#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201785.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_2201785_Fobs loop_ _publ_author_name 'Vasiliev, Alexander D.' 'Astachov, Alexander M.' 'Kruglyakova, Ludmila A.' 'Stepanov, Rudolf S.' _publ_section_title ; Potassium 4-nitramino-1,2,4-triazolate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m67 _journal_page_last m68 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.165 _cell_angle_gamma 90.000 _cell_length_a 7.9671 _cell_length_b 4.8182 _cell_length_c 16.8120 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8199 _[local]_cod_data_source_file bt6223Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2H2N5O2 K in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.43 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 44.14 42.38 1.77 o 2 0 0 14264.60 14656.22 114.22 o 3 0 0 9.32 12.53 0.62 o 4 0 0 879.39 879.02 12.93 o 5 0 0 60.57 51.42 2.24 o 6 0 0 622.04 631.31 15.03 o 7 0 0 10.26 12.62 1.04 o 8 0 0 66.13 71.38 2.96 o 9 0 0 32.66 27.72 1.25 o 1 1 0 2644.49 3095.02 15.32 o 2 1 0 795.20 948.99 9.79 o 3 1 0 1747.06 1962.11 17.00 o 4 1 0 55.57 50.67 1.96 o 5 1 0 678.59 539.61 12.67 o 6 1 0 65.72 59.17 2.47 o 7 1 0 157.57 160.06 6.37 o 8 1 0 287.80 290.21 10.70 o 0 2 0 789.82 1001.92 11.67 o 1 2 0 1363.26 1757.71 15.81 o 2 2 0 525.33 626.67 10.16 o 3 2 0 219.05 267.69 7.53 o 4 2 0 1145.00 1324.78 19.02 o 5 2 0 2.63 3.04 2.38 o 6 2 0 214.94 209.60 8.72 o 7 2 0 93.33 84.14 3.10 o 8 2 0 45.70 45.67 1.71 o 1 3 0 1130.63 1456.16 18.91 o 2 3 0 514.24 580.44 12.45 o 3 3 0 1137.43 1249.65 19.65 o 4 3 0 38.21 40.71 1.67 o 5 3 0 531.73 562.01 14.85 o 6 3 0 65.67 65.34 2.84 o 7 3 0 377.58 378.07 14.63 o 0 4 0 122.41 153.29 6.17 o 1 4 0 46.31 50.21 2.25 o 2 4 0 135.16 156.81 6.93 o 3 4 0 115.15 130.97 4.67 o 4 4 0 6.05 7.59 0.84 o 5 4 0 4.03 6.92 2.52 o 6 4 0 8.58 8.57 2.60 o 1 5 0 289.68 337.98 10.80 o 2 5 0 0.11 0.00 2.01 o 3 5 0 192.45 195.18 7.61 o 4 5 0 11.76 10.31 0.70 o -9 1 1 9.24 9.22 2.32 o -8 1 1 176.88 177.13 6.16 o -7 1 1 452.31 440.23 13.43 o -6 1 1 127.78 127.08 5.27 o -5 1 1 1241.84 991.25 16.81 o -4 1 1 698.53 639.24 11.29 o -3 1 1 3384.97 3972.71 24.04 o -2 1 1 741.68 750.30 8.54 o -1 1 1 1468.87 1633.50 10.88 o 0 1 1 33.14 40.60 1.10 o 1 1 1 510.72 668.20 7.25 o 2 1 1 4434.61 5110.08 24.49 o 3 1 1 647.04 610.61 9.77 o 4 1 1 90.55 94.06 3.72 o 5 1 1 318.66 267.07 9.25 o 6 1 1 29.57 33.33 1.29 o 7 1 1 190.96 191.03 6.92 o 8 1 1 68.85 69.00 3.40 o -8 2 1 155.76 156.78 6.37 o -7 2 1 23.17 22.45 1.13 o -6 2 1 3.90 5.53 2.76 o -5 2 1 102.79 107.08 4.65 o -4 2 1 22.89 22.08 1.11 o -3 2 1 50.38 55.68 2.24 o -2 2 1 83.51 77.73 3.12 o -1 2 1 731.94 888.36 11.20 o 0 2 1 4621.17 5490.95 85.24 o 1 2 1 273.74 344.45 7.12 o 2 2 1 4109.54 4831.32 29.55 o 3 2 1 1301.76 1509.30 18.14 o 4 2 1 944.31 968.85 16.61 o 5 2 1 126.60 131.61 5.50 o 6 2 1 340.04 291.64 10.90 o 7 2 1 12.48 12.69 1.53 o 8 2 1 59.95 59.85 2.11 o -7 3 1 5.39 5.03 2.43 o -6 3 1 10.68 9.24 0.92 o -5 3 1 531.94 544.82 14.62 o -4 3 1 67.56 73.88 3.29 o -3 3 1 543.20 605.80 13.55 o -2 3 1 97.45 116.75 4.72 o -1 3 1 25.19 29.81 1.25 o 0 3 1 2.94 3.48 2.28 o 1 3 1 3.27 4.59 0.92 o 2 3 1 3.71 4.91 2.32 o 3 3 1 121.30 132.93 5.22 o 4 3 1 98.00 98.01 3.75 o 5 3 1 13.21 13.29 1.02 o 6 3 1 0.46 0.42 1.81 o 7 3 1 2.53 2.60 3.31 o -6 4 1 148.81 147.38 6.16 o -5 4 1 32.08 33.24 1.50 o -4 4 1 586.18 617.17 15.40 o -3 4 1 72.27 83.12 3.28 o -2 4 1 280.98 329.40 11.05 o -1 4 1 324.48 385.96 12.03 o 0 4 1 463.98 578.73 13.25 o 1 4 1 54.53 61.61 2.87 o 2 4 1 174.93 211.52 8.43 o 3 4 1 7.57 6.04 2.75 o 4 4 1 7.03 9.93 0.86 o 5 4 1 5.96 6.58 0.72 o 6 4 1 53.59 54.29 2.17 o -4 5 1 2.93 3.52 1.76 o -3 5 1 112.07 112.47 4.57 o -2 5 1 95.31 94.44 3.82 o -1 5 1 140.35 159.27 6.00 o 0 5 1 71.45 76.10 3.71 o 1 5 1 125.28 148.03 6.15 o 2 5 1 22.19 24.03 1.07 o 3 5 1 198.95 187.22 7.21 o 4 5 1 9.05 10.00 0.65 o -9 0 2 64.36 68.14 3.07 o -8 0 2 650.12 700.61 16.36 o -7 0 2 175.98 180.43 7.91 o -6 0 2 714.44 811.54 16.48 o -5 0 2 50.04 50.57 2.18 o -4 0 2 1084.72 1274.51 14.89 o -3 0 2 851.79 1042.26 10.97 o -2 0 2 2104.32 2655.90 14.20 o -1 0 2 93.58 105.72 2.48 o 0 0 2 37.11 29.12 1.24 o 1 0 2 321.82 235.11 4.00 o 2 0 2 11335.41 9413.31 98.84 o 3 0 2 2141.00 1983.13 17.35 o 4 0 2 117.72 111.56 4.23 o 5 0 2 880.89 957.13 17.07 o 6 0 2 166.57 171.69 6.69 o 7 0 2 718.35 735.07 16.92 o 8 0 2 317.28 329.28 9.84 o -9 1 2 0.68 0.70 2.52 o -8 1 2 32.50 32.08 1.66 o -7 1 2 1.19 0.72 2.53 o -6 1 2 119.40 121.41 4.92 o -5 1 2 31.40 25.37 1.11 o -4 1 2 728.80 843.19 12.82 o -3 1 2 2545.10 2450.28 18.53 o -2 1 2 2562.87 2159.14 14.76 o -1 1 2 9165.38 9797.20 87.15 o 0 1 2 365.49 418.76 10.93 o 1 1 2 40.48 46.79 1.80 o 2 1 2 24.58 25.53 0.85 o 3 1 2 167.85 151.73 5.26 o 4 1 2 4.78 4.73 1.92 o 5 1 2 820.95 725.03 15.32 o 6 1 2 165.51 146.95 6.30 o 7 1 2 48.98 48.71 2.11 o 8 1 2 19.65 19.75 1.00 o -8 2 2 39.58 39.23 1.85 o -7 2 2 4.81 3.71 2.48 o -6 2 2 65.21 71.01 2.87 o -5 2 2 45.29 45.91 1.85 o -4 2 2 41.03 45.03 1.74 o -3 2 2 1695.09 1885.62 19.40 o -2 2 2 984.72 1163.57 13.67 o -1 2 2 374.59 425.48 7.83 o 0 2 2 716.99 880.19 8.00 o 1 2 2 17.72 18.77 0.74 o 2 2 2 708.45 823.59 12.34 o 3 2 2 1154.97 1180.45 16.53 o 4 2 2 159.77 166.16 6.41 o 5 2 2 0.72 1.51 2.16 o 6 2 2 198.53 172.78 6.35 o 7 2 2 41.79 41.81 1.90 o 8 2 2 2.32 2.31 1.94 o -8 3 2 10.79 10.60 2.73 o -7 3 2 136.83 137.74 6.23 o -6 3 2 37.26 38.56 1.41 o -5 3 2 928.99 943.17 19.12 o -4 3 2 35.98 38.31 1.58 o -3 3 2 726.43 735.35 14.98 o -2 3 2 3.36 5.74 2.01 o -1 3 2 885.37 997.22 15.79 o 0 3 2 925.89 1187.50 12.23 o 1 3 2 225.96 299.83 8.90 o 2 3 2 0.49 3.73 1.83 o 3 3 2 271.46 319.58 10.46 o 4 3 2 17.36 17.02 1.04 o 5 3 2 202.11 202.76 7.41 o 6 3 2 113.26 112.43 4.83 o 7 3 2 131.87 131.99 3.88 o -6 4 2 68.32 69.24 2.85 o -5 4 2 0.91 0.95 2.23 o -4 4 2 2.94 2.25 2.94 o -3 4 2 95.62 102.04 4.14 o -2 4 2 55.70 66.22 2.47 o -1 4 2 347.35 367.92 11.94 o 0 4 2 179.32 230.89 6.50 o 1 4 2 66.35 69.09 3.03 o 2 4 2 155.21 181.36 6.77 o 3 4 2 19.66 20.70 1.11 o 4 4 2 176.03 205.36 7.80 o 5 4 2 53.62 54.41 1.97 o 6 4 2 21.85 16.88 0.90 o -5 5 2 11.91 13.98 0.65 o -4 5 2 8.60 5.37 2.27 o -3 5 2 7.08 7.94 0.81 o -2 5 2 12.82 17.30 0.93 o -1 5 2 1.40 2.69 2.18 o 0 5 2 3.72 4.94 0.54 o 1 5 2 0.85 0.00 2.16 o 2 5 2 7.42 7.59 0.76 o 3 5 2 35.98 38.04 1.51 o 4 5 2 24.24 20.64 0.77 o -9 1 3 159.00 158.60 7.38 o -8 1 3 51.69 51.75 1.92 o -7 1 3 137.43 145.17 6.03 o -6 1 3 531.97 561.58 14.11 o -5 1 3 1879.87 2284.61 24.92 o -4 1 3 0.74 0.62 1.95 o -3 1 3 4404.25 4921.35 26.87 o -2 1 3 63.69 57.67 2.26 o -1 1 3 10263.10 10358.75 94.95 o 0 1 3 1245.31 1289.96 41.41 o 1 1 3 3257.41 3148.10 18.48 o 2 1 3 1556.92 1409.21 13.94 o 3 1 3 427.28 358.01 8.25 o 4 1 3 33.32 27.43 1.18 o 5 1 3 1023.05 908.17 17.65 o 6 1 3 61.94 56.74 2.47 o 7 1 3 135.64 138.11 5.66 o 8 1 3 19.92 23.11 0.90 o -8 2 3 397.05 373.94 10.84 o -7 2 3 35.04 32.73 1.37 o -6 2 3 1248.96 1114.58 20.72 o -5 2 3 52.32 45.49 1.69 o -4 2 3 1046.91 949.38 15.58 o -3 2 3 30.06 36.18 1.43 o -2 2 3 1159.33 1236.11 14.27 o -1 2 3 47.53 84.76 3.40 o 0 2 3 1940.34 2402.87 67.82 o 1 2 3 1167.49 1389.25 15.25 o 2 2 3 2976.94 3367.29 26.22 o 3 2 3 0.60 1.69 1.90 o 4 2 3 454.23 442.01 11.93 o 5 2 3 215.81 186.79 7.93 o 6 2 3 103.84 104.42 4.44 o 7 2 3 127.70 127.48 4.59 o -8 3 3 39.30 39.42 1.85 o -7 3 3 138.11 138.20 5.71 o -6 3 3 38.23 35.82 1.60 o -5 3 3 516.40 485.04 13.96 o -4 3 3 53.80 54.65 2.48 o -3 3 3 12.53 14.06 0.86 o -2 3 3 33.95 46.57 1.44 o -1 3 3 108.39 134.81 5.40 o 0 3 3 225.70 288.14 6.21 o 1 3 3 258.84 329.94 9.37 o 2 3 3 377.27 442.28 11.55 o 3 3 3 1.87 0.00 1.88 o 4 3 3 120.25 117.12 4.34 o 5 3 3 0.02 0.00 2.60 o 6 3 3 32.39 31.96 1.55 o 7 3 3 8.51 8.62 3.41 o -7 4 3 47.23 47.60 2.26 o -6 4 3 35.27 35.34 1.62 o -5 4 3 2.65 5.97 2.25 o -4 4 3 126.31 123.30 4.90 o -3 4 3 6.44 9.26 0.90 o -2 4 3 577.02 691.31 16.10 o -1 4 3 2.82 0.00 2.60 o 0 4 3 228.00 277.79 7.32 o 1 4 3 35.07 39.85 1.37 o 2 4 3 552.06 612.45 15.37 o 3 4 3 375.42 374.39 12.20 o 4 4 3 287.21 311.86 10.48 o 5 4 3 65.94 59.25 2.33 o 6 4 3 60.20 55.85 2.27 o -5 5 3 99.17 96.18 4.00 o -4 5 3 25.32 22.91 0.95 o -3 5 3 126.77 136.79 5.40 o -2 5 3 16.83 17.53 0.97 o -1 5 3 136.22 144.36 6.23 o 0 5 3 49.58 54.20 1.44 o 1 5 3 120.65 137.61 5.40 o 2 5 3 0.72 3.27 1.88 o 3 5 3 38.70 38.13 1.71 o 4 5 3 0.20 0.00 1.37 o -9 0 4 341.11 363.95 9.99 o -8 0 4 146.19 170.92 6.98 o -7 0 4 289.72 323.15 11.49 o -6 0 4 621.30 703.40 15.32 o -5 0 4 310.38 379.56 9.73 o -4 0 4 340.46 373.02 8.14 o -3 0 4 87.75 145.21 4.34 o -2 0 4 2722.31 2883.03 16.29 o -1 0 4 49.55 35.02 1.48 o 0 0 4 58.73 39.90 1.55 o 1 0 4 0.67 0.56 1.55 o 2 0 4 4174.80 3521.12 22.58 o 3 0 4 17.19 15.23 0.72 o 4 0 4 4270.26 4394.18 34.85 o 5 0 4 92.69 94.80 3.67 o 6 0 4 176.59 187.33 7.66 o 7 0 4 36.67 41.77 1.94 o 8 0 4 125.01 134.92 4.99 o -9 1 4 76.47 76.15 1.99 o -8 1 4 15.28 15.08 1.25 o -7 1 4 130.99 136.82 5.41 o -6 1 4 187.61 221.25 8.97 o -5 1 4 235.11 309.93 9.26 o -4 1 4 1030.50 1298.21 15.93 o -3 1 4 364.36 378.85 7.46 o -2 1 4 163.35 109.69 3.73 o -1 1 4 2182.97 1947.68 13.88 o 0 1 4 57.22 56.16 1.58 o 1 1 4 1647.03 1337.49 12.79 o 2 1 4 4.04 3.48 1.72 o 3 1 4 106.49 94.06 3.79 o 4 1 4 188.50 162.72 6.44 o 5 1 4 18.70 12.89 0.97 o 6 1 4 175.69 165.08 6.63 o 7 1 4 144.69 150.24 6.02 o 8 1 4 2.35 0.00 1.95 o -9 2 4 14.72 14.63 1.64 o -8 2 4 75.02 75.59 3.08 o -7 2 4 36.33 38.54 1.57 o -6 2 4 218.37 228.58 9.09 o -5 2 4 120.16 102.39 3.77 o -4 2 4 30.18 27.57 1.02 o -3 2 4 652.83 580.40 10.92 o -2 2 4 324.98 324.70 7.53 o -1 2 4 20.55 21.41 0.79 o 0 2 4 280.14 308.78 11.90 o 1 2 4 446.14 516.67 9.79 o 2 2 4 71.72 58.19 2.52 o 3 2 4 0.58 0.00 1.90 o 4 2 4 59.10 57.56 2.03 o 5 2 4 488.41 412.79 12.70 o 6 2 4 26.65 25.51 1.18 o 7 2 4 26.26 26.20 1.14 o -8 3 4 19.12 19.12 1.04 o -7 3 4 28.35 27.69 1.20 o -6 3 4 140.18 122.47 5.40 o -5 3 4 339.19 308.54 11.29 o -4 3 4 159.49 141.05 5.82 o -3 3 4 1129.74 1174.36 19.00 o -2 3 4 35.15 38.84 1.66 o -1 3 4 650.59 727.14 13.90 o 0 3 4 68.05 80.33 2.22 o 1 3 4 932.75 1078.47 17.55 o 2 3 4 515.57 578.25 13.47 o 3 3 4 398.24 385.35 11.83 o 4 3 4 0.79 0.00 2.18 o 5 3 4 374.79 348.54 11.29 o 6 3 4 8.84 7.55 0.74 o -7 4 4 0.17 0.18 2.55 o -6 4 4 147.07 147.13 6.14 o -5 4 4 38.36 32.15 1.21 o -4 4 4 199.42 194.46 7.34 o -3 4 4 196.91 191.77 7.43 o -2 4 4 137.71 140.78 5.78 o -1 4 4 2.99 4.73 2.67 o 0 4 4 275.77 325.72 11.38 o 1 4 4 47.97 47.18 1.88 o 2 4 4 147.18 162.99 6.56 o 3 4 4 3.56 2.43 2.53 o 4 4 4 55.24 51.54 2.17 o 5 4 4 0.83 0.00 1.72 o -5 5 4 41.90 39.28 1.59 o -4 5 4 8.29 8.24 0.70 o -3 5 4 74.56 81.30 3.26 o -2 5 4 18.07 19.33 0.99 o -1 5 4 41.93 41.79 1.80 o 0 5 4 17.92 21.04 0.86 o 1 5 4 46.22 46.55 2.06 o 2 5 4 3.18 2.09 1.99 o 3 5 4 9.47 8.94 0.69 o -9 1 5 162.59 162.52 6.37 o -8 1 5 82.49 81.81 3.75 o -7 1 5 149.79 155.10 6.60 o -6 1 5 16.89 23.92 1.21 o -5 1 5 178.26 219.32 7.94 o -4 1 5 48.01 54.78 2.33 o -3 1 5 2480.63 2541.33 19.88 o -2 1 5 1223.38 1072.34 11.50 o -1 1 5 2454.61 2073.77 15.49 o 0 1 5 22.16 16.38 0.58 o 1 1 5 3350.36 2721.37 20.05 o 2 1 5 295.91 210.02 6.23 o 3 1 5 519.61 430.69 10.11 o 4 1 5 168.41 166.20 6.44 o 5 1 5 210.28 201.87 7.98 o 6 1 5 1.31 0.00 2.15 o 7 1 5 272.22 282.26 9.30 o -9 2 5 80.21 80.25 3.19 o -8 2 5 31.52 31.39 1.62 o -7 2 5 127.44 149.49 5.96 o -6 2 5 505.87 551.58 14.56 o -5 2 5 63.35 55.95 2.54 o -4 2 5 873.85 670.41 13.33 o -3 2 5 15.84 14.05 0.76 o -2 2 5 281.10 243.57 6.76 o -1 2 5 41.04 33.89 1.22 o 0 2 5 234.07 262.33 10.88 o 1 2 5 413.07 437.16 9.46 o 2 2 5 807.49 804.08 13.84 o 3 2 5 1.13 1.79 1.58 o 4 2 5 877.06 779.38 16.68 o 5 2 5 25.28 25.32 1.21 o 6 2 5 109.98 100.45 4.14 o 7 2 5 29.04 31.36 1.36 o -8 3 5 1.45 1.57 1.30 o -7 3 5 69.70 69.68 2.78 o -6 3 5 21.47 17.78 1.09 o -5 3 5 5.91 7.76 2.92 o -4 3 5 21.48 18.98 1.04 o -3 3 5 60.24 65.26 2.62 o -2 3 5 134.85 136.59 5.96 o -1 3 5 339.28 379.69 10.39 o 0 3 5 154.34 194.96 5.44 o 1 3 5 6.94 10.24 0.83 o 2 3 5 101.31 104.45 4.30 o 3 3 5 36.25 36.96 1.32 o 4 3 5 50.65 47.36 1.92 o 5 3 5 0.86 0.00 2.60 o 6 3 5 56.72 48.34 1.96 o -7 4 5 1.10 1.06 3.10 o -6 4 5 193.72 195.36 6.98 o -5 4 5 15.70 18.13 1.00 o -4 4 5 7.21 7.50 3.03 o -3 4 5 56.71 65.49 2.77 o -2 4 5 182.93 213.40 8.52 o -1 4 5 0.10 0.00 2.20 o 0 4 5 600.97 719.85 23.37 o 1 4 5 28.41 29.54 1.29 o 2 4 5 123.80 123.17 4.83 o 3 4 5 0.45 1.44 2.31 o 4 4 5 189.82 172.17 6.81 o 5 4 5 118.82 106.76 4.57 o -5 5 5 104.07 94.91 3.62 o -4 5 5 59.35 51.11 2.03 o -3 5 5 229.78 224.91 7.93 o -2 5 5 84.00 78.99 3.26 o -1 5 5 79.11 68.76 3.05 o 0 5 5 21.40 24.23 1.14 o 1 5 5 50.79 54.81 1.88 o 2 5 5 58.35 58.08 2.27 o 3 5 5 59.30 62.59 2.54 o -9 0 6 4.24 6.11 2.18 o -8 0 6 260.89 285.27 10.69 o -7 0 6 241.73 282.57 10.97 o 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