#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:58:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/18/2101847.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_2101847_Fobs loop_ _publ_author_name 'Martin, A.' 'Pinkerton, A. A.' 'Gilardi, R. D.' 'Bottaro, J. C.' _publ_section_title ; Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 504 _journal_page_last 512 _journal_volume 53 _journal_year 1997 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 648.00 _cod_data_source_file bk0035IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SRI37 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.07 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 771.01 755.14 7.45 o 4 0 0 82410.46 100285.95 248.57 o 6 0 0 310.27 309.80 5.64 o 8 0 0 4340.85 4475.60 46.71 o 10 0 0 37.41 39.40 2.82 o 12 0 0 42.84 41.16 2.32 o 1 1 0 527.21 537.86 5.60 o 3 1 0 22616.01 19523.82 61.48 o 5 1 0 96.15 122.01 2.91 o 7 1 0 3265.09 3432.65 36.53 o 9 1 0 348.71 334.59 7.24 o 11 1 0 577.70 490.42 9.49 o 0 2 0 99.49 137.54 2.52 o 2 2 0 189.78 189.55 3.34 o 4 2 0 2960.61 2408.31 23.07 o 6 2 0 1867.07 1698.36 23.36 o 8 2 0 404.06 364.81 8.02 o 10 2 0 59.13 51.03 3.12 o 1 3 0 4156.74 4479.79 29.66 o 3 3 0 8.27 17.98 1.21 o 5 3 0 2018.99 1851.62 23.90 o 7 3 0 111.55 112.93 4.00 o 9 3 0 901.18 847.02 14.65 o 11 3 0 3.71 3.17 1.04 o 0 4 0 21118.04 25112.87 105.31 o 2 4 0 3.02 4.99 0.96 o 4 4 0 5113.17 4620.48 41.98 o 6 4 0 127.55 139.19 4.38 o 8 4 0 599.37 573.80 10.69 o 10 4 0 93.16 97.68 3.81 o 1 5 0 1294.27 1538.58 22.13 o 3 5 0 1285.78 1292.82 17.61 o 5 5 0 54.71 60.07 3.11 o 7 5 0 13.91 19.25 2.09 o 9 5 0 360.58 359.82 8.02 o 0 6 0 146.16 147.19 4.51 o 2 6 0 160.44 176.61 4.97 o 4 6 0 166.82 143.75 4.81 o 6 6 0 479.77 462.71 9.62 o 8 6 0 12.52 15.73 1.86 o 1 7 0 198.28 212.10 5.88 o 3 7 0 0.89 6.65 1.62 o 5 7 0 117.94 112.08 4.33 o 7 7 0 2.46 6.32 1.34 o 0 8 0 1904.69 1805.70 24.94 o 2 8 0 14.66 13.89 1.83 o 4 8 0 875.32 821.05 13.44 o 1 9 0 9.64 6.42 1.27 o -11 1 1 52.07 42.62 2.88 o -9 1 1 714.50 773.73 13.34 o -7 1 1 44.13 52.26 2.48 o -5 1 1 1546.60 1827.16 19.28 o -3 1 1 105.51 89.51 1.97 o -1 1 1 25.64 50.67 1.09 o 1 1 1 260.16 155.32 2.76 o 3 1 1 3395.47 3053.71 22.88 o 5 1 1 234.46 261.83 4.92 o 7 1 1 808.74 812.13 12.36 o 9 1 1 129.39 109.95 4.35 o 11 1 1 85.47 68.57 3.14 o -12 2 1 68.65 55.93 2.76 o -10 2 1 4.57 5.99 1.28 o -8 2 1 46.59 52.50 2.89 o -6 2 1 13.14 8.00 1.11 o -4 2 1 405.26 335.82 5.39 o -2 2 1 24.20 24.72 1.07 o 0 2 1 7672.26 8237.50 219.07 o 2 2 1 599.81 493.93 6.64 o 4 2 1 2477.66 1992.39 21.74 o 6 2 1 47.01 45.45 2.43 o 8 2 1 235.85 208.27 5.68 o 10 2 1 30.70 37.26 2.68 o -11 3 1 14.41 14.13 1.74 o -9 3 1 259.25 254.45 6.43 o -7 3 1 58.74 59.79 2.86 o -5 3 1 1.88 3.82 0.91 o -3 3 1 1250.85 1223.01 15.50 o -1 3 1 2455.75 2807.16 6.16 o 1 3 1 207.82 150.27 3.10 o 3 3 1 80.68 58.91 2.09 o 5 3 1 215.70 204.42 4.60 o 7 3 1 163.85 182.66 5.17 o 9 3 1 161.37 163.06 5.27 o -10 4 1 44.06 43.79 2.72 o -8 4 1 555.52 559.40 10.43 o -6 4 1 88.05 83.55 3.40 o -4 4 1 1146.37 1071.63 14.61 o -2 4 1 1854.00 2002.82 22.48 o 0 4 1 179.23 202.39 2.97 o 2 4 1 5125.43 5122.05 40.47 o 4 4 1 335.17 331.82 6.54 o 6 4 1 660.24 707.87 12.33 o 8 4 1 14.26 10.39 1.71 o 10 4 1 35.08 38.12 2.45 o -9 5 1 1543.92 1606.61 23.02 o -7 5 1 108.96 97.99 4.10 o -5 5 1 2704.03 2561.32 34.32 o -3 5 1 0.12 2.74 1.05 o -1 5 1 3456.41 4208.16 38.72 o 1 5 1 1.20 -0.09 0.97 o 3 5 1 296.31 306.50 6.65 o 5 5 1 466.77 447.38 8.93 o 7 5 1 142.36 137.82 4.82 o 9 5 1 89.42 81.87 3.46 o -8 6 1 7.13 11.41 1.66 o -6 6 1 692.55 710.11 13.37 o -4 6 1 194.77 200.09 5.55 o -2 6 1 129.31 152.94 4.66 o 0 6 1 188.88 213.45 3.81 o 2 6 1 207.04 240.17 5.88 o 4 6 1 107.36 114.74 4.29 o 6 6 1 3.29 4.21 1.33 o 8 6 1 124.75 119.48 4.11 o -7 7 1 29.71 26.79 2.09 o -5 7 1 676.09 674.16 12.89 o -3 7 1 242.91 258.26 6.56 o -1 7 1 112.44 135.45 4.73 o 1 7 1 79.67 92.56 3.97 o 3 7 1 88.70 92.08 3.92 o 5 7 1 76.58 77.67 3.68 o 7 7 1 19.05 12.45 1.55 o -6 8 1 2.93 3.24 1.04 o -4 8 1 47.42 42.20 2.66 o -2 8 1 43.31 39.36 2.64 o 0 8 1 52.37 45.75 2.01 o 2 8 1 9.19 4.93 1.54 o 4 8 1 156.54 123.51 4.16 o -1 9 1 44.67 47.21 2.48 o 1 9 1 47.71 44.09 2.38 o -12 0 2 15.80 17.34 1.99 o -10 0 2 1584.59 1509.31 22.65 o -8 0 2 77.01 83.06 3.26 o -6 0 2 3225.16 3695.16 31.29 o -4 0 2 3846.86 4620.69 16.01 o -2 0 2 5934.98 7510.36 24.53 o 0 0 2 2105.59 1749.24 93.69 o 2 0 2 1095.13 802.46 9.94 o 4 0 2 4195.36 4298.29 32.98 o 6 0 2 20.00 21.36 1.75 o 8 0 2 553.80 576.57 10.54 o 10 0 2 12.24 10.27 1.70 o -11 1 2 69.95 62.61 3.30 o -9 1 2 62.49 64.18 3.20 o -7 1 2 4252.40 4774.90 41.40 o -5 1 2 36.50 33.68 1.52 o -3 1 2 17935.38 22956.17 61.61 o -1 1 2 3077.76 2776.03 16.67 o 1 1 2 25113.90 17870.88 56.44 o 3 1 2 989.00 828.06 11.85 o 5 1 2 355.11 352.38 6.12 o 7 1 2 58.82 57.49 2.99 o 9 1 2 1.85 3.76 1.32 o 11 1 2 1.42 1.03 0.92 o -12 2 2 2.25 2.66 1.10 o -10 2 2 315.50 313.00 7.18 o -8 2 2 106.92 93.22 3.60 o -6 2 2 98.41 97.10 2.96 o -4 2 2 528.84 476.57 7.35 o -2 2 2 2134.55 2463.07 18.51 o 0 2 2 21.07 35.09 3.34 o 2 2 2 19212.66 15530.65 72.03 o 4 2 2 745.57 652.71 10.29 o 6 2 2 1603.21 1580.21 24.77 o 8 2 2 115.42 113.06 4.38 o 10 2 2 82.36 74.76 3.53 o -11 3 2 0.00 -2.39 1.11 o -9 3 2 29.80 35.32 2.59 o -7 3 2 970.35 918.94 15.24 o -5 3 2 25.37 36.30 1.86 o -3 3 2 163.09 213.54 3.96 o -1 3 2 2390.57 2591.43 21.92 o 1 3 2 13.78 6.79 0.86 o 3 3 2 235.12 192.65 4.30 o 5 3 2 758.90 711.85 11.16 o 7 3 2 83.60 75.45 3.50 o 9 3 2 31.22 25.43 2.30 o -10 4 2 69.22 76.15 3.61 o -8 4 2 647.88 661.65 12.55 o -6 4 2 1012.62 908.99 15.30 o -4 4 2 621.67 637.68 11.01 o -2 4 2 381.43 393.09 6.77 o 0 4 2 366.81 391.75 17.33 o 2 4 2 436.18 395.27 7.29 o 4 4 2 24.45 22.28 1.86 o 6 4 2 6.04 7.93 1.57 o 8 4 2 65.30 57.43 3.21 o -9 5 2 8.16 5.02 1.51 o -7 5 2 305.33 278.49 6.67 o -5 5 2 726.65 726.08 12.19 o -3 5 2 241.23 308.57 6.44 o -1 5 2 339.32 363.61 6.74 o 1 5 2 456.92 525.48 9.31 o 3 5 2 615.75 542.73 10.30 o 5 5 2 101.79 90.36 3.90 o 7 5 2 51.05 41.47 2.86 o 9 5 2 210.61 211.73 5.10 o -8 6 2 547.53 512.44 9.81 o -6 6 2 13.11 20.92 2.00 o -4 6 2 120.18 111.44 4.24 o -2 6 2 8.33 6.74 1.48 o 0 6 2 196.38 195.76 3.69 o 2 6 2 1.16 5.78 1.38 o 4 6 2 44.71 57.56 3.13 o 6 6 2 149.88 160.58 5.11 o 8 6 2 8.32 10.38 1.38 o -7 7 2 411.51 396.84 8.36 o -5 7 2 392.49 402.63 8.86 o -3 7 2 97.30 88.67 3.92 o -1 7 2 153.63 168.14 5.29 o 1 7 2 0.08 4.37 1.37 o 3 7 2 102.30 92.89 4.01 o 5 7 2 1.02 1.63 1.27 o -6 8 2 0.10 1.30 1.06 o -4 8 2 53.00 52.61 2.86 o -2 8 2 8.37 14.02 1.86 o 0 8 2 70.53 65.41 2.35 o 2 8 2 75.32 72.97 3.45 o 4 8 2 62.72 59.06 2.94 o -1 9 2 75.25 73.43 2.95 o -11 1 3 3.36 5.93 1.57 o -9 1 3 315.29 332.77 7.58 o -7 1 3 94.04 91.57 3.02 o -5 1 3 312.79 328.90 5.45 o -3 1 3 8598.61 8547.43 41.45 o -1 1 3 3.77 2.63 0.57 o 1 1 3 29359.57 24724.95 75.63 o 3 1 3 144.74 153.56 3.52 o 5 1 3 8697.27 8866.02 63.28 o 7 1 3 77.07 63.81 3.24 o 9 1 3 1023.21 987.70 15.69 o -12 2 3 16.55 20.37 1.90 o -10 2 3 418.76 424.48 9.10 o -8 2 3 72.38 78.98 3.33 o -6 2 3 2236.05 2577.29 27.27 o -4 2 3 141.94 190.40 3.64 o -2 2 3 4185.25 3872.00 26.31 o 0 2 3 194.05 127.00 7.87 o 2 2 3 768.97 652.59 9.14 o 4 2 3 2016.33 1899.27 24.11 o 6 2 3 391.18 414.93 8.22 o 8 2 3 755.40 758.55 13.81 o 10 2 3 156.25 130.88 4.17 o -11 3 3 102.73 82.89 3.60 o -9 3 3 50.28 45.56 2.82 o -7 3 3 0.83 1.23 1.00 o -5 3 3 35.58 32.75 1.79 o -3 3 3 26.64 53.60 1.93 o -1 3 3 20.80 19.89 1.22 o 1 3 3 247.49 255.93 5.12 o 3 3 3 418.24 436.62 7.71 o 5 3 3 1181.36 1185.64 17.75 o 7 3 3 5.93 7.90 1.62 o 9 3 3 343.10 345.20 7.81 o -10 4 3 0.10 1.02 1.05 o -8 4 3 0.01 3.16 1.19 o -6 4 3 2.58 2.08 1.03 o -4 4 3 0.50 1.27 0.86 o -2 4 3 19.93 23.08 1.53 o 0 4 3 686.61 803.75 49.54 o 2 4 3 1217.58 1184.34 15.81 o 4 4 3 10.41 4.35 1.35 o 6 4 3 181.97 210.10 5.85 o 8 4 3 2.71 3.74 1.20 o -9 5 3 33.24 48.17 2.96 o -7 5 3 73.55 82.11 3.70 o -5 5 3 211.12 245.84 5.76 o -3 5 3 7.21 10.51 1.45 o -1 5 3 2.21 2.27 1.02 o 1 5 3 1043.91 980.06 15.49 o 3 5 3 145.45 132.09 4.36 o 5 5 3 319.18 315.80 7.16 o 7 5 3 34.63 33.37 2.54 o -8 6 3 790.27 748.28 13.46 o -6 6 3 48.52 43.26 2.89 o -4 6 3 175.05 171.21 5.24 o -2 6 3 175.67 197.55 5.37 o 0 6 3 83.79 86.68 3.57 o 2 6 3 154.35 147.96 4.88 o 4 6 3 3.43 4.39 1.54 o 6 6 3 272.25 236.87 6.05 o -7 7 3 14.79 20.50 2.02 o -5 7 3 314.36 332.75 7.37 o -3 7 3 665.88 692.68 13.14 o -1 7 3 30.16 33.95 2.70 o 1 7 3 720.08 647.13 12.75 o 3 7 3 13.77 14.91 2.02 o 5 7 3 622.48 597.22 11.25 o -6 8 3 419.30 387.63 7.57 o -4 8 3 686.33 744.45 12.80 o -2 8 3 43.39 47.03 2.88 o 0 8 3 3.38 3.35 0.94 o 2 8 3 151.37 137.25 4.49 o 4 8 3 25.21 28.02 1.96 o -12 0 4 15.66 18.34 1.93 o -10 0 4 52.54 66.41 3.37 o -8 0 4 4252.66 5426.03 47.32 o -6 0 4 31.09 37.37 1.77 o -4 0 4 7165.97 9536.98 46.62 o -2 0 4 320.20 221.08 3.62 o 0 0 4 1389.45 1138.80 6.02 o 2 0 4 7010.87 6886.46 43.44 o 4 0 4 1828.00 1903.63 24.45 o 6 0 4 346.88 361.72 7.90 o 8 0 4 184.00 193.93 5.71 o -13 1 4 7.77 9.42 1.41 o -11 1 4 38.28 32.17 2.50 o -9 1 4 31.34 40.83 2.60 o -7 1 4 229.90 310.20 5.94 o -5 1 4 1375.17 1810.67 19.27 o -3 1 4 243.64 256.14 4.19 o -1 1 4 61.46 43.68 1.44 o 1 1 4 1359.57 1277.85 15.04 o 3 1 4 301.61 242.35 4.87 o 5 1 4 487.74 496.33 9.51 o 7 1 4 11.91 7.54 1.62 o 9 1 4 144.39 148.08 4.80 o -12 2 4 505.03 485.08 9.20 o -10 2 4 239.42 240.32 6.21 o -8 2 4 2006.98 2263.26 30.45 o -6 2 4 1180.40 1492.16 20.35 o -4 2 4 18259.33 14538.40 74.48 o -2 2 4 365.39 315.77 4.98 o 0 2 4 13539.85 12682.62 227.56 o 2 2 4 70.01 81.54 2.55 o 4 2 4 3244.41 3108.15 34.41 o 6 2 4 42.89 117.74 4.34 o 8 2 4 19.24 17.71 2.01 o -11 3 4 51.46 64.09 3.16 o -9 3 4 13.47 30.82 2.37 o -7 3 4 453.16 514.38 9.68 o -5 3 4 708.95 779.18 11.91 o -3 3 4 41.73 49.69 1.98 o -1 3 4 23.42 31.61 1.60 o 1 3 4 63.75 66.38 2.35 o 3 3 4 15.41 13.78 1.53 o 5 3 4 753.00 744.48 12.82 o 7 3 4 0.52 1.21 1.26 o 9 3 4 179.71 171.39 4.78 o -10 4 4 62.05 77.91 3.76 o -8 4 4 1508.08 1369.22 21.18 o -6 4 4 3.20 4.80 1.13 o -4 4 4 409.38 407.64 7.90 o -2 4 4 62.11 55.77 2.31 o 0 4 4 53.71 51.63 3.46 o 2 4 4 790.54 726.88 11.29 o 4 4 4 25.29 23.23 2.12 o 6 4 4 281.30 320.05 7.26 o 8 4 4 87.32 89.30 3.59 o -11 5 4 477.57 441.02 7.87 o -9 5 4 626.08 565.96 10.50 o -7 5 4 946.78 1005.76 15.60 o -5 5 4 2980.29 3549.77 40.88 o -3 5 4 61.93 58.74 2.80 o -1 5 4 53.25 58.41 2.71 o 1 5 4 32.30 28.02 2.12 o 3 5 4 486.15 470.29 9.22 o 5 5 4 29.57 30.20 2.43 o 7 5 4 287.11 287.79 6.47 o -10 6 4 67.20 62.59 2.74 o -8 6 4 1552.59 1569.15 22.78 o -6 6 4 90.90 96.53 4.20 o -4 6 4 7219.82 8479.51 72.51 o -2 6 4 245.70 289.71 6.55 o 0 6 4 5795.10 6089.13 336.17 o 2 6 4 25.12 20.44 2.23 o 4 6 4 1369.66 1416.41 22.04 o 6 6 4 16.05 13.27 1.75 o -7 7 4 399.62 424.62 8.64 o -5 7 4 187.07 222.89 6.05 o -3 7 4 235.50 282.90 6.82 o -1 7 4 658.62 745.30 13.66 o 1 7 4 27.83 42.52 2.82 o 3 7 4 405.15 424.21 8.90 o 5 7 4 141.15 129.48 4.07 o -6 8 4 126.35 132.29 4.03 o -4 8 4 7.11 5.38 1.46 o -2 8 4 346.61 375.92 8.18 o 0 8 4 8.76 10.08 0.88 o 2 8 4 649.18 659.41 11.44 o -13 1 5 285.14 262.46 5.68 o -11 1 5 0.00 4.49 1.23 o -9 1 5 973.39 1160.78 18.25 o -7 1 5 408.97 490.56 8.54 o -5 1 5 734.89 751.31 10.39 o -3 1 5 765.10 757.00 11.36 o -1 1 5 150.51 120.65 2.62 o 1 1 5 6.09 6.20 0.89 o 3 1 5 103.96 110.73 3.35 o 5 1 5 358.42 377.75 8.00 o 7 1 5 149.28 169.18 5.34 o 9 1 5 116.08 97.94 3.65 o -12 2 5 143.99 122.74 4.26 o -10 2 5 8.23 9.77 1.86 o -8 2 5 0.66 3.46 1.23 o -6 2 5 145.90 149.53 3.77 o -4 2 5 306.14 260.41 4.71 o -2 2 5 1339.27 1065.90 14.72 o 0 2 5 169.85 163.83 2.63 o 2 2 5 1978.95 1927.54 24.17 o 4 2 5 80.87 92.82 3.56 o 6 2 5 211.88 204.13 5.83 o 8 2 5 3.68 4.11 1.33 o -11 3 5 418.48 448.36 9.11 o -9 3 5 101.22 119.86 4.35 o -7 3 5 846.71 1019.09 16.11 o -5 3 5 680.77 607.09 9.45 o -3 3 5 692.31 738.21 11.04 o -1 3 5 228.45 215.22 4.59 o 1 3 5 21.28 20.74 1.60 o 3 3 5 410.51 428.82 7.97 o 5 3 5 222.42 210.72 5.82 o 7 3 5 82.62 82.23 3.79 o -10 4 5 81.82 79.49 3.73 o -8 4 5 53.23 52.64 2.97 o -6 4 5 88.61 87.32 3.53 o -4 4 5 40.66 37.69 2.16 o -2 4 5 111.59 111.03 3.40 o 0 4 5 49.54 48.50 1.99 o 2 4 5 54.03 55.83 2.93 o 4 4 5 31.29 32.00 2.53 o 6 4 5 114.78 101.29 4.18 o 8 4 5 4.32 1.43 1.00 o -11 5 5 97.19 86.61 3.27 o -9 5 5 39.28 37.40 2.60 o -7 5 5 675.04 761.29 13.55 o -5 5 5 168.53 190.18 5.26 o -3 5 5 247.48 296.38 6.81 o -1 5 5 58.00 58.09 2.85 o 1 5 5 205.95 205.04 5.44 o 3 5 5 84.14 93.90 4.00 o 5 5 5 0.32 -0.59 1.30 o 7 5 5 0.96 0.54 1.01 o -10 6 5 77.28 67.22 2.89 o -8 6 5 11.45 25.76 2.31 o -6 6 5 340.13 416.24 9.09 o -4 6 5 80.66 85.26 3.87 o -2 6 5 1773.96 1946.87 25.39 o 0 6 5 9.28 7.33 1.17 o 2 6 5 311.67 326.25 7.39 o 4 6 5 19.51 19.98 2.17 o 6 6 5 50.12 59.71 2.75 o -7 7 5 3.06 2.85 1.28 o -5 7 5 940.65 1040.62 16.05 o -3 7 5 43.81 50.79 3.08 o -1 7 5 34.23 35.72 2.72 o 1 7 5 186.95 168.82 5.29 o 3 7 5 0.01 0.00 0.95 o -6 8 5 64.13 61.30 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