#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234677.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_2234677_Fobs loop_ _publ_author_name 'Bi, Yan' 'Wu, Na' 'Chen, Jing' _publ_section_title ; Diaquabis[5-(pyrazin-2-yl-\kN^1^)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-\kN^1^]cobalt(II) methanol disolvate ; _journal_coeditor_code HY2533 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m600 _journal_volume 68 _journal_year 2012 _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 95.418 _cell_angle_gamma 90.000 _cell_length_a 11.4623 _cell_length_b 7.1210 _cell_length_c 16.1163 _exptl_crystal_F_000 626.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hy2533Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110107A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.50 _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 3119.35 2951.32 74.93 o 4 0 0 949.61 818.44 16.11 o 6 0 0 515.63 551.48 14.71 o 8 0 0 994.23 968.27 25.37 o 10 0 0 50.91 34.86 8.20 o 12 0 0 145.17 169.18 24.07 o 1 1 0 2619.09 2817.47 50.58 o 2 1 0 190.18 214.59 5.22 o 3 1 0 3779.08 3502.50 39.85 o 4 1 0 1258.13 1289.29 16.19 o 5 1 0 64.98 83.84 4.28 o 6 1 0 447.66 472.65 9.61 o 7 1 0 656.46 672.85 12.59 o 8 1 0 199.31 221.59 10.11 o 9 1 0 134.79 125.57 7.43 o 10 1 0 228.24 260.36 11.19 o 11 1 0 80.46 117.35 10.50 o 12 1 0 0.42 -0.27 8.85 o 13 1 0 143.15 129.10 23.56 o 0 2 0 1513.00 1374.42 40.34 o 1 2 0 2295.74 2281.19 40.62 o 2 2 0 309.55 311.34 14.13 o 3 2 0 1412.74 1415.59 29.98 o 4 2 0 2434.59 2356.05 44.53 o 5 2 0 929.38 1071.09 18.68 o 6 2 0 1186.57 1193.72 21.29 o 7 2 0 3.29 8.07 4.52 o 8 2 0 386.94 378.53 15.18 o 9 2 0 148.03 154.74 11.67 o 10 2 0 1.70 9.43 7.99 o 11 2 0 27.88 18.33 9.09 o 12 2 0 286.98 231.08 20.62 o 13 2 0 28.77 29.86 15.04 o 1 3 0 426.65 416.12 11.29 o 2 3 0 932.76 1072.42 20.87 o 3 3 0 4442.76 4530.69 68.27 o 4 3 0 94.33 103.82 5.93 o 5 3 0 2403.95 2447.81 35.96 o 6 3 0 114.46 117.85 18.13 o 7 3 0 726.06 750.62 24.20 o 8 3 0 1.67 2.06 6.07 o 9 3 0 566.36 628.69 21.40 o 10 3 0 312.81 313.49 16.98 o 11 3 0 260.72 243.09 22.02 o 12 3 0 3.06 6.73 18.79 o 0 4 0 4462.26 4750.36 90.52 o 1 4 0 139.86 126.48 13.22 o 2 4 0 64.55 58.21 5.58 o 3 4 0 346.26 400.95 14.35 o 4 4 0 1537.69 1492.75 37.59 o 5 4 0 0.01 -1.14 4.52 o 6 4 0 805.66 853.79 23.28 o 7 4 0 0.75 -1.30 6.22 o 8 4 0 196.18 232.13 14.62 o 9 4 0 0.44 -2.08 8.56 o 10 4 0 4.61 6.47 10.81 o 11 4 0 56.25 57.66 15.01 o 1 5 0 862.59 949.29 22.88 o 2 5 0 28.60 39.77 6.28 o 3 5 0 455.70 442.87 19.17 o 4 5 0 281.96 307.69 16.88 o 5 5 0 37.68 16.25 7.44 o 6 5 0 202.63 226.45 13.70 o 7 5 0 321.63 346.13 17.08 o 8 5 0 38.95 22.44 9.67 o 9 5 0 134.70 110.31 15.98 o 10 5 0 0.24 1.14 10.89 o 0 6 0 1015.12 1111.89 34.32 o 1 6 0 352.44 347.29 13.16 o 2 6 0 1125.67 1238.74 37.07 o 3 6 0 152.10 166.13 14.52 o 4 6 0 109.58 104.40 12.67 o 5 6 0 420.80 427.94 18.70 o 6 6 0 341.90 322.43 17.14 o 7 6 0 113.05 125.88 16.82 o 8 6 0 18.11 19.69 11.62 o 9 6 0 5.89 -3.21 10.82 o 1 7 0 95.45 99.72 11.34 o 2 7 0 59.63 52.86 10.43 o 3 7 0 144.11 149.32 15.45 o 4 7 0 42.66 33.97 16.33 o 5 7 0 228.64 236.77 16.13 o 6 7 0 62.02 70.66 18.94 o 7 7 0 99.06 108.72 19.28 o 0 8 0 165.51 193.51 27.89 o 1 8 0 30.85 35.03 12.39 o 2 8 0 56.04 71.95 15.01 o 3 8 0 150.30 162.97 15.45 o 4 8 0 36.83 22.12 13.09 o -11 0 1 360.86 402.94 18.53 o -9 0 1 1363.96 1417.42 31.07 o -7 0 1 897.50 878.97 20.57 o -5 0 1 9.39 10.92 3.98 o -3 0 1 950.75 805.26 14.98 o -1 0 1 11397.43 11715.83 283.09 o 1 0 1 5006.79 4931.44 121.20 o 3 0 1 1163.90 1199.72 20.16 o 5 0 1 1590.16 1609.94 38.76 o 7 0 1 77.53 69.89 7.12 o 9 0 1 784.61 758.36 21.55 o 11 0 1 887.36 933.71 46.78 o 13 0 1 251.45 277.18 31.68 o -12 1 1 0.71 -1.95 9.46 o -11 1 1 91.23 81.81 9.53 o -10 1 1 124.73 161.76 9.52 o -9 1 1 17.62 12.52 5.04 o -8 1 1 167.72 160.26 7.31 o -7 1 1 182.88 216.54 7.42 o -6 1 1 525.73 498.29 10.01 o -5 1 1 855.57 816.44 12.47 o -4 1 1 12.58 28.88 3.34 o -3 1 1 4275.91 3980.74 50.08 o -2 1 1 2134.43 1981.88 30.64 o -1 1 1 267.69 267.16 6.31 o 0 1 1 192.75 177.93 7.15 o 1 1 1 50.70 34.47 7.08 o 2 1 1 1190.21 1371.82 27.48 o 3 1 1 0.05 -3.04 3.60 o 4 1 1 4573.70 4328.68 44.60 o 5 1 1 72.64 104.73 4.50 o 6 1 1 132.30 144.69 6.96 o 7 1 1 255.82 273.99 8.09 o 8 1 1 961.93 975.04 16.54 o 9 1 1 51.87 48.29 6.45 o 10 1 1 975.06 983.47 23.14 o 11 1 1 9.77 14.93 8.26 o 12 1 1 114.95 167.99 17.36 o 13 1 1 7.32 30.58 17.31 o -13 2 1 1.61 -14.31 14.69 o -12 2 1 5.36 -12.26 11.64 o -11 2 1 218.83 203.17 18.71 o -10 2 1 28.41 44.79 9.23 o -9 2 1 57.08 81.48 18.80 o -8 2 1 55.27 63.22 8.53 o -7 2 1 1100.76 1075.98 20.95 o -6 2 1 34.08 41.08 9.75 o -5 2 1 1546.75 1601.93 25.34 o -4 2 1 84.78 59.50 4.35 o -3 2 1 8847.63 8686.99 105.55 o -2 2 1 1955.95 2163.76 34.14 o -1 2 1 7.88 7.66 2.73 o 0 2 1 1373.02 1363.17 23.30 o 1 2 1 3465.22 3371.53 50.32 o 2 2 1 629.41 692.75 24.58 o 3 2 1 90.34 89.86 7.51 o 4 2 1 162.70 188.30 6.20 o 5 2 1 2159.03 2218.45 32.37 o 6 2 1 619.08 625.74 12.66 o 7 2 1 1297.77 1260.61 24.43 o 8 2 1 361.97 357.91 13.20 o 9 2 1 3.70 11.44 5.81 o 10 2 1 252.90 252.36 13.01 o 11 2 1 320.50 280.09 31.13 o 12 2 1 7.52 6.04 9.54 o 13 2 1 36.83 26.82 22.02 o -12 3 1 85.59 89.66 25.32 o -11 3 1 148.32 124.76 17.30 o -10 3 1 678.57 712.66 30.64 o -9 3 1 4.39 -2.75 7.40 o -8 3 1 405.99 393.63 30.28 o -7 3 1 15.83 27.24 9.95 o -6 3 1 586.78 633.57 18.37 o -5 3 1 53.05 57.90 4.91 o -4 3 1 2295.29 2276.50 33.47 o -3 3 1 316.89 298.27 9.71 o -2 3 1 502.23 514.35 20.09 o -1 3 1 145.85 141.82 7.48 o 0 3 1 224.87 295.34 9.57 o 1 3 1 810.90 882.19 18.17 o 2 3 1 1201.39 1329.17 28.04 o 3 3 1 25.04 49.13 6.70 o 4 3 1 4279.64 4421.43 85.56 o 5 3 1 204.78 230.01 11.22 o 6 3 1 217.74 242.36 12.16 o 7 3 1 8.93 18.79 14.03 o 8 3 1 1475.44 1468.43 33.69 o 9 3 1 0.08 -6.93 10.04 o 10 3 1 615.28 624.47 24.19 o 11 3 1 0.24 -11.03 9.33 o 12 3 1 50.09 52.99 15.45 o -12 4 1 2.62 -2.22 13.41 o -11 4 1 120.94 142.23 27.18 o -10 4 1 0.03 -4.14 9.79 o -9 4 1 24.16 13.22 9.83 o -8 4 1 47.83 51.87 9.49 o -7 4 1 158.74 163.94 11.76 o -6 4 1 41.53 64.37 13.34 o -5 4 1 1450.37 1461.88 31.23 o -4 4 1 497.79 573.18 13.64 o -3 4 1 542.75 504.22 14.05 o -2 4 1 3.36 0.69 3.49 o -1 4 1 299.27 257.29 10.80 o 0 4 1 147.80 176.99 9.01 o 1 4 1 7.98 2.37 4.20 o 2 4 1 409.74 435.66 12.67 o 3 4 1 160.12 169.62 7.97 o 4 4 1 7.63 3.70 6.15 o 5 4 1 2114.95 2056.77 49.32 o 6 4 1 188.19 162.19 11.77 o 7 4 1 345.49 327.16 21.04 o 8 4 1 94.75 119.96 11.92 o 9 4 1 329.02 356.05 20.60 o 10 4 1 119.98 117.82 16.59 o 11 4 1 14.54 18.53 13.54 o -11 5 1 5.92 -12.26 12.60 o -10 5 1 72.58 77.66 22.33 o -9 5 1 0.20 -1.42 8.53 o -8 5 1 304.04 343.46 22.80 o -7 5 1 87.01 94.01 13.34 o -6 5 1 6.30 9.18 6.21 o -5 5 1 125.01 119.16 9.99 o -4 5 1 906.00 891.90 28.34 o -3 5 1 50.31 82.64 9.87 o -2 5 1 1161.74 1108.64 28.35 o -1 5 1 216.89 202.72 11.10 o 0 5 1 516.23 509.12 14.10 o 1 5 1 469.41 507.50 15.76 o 2 5 1 825.17 788.47 20.08 o 3 5 1 13.37 18.33 7.49 o 4 5 1 714.54 711.50 25.90 o 5 5 1 834.42 811.32 39.06 o 6 5 1 280.84 252.17 14.34 o 7 5 1 0.02 -11.87 10.58 o 8 5 1 498.79 506.60 23.85 o 9 5 1 1.12 12.88 10.66 o 10 5 1 78.46 67.49 15.78 o -9 6 1 39.31 26.93 23.91 o -8 6 1 2.78 3.02 10.98 o -7 6 1 646.67 648.33 30.16 o -6 6 1 198.66 172.51 17.16 o -5 6 1 491.28 461.48 19.06 o -4 6 1 301.82 315.62 51.60 o -3 6 1 706.78 769.59 28.11 o -2 6 1 77.90 89.43 12.58 o -1 6 1 1099.89 1116.74 24.32 o 0 6 1 12.23 12.37 6.07 o 1 6 1 1859.50 1908.83 49.51 o 2 6 1 155.13 184.22 15.34 o 3 6 1 195.92 212.62 16.25 o 4 6 1 51.76 56.45 11.08 o 5 6 1 116.30 121.29 14.45 o 6 6 1 38.95 63.64 13.11 o 7 6 1 91.43 95.40 12.39 o 8 6 1 13.98 12.15 10.97 o 9 6 1 6.79 23.13 12.83 o -7 7 1 51.50 37.97 13.70 o -6 7 1 43.18 70.01 15.04 o -5 7 1 27.78 20.90 10.98 o -4 7 1 143.47 150.45 31.21 o -3 7 1 4.25 7.54 7.52 o -2 7 1 294.45 336.88 18.47 o -1 7 1 14.88 15.40 9.59 o 0 7 1 394.23 455.13 38.11 o 1 7 1 208.84 206.23 14.68 o 2 7 1 8.16 8.26 11.20 o 3 7 1 121.59 126.26 17.33 o 4 7 1 698.72 708.55 30.12 o 5 7 1 12.62 -2.84 10.17 o 6 7 1 8.91 13.40 8.90 o 7 7 1 12.38 22.09 12.13 o -4 8 1 9.23 1.52 9.71 o -3 8 1 4.08 9.09 12.67 o -2 8 1 256.71 314.53 23.70 o -1 8 1 177.55 225.90 20.50 o 0 8 1 0.17 -3.10 9.52 o 1 8 1 517.39 596.32 31.35 o 2 8 1 13.98 8.55 10.93 o 3 8 1 164.48 184.45 19.64 o 4 8 1 1.22 15.03 13.02 o -12 0 2 73.43 66.90 19.24 o -10 0 2 597.22 667.60 23.73 o -8 0 2 2195.35 2292.87 41.87 o -6 0 2 3579.89 3435.48 54.04 o -4 0 2 8.58 8.03 4.85 o -2 0 2 4390.27 3689.80 64.86 o 0 0 2 15178.97 15946.02 383.76 o 2 0 2 2482.47 2439.13 45.06 o 4 0 2 335.59 294.16 8.94 o 6 0 2 1367.49 1415.49 26.85 o 8 0 2 762.63 751.53 20.05 o 10 0 2 63.54 35.06 15.76 o 12 0 2 383.56 424.73 34.49 o -13 1 2 79.29 51.93 16.46 o -12 1 2 4.68 -12.53 17.18 o -11 1 2 20.77 14.79 12.59 o -10 1 2 11.12 2.03 6.03 o -9 1 2 299.19 329.31 12.14 o -8 1 2 36.50 41.60 5.66 o -7 1 2 1976.33 1958.85 27.90 o -6 1 2 113.93 107.47 6.66 o -5 1 2 76.12 75.69 4.68 o -4 1 2 5.18 9.59 3.00 o -3 1 2 665.29 638.65 13.83 o -2 1 2 14599.71 14374.98 227.91 o -1 1 2 620.30 704.09 12.92 o 0 1 2 6527.69 6281.18 88.20 o 1 1 2 13544.52 13185.88 156.54 o 2 1 2 12.38 10.03 2.13 o 3 1 2 200.53 234.83 6.37 o 4 1 2 902.05 901.51 12.34 o 5 1 2 1207.98 1021.63 14.36 o 6 1 2 710.37 767.78 15.68 o 7 1 2 169.47 173.53 6.78 o 8 1 2 15.45 8.56 4.22 o 9 1 2 773.26 780.22 19.52 o 10 1 2 367.30 388.14 20.85 o 11 1 2 5.61 -8.32 7.67 o 12 1 2 1.24 8.67 11.45 o 13 1 2 24.61 46.90 13.94 o -13 2 2 4.16 21.29 15.38 o -12 2 2 608.36 675.22 32.41 o -11 2 2 32.66 43.52 13.23 o -10 2 2 423.78 391.62 57.43 o -9 2 2 147.03 154.64 11.61 o -8 2 2 3.00 3.24 5.21 o -7 2 2 162.34 162.89 8.43 o -6 2 2 1295.41 1280.27 22.54 o -5 2 2 124.80 160.05 7.14 o -4 2 2 2299.73 2430.22 42.28 o -3 2 2 886.53 864.73 14.85 o -2 2 2 17.03 40.92 3.30 o -1 2 2 1890.11 1839.71 63.21 o 0 2 2 9.45 6.25 2.78 o 1 2 2 3.42 3.40 2.38 o 2 2 2 1436.46 1379.29 30.99 o 3 2 2 38.65 53.33 7.79 o 4 2 2 1755.85 1781.57 32.46 o 5 2 2 1084.22 1188.23 18.08 o 6 2 2 2811.53 2714.02 40.77 o 7 2 2 126.64 129.22 8.42 o 8 2 2 18.50 30.38 6.33 o 9 2 2 199.69 208.44 14.10 o 10 2 2 2.06 4.80 6.49 o 11 2 2 46.27 67.13 12.58 o 12 2 2 207.13 209.96 17.47 o -12 3 2 11.15 6.50 13.26 o -11 3 2 265.49 233.49 20.63 o -10 3 2 33.51 40.41 12.57 o -9 3 2 147.75 159.09 16.03 o -8 3 2 300.29 334.79 16.29 o -7 3 2 392.10 361.89 15.10 o -6 3 2 3.54 -1.04 4.14 o -5 3 2 141.98 151.80 7.28 o -4 3 2 409.99 427.88 10.72 o -3 3 2 1314.63 1203.53 20.23 o -2 3 2 1086.48 1052.64 20.79 o -1 3 2 299.13 290.11 11.68 o 0 3 2 0.29 -3.18 3.01 o 1 3 2 2942.83 2963.46 47.28 o 2 3 2 17.43 17.01 3.09 o 3 3 2 4244.89 4175.39 123.52 o 4 3 2 37.58 34.90 7.39 o 5 3 2 2430.10 2622.85 57.69 o 6 3 2 176.81 173.53 15.43 o 7 3 2 774.76 750.13 22.03 o 8 3 2 6.62 14.74 7.57 o 9 3 2 558.56 601.07 21.49 o 10 3 2 13.46 -4.98 7.97 o 11 3 2 24.40 1.38 9.70 o 12 3 2 4.34 -0.79 11.99 o -12 4 2 55.67 15.12 15.40 o -11 4 2 28.57 46.19 30.17 o -10 4 2 188.33 210.67 20.03 o -9 4 2 5.23 1.13 18.92 o -8 4 2 35.25 23.34 9.81 o -7 4 2 658.80 637.53 26.24 o -6 4 2 2261.30 2313.90 47.44 o -5 4 2 126.67 138.20 9.51 o -4 4 2 1139.56 1040.09 19.97 o -3 4 2 40.14 54.13 5.26 o -2 4 2 424.52 408.99 12.68 o -1 4 2 170.53 183.59 7.99 o 0 4 2 1899.42 1890.66 35.01 o 1 4 2 71.14 74.17 9.83 o 2 4 2 56.92 48.87 6.46 o 3 4 2 63.97 86.22 9.47 o 4 4 2 6.93 8.35 6.27 o 5 4 2 96.65 81.91 10.87 o 6 4 2 649.46 682.76 39.52 o 7 4 2 5.22 7.70 6.79 o 8 4 2 1090.15 1033.77 28.98 o 9 4 2 576.20 549.57 22.00 o 10 4 2 2.25 19.00 9.65 o 11 4 2 29.90 12.86 12.35 o -11 5 2 1.20 2.41 13.27 o -10 5 2 8.12 -5.56 11.08 o -9 5 2 160.52 188.75 26.77 o -8 5 2 7.55 17.39 10.14 o -7 5 2 433.11 466.52 24.54 o -6 5 2 1.92 -0.92 9.49 o -5 5 2 102.00 102.49 9.58 o -4 5 2 118.47 118.69 9.57 o -3 5 2 1113.77 1144.13 81.17 o -2 5 2 343.56 373.64 13.61 o -1 5 2 852.42 864.18 19.26 o 0 5 2 9.89 7.06 4.81 o 1 5 2 854.45 855.35 67.14 o 2 5 2 406.03 383.27 25.08 o 3 5 2 224.17 222.98 15.44 o 4 5 2 10.40 17.71 8.08 o 5 5 2 68.16 55.89 17.18 o 6 5 2 12.83 22.31 15.65 o 7 5 2 185.28 191.48 14.05 o 8 5 2 5.87 11.91 8.31 o 9 5 2 388.32 386.34 20.62 o 10 5 2 62.25 74.85 16.08 o -9 6 2 1.73 0.76 11.06 o -8 6 2 62.26 36.07 11.91 o -7 6 2 144.89 153.19 20.15 o -6 6 2 501.88 509.92 26.18 o -5 6 2 352.77 325.28 46.89 o -4 6 2 84.17 103.53 10.22 o -3 6 2 155.31 143.81 13.43 o -2 6 2 583.06 566.81 19.42 o -1 6 2 0.01 -0.71 7.29 o 0 6 2 821.71 854.71 21.99 o 1 6 2 55.72 50.96 10.56 o 2 6 2 988.95 1019.38 39.53 o 3 6 2 295.17 286.64 28.07 o 4 6 2 83.33 96.11 13.31 o 5 6 2 8.36 3.55 8.99 o 6 6 2 438.60 460.29 25.30 o 7 6 2 59.64 45.62 10.99 o 8 6 2 15.28 6.35 11.66 o 9 6 2 29.12 4.96 11.36 o -7 7 2 42.28 52.77 15.27 o -6 7 2 2.61 2.67 9.80 o -5 7 2 123.46 108.90 15.81 o -4 7 2 9.14 19.84 9.35 o -3 7 2 541.56 522.79 42.30 o -2 7 2 20.47 18.39 8.15 o -1 7 2 167.19 156.07 23.71 o 0 7 2 296.66 363.50 22.80 o 1 7 2 1.62 0.24 6.77 o 2 7 2 0.21 0.01 9.08 o 3 7 2 1102.22 1084.63 38.17 o 4 7 2 30.16 33.52 12.12 o 5 7 2 551.77 490.02 26.76 o 6 7 2 7.89 -4.22 8.35 o 7 7 2 17.16 -1.55 9.48 o -4 8 2 6.32 3.32 9.00 o -3 8 2 255.08 220.00 20.79 o -2 8 2 55.62 59.80 13.76 o -1 8 2 93.45 133.56 17.49 o 0 8 2 317.90 361.30 24.73 o 1 8 2 37.08 42.25 13.48 o 2 8 2 278.24 282.43 25.83 o 3 8 2 13.14 16.21 12.73 o 4 8 2 82.52 39.37 13.36 o -13 0 3 6.83 -4.83 17.94 o -11 0 3 20.81 23.59 23.99 o -9 0 3 1305.03 1478.24 46.16 o -7 0 3 107.25 122.20 10.77 o -5 0 3 3421.91 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