#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181091 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217157.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_2217157_Fobs loop_ _publ_author_name 'Pan, Yu-Peng' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; Bis[\m-4-amino-3,5-bis(hydroxymethyl)-1,2,4-triazole]bis{bis[4-amino-3,5-bis(hydroxymethyl)-1,2,4-triazole]nickel(II)} tetranitrate methanol disolvate ; _journal_coeditor_code KP2150 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m96 _journal_page_last m97 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.699 _cell_angle_gamma 90.000 _cell_length_a 12.5126 _cell_length_b 13.2808 _cell_length_c 16.1528 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file kp2150Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070814a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 398.88 987.63 44.24 o 4 0 0 3823.18 5405.98 157.60 o 6 0 0 554.40 493.68 54.48 o 8 0 0 1237.18 1219.27 78.73 o 10 0 0 1138.13 1038.51 134.38 o 12 0 0 43.79 29.86 83.50 o 14 0 0 387.21 569.57 137.14 o 1 1 0 42537.20 43085.70 599.53 o 2 1 0 36.17 87.05 28.86 o 3 1 0 388.41 740.36 126.15 o 4 1 0 1295.54 960.10 64.62 o 5 1 0 881.84 1114.68 44.48 o 6 1 0 199.02 163.53 35.59 o 7 1 0 35.12 27.82 33.30 o 8 1 0 4223.14 3861.74 96.30 o 9 1 0 647.47 613.75 49.39 o 10 1 0 878.04 844.43 66.67 o 11 1 0 595.25 580.96 87.92 o 12 1 0 84.80 90.43 66.28 o 13 1 0 68.28 8.07 64.25 o 14 1 0 390.95 479.99 136.03 o 0 2 0 15249.79 13749.18 118.55 o 1 2 0 1498.53 1760.22 44.32 o 2 2 0 925.22 775.80 36.32 o 3 2 0 1144.35 1474.62 43.02 o 4 2 0 5210.11 6446.16 138.16 o 5 2 0 356.72 377.04 39.70 o 6 2 0 1673.41 1894.96 64.72 o 7 2 0 1520.18 1620.47 66.48 o 8 2 0 259.02 289.78 43.76 o 9 2 0 1610.51 1538.41 96.29 o 10 2 0 651.78 657.86 65.60 o 11 2 0 758.70 916.78 97.19 o 12 2 0 1.26 4.77 60.64 o 13 2 0 230.48 143.22 103.41 o 14 2 0 22.18 94.01 103.41 o 1 3 0 425.14 251.95 38.32 o 2 3 0 2985.20 2901.16 195.63 o 3 3 0 17487.03 20263.18 264.31 o 4 3 0 2920.55 3188.15 71.60 o 5 3 0 1.18 13.41 28.90 o 6 3 0 4191.19 4032.79 224.15 o 7 3 0 239.33 218.97 41.09 o 8 3 0 159.39 165.55 41.16 o 9 3 0 236.59 195.94 58.16 o 10 3 0 20.73 18.54 54.31 o 11 3 0 229.59 202.45 64.12 o 12 3 0 1171.84 1195.47 140.46 o 13 3 0 136.03 184.71 80.27 o 14 3 0 137.46 200.14 82.23 o 0 4 0 544.61 1339.30 83.54 o 1 4 0 6546.22 6090.59 88.84 o 2 4 0 3801.12 3883.88 90.59 o 3 4 0 5105.38 4880.02 88.48 o 4 4 0 3524.25 3352.78 67.75 o 5 4 0 623.80 445.95 44.86 o 6 4 0 621.60 722.62 48.20 o 7 4 0 325.35 185.83 38.37 o 8 4 0 292.15 239.49 60.62 o 9 4 0 655.85 534.24 64.63 o 10 4 0 1874.42 2042.55 99.28 o 11 4 0 78.96 81.43 67.32 o 12 4 0 412.29 433.54 129.95 o 13 4 0 778.46 930.64 117.11 o 14 4 0 179.57 200.70 85.58 o 1 5 0 11319.38 9305.03 200.89 o 2 5 0 1723.32 2241.52 75.40 o 3 5 0 180.18 203.44 37.54 o 4 5 0 2321.37 2593.01 115.97 o 5 5 0 9216.27 10586.88 224.60 o 6 5 0 34.68 43.74 38.75 o 7 5 0 486.37 686.96 50.55 o 8 5 0 647.76 734.62 66.78 o 9 5 0 274.19 319.87 62.02 o 10 5 0 158.45 255.79 78.62 o 11 5 0 1250.34 1410.71 119.52 o 12 5 0 99.20 178.61 118.34 o 13 5 0 5.36 15.48 107.83 o 14 5 0 0.77 49.09 78.18 o 0 6 0 2635.24 2402.25 87.19 o 1 6 0 1899.40 2158.07 51.47 o 2 6 0 4222.55 4442.72 87.78 o 3 6 0 10.32 19.13 34.95 o 4 6 0 3823.36 3941.41 170.57 o 5 6 0 1185.37 1216.25 64.42 o 6 6 0 5566.28 6006.14 114.31 o 7 6 0 298.72 349.91 66.85 o 8 6 0 6.94 0.33 56.29 o 9 6 0 246.17 192.56 74.67 o 10 6 0 1777.23 1843.85 134.91 o 11 6 0 406.01 431.28 88.85 o 12 6 0 157.53 93.58 89.31 o 13 6 0 450.24 623.77 153.18 o 1 7 0 598.08 476.21 42.56 o 2 7 0 2601.92 2962.04 91.27 o 3 7 0 38.40 25.26 39.52 o 4 7 0 1294.27 1193.81 61.50 o 5 7 0 467.71 471.63 50.86 o 6 7 0 150.62 164.70 48.35 o 7 7 0 118.12 239.73 86.22 o 8 7 0 420.31 398.01 86.54 o 9 7 0 1.60 8.45 67.41 o 10 7 0 11.19 32.40 67.40 o 11 7 0 407.58 398.34 87.41 o 12 7 0 1028.77 1015.14 117.06 o 13 7 0 3.11 0.00 117.79 o 0 8 0 2152.60 2346.42 112.76 o 1 8 0 4.10 15.06 33.62 o 2 8 0 1142.40 1042.58 63.95 o 3 8 0 3346.68 3514.81 94.59 o 4 8 0 314.20 364.92 49.98 o 5 8 0 72.77 192.23 45.93 o 6 8 0 17.21 20.75 61.64 o 7 8 0 818.64 962.79 106.58 o 8 8 0 144.92 152.93 80.20 o 9 8 0 126.03 143.78 78.11 o 10 8 0 27.19 81.11 71.97 o 11 8 0 362.98 327.30 97.39 o 12 8 0 50.56 33.19 80.63 o 1 9 0 3.56 0.28 34.95 o 2 9 0 3873.69 4535.90 116.53 o 3 9 0 39.91 90.00 45.13 o 4 9 0 342.29 236.61 49.16 o 5 9 0 55.95 38.24 45.39 o 6 9 0 111.51 137.45 97.05 o 7 9 0 218.41 220.99 80.71 o 8 9 0 97.75 173.15 79.43 o 9 9 0 576.68 721.56 111.63 o 10 9 0 42.38 32.87 78.15 o 11 9 0 157.59 166.23 96.50 o 12 9 0 79.94 145.37 86.98 o 0 10 0 2213.31 2030.66 117.36 o 1 10 0 817.59 987.66 63.31 o 2 10 0 39.86 39.20 42.66 o 3 10 0 201.47 221.90 51.66 o 4 10 0 78.20 117.93 51.43 o 5 10 0 5.45 90.48 52.88 o 6 10 0 2093.62 2505.56 189.40 o 7 10 0 47.75 54.25 82.27 o 8 10 0 5.09 24.60 73.52 o 9 10 0 533.27 579.52 107.99 o 10 10 0 839.84 1028.50 123.77 o 11 10 0 0.38 0.00 74.60 o 1 11 0 2624.79 2646.85 113.91 o 2 11 0 1546.09 1382.97 85.24 o 3 11 0 496.19 462.54 62.74 o 4 11 0 418.89 514.08 61.10 o 5 11 0 1057.24 1091.60 121.24 o 6 11 0 237.75 234.05 95.97 o 7 11 0 131.99 177.08 94.30 o 8 11 0 428.66 515.92 124.42 o 9 11 0 739.56 891.00 126.44 o 10 11 0 186.78 207.73 93.71 o 0 12 0 349.14 394.26 78.20 o 1 12 0 113.57 45.48 50.12 o 2 12 0 18.43 38.35 50.53 o 3 12 0 282.99 197.18 59.82 o 4 12 0 516.17 489.98 70.42 o 5 12 0 436.38 493.14 98.15 o 6 12 0 17.66 3.33 77.66 o 7 12 0 206.24 246.26 94.40 o 8 12 0 31.15 62.55 85.46 o 9 12 0 230.27 219.63 96.67 o 1 13 0 9.23 21.21 49.06 o 2 13 0 92.10 96.18 60.98 o 3 13 0 37.33 0.00 57.77 o 4 13 0 164.55 206.12 84.50 o 5 13 0 244.81 284.08 91.17 o 6 13 0 249.30 211.44 95.65 o 7 13 0 13.26 41.00 88.07 o 8 13 0 719.37 976.90 130.85 o 0 14 0 61.16 120.55 105.07 o 1 14 0 143.31 171.43 104.51 o 2 14 0 506.01 407.63 84.41 o 3 14 0 223.36 143.78 86.27 o 4 14 0 5.99 49.77 74.65 o 5 14 0 0.51 48.11 77.95 o 6 14 0 2.35 75.06 79.72 o 1 15 0 292.22 359.20 85.82 o 2 15 0 41.88 15.94 67.48 o 3 15 0 62.65 0.00 75.76 o 4 15 0 0.35 9.40 70.78 o -13 0 1 4.32 5.53 86.27 o -11 0 1 1079.98 1112.05 137.14 o -9 0 1 619.73 640.23 73.69 o -7 0 1 7478.42 7752.41 160.86 o -5 0 1 1292.76 1948.17 106.73 o -3 0 1 11681.71 13584.08 185.80 o -1 0 1 12957.74 15327.69 175.02 o 1 0 1 6429.67 8525.92 201.84 o 3 0 1 105.33 11.86 35.91 o 5 0 1 15951.59 13305.37 298.61 o 7 0 1 268.58 216.54 43.67 o 9 0 1 5998.59 5995.79 175.30 o 11 0 1 1100.07 1120.35 147.09 o 13 0 1 336.45 289.76 119.44 o -14 1 1 7.25 104.51 98.98 o -13 1 1 61.05 139.35 102.30 o -12 1 1 62.56 66.31 62.08 o -11 1 1 45.78 65.66 60.73 o -10 1 1 361.54 334.52 66.87 o -9 1 1 2076.97 2233.90 142.81 o -8 1 1 9.94 0.00 39.54 o -7 1 1 1543.91 1700.89 68.60 o -6 1 1 31.96 11.31 33.38 o -5 1 1 7511.49 7047.90 137.35 o -4 1 1 248.35 107.35 30.33 o -3 1 1 20454.54 19351.72 350.48 o -2 1 1 758.35 1088.88 30.33 o -1 1 1 917.25 717.58 18.68 o 0 1 1 32084.31 30080.10 265.71 o 1 1 1 7536.48 7351.90 287.55 o 2 1 1 535.88 1307.76 44.24 o 3 1 1 795.96 801.41 31.78 o 4 1 1 296.50 678.14 44.44 o 5 1 1 65.83 12.17 28.63 o 6 1 1 3618.61 3096.23 106.37 o 7 1 1 538.93 589.46 40.10 o 8 1 1 52.37 36.38 37.72 o 9 1 1 6.09 36.35 40.25 o 10 1 1 2270.92 2349.30 130.10 o 11 1 1 280.90 402.38 76.10 o 12 1 1 110.26 117.32 69.52 o 13 1 1 154.31 114.69 76.02 o 14 1 1 163.92 208.97 80.74 o -14 2 1 837.42 979.78 114.72 o -13 2 1 51.29 54.55 71.10 o -12 2 1 391.26 421.93 120.55 o -11 2 1 484.84 571.45 66.89 o -10 2 1 1186.23 1241.98 115.30 o -9 2 1 61.26 113.55 44.79 o -8 2 1 1060.23 1156.96 64.41 o -7 2 1 479.59 494.15 48.17 o -6 2 1 707.54 863.74 52.80 o -5 2 1 3115.97 2963.42 75.69 o -4 2 1 3081.82 3072.05 60.84 o -3 2 1 1483.52 2215.89 43.87 o -2 2 1 23674.76 24976.56 164.67 o -1 2 1 975.87 889.42 37.30 o 0 2 1 1054.46 1569.14 30.42 o 1 2 1 801.09 846.00 121.48 o 2 2 1 223.76 220.93 50.64 o 3 2 1 17064.23 15769.58 403.25 o 4 2 1 5.98 0.73 27.08 o 5 2 1 1485.48 1785.25 74.34 o 6 2 1 1879.27 1898.30 95.25 o 7 2 1 2033.65 2248.85 68.45 o 8 2 1 1268.94 1220.82 59.78 o 9 2 1 3.73 41.05 42.84 o 10 2 1 165.70 99.68 48.61 o 11 2 1 437.87 463.19 80.74 o 12 2 1 1236.86 1410.20 148.48 o 13 2 1 49.26 7.57 66.83 o 14 2 1 176.82 301.93 118.89 o -14 3 1 7.15 108.65 80.49 o -13 3 1 1084.76 1445.56 133.12 o -12 3 1 173.95 154.84 106.17 o -11 3 1 54.88 104.32 67.52 o -10 3 1 4.06 3.99 47.88 o -9 3 1 1103.71 1144.26 76.33 o -8 3 1 953.00 1010.89 56.35 o -7 3 1 1002.98 1246.05 70.48 o -6 3 1 22.47 11.86 31.37 o -5 3 1 470.02 286.62 37.05 o -4 3 1 536.20 679.20 44.49 o -3 3 1 13772.78 14234.64 315.20 o -2 3 1 10152.45 10553.92 195.83 o -1 3 1 10773.26 9553.24 69.90 o 0 3 1 2.37 30.35 33.16 o 1 3 1 4648.37 5774.79 65.77 o 2 3 1 48.93 25.12 31.25 o 3 3 1 21.09 20.98 31.58 o 4 3 1 10.45 7.01 30.66 o 5 3 1 279.86 281.88 34.44 o 6 3 1 577.28 795.96 46.11 o 7 3 1 6409.49 6113.64 176.70 o 8 3 1 1.67 6.47 47.16 o 9 3 1 1188.82 1283.65 88.53 o 10 3 1 316.91 266.44 81.84 o 11 3 1 3234.00 3576.44 407.00 o 12 3 1 5.02 29.66 65.18 o 13 3 1 1025.55 1015.28 168.66 o 14 3 1 1.58 3.72 68.26 o -14 4 1 308.06 468.92 246.91 o -13 4 1 18.49 50.87 108.94 o -12 4 1 213.03 228.86 77.80 o -11 4 1 733.70 613.24 92.48 o -10 4 1 2.46 0.00 58.20 o -9 4 1 34.76 7.93 50.47 o -8 4 1 1624.61 1720.08 69.93 o -7 4 1 3.42 3.69 35.35 o -6 4 1 33.45 4.03 35.33 o -5 4 1 8379.04 8383.98 112.97 o -4 4 1 3049.19 2360.04 62.67 o -3 4 1 343.28 328.36 40.27 o -2 4 1 4357.27 4909.63 119.26 o -1 4 1 9991.01 12726.65 203.75 o 0 4 1 2146.95 2267.71 44.31 o 1 4 1 454.18 293.25 36.84 o 2 4 1 7818.44 9228.06 120.92 o 3 4 1 45.55 27.31 31.70 o 4 4 1 932.57 1118.05 48.38 o 5 4 1 4059.45 4162.91 118.21 o 6 4 1 3160.14 3377.90 156.36 o 7 4 1 0.11 51.13 33.51 o 8 4 1 650.32 667.97 74.10 o 9 4 1 1015.96 1074.99 88.94 o 10 4 1 0.38 1.11 52.99 o 11 4 1 2.95 7.83 48.68 o 12 4 1 926.87 932.14 114.19 o 13 4 1 350.49 506.30 97.47 o 14 4 1 16.11 38.86 73.07 o -14 5 1 97.69 72.99 114.47 o -13 5 1 16.77 60.28 111.70 o -12 5 1 1769.96 1657.91 251.06 o -11 5 1 65.31 109.91 85.16 o -10 5 1 158.34 126.06 75.44 o -9 5 1 208.55 267.55 99.81 o -8 5 1 26.40 4.95 50.43 o -7 5 1 17.18 111.36 41.35 o -6 5 1 2581.49 2403.56 73.64 o -5 5 1 4260.25 4602.44 91.44 o -4 5 1 2601.25 3319.44 93.94 o -3 5 1 44.76 144.06 76.23 o -2 5 1 97.42 55.19 28.33 o -1 5 1 9202.84 8550.03 180.96 o 0 5 1 144.08 336.64 38.76 o 1 5 1 1896.99 2214.93 55.06 o 2 5 1 465.38 461.66 42.83 o 3 5 1 1423.32 1663.10 49.84 o 4 5 1 6912.81 7005.24 166.42 o 5 5 1 0.09 9.22 35.12 o 6 5 1 3971.01 3292.21 78.24 o 7 5 1 346.17 340.80 53.46 o 8 5 1 146.64 187.31 55.83 o 9 5 1 0.69 3.03 47.95 o 10 5 1 761.16 787.60 75.44 o 11 5 1 22.12 33.57 64.13 o 12 5 1 348.32 394.28 136.59 o 13 5 1 20.09 107.99 92.35 o 14 5 1 557.11 647.83 109.38 o -13 6 1 178.29 144.88 126.63 o -12 6 1 271.55 406.87 89.81 o -11 6 1 1024.57 1066.07 115.66 o -10 6 1 104.75 43.77 72.40 o -9 6 1 274.67 224.86 76.09 o -8 6 1 101.42 30.08 72.19 o -7 6 1 376.66 302.88 50.86 o -6 6 1 1471.35 1367.08 67.76 o -5 6 1 3736.83 3768.18 128.98 o -4 6 1 3691.31 3823.20 123.48 o -3 6 1 112.91 154.64 39.50 o -2 6 1 146.61 109.88 30.01 o -1 6 1 811.83 827.96 39.37 o 0 6 1 137.54 112.66 30.02 o 1 6 1 153.40 167.13 39.27 o 2 6 1 5584.91 5627.99 89.35 o 3 6 1 4909.99 5615.13 103.44 o 4 6 1 1414.82 1691.46 77.66 o 5 6 1 1251.49 1152.70 57.75 o 6 6 1 169.69 176.07 40.30 o 7 6 1 3.30 31.56 49.93 o 8 6 1 1.59 19.82 53.06 o 9 6 1 149.60 153.60 61.01 o 10 6 1 16.25 5.60 63.01 o 11 6 1 1627.88 1464.06 122.89 o 12 6 1 68.47 164.79 121.66 o 13 6 1 129.18 80.74 117.79 o -13 7 1 863.00 940.54 121.39 o -12 7 1 87.11 129.55 77.86 o -11 7 1 80.74 60.64 73.46 o -10 7 1 182.94 147.59 76.71 o -9 7 1 148.22 261.48 86.62 o -8 7 1 619.38 521.75 98.98 o -7 7 1 774.80 847.40 99.84 o -6 7 1 17.98 31.40 57.48 o -5 7 1 2080.21 2095.95 74.94 o -4 7 1 226.62 212.11 42.86 o -3 7 1 10490.52 9916.93 273.14 o -2 7 1 1020.70 978.93 52.61 o -1 7 1 755.31 1057.99 45.52 o 0 7 1 363.09 414.32 42.78 o 1 7 1 7654.30 6742.73 173.79 o 2 7 1 690.83 915.17 52.63 o 3 7 1 7781.12 9122.18 144.60 o 4 7 1 106.37 100.71 42.68 o 5 7 1 1667.67 1456.20 69.42 o 6 7 1 206.69 157.34 59.43 o 7 7 1 517.33 601.41 76.69 o 8 7 1 2.14 24.43 61.01 o 9 7 1 154.94 100.89 70.27 o 10 7 1 499.23 579.85 93.04 o 11 7 1 202.63 329.42 84.83 o 12 7 1 24.87 54.60 75.05 o 13 7 1 160.96 231.70 137.14 o -12 8 1 577.15 591.04 109.75 o -11 8 1 18.25 1.11 73.15 o -10 8 1 1.32 12.70 69.24 o -9 8 1 177.21 136.97 79.44 o -8 8 1 330.81 441.88 98.53 o -7 8 1 181.83 224.18 87.77 o -6 8 1 688.92 530.26 63.39 o -5 8 1 45.75 69.38 44.25 o -4 8 1 3633.72 3895.05 108.47 o -3 8 1 416.89 360.50 45.95 o -2 8 1 4251.13 3709.70 80.60 o -1 8 1 42.93 38.15 32.50 o 0 8 1 40.82 6.06 33.27 o 1 8 1 1.53 13.23 40.99 o 2 8 1 2634.91 2665.46 76.57 o 3 8 1 1033.47 927.77 58.40 o 4 8 1 682.69 857.14 58.90 o 5 8 1 131.37 109.49 45.37 o 6 8 1 159.94 139.09 67.58 o 7 8 1 41.46 39.27 65.97 o 8 8 1 1732.23 1845.83 136.19 o 9 8 1 80.10 24.34 72.51 o 10 8 1 748.35 840.12 114.06 o 11 8 1 17.03 1.11 69.05 o 12 8 1 1014.53 972.11 119.77 o -12 9 1 79.87 74.66 84.82 o -11 9 1 66.19 0.00 76.46 o -10 9 1 581.97 505.38 105.36 o -9 9 1 443.26 449.89 98.05 o -8 9 1 277.51 276.08 88.90 o -7 9 1 129.61 87.19 76.00 o -6 9 1 1394.51 1458.86 92.09 o -5 9 1 23.69 23.21 70.57 o -4 9 1 113.35 192.39 49.73 o -3 9 1 1828.48 1671.59 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