#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018182.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_2018182_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.296 _cell_angle_beta 80.595 _cell_angle_gamma 69.323 _cell_length_a 6.7221 _cell_length_b 7.7353 _cell_length_c 12.1546 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file gd3390IVsup4.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7a_jm15_a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.69 _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, -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 0 624.42 583.03 27.81 o 2 0 0 7380.63 7115.80 179.94 o 3 0 0 3049.91 2893.99 286.74 o 4 0 0 515.37 508.29 35.37 o 5 0 0 765.49 765.82 53.99 o 6 0 0 674.37 616.60 44.85 o 7 0 0 380.98 369.30 66.23 o 8 0 0 23.18 15.06 16.67 o -7 1 0 782.03 655.99 152.52 o -6 1 0 76.60 50.71 23.76 o -5 1 0 1498.58 1345.96 194.04 o -4 1 0 695.87 619.29 56.95 o -3 1 0 6.29 6.52 4.01 o -2 1 0 8248.79 7243.11 885.08 o -1 1 0 6685.79 6513.15 344.56 o 0 1 0 304.66 305.90 9.97 o 1 1 0 353.59 378.65 3.53 o 2 1 0 9887.88 9988.82 121.11 o 3 1 0 1778.22 1834.08 31.69 o 4 1 0 3546.74 3387.05 75.20 o 5 1 0 159.82 141.57 14.71 o 6 1 0 277.85 246.56 16.59 o 7 1 0 140.76 144.60 27.73 o 8 1 0 88.21 85.28 18.42 o -7 2 0 508.93 483.66 127.72 o -6 2 0 66.71 66.71 16.01 o -5 2 0 45.77 39.92 9.72 o -4 2 0 0.62 6.59 6.44 o -3 2 0 2048.94 1657.27 230.26 o -2 2 0 11.46 16.48 3.63 o -1 2 0 4883.23 4685.64 222.75 o 0 2 0 3751.72 3985.52 81.22 o 1 2 0 1772.02 1790.79 63.31 o 2 2 0 11735.59 12080.42 121.14 o 3 2 0 1124.21 1127.38 12.59 o 4 2 0 262.22 283.13 9.89 o 5 2 0 223.64 220.13 11.39 o 6 2 0 2233.02 2208.40 25.91 o 7 2 0 57.92 65.12 14.56 o 8 2 0 1072.36 1254.25 49.71 o -6 3 0 154.07 157.68 31.94 o -5 3 0 1371.96 1234.75 244.87 o -4 3 0 156.98 129.97 30.11 o -3 3 0 2442.20 2197.93 214.15 o -2 3 0 18.15 17.02 6.29 o -1 3 0 1504.04 1377.74 98.57 o 0 3 0 603.22 693.38 22.26 o 1 3 0 13123.02 12017.41 1258.91 o 2 3 0 838.11 876.54 18.54 o 3 3 0 1453.17 1453.11 14.28 o 4 3 0 6358.85 6599.66 111.69 o 5 3 0 184.61 180.89 11.28 o 6 3 0 1815.36 1905.41 47.56 o 7 3 0 254.87 179.70 68.98 o 8 3 0 81.89 73.84 24.80 o -6 4 0 354.79 446.19 57.85 o -5 4 0 153.10 209.83 39.24 o -4 4 0 560.57 455.11 87.45 o -3 4 0 645.39 532.54 67.33 o -2 4 0 135.57 134.82 16.63 o -1 4 0 3103.77 2844.25 161.79 o 0 4 0 17.08 14.99 6.24 o 1 4 0 103.13 139.55 7.78 o 2 4 0 10.59 13.53 6.74 o 3 4 0 4477.73 4646.30 72.87 o 4 4 0 79.01 83.21 7.00 o 5 4 0 4540.63 4611.68 86.33 o 6 4 0 1010.45 1028.67 28.66 o 7 4 0 309.73 333.26 16.83 o 8 4 0 859.52 908.54 78.37 o -5 5 0 38.72 54.94 20.62 o -4 5 0 160.68 166.73 41.28 o -3 5 0 999.48 1031.37 36.41 o -2 5 0 452.72 425.05 32.49 o -1 5 0 10.41 16.09 7.61 o 0 5 0 1966.95 2140.02 107.35 o 1 5 0 1008.86 948.24 16.12 o 2 5 0 65.44 67.73 7.76 o 3 5 0 4830.25 4543.13 273.38 o 4 5 0 337.88 337.15 16.02 o 5 5 0 126.75 141.54 10.63 o 6 5 0 514.03 516.55 23.02 o 7 5 0 968.54 1026.07 34.36 o 8 5 0 43.36 37.19 12.48 o -4 6 0 2011.26 2265.72 65.52 o -3 6 0 212.26 110.71 105.35 o -2 6 0 2445.56 2451.15 156.36 o -1 6 0 425.76 388.13 28.45 o 0 6 0 1.78 -7.26 10.85 o 1 6 0 732.93 786.53 18.72 o 2 6 0 812.45 746.01 60.95 o 3 6 0 5.58 -4.71 9.05 o 4 6 0 570.31 518.74 38.83 o 5 6 0 2685.50 2651.00 89.72 o 6 6 0 1.23 -1.02 8.49 o 7 6 0 558.48 596.69 24.86 o 8 6 0 67.20 66.05 16.45 o -3 7 0 12.13 19.44 36.23 o -2 7 0 227.43 261.29 23.41 o -1 7 0 5.17 15.99 18.26 o 0 7 0 1152.31 1152.62 32.60 o 1 7 0 16.00 5.69 12.12 o 2 7 0 1569.59 1584.29 25.11 o 3 7 0 636.32 638.16 23.00 o 4 7 0 72.55 67.66 21.77 o 5 7 0 300.94 296.88 20.34 o 6 7 0 271.28 302.65 22.04 o 7 7 0 375.31 368.18 24.14 o 8 7 0 28.97 46.01 16.69 o -2 8 0 689.58 721.67 57.59 o -1 8 0 6.30 13.38 21.82 o 0 8 0 425.65 461.92 32.30 o 1 8 0 39.14 72.43 20.94 o 2 8 0 635.42 627.35 23.73 o 3 8 0 49.29 55.66 16.12 o 4 8 0 1941.30 1847.18 108.48 o 5 8 0 401.75 339.03 47.39 o 6 8 0 139.89 154.15 40.38 o 7 8 0 271.16 264.59 22.74 o -1 9 0 758.39 816.06 63.55 o 0 9 0 874.83 879.57 39.71 o 1 9 0 166.28 169.44 26.33 o 2 9 0 1167.37 1125.98 40.13 o 3 9 0 11.72 32.49 33.09 o 4 9 0 57.41 74.79 19.43 o 5 9 0 95.29 87.17 19.65 o 6 9 0 306.31 314.01 51.74 o 2 10 0 87.83 99.56 42.88 o 3 10 0 443.50 462.38 53.10 o 4 10 0 787.98 822.27 54.50 o -4 -10 1 27.88 50.32 35.28 o -3 -10 1 2.20 29.64 34.21 o -2 -10 1 100.25 141.59 29.12 o -6 -9 1 491.82 430.48 62.57 o -5 -9 1 142.72 170.17 26.31 o -4 -9 1 184.27 186.69 34.73 o -3 -9 1 813.79 794.23 36.43 o -2 -9 1 102.73 124.26 25.37 o -1 -9 1 242.86 236.82 26.73 o 0 -9 1 135.00 191.16 31.86 o 1 -9 1 405.46 453.17 51.60 o -7 -8 1 180.86 211.87 30.57 o -6 -8 1 121.71 143.21 31.95 o -5 -8 1 421.89 414.44 23.39 o -4 -8 1 288.37 255.09 41.89 o -3 -8 1 40.04 33.55 13.37 o -2 -8 1 960.09 961.72 33.93 o -1 -8 1 1775.70 1767.26 39.11 o 0 -8 1 372.12 400.02 28.22 o 1 -8 1 703.05 707.81 34.16 o 2 -8 1 235.06 277.69 44.63 o -7 -7 1 210.72 206.18 27.58 o -6 -7 1 1892.18 1951.56 76.01 o -5 -7 1 188.51 179.30 48.32 o -4 -7 1 2208.88 2145.69 135.37 o -3 -7 1 807.14 826.75 44.48 o -2 -7 1 42.93 57.98 11.34 o -1 -7 1 408.64 403.10 26.42 o 0 -7 1 453.81 537.42 27.83 o 1 -7 1 0.95 -8.17 16.86 o 2 -7 1 24.59 36.29 32.49 o 3 -7 1 337.48 419.86 44.03 o -8 -6 1 264.04 315.77 24.52 o -7 -6 1 6.76 19.98 13.37 o -6 -6 1 181.60 205.37 28.46 o -5 -6 1 65.41 78.30 10.96 o -4 -6 1 803.07 778.07 56.33 o -3 -6 1 7.04 10.76 8.03 o -2 -6 1 4536.26 4031.66 388.82 o -1 -6 1 242.87 258.82 13.10 o 0 -6 1 2426.16 2334.17 27.97 o 1 -6 1 1608.44 1541.83 92.88 o 2 -6 1 23.13 49.72 11.10 o 3 -6 1 608.04 529.71 67.76 o 4 -6 1 6.81 69.12 20.18 o -8 -5 1 0.71 3.00 11.85 o -7 -5 1 616.46 663.21 20.36 o -6 -5 1 493.57 517.12 16.42 o -5 -5 1 58.09 57.57 8.16 o -4 -5 1 2127.14 2174.34 40.67 o -3 -5 1 8.78 6.14 6.93 o -2 -5 1 443.16 363.64 32.07 o -1 -5 1 199.26 190.20 13.77 o 0 -5 1 1759.84 1782.24 112.09 o 1 -5 1 71.68 68.98 9.50 o 2 -5 1 2707.01 2180.82 411.41 o 3 -5 1 218.14 214.67 18.73 o 4 -5 1 263.89 300.22 49.25 o 5 -5 1 308.48 335.15 43.68 o -8 -4 1 8.20 11.76 12.57 o -7 -4 1 119.81 112.67 14.46 o -6 -4 1 41.72 56.09 9.46 o -5 -4 1 503.15 500.16 14.34 o -4 -4 1 54.91 63.46 6.92 o -3 -4 1 2419.45 2353.21 117.12 o -2 -4 1 3626.45 3301.59 416.15 o -1 -4 1 282.24 285.52 33.24 o 0 -4 1 4107.30 4001.71 207.81 o 1 -4 1 1893.13 1844.60 100.67 o 2 -4 1 556.73 418.01 66.57 o 3 -4 1 0.32 4.34 5.74 o 4 -4 1 1726.13 1733.05 94.37 o 5 -4 1 30.52 37.81 18.00 o 6 -4 1 614.30 613.55 62.35 o -8 -3 1 145.33 146.00 30.22 o -7 -3 1 668.07 712.02 21.17 o -6 -3 1 52.28 53.98 11.23 o -5 -3 1 1472.36 1488.08 23.96 o -4 -3 1 285.54 285.69 10.68 o -3 -3 1 310.35 318.57 9.14 o -2 -3 1 62.96 81.62 5.98 o -1 -3 1 8827.89 7366.48 1326.01 o 0 -3 1 302.95 294.79 7.32 o 1 -3 1 1386.97 1024.04 391.92 o 2 -3 1 7700.72 6110.87 939.64 o 3 -3 1 5.05 7.89 5.56 o 4 -3 1 3173.24 2477.28 527.39 o 5 -3 1 37.05 37.66 10.28 o 6 -3 1 46.48 54.89 19.28 o -8 -2 1 71.17 72.51 18.36 o -7 -2 1 245.72 227.14 36.43 o -6 -2 1 570.34 586.54 17.62 o -5 -2 1 434.51 422.30 13.59 o -4 -2 1 2606.18 2645.02 37.35 o -3 -2 1 5424.27 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8811.00 9173.42 72.83 o 3 2 1 535.15 532.05 9.50 o 4 2 1 2125.28 2097.12 27.20 o 5 2 1 1603.33 1604.69 23.73 o 6 2 1 1.15 3.20 7.69 o 7 2 1 1181.20 1156.77 77.46 o 8 2 1 2.45 5.83 15.20 o -6 3 1 97.24 61.48 37.26 o -5 3 1 1470.44 1231.53 257.23 o -4 3 1 95.91 93.86 10.91 o -3 3 1 2511.41 2375.94 176.68 o -2 3 1 2392.53 2316.80 148.49 o -1 3 1 73.70 43.00 19.46 o 0 3 1 22107.52 22847.20 482.60 o 1 3 1 1603.68 1661.08 81.03 o 2 3 1 7059.60 7076.03 347.59 o 3 3 1 6.51 5.62 4.11 o 4 3 1 319.67 322.38 10.34 o 5 3 1 93.02 101.11 12.43 o 6 3 1 1693.90 1647.21 49.07 o 7 3 1 684.90 686.73 26.94 o 8 3 1 111.27 127.71 40.62 o -6 4 1 42.89 35.36 30.13 o -5 4 1 1068.49 1076.84 133.28 o -4 4 1 33.97 23.02 10.30 o -3 4 1 2.14 -0.15 7.31 o -2 4 1 1215.99 1202.61 46.45 o -1 4 1 2926.55 2771.93 178.86 o 0 4 1 0.16 2.99 6.70 o 1 4 1 5258.72 5345.73 28.28 o 2 4 1 3724.96 3560.37 316.28 o 3 4 1 10.70 11.10 6.37 o 4 4 1 3438.56 3555.49 55.81 o 5 4 1 211.24 225.02 12.24 o 6 4 1 24.32 28.02 8.50 o 7 4 1 6.34 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36.33 o 4 7 1 18.93 14.19 12.74 o 5 7 1 2575.57 2595.28 128.09 o 6 7 1 578.62 581.01 24.75 o 7 7 1 354.38 388.17 29.26 o 8 7 1 335.10 376.37 30.91 o -2 8 1 407.11 455.98 48.92 o -1 8 1 0.65 21.79 23.13 o 0 8 1 1403.33 1446.86 39.29 o 1 8 1 991.38 981.45 51.89 o 2 8 1 2.30 -10.97 14.89 o 3 8 1 1180.79 1114.83 30.79 o 4 8 1 9.31 7.97 15.25 o 5 8 1 0.13 1.34 15.07 o 6 8 1 18.33 29.65 16.59 o 7 8 1 664.30 678.09 30.32 o -1 9 1 13.22 26.09 43.26 o 0 9 1 13.05 10.34 26.01 o 1 9 1 50.01 47.08 30.80 o 2 9 1 1103.12 1095.42 40.71 o 3 9 1 71.82 95.95 35.71 o 4 9 1 548.89 542.56 31.02 o 5 9 1 976.08 924.71 43.45 o 6 9 1 2.22 -8.99 18.21 o 2 10 1 81.57 99.29 40.55 o 3 10 1 49.75 93.71 40.94 o 4 10 1 232.81 252.42 44.79 o -3 -10 2 68.54 56.11 26.64 o -2 -10 2 1144.86 1128.57 65.85 o -6 -9 2 56.33 61.65 18.72 o -5 -9 2 3.65 7.79 16.24 o -4 -9 2 226.75 270.36 35.55 o -3 -9 2 435.14 456.88 33.64 o -2 -9 2 71.53 73.03 23.26 o -1 -9 2 147.55 134.90 24.86 o 0 -9 2 965.34 976.51 38.88 o 1 -9 2 24.24 37.90 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