#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017039.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_2017039_Fobs loop_ _publ_author_name 'Zhang, Zhenfeng' 'Wang, Jiange' 'Zhang, Guisheng' 'Li, Jianpin' _publ_section_title ; Inter-ring and endo anomeric effects, and hydrogen-bonded supramolecular motifs in two 2,4,6,8-tetraazabicyclo[3.3.0]octane derivatives ; _journal_coeditor_code FN3008 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o146 _journal_page_last o150 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.602 _cell_angle_gamma 90.000 _cell_length_a 19.3676 _cell_length_b 5.8797 _cell_length_c 21.8941 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file fn3008IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 327.24 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 274.82 272.74 20.97 o 6 0 0 1752.01 1524.20 42.31 o 8 0 0 24321.76 23983.42 393.15 o 10 0 0 1120.68 1320.19 37.23 o 12 0 0 1053.36 1010.13 30.73 o 14 0 0 2816.68 2510.55 53.31 o 16 0 0 3074.80 3198.18 77.13 o 18 0 0 1683.05 1558.95 47.86 o 20 0 0 477.32 496.72 43.73 o 22 0 0 298.31 299.87 45.72 o 1 1 0 4490.01 4493.66 33.50 o 3 1 0 157.63 117.43 3.97 o 5 1 0 19855.39 20282.45 116.88 o 7 1 0 59.22 62.71 4.81 o 9 1 0 13.28 -0.07 3.10 o 11 1 0 91.90 125.15 7.56 o 13 1 0 64.20 63.05 8.20 o 15 1 0 121.16 129.13 11.18 o 17 1 0 186.71 212.71 14.32 o 19 1 0 3.71 4.37 7.54 o 21 1 0 0.52 8.41 9.58 o 23 1 0 30.50 24.69 13.02 o 0 2 0 14010.64 14299.77 108.66 o 2 2 0 5411.59 5685.43 37.13 o 4 2 0 459.73 491.79 9.10 o 6 2 0 6444.21 6681.37 44.58 o 8 2 0 1485.17 1483.73 17.84 o 10 2 0 841.69 742.50 16.03 o 12 2 0 1244.57 1178.50 21.38 o 14 2 0 4.00 3.71 5.50 o 16 2 0 2983.97 2984.42 39.74 o 18 2 0 207.59 220.30 18.30 o 20 2 0 162.74 169.17 26.28 o 22 2 0 19.24 19.73 11.36 o 1 3 0 5.36 6.83 3.50 o 3 3 0 155.41 147.94 6.55 o 5 3 0 427.75 513.32 11.26 o 7 3 0 2090.79 2462.26 26.22 o 9 3 0 1761.96 1926.05 27.21 o 11 3 0 664.18 730.97 17.86 o 13 3 0 1374.75 1278.79 24.84 o 15 3 0 70.72 64.71 9.87 o 17 3 0 942.53 890.32 26.50 o 19 3 0 33.80 19.49 10.87 o 21 3 0 85.21 40.87 13.70 o 0 4 0 3249.94 3256.07 45.29 o 2 4 0 204.74 244.60 9.29 o 4 4 0 235.01 216.35 9.08 o 6 4 0 98.54 99.81 7.28 o 8 4 0 368.28 350.09 13.28 o 10 4 0 4277.40 4319.51 54.07 o 12 4 0 20.59 33.33 8.04 o 14 4 0 110.44 122.20 14.13 o 16 4 0 16.28 26.48 14.79 o 18 4 0 290.25 306.16 19.17 o 1 5 0 778.64 777.18 22.67 o 3 5 0 30.80 50.04 8.90 o 5 5 0 1251.49 1344.57 29.95 o 7 5 0 448.92 410.03 34.78 o 9 5 0 562.76 573.37 24.30 o 11 5 0 0.04 12.81 8.94 o 13 5 0 8.16 27.23 11.05 o 15 5 0 23.04 51.13 16.51 o 0 6 0 121.33 96.98 17.20 o 2 6 0 481.15 513.07 22.02 o 4 6 0 290.56 271.74 20.52 o 6 6 0 195.47 215.41 24.67 o 8 6 0 13.54 28.78 15.22 o 10 6 0 36.89 34.02 16.26 o 12 6 0 37.62 15.67 26.11 o 1 7 0 4.21 2.88 10.63 o 3 7 0 74.16 70.54 14.64 o -23 1 1 18.99 22.69 13.70 o -21 1 1 276.40 290.72 34.73 o -19 1 1 20.66 32.63 10.37 o -17 1 1 223.40 206.96 18.16 o -15 1 1 410.29 447.72 16.84 o -13 1 1 335.21 310.36 20.75 o -11 1 1 345.14 391.39 11.58 o -9 1 1 143.10 167.28 7.66 o -7 1 1 9433.82 9149.25 76.79 o -5 1 1 1500.01 1525.89 16.69 o -3 1 1 11103.01 11476.71 60.47 o -1 1 1 17.09 14.76 2.29 o 1 1 1 4920.08 4918.48 31.90 o 3 1 1 46493.32 47955.32 251.87 o 5 1 1 1151.25 1135.34 20.21 o 7 1 1 7827.21 7470.90 58.30 o 9 1 1 1394.56 1416.12 23.48 o 11 1 1 33.93 37.78 5.23 o 13 1 1 282.90 275.34 11.14 o 15 1 1 1112.45 1069.65 25.61 o 17 1 1 0.28 -2.21 5.93 o 19 1 1 0.88 -4.44 7.23 o 21 1 1 6.09 20.17 10.32 o 23 1 1 13.54 0.50 10.49 o -22 2 1 2.71 0.92 12.51 o -20 2 1 3.18 -0.86 18.59 o -18 2 1 488.40 475.94 24.07 o -16 2 1 154.97 151.36 15.28 o -14 2 1 4322.76 4265.86 45.91 o -12 2 1 512.11 457.84 14.77 o -10 2 1 601.71 653.65 13.66 o -8 2 1 517.02 615.30 12.94 o -6 2 1 14047.28 14638.14 86.75 o -4 2 1 241.72 166.22 5.80 o -2 2 1 633.76 620.30 9.70 o 0 2 1 30.65 18.04 2.85 o 2 2 1 13746.59 13553.01 73.89 o 4 2 1 1576.02 1745.62 17.76 o 6 2 1 254.84 288.00 8.04 o 8 2 1 7243.69 7057.89 47.90 o 10 2 1 6339.04 6301.96 53.44 o 12 2 1 1341.71 1336.71 23.07 o 14 2 1 1051.02 1052.50 21.89 o 16 2 1 1827.40 1916.41 36.40 o 18 2 1 979.70 900.12 33.58 o 20 2 1 12.54 26.88 10.72 o 22 2 1 53.43 78.82 15.50 o -21 3 1 90.71 87.56 15.65 o -19 3 1 194.93 231.56 20.30 o -17 3 1 86.47 100.01 12.33 o -15 3 1 334.56 339.82 17.68 o -13 3 1 1.53 3.07 6.48 o -11 3 1 1126.34 1090.07 21.24 o -9 3 1 781.39 733.06 14.46 o -7 3 1 4181.61 4012.56 35.04 o -5 3 1 4102.35 4342.77 35.77 o -3 3 1 280.14 286.95 8.39 o -1 3 1 6316.91 6307.94 44.41 o 1 3 1 1888.23 1622.45 18.95 o 3 3 1 1918.73 2240.96 23.35 o 5 3 1 1671.98 1906.69 21.95 o 7 3 1 2296.08 2087.18 23.85 o 9 3 1 1015.47 992.25 19.54 o 11 3 1 46.31 46.74 6.83 o 13 3 1 6766.53 6941.56 64.27 o 15 3 1 356.11 368.88 17.53 o 17 3 1 10.67 3.20 7.45 o 19 3 1 5.50 8.92 12.16 o 21 3 1 191.90 243.30 21.94 o -18 4 1 5.95 9.20 8.39 o -16 4 1 128.35 136.49 13.76 o -14 4 1 0.47 -1.38 6.36 o -12 4 1 42.34 45.61 8.55 o -10 4 1 5809.40 5762.82 64.39 o -8 4 1 2333.00 2430.80 29.27 o -6 4 1 6.74 9.30 4.45 o -4 4 1 216.30 218.94 9.12 o -2 4 1 312.04 319.68 13.32 o 0 4 1 1752.93 1803.52 22.86 o 2 4 1 0.30 -4.56 3.91 o 4 4 1 1081.49 1078.99 17.98 o 6 4 1 599.27 557.46 13.61 o 8 4 1 4321.56 4321.17 45.96 o 10 4 1 247.62 251.07 14.56 o 12 4 1 96.44 111.10 12.17 o 14 4 1 4.64 0.10 6.41 o 16 4 1 83.47 128.41 16.19 o 18 4 1 67.87 58.81 19.95 o -15 5 1 102.33 101.94 21.31 o -13 5 1 9.35 26.85 13.41 o -11 5 1 696.30 690.38 55.79 o -9 5 1 327.44 326.09 27.09 o -7 5 1 228.52 177.61 20.79 o -5 5 1 877.74 801.55 23.23 o -3 5 1 2012.52 2116.23 37.46 o -1 5 1 296.88 329.82 16.33 o 1 5 1 31.52 21.92 9.82 o 3 5 1 1362.10 1420.33 26.39 o 5 5 1 796.46 831.70 26.03 o 7 5 1 38.74 29.85 8.06 o 9 5 1 309.85 333.96 20.27 o 11 5 1 32.75 20.51 12.96 o 13 5 1 565.66 504.36 26.52 o 15 5 1 105.25 83.24 15.09 o -12 6 1 3.92 31.56 15.89 o -10 6 1 52.62 56.11 22.91 o -8 6 1 747.74 740.73 39.29 o -6 6 1 291.85 202.15 24.58 o -4 6 1 926.77 845.83 31.13 o -2 6 1 202.19 215.13 18.84 o 0 6 1 215.67 223.16 15.79 o 2 6 1 239.20 281.53 17.27 o 4 6 1 523.40 587.47 40.85 o 6 6 1 363.88 404.06 31.20 o 8 6 1 0.20 -3.25 14.31 o 10 6 1 1.96 3.96 13.32 o 12 6 1 102.19 116.71 22.67 o -3 7 1 265.89 305.16 36.21 o -1 7 1 8.93 19.16 15.56 o 1 7 1 11.05 1.59 19.72 o 3 7 1 12.91 15.05 13.98 o -22 0 2 7.73 6.92 16.25 o -20 0 2 0.94 2.41 14.26 o -18 0 2 972.65 925.46 36.30 o -16 0 2 254.17 244.62 19.87 o -14 0 2 3302.91 3400.40 62.59 o -12 0 2 783.26 771.09 26.43 o -10 0 2 1235.26 1245.62 30.52 o -8 0 2 8459.33 7854.03 121.23 o -6 0 2 5675.02 5518.90 82.22 o -4 0 2 55192.00 54235.20 1131.20 o -2 0 2 18.89 -6.50 4.93 o 2 0 2 187.24 30.31 8.91 o 4 0 2 15707.03 15993.22 143.73 o 6 0 2 15702.51 15694.45 116.47 o 8 0 2 5052.62 5109.28 49.64 o 10 0 2 5425.92 5506.89 108.12 o 12 0 2 222.51 256.66 29.99 o 14 0 2 316.26 286.01 19.95 o 16 0 2 348.22 313.43 23.00 o 18 0 2 383.06 451.84 39.22 o 20 0 2 122.49 154.53 29.83 o 22 0 2 35.09 34.47 14.97 o -23 1 2 0.52 18.74 11.11 o -21 1 2 620.48 656.39 29.06 o -19 1 2 1029.78 1085.01 34.27 o -17 1 2 1481.14 1443.77 31.25 o -15 1 2 1.17 -0.72 5.24 o -13 1 2 6790.51 6614.08 79.03 o -11 1 2 4523.26 4599.93 47.94 o -9 1 2 513.85 498.11 11.59 o -7 1 2 0.96 0.81 3.43 o -5 1 2 24589.11 23924.57 147.08 o -3 1 2 4256.66 4585.22 49.30 o -1 1 2 28527.82 30298.26 207.17 o 1 1 2 1670.19 1766.96 15.75 o 3 1 2 57576.09 57255.05 302.21 o 5 1 2 36085.30 36011.60 197.54 o 7 1 2 1690.95 1651.58 20.14 o 9 1 2 1853.31 1520.92 20.86 o 11 1 2 906.50 1009.21 18.74 o 13 1 2 50.89 34.91 5.94 o 15 1 2 2093.63 2028.44 35.82 o 17 1 2 505.98 464.58 30.38 o 19 1 2 16.06 8.00 7.26 o 21 1 2 1901.33 1803.66 40.44 o -22 2 2 0.06 12.99 10.56 o -20 2 2 3.88 9.92 10.15 o -18 2 2 112.63 105.03 19.24 o -16 2 2 2.35 0.75 8.51 o -14 2 2 6.78 4.38 6.00 o -12 2 2 50.55 35.50 5.94 o -10 2 2 0.59 0.08 3.16 o -8 2 2 3882.45 4220.41 33.89 o -6 2 2 1547.92 1875.74 22.03 o -4 2 2 1731.83 2214.38 20.36 o -2 2 2 38.64 36.74 3.56 o 0 2 2 615.91 662.18 9.69 o 2 2 2 588.88 676.58 10.18 o 4 2 2 335.23 372.64 8.05 o 6 2 2 1488.28 1600.91 17.59 o 8 2 2 896.60 926.20 13.33 o 10 2 2 1704.93 1649.67 24.30 o 12 2 2 254.26 239.20 11.08 o 14 2 2 594.59 596.40 19.76 o 16 2 2 938.32 918.26 25.52 o 18 2 2 0.38 1.82 7.83 o 20 2 2 10.72 11.08 8.75 o 22 2 2 95.37 71.09 15.12 o -21 3 2 26.65 19.75 11.63 o -19 3 2 31.18 24.32 10.62 o -17 3 2 11.83 9.18 8.58 o -15 3 2 215.17 226.67 14.62 o -13 3 2 1744.43 1711.17 32.58 o -11 3 2 1012.76 1061.30 28.14 o -9 3 2 257.06 240.23 10.94 o -7 3 2 25.85 26.62 5.64 o -5 3 2 36.29 44.51 4.69 o -3 3 2 2888.98 3081.69 28.05 o -1 3 2 6056.71 6382.21 44.77 o 1 3 2 97.39 123.28 7.22 o 3 3 2 6155.22 6869.05 53.07 o 5 3 2 16827.84 17556.06 99.67 o 7 3 2 2.85 1.90 4.43 o 9 3 2 12.04 3.93 4.64 o 11 3 2 147.56 139.49 9.66 o 13 3 2 2662.05 2587.12 36.15 o 15 3 2 523.96 496.18 17.22 o 17 3 2 3.29 -2.49 8.25 o 19 3 2 107.21 96.39 15.47 o -18 4 2 20.12 15.81 9.15 o -16 4 2 533.15 547.41 24.66 o -14 4 2 906.66 998.98 37.64 o -12 4 2 4.13 13.14 9.45 o -10 4 2 31.55 30.83 10.67 o -8 4 2 225.32 265.69 15.19 o -6 4 2 568.04 622.03 14.36 o -4 4 2 2965.97 3018.91 48.04 o -2 4 2 1066.73 1218.56 21.62 o 0 4 2 2131.48 2099.98 24.96 o 2 4 2 355.87 373.20 12.15 o 4 4 2 150.15 130.49 7.60 o 6 4 2 1176.24 1250.27 22.72 o 8 4 2 129.14 132.50 11.12 o 10 4 2 238.00 260.83 14.86 o 12 4 2 252.53 262.23 20.48 o 14 4 2 243.03 185.10 17.12 o 16 4 2 11.82 9.03 12.78 o 18 4 2 6.31 17.72 14.53 o -15 5 2 20.59 20.84 14.36 o -13 5 2 351.73 299.37 52.17 o -11 5 2 3.40 24.43 13.20 o -9 5 2 73.14 55.24 14.93 o -7 5 2 527.03 561.04 23.99 o -5 5 2 220.20 238.94 18.18 o -3 5 2 15.26 14.43 5.78 o -1 5 2 120.63 111.77 11.61 o 1 5 2 1890.68 1944.61 30.82 o 3 5 2 0.14 2.25 5.37 o 5 5 2 0.32 0.22 5.15 o 7 5 2 223.57 244.35 14.99 o 9 5 2 147.14 172.34 16.24 o 11 5 2 163.63 182.20 34.54 o 13 5 2 25.39 10.66 9.94 o 15 5 2 152.29 168.39 19.24 o -12 6 2 125.02 110.11 34.19 o -10 6 2 2.01 -10.02 10.26 o -8 6 2 85.60 103.60 20.25 o -6 6 2 5.75 -5.65 10.58 o -4 6 2 488.03 476.60 25.56 o -2 6 2 63.48 55.61 12.06 o 0 6 2 286.58 250.34 16.55 o 2 6 2 98.73 113.68 12.77 o 4 6 2 1.86 -0.12 8.49 o 6 6 2 26.84 14.36 13.09 o 8 6 2 0.04 14.77 11.24 o 10 6 2 285.65 307.64 30.39 o 12 6 2 7.90 12.38 14.32 o -3 7 2 8.66 18.73 11.55 o -1 7 2 310.71 352.05 25.42 o 1 7 2 118.55 117.83 22.76 o 3 7 2 58.61 71.00 27.16 o -23 1 3 76.40 62.09 29.26 o -21 1 3 51.41 54.09 13.12 o -19 1 3 25.63 20.76 10.03 o -17 1 3 18.98 15.97 10.31 o -15 1 3 10.60 12.07 6.26 o -13 1 3 616.89 561.38 16.94 o -11 1 3 8668.50 8924.11 74.44 o -9 1 3 2886.46 2880.54 37.43 o -7 1 3 2704.86 2764.05 26.02 o -5 1 3 52.05 67.26 7.25 o -3 1 3 31949.13 32593.38 223.89 o -1 1 3 14468.51 14984.73 187.05 o 1 1 3 11349.22 12138.51 70.26 o 3 1 3 771.67 798.28 12.22 o 5 1 3 10840.21 10817.99 68.05 o 7 1 3 294.03 321.45 9.23 o 9 1 3 894.50 831.46 15.70 o 11 1 3 842.79 783.36 16.17 o 13 1 3 0.25 -2.90 3.99 o 15 1 3 50.24 39.29 13.26 o 17 1 3 14.47 25.90 10.26 o 19 1 3 284.67 325.18 18.77 o 21 1 3 86.35 64.06 12.20 o -22 2 3 3.37 -4.81 12.17 o -20 2 3 422.38 403.56 24.86 o -18 2 3 147.76 160.43 16.61 o -16 2 3 228.68 236.86 17.55 o -14 2 3 826.35 767.01 25.27 o -12 2 3 3148.11 3113.94 39.39 o -10 2 3 123.98 87.45 5.86 o -8 2 3 29.21 44.97 4.96 o -6 2 3 12933.77 13237.39 82.08 o -4 2 3 2208.01 2017.40 19.13 o -2 2 3 19.17 17.76 3.04 o 0 2 3 7252.19 7295.21 44.52 o 2 2 3 13912.13 13918.71 76.16 o 4 2 3 528.34 516.70 11.35 o 6 2 3 5265.24 5718.85 39.86 o 8 2 3 633.12 626.68 14.07 o 10 2 3 2772.93 2723.76 33.60 o 12 2 3 21.81 14.69 5.26 o 14 2 3 1733.65 1600.50 27.50 o 16 2 3 259.42 282.71 16.20 o 18 2 3 1544.79 1540.89 52.19 o 20 2 3 4.02 6.53 9.45 o -21 3 3 0.45 -11.67 9.47 o -19 3 3 112.52 103.80 16.29 o -17 3 3 329.95 376.68 22.48 o -15 3 3 349.17 291.30 25.21 o -13 3 3 480.66 481.15 18.12 o -11 3 3 3369.63 3376.53 44.85 o -9 3 3 1910.42 2023.94 26.20 o -7 3 3 158.53 174.94 7.65 o -5 3 3 5030.46 5175.31 40.13 o -3 3 3 2724.16 2667.07 25.60 o -1 3 3 384.01 433.63 9.67 o 1 3 3 467.10 526.68 10.47 o 3 3 3 3148.85 2963.76 27.50 o 5 3 3 1154.94 1142.89 18.06 o 7 3 3 44.63 73.79 5.64 o 9 3 3 860.41 885.07 18.83 o 11 3 3 2138.81 2053.08 30.52 o 13 3 3 907.06 878.23 22.30 o 15 3 3 120.84 145.04 16.82 o 17 3 3 78.40 64.80 13.17 o 19 3 3 4.49 0.23 10.16 o -18 4 3 539.36 598.23 24.25 o -16 4 3 1571.83 1462.93 47.18 o -14 4 3 198.21 199.48 14.77 o -12 4 3 2329.45 2379.01 48.66 o -10 4 3 156.38 193.73 14.49 o -8 4 3 284.19 280.66 12.31 o -6 4 3 2865.40 2972.68 31.87 o -4 4 3 5040.50 5056.21 43.02 o -2 4 3 900.23 891.99 15.92 o 0 4 3 485.89 457.64 17.28 o 2 4 3 1312.17 1281.28 22.42 o 4 4 3 471.45 452.15 13.96 o 6 4 3 1413.42 1349.16 24.78 o 8 4 3 15.40 7.84 6.05 o 10 4 3 430.62 432.00 18.02 o 12 4 3 1875.39 1899.40 37.30 o 14 4 3 264.90 255.93 19.63 o 16 4 3 187.93 189.44 18.77 o 18 4 3 63.48 39.70 19.24 o -15 5 3 0.99 20.09 16.00 o -13 5 3 300.39 266.67 43.52 o -11 5 3 188.59 155.49 19.45 o -9 5 3 12.13 2.67 7.55 o -7 5 3 109.32 108.11 11.28 o -5 5 3 3280.61 3436.97 71.23 o -3 5 3 349.93 339.35 16.33 o -1 5 3 1774.91 1871.34 30.39 o 1 5 3 697.60 650.54 18.38 o 3 5 3 75.96 44.37 7.57 o 5 5 3 0.04 2.59 5.36 o 7 5 3 626.09 631.11 21.62 o 9 5 3 77.66 87.42 11.57 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