#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/56/2205660.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_2205660_Fobs loop_ _publ_author_name 'Arulsamy, Navamoney' 'Bohle, D. Scott' _publ_section_title ; Tripotassium carboxylatomethylenebis(diazeniumdiolate) 2.5-hydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m930 _journal_page_last m932 _journal_volume 61 _journal_year 2005 _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 100.642 _cell_angle_gamma 90.000 _cell_length_a 28.8309 _cell_length_b 9.3063 _cell_length_c 8.6456 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bv6018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' na104p in C2/c; H located; psi corrected' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.86 _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 0 218.86 167.98 14.39 o 6 0 0 13000.28 12673.90 297.10 o 12 0 0 29770.59 28812.25 630.38 o 14 0 0 2561.22 3010.67 120.90 o 16 0 0 17287.26 18383.76 620.10 o 18 0 0 7728.31 7998.86 282.50 o 20 0 0 76312.57 79247.36 1377.96 o 22 0 0 1394.22 1854.15 69.49 o 24 0 0 15.37 23.23 38.65 o 26 0 0 1034.98 1044.27 62.92 o 28 0 0 5449.18 5518.44 212.80 o 30 0 0 4326.24 4353.07 156.05 o 32 0 0 1305.38 1288.53 83.27 o 1 1 0 1606.54 1747.06 27.32 o 3 1 0 9229.65 9918.67 446.57 o 5 1 0 408.49 402.31 17.89 o 7 1 0 1028.00 1511.08 40.40 o 9 1 0 5757.04 5071.40 112.23 o 11 1 0 61366.74 59979.32 1268.89 o 13 1 0 363.79 346.31 29.20 o 15 1 0 3207.35 3743.01 91.77 o 17 1 0 5482.34 5399.64 145.88 o 19 1 0 1706.58 2037.09 46.01 o 21 1 0 2168.32 2299.85 60.70 o 23 1 0 8.03 73.61 49.55 o 25 1 0 5548.73 5615.41 193.17 o 27 1 0 12.82 76.66 51.40 o 29 1 0 226.00 316.78 41.74 o 31 1 0 2244.76 2414.97 82.14 o 33 1 0 49.21 100.95 39.25 o 0 2 0 80798.94 73998.47 678.29 o 2 2 0 7176.09 7088.23 234.80 o 4 2 0 2864.16 3071.74 92.52 o 6 2 0 49216.33 47546.36 624.83 o 8 2 0 5493.10 5303.79 178.88 o 10 2 0 27974.89 30156.29 625.86 o 12 2 0 1118.57 1619.34 47.91 o 14 2 0 418.58 516.07 37.21 o 16 2 0 665.77 870.53 46.26 o 18 2 0 6946.32 6329.14 241.59 o 20 2 0 1810.31 1723.59 76.69 o 22 2 0 538.26 455.21 49.96 o 24 2 0 1142.91 1282.15 67.44 o 26 2 0 4958.44 5299.88 191.42 o 28 2 0 3173.12 3261.92 121.92 o 30 2 0 1141.37 1227.87 76.49 o 32 2 0 8.01 48.11 52.43 o 1 3 0 4952.79 4813.85 160.68 o 3 3 0 292.32 193.06 23.03 o 5 3 0 463.23 548.35 28.37 o 7 3 0 383.70 450.89 26.32 o 9 3 0 3091.70 2845.98 102.19 o 11 3 0 28023.70 28710.68 687.95 o 13 3 0 411.71 197.38 30.64 o 15 3 0 3048.84 2794.58 105.89 o 17 3 0 1684.83 1618.32 64.56 o 19 3 0 1421.45 1529.29 64.97 o 21 3 0 5160.80 5316.33 203.55 o 23 3 0 39.24 84.71 50.99 o 25 3 0 3023.71 3054.67 104.04 o 27 3 0 234.07 241.38 53.66 o 29 3 0 75.99 137.34 57.77 o 31 3 0 1130.34 1202.17 82.45 o 0 4 0 53182.12 50077.76 797.34 o 2 4 0 15346.46 14785.67 461.79 o 4 4 0 21431.27 21388.88 558.01 o 6 4 0 38236.16 36036.80 720.23 o 8 4 0 3763.18 3352.80 113.49 o 10 4 0 35285.11 32733.75 729.08 o 12 4 0 4544.25 4192.08 157.70 o 16 4 0 932.96 954.83 51.61 o 18 4 0 22782.65 22895.76 806.79 o 20 4 0 4352.89 4413.72 152.97 o 22 4 0 1095.49 954.83 63.53 o 24 4 0 2457.29 2602.75 158.32 o 26 4 0 7678.33 7679.76 303.06 o 28 4 0 2827.69 2901.70 106.50 o 30 4 0 4874.82 5259.79 278.59 o 1 5 0 9942.50 10968.37 321.74 o 3 5 0 1867.54 1870.59 51.81 o 5 5 0 3251.46 2946.94 108.77 o 7 5 0 24189.39 25491.32 700.70 o 9 5 0 705.37 723.94 42.77 o 11 5 0 8130.29 8314.05 282.91 o 13 5 0 7400.12 7534.81 263.59 o 15 5 0 2087.80 2077.23 75.66 o 17 5 0 220.14 174.35 40.30 o 19 5 0 5663.50 5752.00 213.01 o 21 5 0 506.58 509.90 52.84 o 23 5 0 109.64 133.23 47.08 o 25 5 0 559.68 524.91 57.57 o 27 5 0 832.38 806.59 72.37 o 29 5 0 1479.68 1272.49 85.12 o 0 6 0 10417.54 10852.24 352.41 o 2 6 0 4716.29 4985.30 204.37 o 4 6 0 8970.36 8521.09 311.70 o 6 6 0 5.02 -21.18 32.90 o 8 6 0 25735.46 25901.50 800.21 o 10 6 0 2701.79 2657.24 89.85 o 12 6 0 9955.21 9760.89 340.07 o 14 6 0 12.60 16.65 39.06 o 16 6 0 1895.56 1860.52 91.70 o 18 6 0 1122.70 973.75 59.63 o 20 6 0 869.93 846.89 61.89 o 22 6 0 2505.44 2536.96 123.36 o 24 6 0 5040.41 5066.52 249.60 o 26 6 0 1767.10 1775.60 90.05 o 28 6 0 6081.82 5980.64 205.81 o 1 7 0 5504.88 6281.72 317.76 o 3 7 0 771.84 887.19 54.49 o 5 7 0 879.36 1009.11 57.77 o 7 7 0 6029.04 6275.27 237.27 o 9 7 0 495.25 447.60 47.91 o 11 7 0 2895.80 2732.28 91.70 o 13 7 0 3445.27 4219.84 182.99 o 15 7 0 353.36 345.42 47.08 o 17 7 0 322.12 409.15 49.14 o 19 7 0 6180.86 5295.97 247.96 o 21 7 0 166.30 135.29 47.70 o 23 7 0 9.06 11.93 45.03 o 25 7 0 5.99 -46.26 46.26 o 0 8 0 11704.69 11194.78 381.40 o 2 8 0 5497.43 5810.19 220.82 o 4 8 0 1937.79 2234.51 79.36 o 6 8 0 3391.88 3179.48 127.89 o 8 8 0 343.52 274.07 49.55 o 10 8 0 90.18 104.86 41.94 o 12 8 0 208.33 299.16 50.58 o 14 8 0 5482.95 5365.47 226.78 o 16 8 0 133.77 115.55 48.32 o 18 8 0 484.31 534.16 59.42 o 20 8 0 147.76 167.57 67.03 o 22 8 0 3935.09 3736.25 166.75 o 1 9 0 1988.73 2154.34 59.57 o 3 9 0 3924.23 4108.19 155.23 o 5 9 0 145.21 142.28 47.49 o 7 9 0 3.38 -35.36 48.93 o 9 9 0 443.50 426.84 59.42 o 11 9 0 4951.37 5083.38 180.93 o 13 9 0 729.05 759.09 65.79 o 15 9 0 1530.18 1214.30 78.95 o 17 9 0 2585.23 2685.61 109.38 o 19 9 0 2431.17 2415.04 98.28 o 0 10 0 357.16 404.01 59.63 o 2 10 0 4657.17 4512.00 247.14 o 4 10 0 0.91 53.25 48.52 o 6 10 0 188.90 157.29 53.46 o 8 10 0 1697.50 1869.77 89.64 o 10 10 0 1719.24 1663.76 87.59 o 12 10 0 18.82 79.98 51.40 o 14 10 0 99.48 120.07 59.83 o 1 11 0 860.11 903.93 159.86 o 3 11 0 216.48 180.93 59.21 o -33 1 1 468.50 437.11 46.97 o -31 1 1 1686.82 1576.43 58.96 o -29 1 1 2547.96 2370.78 69.79 o -27 1 1 29.77 68.91 33.12 o -25 1 1 2649.21 2907.06 72.93 o -23 1 1 8854.27 9571.21 264.86 o -21 1 1 264.88 180.00 29.15 o -19 1 1 300.88 442.05 31.04 o -17 1 1 23619.63 23857.06 495.29 o -15 1 1 3002.12 3071.37 72.49 o -13 1 1 7591.36 7449.65 196.46 o -11 1 1 95.49 254.03 59.01 o -9 1 1 2896.80 2886.72 161.81 o -7 1 1 6916.76 7469.51 191.56 o -5 1 1 11715.78 10297.08 288.26 o -3 1 1 3040.88 3657.49 197.59 o -1 1 1 3555.59 3735.12 71.79 o 1 1 1 399.49 483.15 10.89 o 3 1 1 0.30 5.09 8.84 o 5 1 1 6454.31 6272.78 188.95 o 7 1 1 8984.11 9327.96 217.77 o 9 1 1 52552.69 51946.03 539.35 o 11 1 1 3639.89 3232.12 108.05 o 13 1 1 1401.70 1875.52 40.02 o 15 1 1 643.57 799.31 55.41 o 17 1 1 12867.98 14804.07 829.92 o 19 1 1 823.71 756.33 34.36 o 21 1 1 3017.37 3168.32 139.50 o 23 1 1 7573.45 7416.78 343.15 o 25 1 1 1130.95 910.91 59.21 o 27 1 1 290.08 486.33 46.98 o 29 1 1 3678.92 4096.44 142.39 o 31 1 1 1431.65 1539.98 60.74 o -32 2 1 1.33 47.08 53.25 o -30 2 1 4.48 77.72 51.20 o -28 2 1 2804.39 3061.25 143.72 o -26 2 1 8587.04 8741.71 354.87 o -24 2 1 2044.97 2201.41 77.72 o -22 2 1 6106.95 5966.66 243.44 o -20 2 1 7.32 23.23 39.27 o -18 2 1 400.66 462.61 41.94 o -16 2 1 5975.79 5789.84 231.92 o -14 2 1 94.75 235.62 30.43 o -12 2 1 3853.97 3272.82 122.33 o -10 2 1 25176.13 25087.51 562.74 o -8 2 1 108372.77 108783.12 1034.19 o -6 2 1 114146.05 107848.24 939.41 o -4 2 1 5249.76 5401.04 223.08 o -2 2 1 371.07 349.53 21.38 o 0 2 1 4089.57 3267.17 288.05 o 2 2 1 3379.48 3859.62 136.11 o 4 2 1 1417.09 1208.75 35.16 o 6 2 1 3.08 126.24 23.85 o 10 2 1 20940.99 21382.71 589.06 o 12 2 1 57190.38 56856.98 971.89 o 14 2 1 2340.31 2936.86 136.73 o 16 2 1 2034.04 2277.49 100.13 o 18 2 1 2167.46 2313.06 72.17 o 20 2 1 6448.62 7034.77 304.30 o 22 2 1 3789.42 3946.38 150.71 o 24 2 1 4615.98 4677.92 182.17 o 26 2 1 31.62 144.54 46.06 o 28 2 1 2323.83 2350.68 92.52 o 30 2 1 7475.52 7957.32 306.56 o 32 2 1 1367.27 1422.79 86.15 o -31 3 1 539.83 634.29 71.14 o -29 3 1 658.55 558.22 67.03 o -27 3 1 2382.80 2375.77 91.29 o -25 3 1 4743.86 4330.04 178.88 o -23 3 1 1017.09 1017.54 62.09 o -21 3 1 978.15 1031.93 59.42 o -19 3 1 20901.52 21341.59 783.15 o -17 3 1 313.20 370.50 44.00 o -15 3 1 1534.51 1509.76 70.73 o -13 3 1 6323.67 6339.01 237.06 o -11 3 1 9530.95 9285.12 387.15 o -9 3 1 10460.99 11563.22 411.42 o -7 3 1 14438.47 12258.79 389.42 o -5 3 1 8327.23 8097.55 301.01 o -1 3 1 15274.10 13410.49 968.91 o 1 3 1 21680.16 18811.95 533.24 o 3 3 1 2405.90 2083.60 71.76 o 5 3 1 39441.92 38314.28 697.41 o 7 3 1 995.77 858.20 35.36 o 9 3 1 11601.67 12569.66 441.43 o 11 3 1 13063.88 12536.35 508.87 o 13 3 1 4217.50 5110.72 169.21 o 15 3 1 11172.22 11330.89 537.45 o 17 3 1 396.83 429.10 45.85 o 19 3 1 10483.67 11068.74 405.66 o 21 3 1 67.44 92.32 42.15 o 23 3 1 220.63 260.09 50.99 o 25 3 1 1764.73 1864.84 81.01 o 27 3 1 9112.13 10127.48 412.44 o 29 3 1 80.10 216.91 55.31 o 31 3 1 429.93 424.99 67.64 o -30 4 1 246.28 400.52 109.79 o -28 4 1 336.21 386.95 60.04 o -26 4 1 908.29 1198.06 71.34 o -24 4 1 5222.63 5012.65 227.19 o -22 4 1 498.01 450.27 49.96 o -20 4 1 6.25 80.80 41.74 o -18 4 1 2285.80 2390.57 100.54 o -16 4 1 17658.70 16547.09 641.49 o -14 4 1 13059.28 11837.50 515.04 o -12 4 1 8815.36 9483.74 320.95 o -10 4 1 364.98 324.24 30.64 o -8 4 1 78.48 14.60 23.44 o -6 4 1 1961.71 2044.74 88.82 o -4 4 1 8621.25 8828.88 377.90 o -2 4 1 2967.38 3020.95 105.27 o 0 4 1 19295.94 19314.69 378.62 o 2 4 1 24979.81 25046.59 635.94 o 4 4 1 11979.03 10608.19 410.18 o 6 4 1 4858.69 5055.21 177.44 o 8 4 1 296.88 244.05 31.87 o 10 4 1 3.50 10.69 26.11 o 12 4 1 518.85 692.68 40.30 o 14 4 1 3946.95 3815.82 155.03 o 16 4 1 92.96 142.90 38.45 o 18 4 1 5725.00 6457.85 221.44 o 20 4 1 13322.01 14324.29 460.14 o 22 4 1 8920.63 9146.54 372.56 o 24 4 1 232.89 363.30 54.49 o 26 4 1 636.65 611.26 66.62 o 28 4 1 110.46 92.93 52.63 o 30 4 1 797.62 915.15 78.34 o -29 5 1 2258.48 2339.17 105.48 o -27 5 1 101.37 85.12 50.99 o -25 5 1 4453.46 4299.61 221.44 o -23 5 1 1769.13 1697.47 78.75 o -21 5 1 25.22 50.58 37.21 o -19 5 1 5431.94 5216.40 190.60 o -17 5 1 1834.47 1678.56 65.59 o -15 5 1 369.31 361.86 41.33 o -13 5 1 5003.56 4786.69 184.84 o -11 5 1 9.44 -11.10 27.76 o -9 5 1 3483.36 3049.12 127.48 o -7 5 1 4.42 -5.55 26.93 o -5 5 1 1172.61 1166.60 44.62 o -3 5 1 2876.99 3025.27 113.91 o -1 5 1 844.22 888.19 42.56 o 1 5 1 1490.39 1716.52 41.94 o 3 5 1 3568.35 3892.31 141.05 o 5 5 1 19264.52 18804.43 620.72 o 7 5 1 1.79 9.05 28.78 o 9 5 1 38.98 76.49 33.31 o 11 5 1 174.93 188.13 36.60 o 13 5 1 9.89 -17.68 30.64 o 15 5 1 4285.75 4126.29 150.30 o 17 5 1 2070.44 2148.37 115.34 o 19 5 1 18.99 82.24 41.74 o 21 5 1 2623.92 2691.16 114.11 o 23 5 1 529.74 553.49 58.80 o 25 5 1 1440.54 1526.82 83.06 o 27 5 1 3654.24 3847.07 160.78 o 29 5 1 288.64 268.93 68.26 o -28 6 1 30.32 24.88 51.61 o -26 6 1 71.06 80.60 50.58 o -24 6 1 1439.39 1325.74 79.77 o -22 6 1 322.05 211.77 51.20 o -20 6 1 1064.23 989.17 62.50 o -18 6 1 1271.38 1223.14 63.94 o -16 6 1 7918.72 7303.29 262.97 o -14 6 1 29.02 48.32 35.98 o -12 6 1 346.97 284.15 41.53 o -10 6 1 18.29 -31.87 31.87 o -8 6 1 1674.15 1481.59 74.43 o -6 6 1 24.67 9.05 33.51 o -4 6 1 120.91 47.91 33.72 o -2 6 1 166.04 138.37 33.51 o 0 6 1 1792.53 1939.58 47.72 o 2 6 1 556.54 527.17 44.62 o 4 6 1 158.16 194.30 36.60 o 6 6 1 97.58 41.33 35.78 o 8 6 1 3419.15 3680.74 137.34 o 10 6 1 270.63 259.47 42.77 o 12 6 1 3080.21 3049.12 114.73 o 14 6 1 958.84 852.44 57.16 o 16 6 1 9355.47 9668.57 325.06 o 18 6 1 2015.03 1949.55 81.42 o 20 6 1 4895.29 4635.78 210.95 o 22 6 1 2345.77 2204.70 89.44 o 24 6 1 103.09 119.66 63.74 o 26 6 1 468.54 321.36 61.68 o -25 7 1 390.74 400.31 63.33 o -23 7 1 5071.74 4901.21 212.60 o -21 7 1 467.17 532.11 60.24 o -19 7 1 405.59 406.07 54.49 o -17 7 1 4877.58 4659.63 214.03 o -15 7 1 134.69 180.11 47.29 o -13 7 1 0.42 61.68 38.86 o -11 7 1 312.81 270.99 44.21 o -9 7 1 9773.85 10741.63 407.51 o -7 7 1 138.60 123.36 37.01 o -5 7 1 1019.77 919.26 53.87 o -3 7 1 1491.71 1455.48 61.27 o -1 7 1 878.97 816.48 48.52 o 1 7 1 1545.50 1696.81 46.88 o 3 7 1 105.69 99.92 40.50 o 5 7 1 2741.31 2688.08 79.57 o 7 7 1 25.04 24.47 38.45 o 9 7 1 12674.78 12956.81 473.10 o 11 7 1 775.74 709.54 56.54 o 13 7 1 8.30 19.12 40.30 o 15 7 1 2259.16 2349.65 111.03 o 17 7 1 1605.25 1570.62 74.22 o 19 7 1 3422.71 3014.58 146.39 o 21 7 1 2329.70 2245.41 88.41 o 23 7 1 3295.64 3096.00 145.57 o 25 7 1 25.49 -10.90 52.43 o -22 8 1 3.39 73.20 49.35 o -20 8 1 89.25 169.21 50.37 o -18 8 1 4870.43 5192.35 250.84 o -16 8 1 1839.14 1755.66 79.36 o -14 8 1 4084.12 4435.72 214.24 o -12 8 1 244.76 191.62 48.11 o -10 8 1 473.26 587.21 56.34 o -8 8 1 3245.09 3315.38 119.66 o -6 8 1 20883.21 21902.28 833.52 o -4 8 1 2660.34 2474.46 104.86 o -2 8 1 2361.09 2558.75 104.04 o 0 8 1 1025.26 1003.27 43.73 o 2 8 1 12736.36 12821.53 492.22 o 4 8 1 3969.84 4037.26 131.18 o 6 8 1 223.70 155.44 46.88 o 8 8 1 218.71 260.50 48.52 o 10 8 1 80.13 85.33 44.41 o 12 8 1 3305.47 3633.25 149.06 o 14 8 1 5313.28 4961.25 229.46 o 16 8 1 2111.48 2116.09 100.13 o 18 8 1 199.44 104.45 51.40 o 20 8 1 4018.16 3923.15 171.27 o 22 8 1 2082.34 1896.91 94.99 o -19 9 1 593.36 560.89 66.62 o -17 9 1 67.09 116.58 50.78 o -15 9 1 2130.79 2300.51 103.62 o -13 9 1 39.57 34.95 45.85 o -11 9 1 1686.64 1802.54 82.45 o -9 9 1 1814.52 1869.77 83.27 o -7 9 1 1894.36 1740.45 80.60 o -5 9 1 56.66 10.07 42.15 o -3 9 1 129.57 165.51 49.76 o -1 9 1 98.56 84.11 32.97 o 1 9 1 280.32 294.19 36.42 o 3 9 1 1330.94 1274.75 74.22 o 5 9 1 1961.78 2190.93 86.77 o 7 9 1 150.22 150.71 50.17 o 9 9 1 20.85 38.24 48.73 o 11 9 1 2222.18 2305.86 92.73 o 13 9 1 26.45 -16.04 49.35 o 15 9 1 275.89 279.42 56.75 o 17 9 1 162.67 238.50 59.21 o -14 10 1 206.19 155.85 55.72 o -12 10 1 3862.07 4118.47 168.60 o -10 10 1 862.54 909.39 73.20 o -8 10 1 467.65 509.28 65.38 o -6 10 1 428.42 413.27 61.48 o -4 10 1 3189.60 3594.18 128.91 o -2 10 1 8184.85 8010.58 328.35 o 0 10 1 1182.62 1265.79 53.71 o 2 10 1 1.27 154.82 49.76 o 4 10 1 212.93 254.74 55.51 o 6 10 1 404.64 502.50 64.77 o 8 10 1 989.65 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