#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201710.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_2201710_Fobs loop_ _publ_author_name 'Gilardi, Richard' 'George, Clifford' 'Evans, Robin' _publ_section_title ; cis-2,4-Dinitro-6,8-dipropionyl-1H,5H-2,4,6,8-tetraazabicyclo[3.3.0]octane, a precursor of the energetic compound `bicyclo-HMX' ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o969 _journal_page_last o971 _journal_volume 58 _journal_year 2002 _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 106.539 _cell_angle_gamma 90.000 _cell_length_a 23.8006 _cell_length_b 6.1611 _cell_length_c 20.2972 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8372 _[local]_cod_data_source_file ya6117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dnpbim in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.80 _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 2.14 10.61 1.41 o 6 0 0 39433.88 38604.66 2080.87 o 8 0 0 236.97 234.75 14.71 o 10 0 0 3205.21 3313.02 136.37 o 12 0 0 704.69 648.30 30.40 o 14 0 0 2021.60 2210.07 116.59 o 16 0 0 40.65 34.23 4.68 o 18 0 0 1260.93 1128.12 46.13 o 20 0 0 743.11 719.31 42.88 o 22 0 0 0.61 -2.19 2.92 o 24 0 0 62.31 77.73 7.08 o 26 0 0 4.46 4.43 2.37 o 1 1 0 844.97 998.86 23.12 o 3 1 0 188.65 149.87 4.18 o 5 1 0 663.89 643.23 17.22 o 7 1 0 9875.83 10634.71 244.09 o 9 1 0 15877.48 18302.87 420.28 o 11 1 0 1493.11 1455.48 44.06 o 13 1 0 1443.80 1463.66 39.57 o 15 1 0 6170.63 6498.85 194.89 o 17 1 0 745.49 817.69 24.25 o 19 1 0 1736.52 1798.82 72.67 o 21 1 0 433.90 426.21 18.78 o 23 1 0 546.74 581.91 24.71 o 25 1 0 4.56 2.06 1.74 o 27 1 0 0.28 0.50 1.78 o 0 2 0 14305.04 14298.66 420.59 o 2 2 0 20023.11 19688.64 965.90 o 4 2 0 14400.39 14938.92 310.24 o 6 2 0 16026.73 18592.14 417.92 o 8 2 0 4175.09 4358.73 113.61 o 10 2 0 2268.61 2661.49 69.61 o 12 2 0 1140.24 1282.64 39.54 o 14 2 0 44.44 55.64 3.47 o 16 2 0 973.64 982.58 20.94 o 18 2 0 438.90 446.77 15.26 o 20 2 0 158.83 149.69 8.01 o 22 2 0 99.35 107.07 6.37 o 24 2 0 3.76 3.50 2.87 o 26 2 0 25.78 27.33 3.33 o 1 3 0 1886.37 1947.24 41.55 o 3 3 0 8.63 6.19 1.34 o 5 3 0 114.15 204.15 8.91 o 7 3 0 32.19 60.60 3.69 o 9 3 0 911.81 849.66 24.16 o 11 3 0 2241.66 2494.68 52.90 o 13 3 0 1661.07 1607.33 29.07 o 15 3 0 608.81 670.64 16.84 o 17 3 0 31.85 48.22 2.96 o 19 3 0 204.35 209.82 6.83 o 21 3 0 10.03 5.58 1.83 o 23 3 0 19.81 20.13 2.23 o 0 4 0 8.27 5.17 7.37 o 2 4 0 1486.10 1713.00 53.03 o 4 4 0 3980.48 4339.96 201.92 o 6 4 0 2378.02 2304.60 70.29 o 8 4 0 549.87 570.44 12.55 o 10 4 0 1183.47 1054.92 22.11 o 12 4 0 418.65 391.97 10.38 o 14 4 0 1.46 1.80 1.45 o 16 4 0 569.00 598.94 15.25 o 18 4 0 31.57 27.65 2.21 o 20 4 0 28.12 32.81 2.13 o 22 4 0 80.07 95.79 6.48 o 1 5 0 436.68 398.00 18.04 o 3 5 0 100.46 123.74 9.82 o 5 5 0 10.51 15.36 5.45 o 7 5 0 630.77 587.72 18.83 o 9 5 0 504.65 555.73 17.96 o 11 5 0 380.24 386.76 12.95 o 13 5 0 123.65 135.09 7.07 o 15 5 0 7.54 12.56 1.98 o 17 5 0 4.10 1.72 1.42 o 19 5 0 8.80 7.09 1.31 o 8 6 0 46.21 45.18 4.88 o 10 6 0 325.31 373.12 20.45 o 12 6 0 431.94 498.44 25.03 o 14 6 0 161.15 178.96 7.40 o -27 1 1 53.16 47.43 4.43 o -25 1 1 169.47 173.19 8.40 o -23 1 1 50.71 51.70 5.84 o -21 1 1 351.34 338.03 15.37 o -19 1 1 1252.22 1150.89 47.16 o -17 1 1 95.37 109.13 10.01 o -15 1 1 705.53 712.28 24.80 o -13 1 1 1760.17 1913.23 61.42 o -11 1 1 137.16 100.96 4.99 o -9 1 1 926.14 985.75 23.91 o -7 1 1 2135.13 2436.15 51.22 o -5 1 1 14596.44 15238.57 393.94 o -3 1 1 1235.63 1180.39 27.02 o -1 1 1 15791.57 15274.83 580.32 o 1 1 1 6093.93 5716.77 130.79 o 3 1 1 18834.72 19143.95 396.18 o 5 1 1 241.58 239.11 6.37 o 7 1 1 3609.90 3576.20 75.04 o 9 1 1 43.62 39.56 2.40 o 11 1 1 24.54 17.44 2.29 o 13 1 1 1816.83 1719.64 49.89 o 15 1 1 425.47 491.86 15.35 o 17 1 1 841.80 843.95 25.04 o 19 1 1 5.70 2.50 3.95 o 21 1 1 64.64 61.53 4.91 o 23 1 1 5.36 13.06 2.87 o 25 1 1 76.27 78.16 8.33 o -26 2 1 47.58 42.22 4.20 o -24 2 1 134.88 143.97 7.30 o -22 2 1 130.46 165.64 8.59 o -20 2 1 1742.69 1757.46 55.38 o -18 2 1 601.12 530.53 15.05 o -16 2 1 251.75 236.66 6.17 o -14 2 1 203.50 184.81 7.81 o -12 2 1 58.03 28.38 3.02 o -10 2 1 1122.95 1137.91 31.03 o -8 2 1 1205.77 1184.72 31.73 o -6 2 1 432.52 389.75 9.15 o -4 2 1 2987.02 2841.65 59.63 o -2 2 1 6454.33 6293.67 144.29 o 0 2 1 4841.04 4572.48 95.09 o 2 2 1 1264.67 1014.81 24.06 o 4 2 1 163.96 129.42 3.87 o 6 2 1 3561.90 3435.73 81.64 o 8 2 1 2194.88 2004.66 52.56 o 10 2 1 3360.55 3018.94 78.69 o 12 2 1 96.38 78.56 4.63 o 14 2 1 1056.45 908.49 16.99 o 16 2 1 256.66 267.22 7.95 o 18 2 1 5.63 9.42 2.23 o 20 2 1 1129.98 1090.63 34.96 o 22 2 1 20.16 16.32 3.40 o 24 2 1 57.65 85.23 4.92 o -23 3 1 23.52 28.14 2.24 o -21 3 1 155.41 165.33 5.56 o -19 3 1 0.45 2.76 1.60 o -17 3 1 250.00 227.26 7.31 o -15 3 1 358.25 353.49 8.83 o -13 3 1 23.93 21.34 1.69 o -11 3 1 177.88 208.67 9.58 o -9 3 1 11.12 33.63 5.68 o -7 3 1 249.74 193.75 7.27 o -5 3 1 3326.11 3055.17 71.70 o -3 3 1 2689.90 2839.40 60.18 o -1 3 1 0.01 -0.94 1.22 o 1 3 1 88.65 76.87 5.12 o 3 3 1 690.44 614.69 17.31 o 5 3 1 135.31 170.54 5.56 o 7 3 1 9.94 9.75 2.50 o 9 3 1 308.72 344.01 13.35 o 11 3 1 77.31 101.53 5.56 o 13 3 1 826.16 761.05 15.44 o 15 3 1 85.13 81.36 3.37 o 17 3 1 300.49 286.54 8.88 o 19 3 1 1.97 2.25 1.52 o 21 3 1 150.21 161.52 6.38 o 23 3 1 24.93 28.47 2.73 o -22 4 1 104.82 123.96 4.76 o -20 4 1 130.42 137.88 6.40 o -18 4 1 97.73 83.51 4.15 o -16 4 1 119.14 121.29 4.69 o -14 4 1 709.72 660.15 20.96 o -12 4 1 21.33 27.48 2.71 o -10 4 1 4714.93 4625.29 107.77 o -8 4 1 3213.82 3215.25 75.51 o -6 4 1 452.51 483.02 40.06 o -4 4 1 15.41 0.71 2.87 o -2 4 1 0.39 -0.32 2.10 o 0 4 1 411.26 455.39 23.61 o 2 4 1 498.89 438.37 16.02 o 4 4 1 426.57 375.91 65.20 o 6 4 1 105.68 106.77 6.79 o 8 4 1 11.14 13.30 1.65 o 10 4 1 1061.05 945.58 20.05 o 12 4 1 8.63 14.84 1.88 o 14 4 1 1558.68 1575.70 37.92 o 16 4 1 107.61 106.56 5.50 o 18 4 1 1004.01 1023.25 27.66 o 20 4 1 55.31 48.93 2.45 o 22 4 1 8.50 6.65 2.21 o -19 5 1 56.37 48.01 3.89 o -17 5 1 192.08 201.62 7.22 o -15 5 1 44.01 38.28 3.63 o -13 5 1 39.92 34.11 2.83 o -11 5 1 0.29 1.44 2.24 o -9 5 1 117.25 147.86 6.05 o -7 5 1 5.91 0.42 1.80 o -5 5 1 520.22 519.04 20.92 o -3 5 1 576.16 545.84 32.96 o -1 5 1 223.96 270.78 17.78 o 1 5 1 38.73 35.78 5.02 o 3 5 1 845.89 793.64 31.01 o 5 5 1 1145.43 1194.38 37.59 o 7 5 1 271.37 290.12 9.03 o 9 5 1 645.12 622.75 15.73 o 11 5 1 221.52 213.30 6.26 o 13 5 1 7.47 15.16 1.72 o 15 5 1 12.35 18.99 1.65 o 17 5 1 49.91 34.88 2.39 o 19 5 1 29.62 27.54 2.28 o -16 6 1 1.47 1.92 1.69 o -14 6 1 19.88 12.85 1.52 o -12 6 1 5.89 9.84 1.63 o -10 6 1 10.35 9.32 2.86 o -8 6 1 0.45 0.85 1.85 o -6 6 1 44.71 50.57 5.89 o -4 6 1 23.58 34.27 4.88 o -2 6 1 817.71 871.33 50.85 o 0 6 1 27.27 33.77 5.02 o 6 6 1 36.23 48.46 5.11 o 8 6 1 210.24 218.15 12.93 o 10 6 1 3.85 -1.09 2.37 o 12 6 1 22.18 20.66 4.31 o 14 6 1 73.67 63.56 3.48 o -26 0 2 4.87 8.99 2.74 o -24 0 2 184.84 195.39 13.48 o -22 0 2 28.17 26.47 4.75 o -20 0 2 2761.88 2592.36 146.85 o -18 0 2 1076.67 1241.45 50.18 o -16 0 2 5203.47 4620.48 237.76 o -14 0 2 1455.78 1418.60 119.02 o -12 0 2 6.33 -1.48 3.03 o -10 0 2 159.95 170.94 12.87 o -8 0 2 693.28 712.94 37.39 o -6 0 2 1154.00 837.37 28.35 o -4 0 2 11062.80 11528.00 337.90 o -2 0 2 26135.48 22278.44 1201.07 o 0 0 2 23133.07 20933.38 1025.54 o 2 0 2 1736.17 1510.73 44.79 o 4 0 2 42399.97 33729.87 1683.29 o 6 0 2 19455.45 21567.45 633.63 o 8 0 2 1562.39 2059.32 61.96 o 10 0 2 4337.56 5021.22 177.76 o 12 0 2 8556.28 9813.98 454.22 o 14 0 2 132.94 62.99 9.36 o 16 0 2 33.09 41.85 4.69 o 18 0 2 139.16 167.26 12.47 o 20 0 2 280.64 305.42 19.98 o 22 0 2 3.17 1.96 3.01 o 24 0 2 205.65 214.50 14.26 o 26 0 2 17.66 11.68 2.46 o -27 1 2 57.44 61.08 5.11 o -25 1 2 76.96 89.35 5.23 o -23 1 2 131.37 130.71 7.20 o -21 1 2 409.21 375.50 16.77 o -19 1 2 28.68 30.62 6.87 o -17 1 2 1.21 1.87 1.79 o -15 1 2 1809.77 1571.34 60.14 o -13 1 2 125.82 123.78 13.96 o -11 1 2 480.89 566.07 24.24 o -9 1 2 18.33 6.72 1.48 o -7 1 2 15690.48 14899.53 377.78 o -5 1 2 28657.41 25803.40 756.63 o -3 1 2 18064.38 16389.49 496.43 o -1 1 2 3858.89 3227.55 81.75 o 1 1 2 15065.76 14048.25 353.32 o 3 1 2 7157.89 7276.26 184.54 o 5 1 2 247.66 237.83 6.41 o 7 1 2 29.06 29.02 2.04 o 9 1 2 62.66 60.59 3.92 o 11 1 2 2180.61 2149.61 56.68 o 13 1 2 2178.26 2165.66 57.50 o 15 1 2 79.86 92.16 4.60 o 17 1 2 421.47 362.09 13.90 o 19 1 2 12.47 18.67 4.13 o 21 1 2 143.53 122.12 7.02 o 23 1 2 7.49 1.82 2.17 o 25 1 2 74.08 73.03 4.33 o -26 2 2 2.35 1.87 1.96 o -24 2 2 32.16 26.64 5.73 o -22 2 2 786.76 776.34 32.39 o -20 2 2 8.87 17.06 3.08 o -18 2 2 88.45 95.64 3.99 o -16 2 2 152.42 154.86 5.06 o -14 2 2 1351.38 1142.72 58.14 o -12 2 2 2197.67 2057.57 54.66 o -10 2 2 1317.69 1459.98 40.18 o -8 2 2 35.39 32.98 3.03 o -6 2 2 809.93 745.19 18.35 o -4 2 2 2702.22 2496.83 62.64 o -2 2 2 13995.50 14280.20 327.24 o 0 2 2 10813.11 12033.96 249.55 o 2 2 2 15779.29 16783.00 376.75 o 4 2 2 8627.73 8697.22 202.02 o 6 2 2 1717.07 1403.14 35.32 o 8 2 2 337.76 335.07 10.53 o 10 2 2 1829.56 1665.02 44.35 o 12 2 2 2341.33 2411.38 64.01 o 14 2 2 281.28 272.56 6.03 o 16 2 2 10.80 11.28 3.39 o 18 2 2 699.53 745.76 24.45 o 20 2 2 814.89 793.33 25.77 o 22 2 2 0.21 0.83 2.04 o 24 2 2 15.92 13.52 2.13 o -25 3 2 7.58 6.30 2.05 o -23 3 2 49.97 47.87 8.51 o -21 3 2 6.87 3.14 1.49 o -19 3 2 35.91 41.60 2.70 o -17 3 2 309.70 317.97 9.65 o -15 3 2 47.39 48.69 2.47 o -13 3 2 0.04 -0.52 1.41 o -11 3 2 118.98 146.22 7.64 o -9 3 2 44.70 51.75 4.55 o -7 3 2 678.15 674.96 22.44 o -5 3 2 2401.27 2416.39 64.18 o -3 3 2 22935.60 26006.00 593.19 o -1 3 2 6471.91 6443.84 236.54 o 1 3 2 11130.24 12153.55 314.67 o 3 3 2 325.66 254.48 8.42 o 5 3 2 585.23 621.46 17.73 o 7 3 2 2666.31 2832.62 85.96 o 9 3 2 101.54 103.89 14.48 o 11 3 2 118.51 79.78 2.78 o 13 3 2 205.54 161.99 5.39 o 15 3 2 11.92 7.52 1.86 o 17 3 2 79.67 95.93 4.06 o 19 3 2 729.39 684.99 19.08 o 21 3 2 347.25 344.62 11.86 o 23 3 2 86.65 87.57 4.79 o -22 4 2 169.53 186.06 8.31 o -20 4 2 136.21 122.94 8.54 o -18 4 2 15.08 6.08 1.87 o -16 4 2 19.41 17.23 2.41 o -14 4 2 775.92 756.65 23.89 o -12 4 2 1142.20 1137.57 35.11 o -10 4 2 1602.68 1507.54 36.25 o -8 4 2 2290.08 2094.49 49.76 o -6 4 2 1127.16 1092.95 36.27 o -4 4 2 2737.13 2618.16 99.35 o -2 4 2 189.30 154.60 8.30 o 0 4 2 3189.14 3046.79 92.07 o 2 4 2 4227.73 4260.78 127.41 o 4 4 2 288.29 251.71 13.44 o 6 4 2 655.18 642.83 14.89 o 8 4 2 477.83 414.18 9.46 o 10 4 2 544.85 547.16 13.93 o 12 4 2 648.11 562.23 14.37 o 14 4 2 8.78 10.68 1.71 o 16 4 2 77.41 66.19 3.03 o 18 4 2 372.21 407.30 13.36 o 20 4 2 168.75 192.79 9.14 o -19 5 2 16.48 17.85 1.73 o -17 5 2 54.15 72.14 9.99 o -15 5 2 270.07 261.85 10.59 o -13 5 2 1386.01 1418.01 43.21 o -11 5 2 436.40 269.68 14.95 o -9 5 2 394.58 374.55 14.48 o -7 5 2 12.47 18.65 2.39 o -5 5 2 377.51 431.59 26.68 o -3 5 2 90.83 84.46 7.72 o -1 5 2 523.58 449.46 27.63 o 1 5 2 1474.43 1336.66 76.82 o 3 5 2 1236.86 1258.01 48.28 o 5 5 2 848.99 865.22 27.66 o 7 5 2 7.80 8.73 1.85 o 9 5 2 9.41 5.36 1.66 o 11 5 2 34.33 28.65 2.56 o 13 5 2 257.41 259.46 8.07 o 15 5 2 87.32 75.54 3.27 o 17 5 2 31.20 31.79 2.39 o 19 5 2 149.98 167.17 9.69 o -16 6 2 2.74 2.78 1.78 o -14 6 2 0.14 0.57 1.18 o -12 6 2 3.16 2.37 1.39 o -10 6 2 111.98 137.93 8.49 o -8 6 2 429.09 409.63 16.71 o -6 6 2 1474.28 1607.01 91.84 o -4 6 2 2354.90 2413.38 136.66 o -2 6 2 466.54 443.95 27.21 o 0 6 2 0.48 -1.14 2.55 o 2 6 2 164.34 123.26 6.64 o 4 6 2 10.64 13.68 2.64 o 6 6 2 12.55 13.57 2.06 o 8 6 2 10.76 6.46 1.78 o 10 6 2 41.88 41.35 4.56 o 12 6 2 0.01 -0.09 1.53 o 14 6 2 28.95 23.07 2.11 o -27 1 3 16.69 25.79 2.43 o -25 1 3 51.27 40.19 3.45 o -23 1 3 995.26 1015.77 41.72 o -21 1 3 251.59 247.29 11.77 o -19 1 3 83.22 192.02 9.64 o -17 1 3 332.13 301.98 9.43 o -15 1 3 83.28 37.14 7.07 o -13 1 3 1556.44 1566.70 43.04 o -11 1 3 3637.41 4061.74 138.80 o -9 1 3 9429.63 9890.74 240.83 o -7 1 3 2886.71 2692.52 62.75 o -5 1 3 26189.04 27073.04 684.50 o -3 1 3 19051.98 17479.09 438.95 o -1 1 3 2881.08 2966.00 68.24 o 1 1 3 5399.91 5803.12 120.77 o 5 1 3 2749.27 3028.97 68.98 o 7 1 3 15121.12 16433.03 415.02 o 9 1 3 760.65 1033.25 25.20 o 11 1 3 326.81 424.71 13.20 o 13 1 3 0.69 2.15 2.70 o 15 1 3 0.10 13.52 2.00 o 17 1 3 2635.25 2405.93 114.63 o 19 1 3 754.76 703.73 29.69 o 21 1 3 27.92 73.53 5.16 o 23 1 3 1.49 1.86 1.87 o 25 1 3 81.08 90.73 4.86 o -26 2 3 34.28 39.52 4.24 o -24 2 3 106.20 118.69 6.37 o -22 2 3 373.91 354.51 15.81 o -20 2 3 112.74 117.82 5.45 o -18 2 3 1479.19 1390.35 37.30 o -16 2 3 2.47 19.41 2.49 o -14 2 3 1382.37 1486.43 40.68 o -12 2 3 86.78 168.78 8.89 o -10 2 3 1615.68 1725.67 51.42 o -8 2 3 8325.27 9460.66 218.11 o -6 2 3 200.55 207.32 6.10 o -4 2 3 1413.73 1367.28 32.10 o -2 2 3 1175.03 1208.55 24.22 o 0 2 3 4592.23 4312.48 90.12 o 2 2 3 200.64 255.43 6.26 o 4 2 3 317.35 304.87 8.43 o 6 2 3 3565.91 3936.69 89.88 o 8 2 3 321.29 357.22 9.89 o 10 2 3 1365.82 1224.05 33.50 o 12 2 3 41.81 101.68 5.43 o 14 2 3 470.29 387.21 8.98 o 16 2 3 2.76 75.25 4.35 o 18 2 3 132.20 126.34 5.67 o 20 2 3 174.36 189.25 7.38 o 22 2 3 0.62 7.65 2.23 o 24 2 3 132.91 135.98 6.64 o -25 3 3 6.54 14.46 2.74 o -23 3 3 25.91 37.03 6.82 o -21 3 3 15.20 11.07 2.79 o -19 3 3 322.56 315.85 10.85 o -17 3 3 315.36 308.61 10.67 o -15 3 3 218.43 166.68 6.48 o -13 3 3 281.42 235.16 9.64 o -11 3 3 0.77 2.60 3.43 o -9 3 3 632.00 751.68 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