#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221771.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_2221771_Fobs loop_ _publ_author_name 'Dong, Lin Yi' _publ_section_title ; Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-\kN)cobalt(II) dihydrate ; _journal_coeditor_code NG2566 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m487 _journal_page_last m488 _journal_volume 65 _journal_year 2009 _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 107.34 _cell_angle_gamma 90.000 _cell_length_a 7.366 _cell_length_b 15.654 _cell_length_c 11.857 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ng2566Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 155.42 _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+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 2 0 0 1854.49 1732.71 32.20 o 3 0 0 136.61 104.44 7.19 o 4 0 0 18.91 21.49 7.77 o 5 0 0 917.09 837.99 43.59 o 6 0 0 289.28 248.46 28.04 o 7 0 0 451.70 483.83 44.13 o 8 0 0 728.70 661.03 77.64 o 1 1 0 370.04 343.90 10.55 o 2 1 0 17688.31 18131.69 132.88 o 3 1 0 276.02 293.60 9.18 o 4 1 0 666.01 668.93 17.54 o 5 1 0 30.71 62.80 13.41 o 6 1 0 13.39 14.12 11.11 o 7 1 0 81.24 57.98 17.19 o 8 1 0 55.37 61.36 21.70 o 1 2 0 5226.76 5036.52 85.56 o 2 2 0 8513.97 9521.61 180.41 o 3 2 0 528.84 489.84 15.37 o 4 2 0 1171.46 1195.21 35.50 o 5 2 0 1261.22 1241.95 31.56 o 6 2 0 52.70 55.61 13.80 o 7 2 0 116.86 119.62 19.81 o 8 2 0 331.55 317.58 37.59 o 1 3 0 7.29 11.06 3.19 o 2 3 0 1271.57 1268.14 23.54 o 3 3 0 648.09 669.09 16.57 o 4 3 0 277.34 286.94 16.03 o 5 3 0 324.96 316.30 17.77 o 6 3 0 5.94 17.51 18.78 o 7 3 0 31.70 44.47 17.30 o 8 3 0 19.21 32.97 17.86 o 0 4 0 14466.74 14425.39 117.02 o 1 4 0 2112.47 1994.70 36.25 o 2 4 0 43.51 50.82 3.22 o 3 4 0 532.45 600.08 16.23 o 4 4 0 3919.28 3906.37 65.22 o 5 4 0 658.96 614.79 27.88 o 6 4 0 101.54 128.25 19.39 o 7 4 0 405.17 445.63 31.04 o 8 4 0 244.82 280.50 31.53 o 1 5 0 5.70 22.02 3.97 o 2 5 0 711.43 744.07 16.54 o 3 5 0 37.27 33.08 6.59 o 4 5 0 195.92 194.59 11.93 o 5 5 0 65.38 90.27 11.76 o 6 5 0 89.32 87.22 13.17 o 7 5 0 66.26 74.26 17.20 o 8 5 0 19.96 17.93 17.27 o 0 6 0 1541.85 1342.59 24.49 o 1 6 0 6947.65 6463.09 210.29 o 2 6 0 3.73 12.56 4.54 o 3 6 0 815.11 752.51 15.80 o 4 6 0 2742.72 2791.63 53.81 o 5 6 0 354.89 325.87 18.39 o 6 6 0 176.01 171.85 15.84 o 7 6 0 188.63 191.20 24.40 o 8 6 0 177.59 194.18 30.44 o 1 7 0 375.75 387.65 13.79 o 2 7 0 1015.80 1074.31 18.14 o 3 7 0 112.47 122.77 8.33 o 4 7 0 61.23 70.13 9.50 o 5 7 0 62.43 59.61 10.94 o 6 7 0 5.32 35.98 16.25 o 7 7 0 142.71 163.71 25.54 o 0 8 0 2155.23 1933.45 62.02 o 1 8 0 849.26 814.66 23.63 o 2 8 0 838.75 787.32 20.83 o 3 8 0 878.15 828.34 44.62 o 4 8 0 1984.93 1939.53 75.51 o 5 8 0 1012.68 1035.42 38.20 o 6 8 0 376.79 348.13 22.73 o 7 8 0 139.50 165.79 28.59 o 1 9 0 1962.67 1972.49 52.62 o 2 9 0 250.67 284.78 12.74 o 3 9 0 148.91 158.43 10.98 o 4 9 0 412.03 402.87 22.98 o 5 9 0 276.56 247.99 22.36 o 6 9 0 107.23 78.10 18.15 o 7 9 0 255.63 228.88 28.45 o 0 10 0 978.53 981.23 27.45 o 1 10 0 407.29 365.94 16.21 o 2 10 0 55.54 65.36 8.90 o 3 10 0 407.76 385.15 17.25 o 4 10 0 90.60 108.70 15.12 o 5 10 0 87.90 95.26 17.96 o 6 10 0 316.24 294.54 30.36 o 7 10 0 205.72 222.49 29.40 o 1 11 0 1423.00 1444.89 34.51 o 2 11 0 14.17 58.23 12.13 o 3 11 0 1.76 17.63 12.83 o 4 11 0 0.00 -4.21 10.94 o 5 11 0 0.01 5.67 10.49 o 6 11 0 43.71 54.57 19.94 o 0 12 0 1801.39 1825.23 75.11 o 1 12 0 311.84 310.68 18.31 o 2 12 0 928.62 846.03 28.18 o 3 12 0 914.20 928.58 31.59 o 4 12 0 319.59 319.82 25.20 o 5 12 0 396.28 413.66 31.80 o 6 12 0 311.95 305.54 32.23 o 1 13 0 926.10 903.44 34.58 o 2 13 0 36.91 51.25 12.28 o 3 13 0 12.45 34.00 11.38 o 4 13 0 1.06 5.44 10.97 o 5 13 0 39.71 47.46 16.42 o 6 13 0 10.44 15.09 17.54 o 0 14 0 63.66 80.10 23.64 o 1 14 0 360.58 385.31 24.35 o 2 14 0 363.85 372.85 20.92 o 3 14 0 403.91 425.84 24.80 o 4 14 0 394.33 372.42 28.72 o 5 14 0 188.98 222.67 27.77 o 1 15 0 114.57 94.52 18.20 o 2 15 0 1009.19 909.68 42.26 o 3 15 0 135.42 118.37 17.38 o 4 15 0 11.81 23.47 14.38 o 5 15 0 95.63 126.72 24.58 o 0 16 0 1522.39 1418.23 76.70 o 1 16 0 286.86 230.75 24.85 o 2 16 0 981.68 988.34 46.37 o 3 16 0 414.49 409.20 31.69 o 4 16 0 120.68 150.26 25.55 o 1 17 0 15.68 18.32 15.18 o 2 17 0 0.87 9.43 16.52 o 3 17 0 253.03 348.65 32.29 o 0 18 0 75.19 46.79 24.74 o 1 18 0 176.60 182.88 26.49 o 2 18 0 29.28 23.02 18.54 o -8 1 1 22.65 55.72 20.40 o -7 1 1 245.75 199.41 22.42 o -6 1 1 126.80 138.26 15.85 o -5 1 1 1547.18 1381.44 51.82 o -4 1 1 2008.94 1925.73 39.71 o -3 1 1 210.66 211.70 8.34 o -2 1 1 22185.47 23208.87 143.05 o -1 1 1 6674.78 6576.36 62.49 o 1 1 1 3690.15 3407.01 45.35 o 2 1 1 1326.07 1362.42 18.98 o 3 1 1 4914.80 5013.52 80.68 o 4 1 1 831.80 848.96 21.77 o 5 1 1 327.57 358.64 20.57 o 6 1 1 709.88 694.14 33.15 o 7 1 1 358.49 360.71 28.06 o 8 1 1 117.04 107.18 24.00 o -8 2 1 1.57 14.73 18.84 o -7 2 1 28.87 52.19 23.85 o -6 2 1 233.02 235.79 20.72 o -5 2 1 318.74 318.48 14.74 o -4 2 1 1763.41 1826.68 38.95 o -3 2 1 2078.16 2185.39 40.76 o -2 2 1 4094.31 4194.03 40.83 o -1 2 1 32.47 29.58 2.66 o 0 2 1 247.74 224.75 3.41 o 1 2 1 459.12 464.81 9.00 o 2 2 1 2331.27 2544.15 38.40 o 3 2 1 111.12 119.85 10.10 o 4 2 1 65.67 68.18 7.31 o 5 2 1 92.22 71.87 8.92 o 6 2 1 132.14 170.93 18.54 o 7 2 1 109.60 127.32 20.12 o 8 2 1 1.87 8.65 14.37 o -8 3 1 135.40 119.87 26.84 o -7 3 1 305.79 292.06 26.94 o -6 3 1 949.43 932.81 38.00 o -5 3 1 1007.25 1002.92 29.08 o -4 3 1 35.02 40.03 6.83 o -3 3 1 563.48 517.74 14.51 o -2 3 1 34.09 41.53 4.47 o -1 3 1 895.05 808.78 14.59 o 0 3 1 2625.91 2440.77 23.67 o 1 3 1 238.88 256.10 5.50 o 2 3 1 1146.85 1097.96 17.82 o 3 3 1 2002.00 2095.13 38.89 o 4 3 1 93.11 89.55 11.39 o 5 3 1 2.78 16.71 12.54 o 6 3 1 444.24 430.42 27.39 o 7 3 1 239.54 285.68 26.78 o 8 3 1 128.19 141.85 24.68 o -8 4 1 1.55 32.06 17.99 o -7 4 1 30.73 66.51 24.24 o -6 4 1 60.14 79.66 12.23 o -5 4 1 50.34 73.14 17.39 o -4 4 1 11.27 14.40 6.17 o -3 4 1 13.72 21.17 5.43 o -2 4 1 708.89 685.95 13.62 o -1 4 1 5674.42 5488.63 136.19 o 0 4 1 95.41 89.73 3.08 o 1 4 1 264.59 246.20 5.77 o 2 4 1 379.88 373.16 8.59 o 3 4 1 5.36 5.35 5.31 o 4 4 1 12.04 12.31 5.91 o 5 4 1 38.73 48.97 10.32 o 6 4 1 55.91 98.26 17.45 o 7 4 1 8.47 -3.94 20.84 o 8 4 1 2.74 44.69 31.89 o -8 5 1 173.09 198.38 27.30 o -7 5 1 137.87 122.24 19.83 o -6 5 1 1391.58 1391.88 51.51 o -5 5 1 543.15 524.61 21.31 o -4 5 1 713.51 673.61 21.27 o -3 5 1 798.79 736.84 17.66 o -2 5 1 11.35 14.16 3.09 o -1 5 1 5604.90 5330.78 53.70 o 0 5 1 3392.35 3269.04 32.38 o 1 5 1 19.40 42.80 4.60 o 2 5 1 3469.92 3636.47 44.18 o 3 5 1 1280.36 1270.25 35.08 o 4 5 1 349.04 318.43 16.85 o 5 5 1 376.97 367.20 18.39 o 6 5 1 169.65 168.33 16.98 o 7 5 1 661.98 647.52 39.92 o 8 5 1 149.10 128.22 26.00 o -8 6 1 21.29 10.82 15.60 o -7 6 1 7.91 27.65 15.33 o -6 6 1 18.50 33.01 12.60 o -5 6 1 66.91 74.21 10.76 o -4 6 1 44.91 59.78 8.44 o -3 6 1 78.31 100.42 10.82 o -2 6 1 1594.60 1695.42 25.18 o -1 6 1 3760.46 3900.64 45.88 o 0 6 1 8.21 13.58 3.18 o 1 6 1 180.92 195.59 8.15 o 2 6 1 42.90 65.47 4.43 o 3 6 1 753.28 745.20 16.36 o 4 6 1 108.33 116.98 10.68 o 5 6 1 202.18 211.26 15.55 o 6 6 1 17.60 28.53 9.79 o 7 6 1 8.65 72.16 24.48 o -8 7 1 204.97 252.43 32.79 o -7 7 1 180.57 156.04 24.32 o -6 7 1 332.05 318.80 21.19 o -5 7 1 209.37 213.97 15.53 o -4 7 1 331.08 320.86 15.72 o -3 7 1 251.85 216.66 13.74 o -2 7 1 220.04 207.21 7.61 o -1 7 1 11928.66 11875.24 229.10 o 0 7 1 6305.49 6324.81 57.52 o 1 7 1 2604.58 2684.86 47.86 o 2 7 1 2929.22 3146.06 51.68 o 3 7 1 1537.72 1603.40 29.17 o 4 7 1 1511.25 1488.08 36.93 o 5 7 1 119.81 124.55 13.44 o 6 7 1 34.41 60.08 13.98 o 7 7 1 242.39 307.68 29.22 o -7 8 1 0.02 0.27 8.95 o -6 8 1 19.94 20.33 11.23 o -5 8 1 14.91 22.54 15.38 o -4 8 1 122.75 134.07 10.89 o -3 8 1 409.28 411.89 16.09 o -2 8 1 319.74 374.22 11.27 o -1 8 1 350.56 417.18 14.98 o 0 8 1 101.55 112.73 8.71 o 1 8 1 0.00 21.19 6.63 o 2 8 1 429.03 472.96 18.55 o 3 8 1 0.87 6.62 5.45 o 4 8 1 215.13 194.35 12.94 o 5 8 1 18.57 21.19 10.09 o 6 8 1 8.79 7.79 9.80 o 7 8 1 0.07 53.07 24.92 o -7 9 1 30.23 34.36 17.76 o -6 9 1 3.65 28.84 11.89 o -5 9 1 550.16 598.80 32.35 o -4 9 1 1110.07 1064.75 29.27 o -3 9 1 281.55 250.30 10.30 o -2 9 1 428.68 413.74 15.86 o -1 9 1 678.81 627.45 19.05 o 0 9 1 611.38 538.48 17.87 o 1 9 1 62.93 76.32 11.11 o 2 9 1 612.85 597.09 20.31 o 3 9 1 1798.38 1848.39 42.34 o 4 9 1 2112.55 2099.08 59.45 o 5 9 1 15.92 28.14 12.73 o 6 9 1 35.25 38.66 16.66 o 7 9 1 5.44 64.17 27.01 o -7 10 1 22.10 -13.59 35.85 o -6 10 1 0.25 19.01 26.14 o -5 10 1 11.11 27.38 12.70 o -4 10 1 183.40 181.82 17.44 o -3 10 1 926.80 906.65 28.10 o -2 10 1 11.23 24.02 6.76 o -1 10 1 7.46 12.44 8.24 o 0 10 1 0.38 11.41 4.81 o 1 10 1 209.87 196.12 13.32 o 2 10 1 66.31 77.70 9.82 o 3 10 1 330.43 344.92 17.95 o 4 10 1 1.52 21.13 10.89 o 5 10 1 530.74 479.78 30.20 o 6 10 1 55.92 83.10 18.87 o 7 10 1 14.78 29.19 22.37 o -7 11 1 65.27 83.93 26.24 o -6 11 1 5.87 47.24 17.61 o -5 11 1 273.97 270.43 23.80 o -4 11 1 979.78 896.89 30.38 o -3 11 1 124.63 133.94 20.06 o -2 11 1 995.83 959.22 32.77 o -1 11 1 2342.75 2363.09 47.34 o 0 11 1 459.69 413.09 22.01 o 1 11 1 276.37 237.73 17.71 o 2 11 1 18.63 22.11 9.66 o 3 11 1 944.07 935.43 32.71 o 4 11 1 1119.42 1152.63 46.56 o 5 11 1 824.06 742.62 38.69 o 6 11 1 29.35 86.25 28.99 o -6 12 1 7.60 48.10 21.21 o -5 12 1 2.04 -3.33 10.80 o -4 12 1 60.17 79.28 12.28 o -3 12 1 0.00 6.04 8.97 o -2 12 1 334.36 338.65 21.08 o -1 12 1 1318.94 1350.44 42.84 o 0 12 1 133.27 128.44 17.93 o 1 12 1 1.33 11.47 8.15 o 2 12 1 3.40 28.99 11.45 o 3 12 1 125.05 110.63 13.62 o 4 12 1 73.58 102.89 18.09 o 5 12 1 1.26 6.51 20.30 o 6 12 1 0.09 29.98 19.43 o -6 13 1 3.46 41.23 24.02 o -5 13 1 460.84 520.26 37.25 o -4 13 1 348.35 352.94 23.42 o -3 13 1 690.02 678.69 27.63 o -2 13 1 302.21 301.68 18.14 o -1 13 1 202.64 220.89 17.77 o 0 13 1 1505.92 1489.17 48.80 o 1 13 1 5.56 19.78 10.24 o 2 13 1 171.86 201.97 15.82 o 3 13 1 773.72 804.11 33.00 o 4 13 1 865.21 824.01 41.74 o 5 13 1 33.09 36.11 20.80 o -5 14 1 5.44 28.71 15.89 o -4 14 1 5.20 37.30 18.37 o -3 14 1 427.74 384.09 23.27 o -2 14 1 8.13 44.99 15.69 o -1 14 1 1.24 8.86 9.48 o 0 14 1 580.85 563.40 30.42 o 1 14 1 146.64 159.78 19.06 o 2 14 1 25.92 63.91 13.80 o 3 14 1 42.30 38.80 12.52 o 4 14 1 11.62 70.49 35.78 o 5 14 1 1.70 13.05 15.18 o -5 15 1 103.98 152.31 25.66 o -4 15 1 377.45 363.10 32.16 o -3 15 1 382.83 346.87 22.97 o -2 15 1 499.84 416.95 28.03 o -1 15 1 630.65 585.75 32.86 o 0 15 1 1032.80 1016.17 46.04 o 1 15 1 274.82 252.44 24.10 o 2 15 1 63.02 86.82 23.30 o 3 15 1 841.79 860.93 37.16 o 4 15 1 119.03 168.05 24.31 o -4 16 1 302.95 271.94 45.23 o -3 16 1 0.03 17.52 22.26 o -2 16 1 15.74 40.33 15.38 o -1 16 1 73.26 84.94 18.81 o 0 16 1 23.37 9.95 15.07 o 1 16 1 58.88 44.83 16.24 o 2 16 1 353.69 293.93 29.75 o 3 16 1 57.56 109.99 32.07 o 4 16 1 11.72 60.21 20.43 o -3 17 1 232.40 244.75 28.27 o -2 17 1 447.48 493.54 37.59 o -1 17 1 348.69 355.14 31.20 o 0 17 1 159.58 162.73 22.96 o 1 17 1 106.66 92.92 20.90 o 2 17 1 165.31 184.90 24.83 o 3 17 1 63.87 75.34 21.35 o -2 18 1 3.20 26.38 19.10 o -1 18 1 11.10 7.37 12.96 o 0 18 1 74.78 92.76 19.54 o 1 18 1 169.66 184.09 24.93 o 2 18 1 31.17 97.91 22.36 o -8 0 2 12.96 14.68 22.49 o -7 0 2 70.37 85.50 22.63 o -6 0 2 124.73 180.13 24.36 o -5 0 2 1492.20 1262.56 165.09 o -4 0 2 220.57 185.63 9.62 o -3 0 2 39.80 32.58 5.10 o -2 0 2 5557.48 6218.71 75.25 o -1 0 2 9539.39 9057.29 131.19 o 0 0 2 19589.84 19808.35 131.13 o 1 0 2 11503.25 10885.52 108.76 o 2 0 2 4693.00 4341.87 210.67 o 3 0 2 3539.21 3743.39 107.90 o 4 0 2 1211.08 1107.76 72.69 o 5 0 2 94.49 109.93 21.09 o 6 0 2 511.25 511.38 41.96 o 7 0 2 420.11 497.45 54.09 o 8 0 2 431.20 430.41 53.96 o -8 1 2 1.28 19.89 20.20 o -7 1 2 3.68 23.59 12.95 o -6 1 2 117.30 130.38 14.40 o -5 1 2 226.21 224.22 17.58 o -4 1 2 252.14 224.90 11.34 o -3 1 2 1314.38 1257.56 21.20 o -2 1 2 24156.55 25582.61 161.71 o -1 1 2 107.66 110.30 3.33 o 0 1 2 5763.18 5656.04 82.38 o 1 1 2 419.21 428.77 9.29 o 2 1 2 6.61 12.30 4.69 o 3 1 2 61.24 51.23 4.52 o 4 1 2 327.24 312.78 13.12 o 5 1 2 1.73 1.37 8.52 o 6 1 2 76.35 91.00 15.64 o 7 1 2 0.02 3.30 12.67 o 8 1 2 0.22 37.67 19.68 o -8 2 2 88.36 119.03 24.65 o -7 2 2 29.02 47.39 15.07 o -6 2 2 1548.88 1494.28 49.86 o -5 2 2 3001.28 3000.40 98.73 o -4 2 2 13868.41 13472.39 236.01 o -3 2 2 151.83 194.34 6.84 o -2 2 2 553.80 612.65 11.25 o -1 2 2 29.52 26.88 2.38 o 0 2 2 142.07 128.59 3.62 o 1 2 2 5753.59 5952.14 57.68 o 2 2 2 4689.63 4592.06 47.98 o 3 2 2 4362.78 4523.42 118.68 o 4 2 2 934.90 888.58 24.51 o 5 2 2 4.79 -0.28 6.25 o 6 2 2 2.01 7.02 11.31 o 7 2 2 293.54 292.62 28.32 o 8 2 2 108.54 119.82 24.84 o -8 3 2 103.47 115.25 25.90 o -7 3 2 1.52 17.43 14.52 o -6 3 2 11.10 20.02 13.66 o -5 3 2 183.03 186.71 12.52 o -4 3 2 2142.13 2317.62 50.61 o -3 3 2 29.52 38.84 7.00 o -2 3 2 81.65 84.20 6.40 o -1 3 2 73.35 67.42 3.42 o 0 3 2 46.46 37.36 2.55 o 1 3 2 123.66 139.90 5.46 o 2 3 2 1037.81 1046.94 17.22 o 3 3 2 425.02 423.19 15.03 o 4 3 2 739.38 753.79 27.22 o 5 3 2 168.36 159.77 12.83 o 6 3 2 99.67 94.24 16.70 o 7 3 2 0.44 -11.94 14.52 o -8 4 2 195.57 228.37 37.28 o -7 4 2 177.06 174.50 23.01 o -6 4 2 14.69 13.55 9.62 o -5 4 2 2866.22 2905.09 59.67 o -4 4 2 514.47 528.10 18.29 o -3 4 2 164.28 150.26 10.75 o -2 4 2 147.93 130.02 5.66 o -1 4 2 190.28 169.74 5.17 o 0 4 2 1476.56 1467.52 17.75 o 1 4 2 128.43 130.90 4.77 o 2 4 2 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