#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018184.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_2018184_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 110.320 _cell_angle_gamma 90.000 _cell_length_a 7.8071 _cell_length_b 22.7602 _cell_length_c 6.7673 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file gd3390VIsup6.hkl _cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6ajmpw5_a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.14 _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 2628.90 2793.37 124.69 o 2 0 0 19639.12 18727.09 517.96 o 3 0 0 7955.09 7899.29 319.42 o 4 0 0 1674.38 1800.94 61.03 o 5 0 0 452.63 482.53 23.92 o 6 0 0 484.70 508.46 20.70 o 7 0 0 2710.03 2587.20 88.90 o 8 0 0 310.57 354.90 29.11 o 9 0 0 6162.91 5744.42 90.82 o 1 1 0 1787.57 1828.23 48.83 o 2 1 0 1060.72 1098.81 18.54 o 3 1 0 16865.69 16297.54 439.59 o 4 1 0 1826.82 1869.39 45.04 o 5 1 0 5276.73 5310.45 107.29 o 6 1 0 1734.42 1694.44 35.18 o 7 1 0 24.41 62.12 10.06 o 8 1 0 925.00 961.00 22.89 o 9 1 0 49.77 152.90 26.06 o 1 2 0 1410.62 1494.48 42.80 o 2 2 0 1698.79 1801.18 37.89 o 3 2 0 21143.73 20217.30 570.68 o 4 2 0 698.70 692.05 52.00 o 5 2 0 16.47 33.80 6.60 o 6 2 0 4005.53 3870.63 80.37 o 7 2 0 1188.95 1220.99 38.94 o 8 2 0 182.36 217.09 14.04 o 9 2 0 895.34 886.98 38.48 o 1 3 0 128.36 137.82 5.77 o 2 3 0 10324.11 10390.58 287.62 o 3 3 0 5131.31 5129.48 109.09 o 4 3 0 4774.63 4697.69 117.44 o 5 3 0 1054.93 1024.03 29.99 o 6 3 0 1524.17 1444.08 118.26 o 7 3 0 720.54 752.25 19.07 o 8 3 0 757.31 776.33 30.56 o 9 3 0 17.32 55.70 33.74 o 0 4 0 14746.75 15322.11 899.25 o 1 4 0 8658.72 8521.97 216.23 o 2 4 0 4871.87 4905.54 164.57 o 3 4 0 5797.98 5414.20 135.45 o 4 4 0 10410.71 10216.55 271.05 o 5 4 0 8626.79 8703.28 245.90 o 6 4 0 5502.27 5362.24 133.85 o 7 4 0 506.22 457.96 45.45 o 8 4 0 470.68 547.21 28.48 o 9 4 0 188.67 237.78 21.31 o 1 5 0 25538.55 24785.79 772.40 o 2 5 0 1157.49 1134.60 44.13 o 3 5 0 3394.89 3395.64 89.29 o 4 5 0 3096.53 3231.81 101.24 o 5 5 0 193.80 239.15 12.12 o 6 5 0 1936.07 1979.96 57.53 o 7 5 0 328.99 348.61 15.51 o 8 5 0 2607.87 2612.07 53.47 o 9 5 0 166.75 179.25 18.05 o 0 6 0 120.55 147.67 6.03 o 1 6 0 214.37 257.23 11.00 o 2 6 0 38.78 57.93 8.73 o 3 6 0 2195.70 2344.49 71.71 o 4 6 0 2936.62 3000.68 82.22 o 5 6 0 176.67 208.90 9.60 o 6 6 0 2276.80 2270.56 71.47 o 7 6 0 69.41 82.62 11.23 o 8 6 0 62.79 168.03 16.38 o 9 6 0 104.80 134.98 31.72 o 1 7 0 32050.87 29963.48 827.79 o 2 7 0 1359.33 1475.32 41.33 o 3 7 0 1871.77 1912.47 60.92 o 4 7 0 461.40 465.57 24.48 o 5 7 0 927.35 914.54 30.27 o 6 7 0 1475.66 1438.23 46.72 o 7 7 0 380.53 435.14 17.16 o 8 7 0 5378.81 5140.30 99.93 o 9 7 0 79.93 128.46 18.73 o 0 8 0 18049.73 18538.32 1087.46 o 1 8 0 2975.84 2931.11 119.18 o 2 8 0 8089.73 7703.23 245.72 o 3 8 0 84.14 128.99 7.18 o 4 8 0 2069.36 2070.12 70.20 o 5 8 0 2775.18 2779.96 61.09 o 6 8 0 28.08 30.67 10.29 o 7 8 0 1735.39 1713.81 55.97 o 8 8 0 0.47 49.29 13.89 o 9 8 0 1620.87 1583.02 33.99 o 1 9 0 148.10 115.46 15.59 o 2 9 0 11438.57 11618.57 366.04 o 3 9 0 1564.59 1514.10 66.64 o 4 9 0 1961.01 2025.69 79.95 o 5 9 0 7683.64 7435.76 202.82 o 6 9 0 26.29 25.17 10.88 o 7 9 0 1029.72 1022.41 30.13 o 8 9 0 112.42 137.92 15.03 o 9 9 0 0.34 37.79 19.19 o 0 10 0 60.89 99.73 12.24 o 1 10 0 765.78 758.18 94.16 o 2 10 0 4367.27 4625.95 159.43 o 3 10 0 344.99 390.85 28.97 o 4 10 0 729.09 799.38 37.38 o 5 10 0 89.59 143.65 9.96 o 6 10 0 680.49 717.36 26.94 o 7 10 0 360.33 375.31 18.62 o 8 10 0 63.47 67.74 14.87 o 9 10 0 11.94 25.82 17.61 o 1 11 0 1877.24 1957.63 69.17 o 2 11 0 12391.47 12364.11 387.22 o 3 11 0 5584.75 5757.22 267.81 o 4 11 0 4577.07 4381.47 186.04 o 5 11 0 5735.81 5522.57 212.52 o 6 11 0 133.97 159.78 11.95 o 7 11 0 2236.20 2116.30 85.54 o 8 11 0 18.88 44.37 18.14 o 9 11 0 8.10 29.10 18.00 o 0 12 0 13368.85 13446.68 730.17 o 1 12 0 980.81 962.75 113.39 o 2 12 0 2598.38 2510.55 78.08 o 3 12 0 1119.87 1291.81 43.22 o 4 12 0 1734.44 1726.90 81.19 o 5 12 0 2512.38 2440.26 90.83 o 6 12 0 4.62 1.19 10.57 o 7 12 0 1000.76 992.27 60.81 o 8 12 0 347.32 357.81 18.79 o 1 13 0 11414.47 9897.31 796.88 o 2 13 0 1715.93 1723.06 54.31 o 3 13 0 783.52 748.33 23.78 o 4 13 0 3627.09 3556.58 156.71 o 5 13 0 315.09 366.55 16.57 o 6 13 0 20.33 29.28 12.76 o 7 13 0 635.61 622.09 38.85 o 8 13 0 766.80 751.60 40.14 o 0 14 0 2661.46 2508.44 161.90 o 1 14 0 238.06 279.21 46.39 o 2 14 0 1399.19 1406.32 43.32 o 3 14 0 284.92 318.77 21.25 o 4 14 0 150.41 164.45 10.07 o 5 14 0 487.49 477.66 16.84 o 6 14 0 248.55 256.44 16.57 o 7 14 0 1941.06 1787.30 82.26 o 8 14 0 4.35 29.67 18.52 o 1 15 0 12750.34 12279.80 581.58 o 2 15 0 240.15 256.70 12.70 o 3 15 0 3148.68 3097.89 104.52 o 4 15 0 134.04 144.46 10.33 o 5 15 0 134.12 125.22 11.17 o 6 15 0 688.15 657.77 31.48 o 7 15 0 167.38 191.35 19.34 o 8 15 0 1917.46 1912.06 68.01 o 0 16 0 579.87 615.79 52.05 o 1 16 0 298.36 411.98 41.12 o 2 16 0 104.36 121.07 6.97 o 3 16 0 2170.84 2030.61 59.86 o 4 16 0 1433.70 1429.63 63.28 o 5 16 0 1081.35 1033.06 47.47 o 6 16 0 2091.98 2036.83 102.73 o 7 16 0 13.64 19.69 17.88 o 8 16 0 33.68 32.80 19.71 o 1 17 0 797.68 883.60 33.27 o 2 17 0 1391.44 1399.88 49.08 o 3 17 0 28.61 53.11 9.87 o 4 17 0 350.32 333.35 15.06 o 5 17 0 7.16 26.86 15.48 o 6 17 0 20.98 50.15 17.14 o 7 17 0 75.37 74.67 19.16 o 0 18 0 91.28 118.77 25.78 o 1 18 0 1042.41 1080.65 38.49 o 2 18 0 339.24 388.88 20.36 o 3 18 0 8304.40 7604.47 229.36 o 4 18 0 1216.54 1210.26 29.96 o 5 18 0 661.16 690.86 24.45 o 6 18 0 1870.38 1804.00 66.94 o 7 18 0 1.98 -9.40 18.75 o 1 19 0 1699.15 1670.26 62.86 o 2 19 0 14.18 41.81 7.82 o 3 19 0 3241.08 3180.46 86.10 o 4 19 0 907.66 968.47 21.53 o 5 19 0 1590.03 1624.69 67.35 o 6 19 0 1478.93 1452.45 59.26 o 7 19 0 93.20 136.03 23.71 o 0 20 0 13778.09 13407.72 809.10 o 1 20 0 709.58 771.25 32.82 o 2 20 0 2764.55 2823.49 73.74 o 3 20 0 773.59 786.12 27.12 o 4 20 0 416.92 395.46 19.42 o 5 20 0 311.78 340.61 20.15 o 6 20 0 96.90 125.78 19.78 o 7 20 0 647.26 648.62 29.52 o 1 21 0 864.55 871.48 43.09 o 2 21 0 36.13 126.15 28.73 o 3 21 0 103.94 122.15 11.91 o 4 21 0 51.28 60.44 13.13 o 5 21 0 2.98 -1.84 16.87 o 6 21 0 266.81 237.19 20.94 o 0 22 0 2567.39 2618.62 42.24 o 1 22 0 843.62 922.72 31.37 o 2 22 0 4767.37 4555.13 126.12 o 3 22 0 83.92 125.71 13.40 o 4 22 0 50.22 54.66 16.63 o 5 22 0 1.18 5.44 17.48 o 6 22 0 137.88 152.19 20.83 o 1 23 0 587.08 625.32 36.94 o 2 23 0 854.19 872.13 36.51 o 3 23 0 1936.75 1899.32 36.99 o 4 23 0 528.59 542.36 23.81 o 5 23 0 848.28 799.31 47.38 o 6 23 0 170.42 194.33 21.63 o 0 24 0 222.50 255.23 32.33 o 1 24 0 315.40 369.40 20.80 o 2 24 0 126.24 134.25 13.58 o 3 24 0 210.61 239.65 13.40 o 4 24 0 1210.43 1172.66 68.44 o 5 24 0 656.44 665.27 34.92 o 1 25 0 168.25 228.11 18.47 o 2 25 0 438.11 337.76 59.03 o 3 25 0 14.90 22.66 14.63 o 4 25 0 574.80 584.81 27.36 o 5 25 0 939.84 832.13 28.47 o 0 26 0 212.19 225.65 32.33 o 1 26 0 165.75 273.48 19.71 o 2 26 0 99.42 111.77 14.67 o 3 26 0 844.94 819.49 59.90 o 4 26 0 341.61 358.41 26.11 o 1 27 0 1515.56 1523.92 34.25 o 2 27 0 232.68 242.72 28.19 o 3 27 0 143.33 155.83 25.00 o 4 27 0 0.53 6.07 22.65 o 0 28 0 621.25 679.77 47.67 o 1 28 0 73.25 154.73 20.05 o 2 28 0 292.80 351.99 28.03 o 3 28 0 11.90 12.26 23.15 o 1 29 0 718.39 775.23 29.59 o 2 29 0 248.76 343.75 29.64 o 0 30 0 562.90 531.54 35.38 o -10 1 1 127.90 212.48 29.50 o -9 1 1 0.70 14.39 15.57 o -8 1 1 3526.01 3453.39 79.10 o -7 1 1 787.37 866.63 24.18 o -6 1 1 10021.81 9812.97 205.35 o -5 1 1 7899.88 7920.49 211.44 o -4 1 1 731.86 779.52 38.96 o -3 1 1 5397.71 5396.07 213.16 o -2 1 1 3904.70 3915.09 123.01 o -1 1 1 179.72 273.39 9.93 o 0 1 1 1499.92 1516.41 31.95 o 1 1 1 23986.71 20474.95 1492.42 o 2 1 1 5612.95 5723.88 147.87 o 3 1 1 13261.37 13095.14 293.85 o 4 1 1 14280.49 14107.31 258.31 o 5 1 1 1178.89 1134.17 94.31 o 6 1 1 2732.58 2722.62 64.38 o 7 1 1 559.90 534.59 19.21 o 8 1 1 8.60 40.42 25.95 o 9 1 1 211.90 269.14 27.26 o -9 2 1 247.06 281.99 18.35 o -8 2 1 2365.77 2417.44 43.74 o 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3335.22 115.19 o 8 3 1 196.27 254.55 41.72 o 9 3 1 764.78 753.58 63.08 o -9 4 1 9.25 60.88 16.13 o -8 4 1 965.60 988.09 22.95 o -7 4 1 174.33 162.43 11.04 o -6 4 1 152.46 177.01 10.38 o -5 4 1 3.77 9.01 6.23 o -4 4 1 2054.62 2124.58 74.28 o -3 4 1 2278.17 2331.48 89.26 o -2 4 1 1505.87 1548.59 54.25 o -1 4 1 1983.75 1840.56 99.71 o 0 4 1 9363.49 9642.23 564.53 o 1 4 1 8421.98 7875.29 351.10 o 2 4 1 343.43 394.26 14.11 o 3 4 1 575.54 581.59 18.47 o 4 4 1 334.05 379.04 19.66 o 5 4 1 253.91 341.74 13.69 o 6 4 1 1984.45 1920.09 33.56 o 7 4 1 7.73 55.37 14.02 o 8 4 1 514.70 396.40 132.08 o 9 4 1 395.11 546.92 51.34 o -9 5 1 1364.97 1413.26 27.46 o -8 5 1 24.58 40.32 10.75 o -7 5 1 280.58 356.73 16.00 o -6 5 1 65.90 70.53 10.83 o -5 5 1 146.66 168.60 12.58 o -4 5 1 6719.66 6788.71 284.94 o -3 5 1 1724.33 1743.31 54.27 o -2 5 1 39584.47 36153.50 1088.63 o -1 5 1 5337.04 4961.96 221.60 o 0 5 1 33881.80 31003.21 2037.07 o 1 5 1 342.37 300.21 12.55 o 2 5 1 861.02 849.41 24.52 o 3 5 1 426.82 552.73 23.45 o 4 5 1 446.15 515.52 17.10 o 5 5 1 5813.82 5686.50 102.41 o 6 5 1 69.45 87.10 13.51 o 7 5 1 3842.08 3900.56 150.67 o 8 5 1 184.92 211.94 23.43 o 9 5 1 1695.28 1801.05 61.39 o -9 6 1 704.40 645.98 73.80 o -8 6 1 413.27 439.70 18.03 o -7 6 1 4660.61 4632.66 116.29 o -6 6 1 2277.31 2208.79 80.25 o -5 6 1 11620.53 11052.17 471.23 o -4 6 1 7153.48 6970.09 282.42 o -3 6 1 670.43 722.13 22.44 o -2 6 1 9780.88 9839.94 320.37 o -1 6 1 63.39 104.92 4.61 o 0 6 1 11039.66 10676.52 828.22 o 1 6 1 9456.86 9213.87 318.09 o 2 6 1 27188.34 26103.15 655.29 o 3 6 1 16075.58 15610.59 500.29 o 4 6 1 5802.06 5619.68 144.90 o 5 6 1 6137.28 6022.00 168.07 o 6 6 1 5.46 17.44 13.42 o 7 6 1 796.45 792.98 33.33 o 8 6 1 274.93 304.53 18.24 o 9 6 1 81.60 128.18 22.42 o -9 7 1 15.32 48.05 14.65 o -8 7 1 1536.63 1586.43 43.24 o -7 7 1 192.80 245.91 12.76 o -6 7 1 927.41 977.68 38.38 o -5 7 1 6922.39 6710.89 343.12 o -4 7 1 2751.21 2851.39 115.93 o -3 7 1 144.12 123.82 6.51 o -2 7 1 2050.47 2278.52 62.30 o -1 7 1 785.70 847.70 38.42 o 0 7 1 35.29 75.14 7.28 o 1 7 1 510.11 479.18 14.18 o 2 7 1 437.14 432.72 16.97 o 3 7 1 3024.11 3008.11 67.81 o 4 7 1 7094.62 6953.75 209.56 o 5 7 1 1311.89 1321.03 50.48 o 6 7 1 2579.38 2449.69 104.38 o 7 7 1 33.07 36.54 14.99 o 8 7 1 5.27 25.24 15.83 o -9 8 1 508.65 529.79 22.19 o -8 8 1 5.10 44.40 12.68 o -7 8 1 2653.17 2619.33 112.12 o -6 8 1 6984.89 6609.69 293.07 o -5 8 1 4592.58 4667.96 239.92 o -4 8 1 6405.18 6506.18 235.70 o -3 8 1 1269.84 1329.94 42.70 o -2 8 1 4909.21 5090.98 164.78 o -1 8 1 6691.66 6759.87 190.00 o 0 8 1 2446.63 2525.33 117.95 o 1 8 1 1550.45 1713.80 61.77 o 2 8 1 3163.13 2962.57 93.90 o 3 8 1 8287.10 8063.97 157.92 o 4 8 1 1410.71 1448.19 59.68 o 5 8 1 2610.11 2672.52 65.08 o 6 8 1 96.10 131.18 15.07 o 7 8 1 27.75 44.56 15.44 o 8 8 1 149.62 173.60 18.17 o -9 9 1 609.40 608.90 22.91 o -8 9 1 1170.36 1231.37 37.18 o -7 9 1 1978.00 1973.85 92.37 o -6 9 1 1967.96 1950.56 83.45 o -5 9 1 5964.37 5934.46 289.27 o -4 9 1 1963.72 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12.71 o -6 11 1 171.20 170.78 12.40 o -5 11 1 3615.92 3420.51 145.06 o -4 11 1 655.59 684.44 30.86 o -3 11 1 298.60 344.92 20.28 o -2 11 1 68.01 150.52 8.39 o -1 11 1 2863.57 3345.69 98.16 o 0 11 1 510.05 568.11 29.79 o 1 11 1 936.66 1018.34 44.54 o 2 11 1 33.24 44.98 6.06 o 3 11 1 153.05 146.10 5.85 o 4 11 1 394.31 409.81 14.33 o 5 11 1 217.33 244.12 20.22 o 6 11 1 126.90 202.50 14.25 o 7 11 1 1.18 -10.88 19.07 o 8 11 1 1.13 61.00 21.41 o -9 12 1 16.25 28.63 16.41 o -8 12 1 949.83 958.85 47.94 o -7 12 1 618.67 591.45 27.13 o -6 12 1 293.45 308.31 20.41 o -5 12 1 114.84 142.63 12.72 o -4 12 1 3000.11 2830.31 113.21 o -3 12 1 3235.91 3200.62 131.00 o -2 12 1 8.80 20.27 5.48 o -1 12 1 20542.36 20444.48 657.34 o 0 12 1 1280.66 1360.82 73.95 o 1 12 1 5124.54 5233.13 173.67 o 2 12 1 2555.80 2432.74 63.03 o 3 12 1 339.73 334.53 12.13 o 4 12 1 531.74 586.58 30.70 o 5 12 1 1015.71 1010.69 57.69 o 6 12 1 1701.75 1716.59 45.69 o 7 12 1 1.67 -3.61 19.81 o 8 12 1 1777.88 1786.30 60.05 o -9 13 1 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