#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205784.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_2205784_Fobs loop_ _publ_author_name 'Arulsamy, Navamoney' 'Bohle, D. Scott' _publ_section_title ; Disodium 3-oxobutane-2,2-diylbis(diazeniumdiolate) dihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m838 _journal_page_last m840 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.620 _cell_angle_beta 103.420 _cell_angle_gamma 96.890 _cell_length_a 6.6250 _cell_length_b 8.5250 _cell_length_c 9.8210 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file om6232Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\NA106 in P-1; some H located' _shelx_refln_list_code 4 _shelx_f_calc_maximum 59.42 _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 0 279.52 357.58 2.23 o 2 0 0 45.05 61.94 2.00 o 3 0 0 777.66 782.22 8.21 o 4 0 0 51.57 53.63 1.78 o 5 0 0 59.03 64.72 2.20 o 6 0 0 21.49 22.59 0.76 o 7 0 0 100.16 97.74 3.49 o -7 1 0 14.03 16.23 0.62 o -6 1 0 91.36 92.32 3.34 o -5 1 0 177.04 186.91 5.64 o -4 1 0 330.80 326.44 6.23 o -3 1 0 42.28 47.72 1.54 o -2 1 0 529.36 500.31 5.23 o -1 1 0 1212.49 1060.66 4.11 o 0 1 0 104.65 86.76 0.98 o 1 1 0 603.80 531.71 3.39 o 2 1 0 798.52 739.43 6.78 o 3 1 0 371.83 369.65 5.89 o 4 1 0 4.66 6.93 0.32 o 5 1 0 348.10 343.01 7.72 o 6 1 0 1.28 0.61 0.32 o 7 1 0 8.35 7.30 0.50 o -7 2 0 3.25 2.77 0.39 o -6 2 0 55.67 59.00 2.08 o -5 2 0 13.47 15.99 0.66 o -4 2 0 111.55 103.80 3.67 o -3 2 0 103.92 106.60 3.15 o -1 2 0 124.93 140.75 1.80 o 1 2 0 173.81 174.83 2.18 o 2 2 0 117.00 95.18 2.77 o 3 2 0 546.08 621.41 8.09 o 4 2 0 24.04 19.98 0.91 o 5 2 0 264.69 269.96 6.87 o 6 2 0 88.24 86.96 3.18 o 7 2 0 0.08 0.68 0.35 o -7 3 0 7.86 6.83 0.47 o -6 3 0 519.53 499.20 10.56 o -5 3 0 154.88 159.56 5.23 o -4 3 0 288.61 281.56 6.10 o -3 3 0 24.53 32.36 1.31 o -2 3 0 815.60 752.84 7.72 o -1 3 0 729.66 660.85 9.43 o 0 3 0 1063.94 1070.42 9.51 o 1 3 0 374.73 383.04 12.59 o 2 3 0 5.60 3.55 0.24 o 3 3 0 122.78 141.88 4.24 o 4 3 0 7.14 8.61 0.39 o 5 3 0 309.58 299.44 7.97 o 6 3 0 0.97 0.37 0.34 o -7 4 0 144.48 140.10 6.77 o -6 4 0 15.13 14.60 0.56 o -5 4 0 39.99 40.93 1.78 o -4 4 0 240.45 226.38 5.76 o -3 4 0 541.89 543.78 7.84 o -2 4 0 183.62 218.75 4.59 o -1 4 0 965.13 1017.40 6.81 o 0 4 0 5.55 2.26 0.24 o 1 4 0 194.07 206.35 5.45 o 2 4 0 166.02 163.63 4.42 o 3 4 0 5.68 4.03 0.32 o 4 4 0 28.56 25.31 1.06 o 5 4 0 95.70 99.20 3.30 o 6 4 0 46.77 44.86 1.84 o -7 5 0 1.90 2.14 0.38 o -6 5 0 13.22 15.00 0.64 o -5 5 0 21.00 22.64 1.05 o -4 5 0 76.65 76.54 2.48 o -3 5 0 36.16 44.04 1.66 o -2 5 0 265.17 278.79 5.87 o -1 5 0 51.47 52.04 1.70 o 0 5 0 16.09 7.96 0.33 o 1 5 0 48.18 49.05 1.25 o 2 5 0 21.96 18.33 0.80 o 3 5 0 339.50 360.58 7.74 o 4 5 0 3.17 4.37 0.40 o 5 5 0 11.04 9.19 0.52 o 6 5 0 25.86 25.15 0.95 o -6 6 0 99.73 112.18 3.98 o -5 6 0 107.71 100.81 3.41 o -4 6 0 230.99 230.05 6.78 o -3 6 0 24.95 27.36 1.17 o -2 6 0 179.96 159.76 4.82 o -1 6 0 337.42 311.93 9.57 o 0 6 0 13.37 17.33 0.42 o 1 6 0 1.98 0.72 0.19 o 2 6 0 57.57 64.83 2.35 o 3 6 0 6.73 5.88 0.43 o 4 6 0 95.19 107.83 3.46 o 5 6 0 39.13 34.91 1.84 o -6 7 0 21.91 19.70 0.85 o -5 7 0 28.68 25.06 0.96 o -4 7 0 0.68 0.14 0.28 o -3 7 0 3.73 4.42 0.35 o -2 7 0 10.80 14.44 0.52 o -1 7 0 14.34 22.26 0.71 o 0 7 0 57.06 59.00 1.61 o 1 7 0 369.99 393.51 9.48 o 2 7 0 325.69 342.11 8.48 o 3 7 0 223.51 249.93 7.67 o 4 7 0 0.02 0.27 0.36 o -5 8 0 6.61 7.21 0.50 o -4 8 0 4.60 5.58 0.45 o -3 8 0 203.17 175.59 6.39 o -2 8 0 351.27 368.55 8.74 o -1 8 0 21.78 17.17 0.49 o 0 8 0 7.73 7.28 0.31 o 1 8 0 36.56 33.02 1.24 o 2 8 0 14.59 20.99 0.74 o 3 8 0 12.50 11.64 0.57 o -4 9 0 1.85 0.60 0.36 o -3 9 0 4.70 5.37 0.47 o -2 9 0 0.32 1.39 0.34 o -1 9 0 0.36 0.46 0.28 o 0 9 0 97.00 91.00 4.97 o 1 9 0 37.12 40.25 1.08 o 2 9 0 20.50 23.52 0.78 o -2 10 0 97.26 108.85 4.04 o -1 10 0 33.44 28.96 1.02 o 0 10 0 0.91 0.33 0.26 o 0 -10 1 1.75 3.27 0.39 o 1 -10 1 4.74 7.06 0.71 o 2 -10 1 33.08 38.85 1.77 o -2 -9 1 9.51 7.32 0.53 o -1 -9 1 12.37 13.02 0.54 o 0 -9 1 88.88 77.85 1.99 o 1 -9 1 38.96 41.47 1.32 o 2 -9 1 3.69 2.99 0.40 o 3 -9 1 29.15 26.22 1.00 o 4 -9 1 0.13 0.61 0.37 o -3 -8 1 133.88 122.23 4.36 o -2 -8 1 8.73 10.03 0.52 o -1 -8 1 32.04 24.74 0.62 o 0 -8 1 0.54 0.46 0.20 o 1 -8 1 26.09 19.30 0.58 o 2 -8 1 17.77 18.42 1.08 o 3 -8 1 215.45 195.76 6.87 o 4 -8 1 134.12 127.91 6.22 o 5 -8 1 42.33 41.92 1.46 o -4 -7 1 10.19 8.02 0.52 o -3 -7 1 17.12 19.09 0.79 o -2 -7 1 41.17 37.71 1.72 o -1 -7 1 182.31 192.43 7.53 o 0 -7 1 45.59 53.42 1.78 o 1 -7 1 6.78 6.49 0.66 o 2 -7 1 230.71 230.44 6.48 o 3 -7 1 453.61 444.04 9.22 o 4 -7 1 51.70 52.98 2.10 o 5 -7 1 4.34 3.15 0.41 o 6 -7 1 34.42 32.51 1.44 o -5 -6 1 86.42 90.58 3.28 o -4 -6 1 1.64 2.94 0.39 o -3 -6 1 99.48 97.94 3.30 o -2 -6 1 27.11 25.94 1.31 o -1 -6 1 0.65 1.34 0.17 o 0 -6 1 83.16 72.54 2.46 o 1 -6 1 9.24 11.82 0.33 o 2 -6 1 14.61 11.78 0.40 o 3 -6 1 25.34 24.08 0.96 o 4 -6 1 296.77 307.83 7.77 o 5 -6 1 0.85 0.93 0.30 o 6 -6 1 93.83 91.54 3.13 o -6 -5 1 17.15 17.07 0.72 o -5 -5 1 18.52 17.99 0.63 o -4 -5 1 179.91 188.97 5.99 o -3 -5 1 87.89 77.12 2.64 o -2 -5 1 394.28 390.58 7.37 o -1 -5 1 317.84 323.49 10.69 o 0 -5 1 16.53 18.34 0.49 o 1 -5 1 418.17 444.86 4.95 o 2 -5 1 3.40 6.49 0.30 o 3 -5 1 7.71 11.37 0.39 o 4 -5 1 0.76 0.93 0.25 o 5 -5 1 67.06 63.92 2.37 o 6 -5 1 11.31 8.06 0.48 o -6 -4 1 8.40 6.38 0.48 o -5 -4 1 173.10 182.14 6.38 o -4 -4 1 2.14 1.50 0.30 o -3 -4 1 608.10 598.09 9.09 o -2 -4 1 1399.00 1409.76 12.32 o -1 -4 1 85.70 89.04 3.61 o 0 -4 1 506.31 516.44 9.46 o 1 -4 1 1763.70 1782.53 38.25 o 2 -4 1 74.53 71.37 2.83 o 3 -4 1 4.18 6.45 0.31 o 4 -4 1 245.44 258.77 6.31 o 5 -4 1 5.81 5.96 0.39 o 6 -4 1 0.41 0.29 0.29 o 7 -4 1 21.65 20.94 1.02 o -7 -3 1 7.91 8.08 0.53 o -6 -3 1 1.30 1.19 0.35 o -5 -3 1 40.25 51.89 1.97 o -4 -3 1 2.88 2.14 0.29 o -3 -3 1 41.22 42.36 1.59 o -2 -3 1 1149.30 1089.27 9.78 o -1 -3 1 1116.80 1175.86 17.17 o 1 -3 1 166.72 143.11 2.24 o 2 -3 1 651.57 660.29 7.34 o 3 -3 1 478.62 463.18 6.90 o 4 -3 1 1351.35 1353.79 13.28 o 5 -3 1 1.11 1.12 0.28 o 6 -3 1 101.58 107.66 5.11 o 7 -3 1 2.46 3.56 0.46 o -7 -2 1 15.11 18.03 0.66 o -6 -2 1 59.62 62.99 2.38 o -5 -2 1 35.78 40.59 1.74 o -4 -2 1 100.17 84.08 3.72 o -3 -2 1 268.99 219.29 4.83 o -2 -2 1 2.25 7.29 0.34 o -1 -2 1 872.80 822.16 9.05 o 1 -2 1 348.19 294.32 2.75 o 2 -2 1 107.00 88.29 2.62 o 3 -2 1 292.85 374.01 5.93 o 4 -2 1 14.00 9.25 0.36 o 5 -2 1 20.49 19.38 0.78 o 6 -2 1 0.13 0.71 0.33 o 7 -2 1 1.78 1.87 0.38 o -7 -1 1 4.18 3.93 0.43 o -6 -1 1 0.24 -0.23 0.30 o -5 -1 1 13.19 13.03 0.46 o -4 -1 1 148.85 152.86 4.39 o -3 -1 1 225.71 197.24 4.32 o -1 -1 1 118.90 101.57 2.28 o 1 -1 1 8.72 16.20 0.71 o 2 -1 1 70.47 91.85 2.51 o 3 -1 1 69.71 62.56 2.63 o 4 -1 1 4.06 5.63 0.30 o 5 -1 1 264.12 250.97 6.57 o 6 -1 1 135.90 133.33 5.67 o 7 -1 1 6.13 5.29 0.46 o -7 0 1 31.08 33.26 1.23 o -6 0 1 805.42 836.88 12.94 o -5 0 1 201.21 203.03 5.49 o -4 0 1 132.87 125.13 3.97 o -3 0 1 449.86 470.62 6.27 o -1 0 1 648.33 778.32 5.67 o 0 0 1 594.16 722.19 2.57 o 2 0 1 538.00 520.60 5.60 o 3 0 1 2263.21 2187.40 14.08 o 4 0 1 138.62 156.87 4.53 o 5 0 1 332.95 311.76 7.24 o 6 0 1 267.92 272.84 7.72 o 7 0 1 2.04 2.79 0.42 o -7 1 1 74.81 74.73 2.73 o -6 1 1 17.19 17.06 0.56 o -5 1 1 252.42 269.44 6.45 o -4 1 1 55.82 52.60 1.87 o -3 1 1 2134.03 2054.38 12.98 o -2 1 1 75.03 48.05 1.79 o -1 1 1 1275.74 1144.55 4.38 o 0 1 1 516.15 442.43 4.73 o 1 1 1 467.34 462.05 3.25 o 2 1 1 90.81 103.37 2.73 o 3 1 1 78.06 81.75 2.97 o 4 1 1 8.50 10.18 0.38 o 5 1 1 449.51 437.73 8.77 o 6 1 1 99.58 98.57 3.35 o 7 1 1 4.64 3.48 0.45 o -7 2 1 23.55 22.77 0.88 o -6 2 1 142.90 139.30 5.54 o -5 2 1 111.43 118.77 4.47 o -4 2 1 0.81 4.27 0.27 o -3 2 1 440.69 518.68 6.84 o -2 2 1 26.84 42.86 1.71 o -1 2 1 68.11 61.78 1.27 o 0 2 1 36.22 33.64 1.03 o 1 2 1 1809.72 1593.97 13.83 o 2 2 1 33.79 45.07 2.08 o 3 2 1 603.40 559.59 8.05 o 4 2 1 45.83 47.55 1.83 o 5 2 1 2.67 3.09 0.37 o 6 2 1 160.92 149.25 6.37 o 7 2 1 71.63 65.95 2.65 o -7 3 1 7.73 7.59 0.49 o -6 3 1 177.02 175.29 6.15 o -5 3 1 145.42 168.73 5.23 o -4 3 1 37.50 43.27 1.59 o -3 3 1 369.41 393.62 6.36 o -2 3 1 868.31 923.08 8.54 o -1 3 1 1882.78 1774.75 7.72 o 0 3 1 205.41 230.93 3.87 o 1 3 1 0.27 0.43 0.10 o 2 3 1 40.56 40.30 1.43 o 3 3 1 392.27 372.81 7.04 o 4 3 1 19.33 21.70 1.00 o 5 3 1 7.33 3.92 0.40 o 6 3 1 25.01 21.06 0.92 o -7 4 1 33.69 30.22 1.22 o -6 4 1 2.34 2.48 0.35 o -5 4 1 3.73 4.28 0.33 o -4 4 1 297.05 273.48 6.30 o -3 4 1 11.74 14.52 0.41 o -2 4 1 127.93 140.76 3.75 o -1 4 1 1797.72 1747.55 25.07 o 0 4 1 40.99 45.67 1.21 o 1 4 1 223.64 222.26 3.44 o 2 4 1 78.33 71.51 3.24 o 3 4 1 116.13 126.72 4.50 o 4 4 1 1.52 0.32 0.28 o 5 4 1 1.00 1.79 0.36 o 6 4 1 14.29 15.00 0.63 o -7 5 1 9.71 6.39 0.47 o -6 5 1 0.01 -0.14 0.32 o -5 5 1 42.86 41.49 1.65 o -4 5 1 29.62 29.83 1.19 o -3 5 1 194.10 203.24 5.53 o -2 5 1 181.74 177.99 4.73 o -1 5 1 334.80 331.53 4.27 o 0 5 1 601.01 628.62 7.77 o 1 5 1 540.25 518.87 5.58 o 2 5 1 7.13 6.02 0.34 o 3 5 1 14.11 6.99 0.41 o 4 5 1 120.91 119.62 5.37 o 5 5 1 18.66 14.58 0.71 o -6 6 1 13.36 10.65 0.56 o -5 6 1 0.07 1.15 0.32 o -4 6 1 82.29 87.52 2.71 o -3 6 1 17.77 18.69 0.59 o -2 6 1 32.47 37.10 1.28 o -1 6 1 717.72 775.69 19.06 o 0 6 1 502.63 462.40 5.73 o 1 6 1 165.17 179.13 3.81 o 2 6 1 77.00 92.88 3.00 o 3 6 1 131.00 141.79 5.51 o 4 6 1 0.35 0.35 0.34 o 5 6 1 22.56 27.73 1.06 o -6 7 1 3.47 2.76 0.45 o -5 7 1 184.16 176.88 6.79 o -4 7 1 158.05 158.57 6.06 o -3 7 1 76.57 80.48 2.84 o -2 7 1 26.64 27.69 1.24 o -1 7 1 33.81 35.81 1.24 o 0 7 1 75.43 85.04 3.32 o 1 7 1 105.67 122.75 3.44 o 2 7 1 209.09 198.31 6.68 o 3 7 1 57.53 47.97 1.84 o 4 7 1 2.00 1.39 0.40 o -5 8 1 20.69 19.37 0.68 o -4 8 1 7.07 7.25 0.47 o -3 8 1 84.35 92.32 3.17 o -2 8 1 60.98 67.10 2.57 o -1 8 1 190.87 208.98 4.69 o 0 8 1 4.18 3.00 0.51 o 1 8 1 181.60 171.79 4.51 o 2 8 1 72.19 61.07 2.47 o 3 8 1 0.38 0.03 0.33 o -4 9 1 0.01 0.04 0.36 o -3 9 1 120.35 117.41 3.94 o -2 9 1 7.82 10.87 0.53 o -1 9 1 65.04 71.02 1.89 o 0 9 1 52.42 59.15 1.64 o 1 9 1 0.41 0.39 0.23 o 2 9 1 0.10 0.41 0.36 o -1 10 1 2.43 4.14 0.33 o 0 -10 2 9.93 13.02 0.83 o 1 -10 2 20.26 22.68 1.73 o -2 -9 2 1.72 1.03 0.39 o -1 -9 2 122.80 127.60 5.76 o 0 -9 2 7.95 9.45 0.36 o 1 -9 2 13.51 14.46 0.42 o 2 -9 2 2.13 1.83 0.35 o 3 -9 2 53.06 45.45 2.01 o -4 -8 2 8.09 7.66 0.58 o -3 -8 2 87.91 80.75 3.17 o -2 -8 2 52.04 51.46 2.10 o -1 -8 2 9.65 9.68 0.35 o 0 -8 2 250.46 244.78 6.33 o 1 -8 2 0.92 1.12 0.21 o 2 -8 2 22.82 25.05 0.80 o 3 -8 2 38.18 39.16 1.75 o 4 -8 2 3.03 2.47 0.39 o 5 -8 2 3.17 2.85 0.41 o -4 -7 2 5.41 7.14 0.54 o -3 -7 2 217.21 217.81 7.16 o -2 -7 2 0.00 0.71 0.31 o -1 -7 2 22.76 21.48 0.74 o 0 -7 2 54.28 59.20 1.58 o 1 -7 2 140.57 136.02 3.58 o 2 -7 2 703.42 664.56 10.99 o 3 -7 2 6.42 5.62 0.41 o 4 -7 2 134.45 131.24 5.79 o 5 -7 2 90.46 88.66 2.98 o -5 -6 2 27.81 29.76 1.24 o -4 -6 2 3.73 2.72 0.39 o -3 -6 2 26.92 29.15 1.32 o -2 -6 2 324.98 310.04 7.30 o -1 -6 2 38.63 46.40 1.47 o 0 -6 2 0.08 0.54 0.22 o 1 -6 2 146.37 160.70 3.47 o 2 -6 2 32.14 32.18 1.24 o 3 -6 2 61.17 64.04 2.20 o 4 -6 2 37.64 40.72 1.62 o 5 -6 2 16.40 19.39 0.63 o 6 -6 2 0.06 0.22 0.41 o -6 -5 2 44.68 51.89 2.18 o -5 -5 2 9.23 5.81 0.47 o -4 -5 2 10.30 10.25 0.56 o -3 -5 2 10.64 11.03 0.45 o -2 -5 2 17.26 14.29 0.52 o -1 -5 2 154.09 159.16 4.83 o 0 -5 2 65.71 86.61 2.36 o 1 -5 2 7.16 5.99 0.20 o 2 -5 2 0.38 0.12 0.18 o 3 -5 2 49.45 50.53 1.80 o 4 -5 2 152.53 168.12 5.44 o 5 -5 2 44.70 48.19 1.77 o 6 -5 2 13.70 11.29 0.57 o -6 -4 2 49.31 45.76 1.76 o -5 -4 2 388.41 381.45 8.96 o -4 -4 2 68.84 80.54 2.82 o -3 -4 2 1.80 3.80 0.30 o -2 -4 2 1286.57 1235.16 11.80 o -1 -4 2 70.18 73.83 1.97 o 0 -4 2 244.50 230.39 8.57 o 1 -4 2 2351.30 2290.95 18.98 o 2 -4 2 554.63 555.42 7.71 o 3 -4 2 10.48 12.61 0.43 o 4 -4 2 0.13 0.81 0.26 o 5 -4 2 121.76 118.98 5.04 o 6 -4 2 20.44 23.59 0.72 o -7 -3 2 21.18 24.35 0.93 o -6 -3 2 67.08 68.21 2.61 o -5 -3 2 70.62 80.77 2.84 o -4 -3 2 16.64 15.52 0.59 o -3 -3 2 167.00 186.31 4.78 o -2 -3 2 2232.30 2221.46 14.12 o -1 -3 2 9.20 12.76 0.59 o 0 -3 2 11.26 19.40 0.86 o 1 -3 2 285.95 336.64 3.60 o 2 -3 2 3.52 3.81 0.22 o 3 -3 2 1699.26 1759.43 14.00 o 4 -3 2 95.00 105.41 4.16 o 5 -3 2 93.51 89.32 2.97 o 6 -3 2 103.40 102.71 3.56 o 7 -3 2 31.51 29.23 1.41 o -7 -2 2 1.02 0.41 0.33 o -6 -2 2 15.59 20.77 0.63 o -5 -2 2 112.58 105.92 4.58 o -4 -2 2 142.14 123.91 4.29 o -3 -2 2 134.80 155.01 4.15 o -2 -2 2 1510.16 1559.18 10.71 o 0 -2 2 1183.32 939.84 11.88 o 1 -2 2 302.70 245.39 2.77 o 2 -2 2 1286.00 1209.48 10.04 o 3 -2 2 6.88 17.09 0.64 o 4 -2 2 189.68 171.06 5.04 o 5 -2 2 120.91 115.97 4.64 o 6 -2 2 19.46 19.37 0.83 o 7 -2 2 7.48 8.46 0.53 o -7 -1 2 3.79 4.50 0.43 o -6 -1 2 22.04 21.03 0.71 o -5 -1 2 154.67 144.04 4.94 o -4 -1 2 94.38 105.41 3.67 o -3 -1 2 485.60 483.57 6.55 o 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