#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:00:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181211 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/90/2229001.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_2229001_Fobs loop_ _publ_author_name 'Cheng, Feng-Jie' 'Wang, Yi-Sen' 'Liu, Yan-Cheng' _publ_section_title ; Diaqua[3,5-bis(4-pyridyl)-1H-1,2,4-triazole-\kN^3^](pyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)nickel(II) ; _journal_coeditor_code CV5017 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m137 _journal_volume 67 _journal_year 2011 _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 105.690 _cell_angle_gamma 90.000 _cell_length_a 26.4340 _cell_length_b 6.0190 _cell_length_c 26.1700 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file cv5017Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 549.20 _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 3545.75 3156.01 68.40 o 6 0 0 670.05 689.17 50.65 o 8 0 0 4099.89 4602.52 156.94 o 10 0 0 4641.15 4389.86 215.26 o 12 0 0 4173.65 4141.03 198.43 o 14 0 0 40002.73 42506.75 862.11 o 16 0 0 11109.12 11331.98 401.43 o 18 0 0 19620.32 21070.00 959.61 o 20 0 0 8687.11 7683.20 1262.62 o 22 0 0 13006.44 13442.64 573.90 o 24 0 0 248.56 656.65 187.14 o 26 0 0 6043.43 5403.70 713.62 o 28 0 0 549.63 898.94 449.47 o 30 0 0 18.18 1264.52 663.87 o 1 1 0 11652.39 11120.47 112.70 o 3 1 0 18435.96 17826.98 253.43 o 5 1 0 111.67 194.90 29.88 o 7 1 0 26603.71 27020.39 331.83 o 9 1 0 9361.84 9141.75 185.15 o 11 1 0 6030.30 5834.43 149.30 o 13 1 0 7708.03 7589.33 187.35 o 15 1 0 6558.84 6600.68 208.04 o 17 1 0 2360.50 2451.93 142.55 o 19 1 0 1441.86 1371.90 137.30 o 21 1 0 3029.86 2855.34 180.96 o 23 1 0 567.67 1003.58 180.86 o 25 1 0 1055.82 962.25 215.50 o 27 1 0 2077.25 1693.85 256.42 o 29 1 0 1088.43 1431.39 391.01 o 0 2 0 151.10 131.20 167.69 o 2 2 0 720.68 710.15 40.26 o 4 2 0 4061.67 4065.53 103.85 o 6 2 0 2716.07 3140.49 113.45 o 8 2 0 30478.06 33190.66 466.79 o 10 2 0 2449.02 2309.83 111.15 o 12 2 0 0.32 135.40 86.02 o 14 2 0 707.32 745.48 84.71 o 16 2 0 810.78 950.01 208.27 o 18 2 0 60.96 351.15 127.17 o 20 2 0 2035.20 2451.90 224.76 o 22 2 0 2635.42 2436.99 260.61 o 24 2 0 2698.61 2278.64 271.88 o 26 2 0 1211.85 1758.61 276.24 o 28 2 0 37.84 297.38 283.26 o 1 3 0 1326.31 1344.69 77.11 o 3 3 0 2081.02 1703.20 77.68 o 5 3 0 19258.11 19535.75 478.36 o 7 3 0 21910.91 22004.56 433.88 o 9 3 0 700.15 394.04 73.32 o 11 3 0 4735.23 4371.81 171.66 o 13 3 0 4170.17 4368.31 218.30 o 15 3 0 23800.07 24317.90 527.71 o 17 3 0 750.45 675.45 107.59 o 19 3 0 786.10 1166.31 199.50 o 21 3 0 26.58 306.51 160.46 o 23 3 0 370.55 567.46 212.15 o 25 3 0 659.88 594.69 397.41 o 27 3 0 79.78 826.07 454.95 o 0 4 0 14633.64 14137.53 470.23 o 2 4 0 22598.01 23973.25 603.53 o 4 4 0 8134.62 7909.57 303.09 o 6 4 0 36.48 190.97 101.80 o 8 4 0 3293.81 3257.13 186.64 o 10 4 0 27.73 337.64 206.52 o 12 4 0 1454.23 1460.68 222.42 o 14 4 0 1454.27 1512.82 174.20 o 16 4 0 22.38 128.63 183.23 o 18 4 0 2555.18 2492.73 311.45 o 20 4 0 1938.39 1733.47 277.05 o 22 4 0 3359.86 3628.51 336.65 o 24 4 0 1935.82 2246.74 321.92 o 1 5 0 41.11 6.28 64.55 o 3 5 0 31.25 275.50 230.91 o 5 5 0 35.12 236.41 120.22 o 7 5 0 804.36 672.52 195.82 o 9 5 0 0.38 48.21 95.08 o 11 5 0 743.90 1012.91 169.13 o 13 5 0 7.71 13.94 100.49 o 15 5 0 224.93 285.18 155.54 o 17 5 0 5.02 658.80 681.74 o 19 5 0 75.01 558.04 306.51 o 21 5 0 141.89 746.48 282.53 o 0 6 0 18374.42 17330.02 1182.03 o 2 6 0 589.67 730.85 271.59 o 4 6 0 96.58 287.80 288.46 o 6 6 0 2336.72 2182.80 297.59 o 8 6 0 884.64 985.20 181.45 o 10 6 0 2339.72 1544.27 247.18 o 12 6 0 495.81 820.85 208.56 o 14 6 0 2554.75 2247.73 347.31 o 16 6 0 1047.10 1149.13 374.63 o 1 7 0 13.19 397.81 293.69 o 3 7 0 1074.07 1853.31 440.34 o 5 7 0 1817.89 2408.41 410.74 o -29 1 1 19.23 -317.51 382.11 o -27 1 1 367.50 100.67 170.63 o -25 1 1 2284.39 2233.44 239.75 o -23 1 1 66.65 441.24 208.95 o -21 1 1 11178.48 11514.22 357.18 o -19 1 1 13147.88 13752.67 370.14 o -17 1 1 20996.26 21868.65 462.84 o -15 1 1 5468.32 5134.30 168.23 o -13 1 1 8931.16 9563.70 218.76 o -11 1 1 5309.54 5258.56 141.95 o -9 1 1 6224.20 6645.21 153.14 o -7 1 1 106.63 160.96 37.69 o -5 1 1 14843.01 15037.00 390.18 o -3 1 1 6517.70 7230.78 276.27 o -1 1 1 17319.95 15945.54 204.05 o 1 1 1 79999.98 75895.78 629.51 o 3 1 1 250.28 241.15 44.25 o 5 1 1 57920.74 57066.38 926.94 o 7 1 1 25039.35 24606.58 297.55 o 9 1 1 5936.71 5550.15 123.48 o 11 1 1 8566.74 8816.90 192.49 o 13 1 1 2253.87 2348.68 126.40 o 15 1 1 1625.11 1798.64 107.17 o 17 1 1 1617.88 1541.44 111.48 o 19 1 1 126.75 462.85 169.93 o 21 1 1 859.08 998.69 176.75 o 23 1 1 5082.86 5263.33 328.72 o 25 1 1 6945.15 6458.16 381.33 o 27 1 1 6010.99 5594.36 529.19 o 29 1 1 2078.34 2440.60 456.16 o -28 2 1 3741.86 3836.27 366.83 o -26 2 1 6188.73 6356.62 440.92 o -24 2 1 15060.42 14951.30 613.15 o -22 2 1 3167.54 3367.82 279.46 o -20 2 1 1272.58 843.59 131.74 o -18 2 1 2477.14 2487.60 190.19 o -16 2 1 566.85 631.61 87.69 o -14 2 1 4495.06 4346.70 179.23 o -12 2 1 21907.44 22427.37 412.73 o -10 2 1 9031.41 8441.81 207.19 o -8 2 1 1863.60 2123.80 122.24 o -6 2 1 92.61 134.14 61.70 o -4 2 1 6426.70 5894.10 185.54 o -2 2 1 6732.57 6376.32 151.82 o 0 2 1 360.58 300.52 86.50 o 2 2 1 1419.04 1467.97 54.75 o 4 2 1 72.71 87.17 58.13 o 6 2 1 5565.15 6175.05 197.59 o 8 2 1 1846.39 2194.76 102.80 o 10 2 1 18785.80 19066.96 338.04 o 12 2 1 8891.85 8087.67 242.65 o 14 2 1 25519.28 26335.31 482.06 o 16 2 1 7234.16 7171.49 235.08 o 18 2 1 1126.57 1087.12 156.39 o 20 2 1 2745.92 2830.53 257.35 o 22 2 1 6435.19 5962.19 370.43 o 24 2 1 509.18 499.94 178.66 o 26 2 1 459.12 763.79 227.42 o 28 2 1 2415.62 2952.68 431.06 o -27 3 1 5.62 -18.15 162.56 o -25 3 1 34.69 975.61 933.27 o -23 3 1 987.86 768.48 202.88 o -21 3 1 59.08 65.90 128.81 o -19 3 1 535.17 579.48 109.70 o -17 3 1 23.44 348.03 220.69 o -15 3 1 5055.87 4694.57 233.66 o -13 3 1 1112.56 1004.61 111.80 o -11 3 1 1785.87 1817.48 160.07 o -9 3 1 921.32 1105.65 102.38 o -7 3 1 11.89 128.06 100.98 o -5 3 1 3074.34 2944.84 265.14 o -3 3 1 1473.40 1575.33 94.31 o -1 3 1 4861.06 4507.95 417.90 o 1 3 1 213.16 311.15 78.57 o 3 3 1 7996.13 8669.98 187.70 o 5 3 1 1043.49 967.97 64.22 o 7 3 1 1772.50 1513.79 74.45 o 9 3 1 1075.93 1274.32 173.67 o 11 3 1 696.74 810.06 132.07 o 13 3 1 685.90 526.50 83.80 o 15 3 1 1407.23 1228.57 141.36 o 17 3 1 1060.85 1193.52 200.32 o 19 3 1 27.28 518.10 229.03 o 21 3 1 1825.08 1552.81 215.74 o 23 3 1 8.22 284.22 238.69 o 25 3 1 914.98 874.61 300.75 o 27 3 1 462.07 476.94 236.06 o -24 4 1 2640.81 2564.88 361.08 o -22 4 1 110.67 138.80 212.20 o -20 4 1 54.36 314.28 566.97 o -18 4 1 928.63 977.20 158.47 o -16 4 1 4253.25 3828.81 231.83 o -14 4 1 2192.40 1883.43 161.54 o -12 4 1 4851.94 4812.11 226.79 o -10 4 1 7236.57 7425.40 272.41 o -8 4 1 1939.14 2210.60 148.51 o -6 4 1 3684.65 3769.54 195.56 o -4 4 1 3268.29 2918.95 170.41 o -2 4 1 9554.87 9954.67 268.71 o 0 4 1 1197.60 1403.95 143.45 o 2 4 1 161.21 182.32 57.16 o 4 4 1 8778.49 9148.51 236.05 o 6 4 1 1901.22 1889.82 139.78 o 8 4 1 1906.15 1858.68 163.76 o 10 4 1 5039.48 4921.27 231.75 o 12 4 1 5989.10 5829.55 250.29 o 14 4 1 1458.48 1407.08 158.02 o 16 4 1 727.70 852.18 162.32 o 18 4 1 811.57 758.77 223.77 o 20 4 1 3233.19 3054.41 305.77 o 22 4 1 582.33 925.61 383.40 o 24 4 1 11.33 259.75 192.98 o -21 5 1 6221.20 5994.58 797.47 o -19 5 1 4482.53 4366.43 938.32 o -17 5 1 7158.44 7058.02 503.28 o -15 5 1 4050.41 3712.13 270.10 o -13 5 1 2290.54 2488.15 223.45 o -11 5 1 955.36 1031.92 163.29 o -9 5 1 19.08 43.26 112.86 o -7 5 1 142.00 214.09 120.41 o -5 5 1 6583.35 6481.46 348.07 o -3 5 1 2827.14 2692.22 228.06 o -1 5 1 1271.44 1126.57 129.96 o 1 5 1 4687.74 4712.79 219.36 o 3 5 1 7123.33 6962.14 346.67 o 5 5 1 13876.69 14976.63 467.50 o 7 5 1 7904.74 8329.49 350.65 o 9 5 1 2515.59 2840.55 222.66 o 11 5 1 1650.67 1636.23 516.69 o 13 5 1 316.73 356.85 160.90 o 15 5 1 1288.40 1262.93 209.37 o 17 5 1 57.62 357.39 220.21 o 19 5 1 1691.35 1532.94 328.93 o 21 5 1 2734.72 3007.95 357.92 o -16 6 1 355.26 558.91 284.52 o -14 6 1 744.26 602.47 166.63 o -12 6 1 1554.21 1630.74 315.00 o -10 6 1 1695.18 1583.04 342.90 o -8 6 1 2286.17 2168.60 262.11 o -6 6 1 242.14 312.96 167.92 o -4 6 1 5907.35 5397.33 378.00 o -2 6 1 796.12 1200.12 206.85 o 0 6 1 26.57 -1.60 162.15 o 2 6 1 37.42 -55.85 164.25 o 4 6 1 284.52 462.35 217.29 o 6 6 1 1334.73 1314.03 306.77 o 8 6 1 1807.59 1775.19 270.89 o 10 6 1 1854.58 2377.06 406.38 o 12 6 1 163.17 922.19 259.16 o 14 6 1 1898.38 1849.41 376.55 o 16 6 1 947.20 1200.71 723.70 o -5 7 1 3.70 231.40 440.52 o -3 7 1 1.32 441.72 310.77 o -1 7 1 18.96 -65.36 258.33 o 1 7 1 743.97 1172.45 364.20 o 3 7 1 173.86 826.07 515.43 o 5 7 1 874.98 939.21 361.50 o -30 0 2 24.34 137.45 388.98 o -28 0 2 2324.03 1759.57 637.84 o -26 0 2 168.27 438.88 206.16 o -24 0 2 101.65 715.05 473.51 o -22 0 2 120.14 442.59 207.55 o -20 0 2 1870.22 2049.32 270.81 o -18 0 2 4507.05 4215.50 279.50 o -16 0 2 18123.94 17393.52 536.17 o -14 0 2 46769.54 48358.25 810.23 o -12 0 2 259689.66 289326.94 3760.77 o -10 0 2 40071.08 41393.07 602.34 o -8 0 2 10903.76 11347.46 232.71 o -6 0 2 32166.70 31935.47 473.38 o -4 0 2 96.54 136.75 27.39 o 4 0 2 23877.47 24219.42 1283.93 o 6 0 2 78397.16 78678.75 1483.00 o 8 0 2 24382.42 24390.86 667.31 o 10 0 2 95221.68 101678.15 2758.10 o 12 0 2 63027.53 68927.84 1090.45 o 14 0 2 3254.21 3810.85 443.42 o 16 0 2 2094.84 1889.75 233.02 o 18 0 2 3467.32 3583.77 224.02 o 20 0 2 529.13 396.13 161.51 o 22 0 2 895.73 1087.69 167.29 o 24 0 2 8008.19 9564.40 962.63 o 26 0 2 3024.37 3761.26 740.98 o 28 0 2 3310.35 3296.62 668.12 o -29 1 2 2326.86 2220.11 410.58 o -27 1 2 2413.79 2094.51 300.21 o -25 1 2 5514.56 5322.00 362.87 o -23 1 2 122.61 74.69 114.21 o -21 1 2 1730.27 1700.08 205.86 o -19 1 2 3760.87 3716.32 181.07 o -17 1 2 112.53 311.95 96.08 o -15 1 2 461.63 704.61 78.76 o -13 1 2 2275.09 2409.10 110.56 o -11 1 2 5000.86 4688.15 149.04 o -9 1 2 2501.13 2227.06 92.20 o -7 1 2 9883.53 9497.42 172.71 o -5 1 2 6930.87 6631.02 200.22 o -3 1 2 15933.11 16263.75 250.59 o -1 1 2 26626.24 26468.92 274.27 o 1 1 2 66027.02 64056.97 968.55 o 3 1 2 23323.69 22754.18 681.20 o 5 1 2 742.55 594.57 33.49 o 7 1 2 648.40 453.17 68.85 o 9 1 2 21395.20 20975.52 290.83 o 11 1 2 33303.04 34827.29 455.43 o 13 1 2 1236.01 1098.20 74.93 o 15 1 2 10041.06 9558.55 235.26 o 17 1 2 2577.32 2388.39 156.56 o 19 1 2 2024.08 2306.49 195.50 o 21 1 2 8635.29 7856.10 358.33 o 23 1 2 18.38 179.81 169.82 o 25 1 2 869.41 832.28 195.20 o 27 1 2 53.98 -143.72 245.19 o 29 1 2 14.03 23.37 357.36 o -28 2 2 2.46 292.02 487.25 o -26 2 2 68.11 275.69 237.33 o -24 2 2 0.64 37.86 135.07 o -22 2 2 6.51 142.64 177.67 o -20 2 2 10251.29 9981.51 309.66 o -18 2 2 115.89 324.89 116.47 o -16 2 2 241.46 104.16 104.55 o -14 2 2 815.81 862.90 163.29 o -12 2 2 137.71 123.62 68.82 o -10 2 2 133.67 381.21 122.54 o -8 2 2 79.21 101.48 44.36 o -6 2 2 1128.83 1147.46 72.42 o -4 2 2 8482.04 8471.10 182.19 o -2 2 2 4434.05 4518.46 104.96 o 0 2 2 1073.54 1184.72 83.20 o 2 2 2 2092.24 2052.02 140.62 o 4 2 2 488.16 434.26 98.41 o 6 2 2 915.33 1035.90 94.23 o 8 2 2 1226.88 1392.32 81.35 o 10 2 2 6654.53 6761.77 184.35 o 12 2 2 2604.43 2366.74 123.64 o 14 2 2 10658.62 10782.37 266.54 o 16 2 2 0.59 52.55 104.39 o 18 2 2 23.16 98.93 139.29 o 20 2 2 2860.93 2978.36 395.80 o 22 2 2 703.39 634.32 198.41 o 24 2 2 441.36 488.23 250.69 o 26 2 2 1494.14 1162.58 262.36 o 28 2 2 94.77 607.85 542.92 o -27 3 2 3409.79 3489.18 398.53 o -25 3 2 167.92 99.29 188.63 o -23 3 2 4245.59 4210.43 338.65 o -21 3 2 271.85 307.29 130.69 o -19 3 2 5878.11 6207.36 286.35 o -17 3 2 11354.75 10554.76 445.96 o -15 3 2 935.08 960.00 117.92 o -13 3 2 893.13 730.94 95.49 o -11 3 2 67.03 114.08 117.45 o -9 3 2 36.59 284.99 64.58 o -7 3 2 614.69 502.66 78.80 o -5 3 2 20158.65 20580.35 463.51 o -3 3 2 16924.70 16816.59 319.32 o -1 3 2 14841.30 15149.36 289.59 o 1 3 2 16667.76 17333.85 414.27 o 3 3 2 22546.73 24653.51 368.56 o 5 3 2 4070.74 4707.09 134.24 o 7 3 2 853.08 969.74 137.89 o 9 3 2 799.63 567.28 172.81 o 11 3 2 3334.89 3251.39 168.79 o 13 3 2 9875.89 9662.74 334.15 o 15 3 2 12776.45 12099.62 356.28 o 17 3 2 12810.77 12834.35 479.89 o 19 3 2 938.37 1513.07 316.46 o 21 3 2 1229.66 1523.74 237.16 o 23 3 2 1426.56 1115.88 244.64 o 25 3 2 1191.02 1183.56 263.13 o -24 4 2 600.11 550.28 234.82 o -22 4 2 1831.35 1293.64 556.04 o -20 4 2 222.19 486.05 189.90 o -18 4 2 673.49 590.31 164.47 o -16 4 2 2286.73 2260.98 191.84 o -14 4 2 27188.44 26389.39 597.03 o -12 4 2 5040.51 4818.48 223.13 o -10 4 2 5837.07 5763.93 235.79 o -8 4 2 3182.70 2821.91 179.55 o -6 4 2 1832.71 1698.05 138.27 o -4 4 2 1560.28 1623.85 167.40 o -2 4 2 624.34 640.68 82.81 o 0 4 2 1446.02 1110.21 214.73 o 2 4 2 1387.95 1280.82 97.02 o 4 4 2 5575.94 5179.22 174.59 o 6 4 2 11833.57 12418.91 363.92 o 8 4 2 6077.16 6094.11 249.40 o 10 4 2 10552.70 10347.60 424.65 o 12 4 2 5211.62 5326.00 256.59 o 14 4 2 5667.16 4470.85 400.75 o 16 4 2 30.33 170.38 191.38 o 18 4 2 62.78 355.71 200.67 o 20 4 2 71.67 613.30 195.19 o 22 4 2 882.62 1033.18 238.40 o 24 4 2 1814.56 1842.75 335.96 o -21 5 2 10.17 51.74 204.41 o -19 5 2 345.92 800.59 225.94 o -17 5 2 261.86 481.96 168.95 o -15 5 2 1672.54 1605.95 312.01 o -13 5 2 74.00 237.75 186.29 o -11 5 2 244.53 592.36 141.39 o -9 5 2 45.20 -31.00 105.83 o -7 5 2 705.82 1071.14 161.04 o -5 5 2 2216.78 2067.77 346.11 o -3 5 2 1581.65 1583.42 188.37 o -1 5 2 2.08 1.83 101.55 o 1 5 2 906.59 940.92 179.65 o 3 5 2 1031.69 1021.54 212.75 o 5 5 2 295.51 207.57 170.09 o 7 5 2 610.98 740.11 192.20 o 9 5 2 4.62 320.59 448.77 o 11 5 2 759.39 952.47 177.83 o 13 5 2 1597.58 1354.21 359.37 o 15 5 2 207.41 671.36 354.62 o 17 5 2 0.22 -71.34 167.23 o 19 5 2 4.82 -133.32 291.39 o 21 5 2 0.09 540.67 221.09 o -16 6 2 2353.15 2438.91 356.30 o -14 6 2 2718.56 2747.77 335.73 o -12 6 2 5359.88 5609.93 343.80 o -10 6 2 30.59 145.63 137.41 o -8 6 2 125.46 269.92 212.08 o -6 6 2 1249.67 939.81 241.61 o -4 6 2 3987.30 3690.36 323.04 o -2 6 2 1911.75 1783.18 437.47 o 0 6 2 2972.08 2989.20 393.11 o 2 6 2 10082.65 9799.71 601.90 o 4 6 2 681.32 898.16 247.70 o 6 6 2 575.77 567.98 201.12 o 8 6 2 1179.91 1649.76 277.80 o 10 6 2 3506.54 3295.21 361.84 o 12 6 2 2542.58 2877.87 332.28 o 14 6 2 5.28 793.06 746.34 o -5 7 2 1499.39 1679.88 424.06 o -3 7 2 1739.97 1640.12 373.39 o -1 7 2 2056.54 1707.65 400.93 o 1 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