65 o 7 10 0 355.71 474.68 119.94 o 8 10 0 496.14 386.13 116.64 o 9 10 0 0.62 9.22 107.44 o 10 10 0 753.54 820.81 144.93 o 11 10 0 487.27 615.72 139.34 o 1 11 0 81.42 180.11 114.55 o 2 11 0 2.09 67.07 113.78 o 3 11 0 63.45 212.23 121.80 o 4 11 0 51.49 34.24 119.72 o 5 11 0 32.51 30.84 92.00 o 6 11 0 129.33 -48.17 113.20 o 7 11 0 216.04 151.84 117.32 o 8 11 0 0.66 20.94 116.03 o -20 1 1 242.83 302.07 138.38 o -19 1 1 138.70 184.24 107.11 o -18 1 1 25.39 23.33 94.16 o -17 1 1 67.69 75.15 94.18 o -16 1 1 155.86 252.99 68.23 o -15 1 1 12.15 -10.65 55.98 o -14 1 1 3388.70 3094.27 101.16 o -13 1 1 2606.40 2547.52 127.65 o -12 1 1 2.33 11.23 38.07 o -11 1 1 427.07 452.94 44.26 o -10 1 1 2421.08 2197.52 193.49 o -9 1 1 1087.15 610.99 290.55 o -8 1 1 29329.02 31384.05 832.78 o -7 1 1 4695.51 4805.23 222.40 o -6 1 1 183.38 191.20 18.63 o -5 1 1 8179.19 8513.92 167.25 o -4 1 1 7770.23 7952.89 195.66 o -3 1 1 55130.60 59081.63 1147.68 o -2 1 1 3698.10 3985.77 64.25 o -1 1 1 2250.95 2335.74 44.91 o 0 1 1 164.93 176.23 8.16 o 1 1 1 625.26 607.79 20.91 o 2 1 1 5835.43 5907.65 300.85 o 3 1 1 439.62 322.66 66.89 o 4 1 1 10646.92 10936.00 372.74 o 5 1 1 1.06 4.65 17.08 o 6 1 1 977.02 960.33 42.16 o 7 1 1 18979.90 19644.95 514.88 o 8 1 1 219.39 198.94 32.56 o 9 1 1 16622.62 16849.16 502.20 o 10 1 1 3115.26 3325.41 94.99 o 11 1 1 42.05 50.60 39.89 o 12 1 1 1882.26 1951.70 83.64 o 13 1 1 2003.33 2014.77 115.42 o 14 1 1 142.84 42.33 36.90 o 15 1 1 1915.40 1487.69 285.46 o 16 1 1 203.08 174.29 72.10 o 17 1 1 75.04 27.54 69.95 o 18 1 1 387.95 329.79 136.36 o 19 1 1 36.74 20.51 99.28 o 20 1 1 65.28 23.97 104.12 o -20 2 1 7.56 -16.66 103.75 o -19 2 1 0.39 2.82 97.29 o -18 2 1 19.37 67.88 96.01 o -17 2 1 4.93 32.23 70.46 o -16 2 1 353.64 364.07 68.27 o -15 2 1 474.80 225.57 220.42 o -14 2 1 411.53 414.55 67.11 o -13 2 1 4.46 21.53 39.18 o -12 2 1 15.00 -1.39 35.37 o -11 2 1 297.07 322.50 39.70 o -10 2 1 6679.47 6678.65 156.62 o -9 2 1 3016.83 2963.05 66.73 o -8 2 1 315.76 341.31 23.62 o -7 2 1 22.71 3.01 15.90 o -6 2 1 2537.28 2521.04 39.25 o -5 2 1 179.86 215.18 15.67 o -4 2 1 2938.11 2815.87 42.68 o -3 2 1 18357.45 18405.30 295.64 o -2 2 1 190.86 150.28 31.07 o -1 2 1 6007.72 6104.62 82.12 o 0 2 1 10359.43 10642.70 156.25 o 1 2 1 8118.56 8157.96 106.58 o 2 2 1 6340.54 6400.53 100.21 o 3 2 1 10221.71 9116.16 1152.58 o 4 2 1 2781.57 3013.89 80.01 o 5 2 1 2070.48 2044.60 53.20 o 6 2 1 53.15 54.06 20.70 o 7 2 1 1799.52 1745.25 77.50 o 8 2 1 6726.10 6420.60 256.33 o 9 2 1 1704.65 1654.91 63.29 o 10 2 1 389.68 393.40 43.64 o 11 2 1 221.55 202.86 43.68 o 12 2 1 668.64 679.16 57.23 o 13 2 1 1904.44 1896.23 84.71 o 14 2 1 878.78 899.75 66.86 o 15 2 1 148.23 182.53 68.01 o 16 2 1 131.07 90.96 66.41 o 17 2 1 64.02 103.53 76.70 o 18 2 1 65.81 -41.44 54.27 o 19 2 1 32.13 70.35 85.32 o 20 2 1 168.75 239.98 99.25 o -20 3 1 2.30 -48.64 89.83 o -19 3 1 10.06 74.92 89.32 o -18 3 1 152.28 105.03 71.48 o -17 3 1 278.03 274.34 71.19 o -16 3 1 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18 3 1 6.89 28.03 68.74 o 19 3 1 0.17 -46.48 110.57 o -19 4 1 8.02 -42.95 84.51 o -18 4 1 7.95 8.46 68.41 o -17 4 1 52.03 50.31 68.45 o -16 4 1 987.53 949.76 86.65 o -15 4 1 2756.31 2581.05 114.71 o -14 4 1 5.96 29.37 54.01 o -13 4 1 1123.85 1227.61 80.16 o -12 4 1 511.24 537.56 61.50 o -11 4 1 486.68 454.84 39.69 o -10 4 1 3686.08 3760.05 85.23 o -9 4 1 4801.62 4806.90 107.79 o -8 4 1 0.86 8.38 21.46 o -7 4 1 1358.80 1362.56 48.29 o -6 4 1 325.46 365.10 29.63 o -5 4 1 258.22 311.27 28.65 o -4 4 1 1596.94 1513.67 43.03 o -3 4 1 10984.96 10890.83 155.68 o -2 4 1 742.85 656.56 162.47 o -1 4 1 31.39 11.81 9.25 o 0 4 1 3134.10 2155.41 922.43 o 1 4 1 478.51 530.72 38.93 o 2 4 1 16251.74 17001.79 240.71 o 3 4 1 3144.99 3084.26 76.36 o 4 4 1 4336.13 3875.95 749.36 o 5 4 1 3215.03 3245.29 57.79 o 6 4 1 198.74 209.59 27.02 o 7 4 1 1506.66 1579.25 51.14 o 8 4 1 4197.79 4126.61 96.45 o 9 4 1 204.79 214.17 34.51 o 10 4 1 760.86 757.28 47.53 o 11 4 1 216.23 215.68 39.83 o 12 4 1 148.10 164.84 41.43 o 13 4 1 456.64 529.21 64.79 o 14 4 1 2775.96 2711.22 111.93 o 15 4 1 342.76 292.54 66.76 o 16 4 1 51.32 45.54 77.34 o 17 4 1 24.31 -32.47 82.38 o 18 4 1 4.81 -37.73 87.15 o 19 4 1 32.91 -19.35 94.41 o -18 5 1 40.24 71.14 94.47 o -17 5 1 277.63 330.30 98.00 o -16 5 1 18.78 24.25 82.48 o -15 5 1 129.55 62.63 63.63 o -14 5 1 174.55 223.04 62.50 o -13 5 1 659.57 739.77 72.00 o -12 5 1 3937.38 3935.45 113.42 o -11 5 1 2447.22 2432.71 93.25 o -10 5 1 396.91 386.18 39.11 o -9 5 1 2173.20 2219.93 65.31 o -8 5 1 936.49 892.68 47.51 o -7 5 1 3597.07 3738.13 87.28 o -6 5 1 8620.56 8660.49 157.75 o -5 5 1 1391.20 1325.47 48.39 o -4 5 1 4429.01 4693.83 83.66 o -3 5 1 3986.38 4264.24 68.20 o -2 5 1 1596.20 1565.97 51.28 o -1 5 1 7965.98 7509.50 352.54 o 0 5 1 4977.45 4763.75 127.87 o 1 5 1 2035.06 2175.61 74.65 o 2 5 1 485.45 489.86 35.86 o 3 5 1 413.45 527.76 35.65 o 4 5 1 4404.34 4185.42 98.90 o 5 5 1 11055.11 9978.88 488.21 o 6 5 1 2833.26 2789.98 63.73 o 7 5 1 37.96 30.87 28.84 o 8 5 1 2.82 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