#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181007 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208740.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_2208740_Fobs loop_ _publ_author_name 'Clegg, Jack K.' 'Hayter, Michael J.' 'Jolliffe, Katrina A.' 'Lindoy, Leonard F.' _publ_section_title ; Tetraaquabis(pyridine-\kN)cobalt(II) diacetate ; _journal_coeditor_code TK2017 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m873 _journal_page_last m874 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.286 _cell_angle_gamma 90.000 _cell_length_a 8.3770 _cell_length_b 9.6030 _cell_length_c 11.6700 _exptl_crystal_F_000 426.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file tk2017Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lj79sad in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.76 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 9.36 9.98 0.36 o 2 0 0 237.96 299.84 3.58 o 3 0 0 563.98 592.57 13.38 o 4 0 0 166.20 179.49 3.23 o 5 0 0 168.24 172.83 2.91 o 6 0 0 31.98 25.30 1.42 o 7 0 0 1085.06 1039.14 15.63 o 8 0 0 288.84 301.85 6.55 o 9 0 0 281.13 300.31 6.93 o 10 0 0 19.22 19.13 4.24 o 1 1 0 2908.24 2925.43 18.94 o 2 1 0 2486.44 2424.80 17.94 o 3 1 0 584.38 651.34 6.42 o 4 1 0 121.79 120.27 1.55 o 5 1 0 1108.56 1126.33 9.08 o 6 1 0 1.57 0.98 0.61 o 7 1 0 340.17 349.50 6.07 o 8 1 0 795.90 788.96 9.59 o 9 1 0 3.13 5.31 1.50 o 10 1 0 324.98 348.22 6.85 o 0 2 0 12870.48 14792.44 187.02 o 1 2 0 4.74 2.57 0.31 o 2 2 0 804.57 734.52 5.52 o 3 2 0 364.95 331.47 2.62 o 4 2 0 1891.10 1910.76 14.55 o 5 2 0 238.82 230.09 2.89 o 6 2 0 619.84 605.62 9.99 o 7 2 0 307.46 294.87 3.81 o 8 2 0 79.09 76.96 4.20 o 9 2 0 142.16 153.29 4.06 o 10 2 0 4.33 5.32 1.53 o 1 3 0 65.51 53.98 1.42 o 2 3 0 704.05 682.76 6.12 o 3 3 0 1558.25 1446.40 9.70 o 4 3 0 873.15 855.89 6.54 o 5 3 0 893.94 875.72 7.00 o 6 3 0 1464.19 1476.55 12.30 o 7 3 0 86.90 89.88 1.88 o 8 3 0 14.85 16.20 1.50 o 9 3 0 4.24 5.21 1.18 o 10 3 0 192.91 204.28 3.98 o 0 4 0 471.25 610.00 7.15 o 1 4 0 34.00 37.00 0.81 o 2 4 0 3625.92 3866.03 31.53 o 3 4 0 5.11 8.29 0.45 o 4 4 0 1685.62 1687.33 18.99 o 5 4 0 1091.45 1081.84 9.32 o 6 4 0 1093.15 1078.72 9.55 o 7 4 0 1.65 1.94 0.81 o 8 4 0 17.02 18.56 1.16 o 9 4 0 200.28 209.29 3.99 o 10 4 0 2.65 6.36 3.47 o 1 5 0 1308.17 1393.00 15.02 o 2 5 0 286.61 285.33 3.22 o 3 5 0 451.57 409.69 4.31 o 4 5 0 140.76 126.47 2.39 o 5 5 0 100.54 92.31 2.22 o 6 5 0 864.26 880.27 9.94 o 7 5 0 58.09 61.48 2.44 o 8 5 0 1.47 0.96 1.11 o 9 5 0 24.31 27.37 2.64 o 0 6 0 5800.81 5599.86 95.34 o 1 6 0 41.15 39.36 1.05 o 2 6 0 1191.62 1170.89 16.34 o 3 6 0 7.49 5.96 0.61 o 4 6 0 41.40 47.14 1.50 o 5 6 0 50.33 48.14 1.64 o 6 6 0 165.62 172.12 3.34 o 7 6 0 95.09 95.62 2.58 o 8 6 0 138.33 150.41 3.48 o 9 6 0 325.96 339.10 6.76 o 1 7 0 1433.09 1465.74 13.01 o 2 7 0 290.85 293.36 4.02 o 3 7 0 9.55 13.29 1.29 o 4 7 0 14.40 12.83 1.04 o 5 7 0 225.82 216.61 4.70 o 6 7 0 10.60 13.67 1.50 o 7 7 0 172.13 175.77 4.53 o 8 7 0 409.40 429.00 6.70 o 9 7 0 3.43 4.03 3.63 o 0 8 0 7279.44 7199.62 93.96 o 1 8 0 0.31 0.09 0.76 o 2 8 0 2.32 3.30 0.76 o 3 8 0 227.89 235.69 4.28 o 4 8 0 335.53 322.24 4.84 o 5 8 0 4.19 3.66 1.08 o 6 8 0 70.51 77.09 2.45 o 7 8 0 402.10 412.60 6.39 o 8 8 0 91.72 99.86 4.39 o 1 9 0 141.96 149.06 3.02 o 2 9 0 176.57 177.94 4.00 o 3 9 0 29.10 39.47 2.45 o 4 9 0 182.90 177.08 3.54 o 5 9 0 765.86 748.20 11.06 o 6 9 0 16.82 22.13 1.66 o 7 9 0 127.44 133.43 3.52 o 0 10 0 1118.93 1121.69 17.76 o 1 10 0 0.17 0.04 1.02 o 2 10 0 21.92 22.33 1.74 o 3 10 0 128.42 122.69 6.04 o 4 10 0 599.16 589.02 9.36 o 5 10 0 54.50 56.33 2.30 o 6 10 0 150.89 182.37 6.18 o 1 11 0 241.15 249.67 5.27 o 2 11 0 77.51 79.87 3.23 o 3 11 0 95.19 93.29 3.32 o 4 11 0 64.74 56.96 3.25 o 5 11 0 123.30 104.71 6.19 o 0 12 0 166.46 172.20 8.40 o 1 12 0 9.15 9.30 1.79 o 2 12 0 371.80 385.17 7.31 o 3 12 0 0.39 3.86 2.96 o -10 0 1 1048.79 1080.87 26.44 o -9 0 1 70.41 66.69 3.15 o -8 0 1 142.51 144.14 6.27 o -7 0 1 192.39 187.59 4.50 o -6 0 1 28.21 27.21 1.22 o -5 0 1 180.08 171.76 2.96 o -4 0 1 2857.08 2960.85 41.35 o -3 0 1 1489.31 1467.67 15.74 o -2 0 1 528.95 496.84 6.98 o -1 0 1 3980.53 4116.60 52.07 o 0 0 1 24.61 18.05 0.70 o 1 0 1 643.41 626.19 5.86 o 2 0 1 1012.29 940.38 10.21 o 3 0 1 774.75 894.48 12.64 o 4 0 1 334.93 356.47 7.62 o 5 0 1 1299.95 1313.27 30.43 o 6 0 1 1374.10 1330.51 18.93 o 7 0 1 215.07 205.47 4.92 o 8 0 1 445.88 478.22 9.07 o 9 0 1 44.63 39.86 2.66 o 10 0 1 104.54 110.01 7.01 o -10 1 1 57.01 58.68 2.83 o -9 1 1 315.03 310.52 5.90 o -8 1 1 64.80 61.49 1.92 o -7 1 1 16.67 17.82 0.96 o -6 1 1 70.46 66.39 1.26 o -5 1 1 668.31 668.19 5.75 o -4 1 1 1386.34 1423.01 11.01 o -3 1 1 99.62 98.31 1.19 o -2 1 1 13475.38 15063.58 222.87 o -1 1 1 0.17 0.32 0.11 o 0 1 1 6678.22 7109.60 84.21 o 1 1 1 296.77 293.71 3.51 o 2 1 1 168.56 183.03 2.47 o 3 1 1 429.73 436.91 4.11 o 4 1 1 974.38 952.89 7.66 o 5 1 1 1475.10 1528.92 23.42 o 6 1 1 194.00 187.80 2.67 o 7 1 1 458.91 462.42 9.05 o 8 1 1 92.75 91.07 2.58 o 9 1 1 60.08 60.24 2.62 o 10 1 1 23.17 22.00 3.00 o -10 2 1 263.32 271.79 4.54 o -9 2 1 62.58 56.70 2.49 o -8 2 1 315.25 314.04 5.68 o -7 2 1 23.53 21.18 1.05 o -6 2 1 678.85 675.56 6.69 o -5 2 1 907.67 881.34 7.32 o -4 2 1 1561.06 1554.08 10.44 o -3 2 1 670.80 613.70 4.73 o -2 2 1 567.87 563.79 4.18 o -1 2 1 351.54 372.03 3.05 o 0 2 1 0.31 -0.22 0.22 o 1 2 1 1605.12 1718.29 12.84 o 2 2 1 51.40 55.38 1.12 o 3 2 1 2096.20 2068.35 20.54 o 4 2 1 236.83 232.97 2.74 o 5 2 1 1029.85 1105.37 12.79 o 6 2 1 626.72 610.79 10.57 o 7 2 1 82.24 78.70 2.75 o 8 2 1 32.48 34.17 1.95 o 9 2 1 55.03 53.61 3.92 o 10 2 1 92.79 91.95 3.50 o -10 3 1 5.84 4.54 1.39 o -9 3 1 70.54 65.69 2.36 o -8 3 1 99.31 94.50 2.05 o -7 3 1 96.75 99.99 1.96 o -6 3 1 1352.94 1364.37 11.43 o -5 3 1 1077.80 1071.38 7.65 o -4 3 1 3717.14 3835.59 24.72 o -3 3 1 76.12 72.10 1.40 o -2 3 1 500.42 586.61 5.36 o -1 3 1 15.72 13.34 0.47 o 0 3 1 192.03 178.26 1.73 o 1 3 1 0.10 0.63 0.22 o 2 3 1 8756.99 8867.23 64.42 o 3 3 1 465.94 453.57 3.80 o 4 3 1 2070.32 2035.27 14.53 o 5 3 1 630.79 649.90 5.49 o 6 3 1 834.75 832.27 8.41 o 7 3 1 31.62 32.90 1.25 o 8 3 1 120.31 116.07 2.64 o 9 3 1 221.67 217.99 3.95 o 10 3 1 25.67 21.33 3.04 o -10 4 1 29.39 32.09 1.86 o -9 4 1 81.08 76.39 2.31 o -8 4 1 525.46 544.49 5.97 o -7 4 1 122.25 122.67 2.25 o -6 4 1 1651.69 1636.41 13.54 o -5 4 1 2449.98 2449.75 24.58 o -4 4 1 372.32 387.84 4.12 o -3 4 1 32.04 21.99 0.63 o -2 4 1 40.26 39.57 0.91 o -1 4 1 387.67 391.54 3.70 o 0 4 1 0.16 -0.27 0.27 o 1 4 1 3824.29 4155.64 30.57 o 2 4 1 6.93 6.68 0.48 o 3 4 1 214.67 167.02 1.81 o 4 4 1 950.36 931.46 8.06 o 5 4 1 802.23 836.49 7.59 o 6 4 1 209.98 215.23 3.29 o 7 4 1 60.43 59.12 1.87 o 8 4 1 5.77 3.76 1.07 o 9 4 1 121.94 114.02 2.89 o -10 5 1 14.00 26.08 4.51 o -9 5 1 116.02 132.90 5.38 o -8 5 1 80.50 77.95 2.84 o -7 5 1 10.01 15.24 3.47 o -6 5 1 344.59 346.84 4.94 o -5 5 1 237.11 237.50 4.72 o -4 5 1 2165.84 2327.98 19.79 o -3 5 1 86.02 80.56 1.47 o -2 5 1 92.39 68.00 2.20 o -1 5 1 102.83 97.35 1.77 o 0 5 1 1594.80 1598.32 12.28 o 1 5 1 0.42 -0.34 0.34 o 2 5 1 2576.61 2900.26 24.10 o 3 5 1 108.69 95.62 1.94 o 4 5 1 162.22 154.82 2.72 o 5 5 1 266.74 264.23 4.03 o 6 5 1 951.44 953.34 10.68 o 7 5 1 90.37 93.57 2.10 o 8 5 1 34.37 29.12 1.44 o 9 5 1 454.54 468.52 7.20 o -9 6 1 77.28 69.18 2.57 o -8 6 1 277.66 289.49 5.00 o -7 6 1 25.53 26.54 1.53 o -6 6 1 90.57 95.83 2.41 o -5 6 1 233.09 243.62 3.87 o -4 6 1 269.11 286.01 4.11 o -3 6 1 510.52 505.34 5.29 o -2 6 1 13.89 11.82 0.68 o -1 6 1 2313.86 2390.06 18.13 o 0 6 1 3.54 2.82 0.47 o 1 6 1 1762.55 1847.35 15.88 o 2 6 1 20.40 20.05 0.81 o 3 6 1 2.97 6.84 0.76 o 4 6 1 24.45 28.40 1.25 o 5 6 1 322.47 322.86 4.75 o 6 6 1 384.36 389.04 5.61 o 7 6 1 119.87 113.40 4.22 o 8 6 1 222.45 233.49 4.49 o 9 6 1 89.36 84.18 5.98 o -9 7 1 183.05 177.42 9.35 o -8 7 1 38.56 43.21 2.10 o -7 7 1 20.72 26.40 1.64 o -6 7 1 5.91 7.96 1.15 o -5 7 1 177.96 183.39 3.40 o -4 7 1 473.20 458.99 5.94 o -3 7 1 77.70 81.10 1.71 o -2 7 1 2510.43 2560.99 21.78 o -1 7 1 17.95 15.25 0.82 o 0 7 1 1792.91 1795.12 17.78 o 1 7 1 38.65 39.61 1.15 o 2 7 1 44.93 51.66 1.32 o 3 7 1 28.06 26.97 1.29 o 4 7 1 173.98 180.98 3.28 o 5 7 1 386.86 386.77 5.54 o 6 7 1 230.48 236.43 4.23 o 7 7 1 220.97 227.65 4.34 o 8 7 1 55.82 57.05 2.39 o -8 8 1 71.42 72.25 2.70 o -7 8 1 142.99 147.41 3.64 o -6 8 1 38.02 43.77 1.90 o -5 8 1 33.67 39.46 1.74 o -4 8 1 645.11 651.35 12.42 o -3 8 1 388.48 404.34 5.44 o -2 8 1 38.50 35.39 1.22 o -1 8 1 307.39 311.41 4.49 o 0 8 1 0.87 1.41 1.05 o 1 8 1 212.51 208.04 3.47 o 2 8 1 13.68 12.59 0.99 o 3 8 1 805.95 814.96 11.34 o 4 8 1 3.26 3.32 1.08 o 5 8 1 501.62 485.78 7.73 o 6 8 1 409.98 423.79 6.32 o 7 8 1 30.29 27.21 1.84 o 8 8 1 104.85 109.34 9.65 o -7 9 1 65.96 69.39 2.61 o -6 9 1 177.57 196.85 4.04 o -5 9 1 443.83 449.81 6.46 o -4 9 1 451.52 425.09 6.00 o -3 9 1 21.80 22.51 1.63 o -2 9 1 589.39 611.52 7.61 o -1 9 1 2.86 2.80 0.96 o 0 9 1 176.83 168.20 3.21 o 1 9 1 42.93 42.15 1.66 o 2 9 1 174.51 176.99 4.00 o 3 9 1 0.79 1.49 1.09 o 4 9 1 949.82 966.27 11.14 o 5 9 1 527.85 520.80 11.78 o 6 9 1 24.67 27.52 1.84 o 7 9 1 50.73 51.33 2.75 o -6 10 1 206.39 231.79 5.20 o -5 10 1 187.11 204.38 4.17 o -4 10 1 415.07 395.64 7.10 o -3 10 1 139.48 141.84 3.80 o -2 10 1 41.08 43.00 2.13 o -1 10 1 49.51 54.57 1.98 o 0 10 1 0.01 1.13 1.08 o 1 10 1 162.74 165.48 3.98 o 2 10 1 0.46 0.12 1.23 o 3 10 1 690.86 696.80 13.10 o 4 10 1 66.97 70.18 2.85 o 5 10 1 286.69 287.16 5.12 o 6 10 1 153.74 167.12 6.62 o -5 11 1 151.52 153.70 7.35 o -4 11 1 339.08 350.21 6.86 o -3 11 1 27.60 26.55 2.05 o -2 11 1 95.36 84.92 3.34 o -1 11 1 5.70 5.28 1.26 o 0 11 1 70.88 65.56 2.30 o 1 11 1 3.58 2.64 1.47 o 2 11 1 481.59 520.67 8.66 o 3 11 1 9.02 9.09 1.74 o 4 11 1 199.55 198.58 5.03 o -3 12 1 77.27 68.04 3.75 o -2 12 1 2.09 1.72 1.66 o -1 12 1 472.16 483.67 8.35 o 0 12 1 0.45 -0.12 1.65 o 1 12 1 330.75 348.59 6.82 o 2 12 1 0.25 -1.03 1.66 o -11 0 2 282.43 319.72 12.15 o -10 0 2 30.64 23.45 3.90 o -9 0 2 112.07 111.35 3.89 o -8 0 2 0.73 0.17 1.35 o -7 0 2 503.12 499.45 8.64 o -6 0 2 3.51 2.58 0.72 o -5 0 2 1.76 1.86 0.60 o -4 0 2 7736.71 8099.59 83.28 o -3 0 2 522.97 482.57 5.74 o -2 0 2 4210.43 4122.80 42.58 o -1 0 2 128.98 124.67 1.85 o 0 0 2 3301.97 3331.34 42.18 o 1 0 2 59.01 53.36 1.24 o 2 0 2 436.66 450.04 5.34 o 3 0 2 71.05 62.99 1.35 o 4 0 2 301.87 355.71 4.75 o 5 0 2 1205.19 1130.83 16.20 o 6 0 2 950.99 908.79 13.82 o 7 0 2 97.97 87.88 3.19 o 8 0 2 393.83 385.48 7.93 o 9 0 2 373.68 386.83 8.42 o -11 1 2 5.63 4.93 3.21 o -10 1 2 450.63 450.58 7.84 o -9 1 2 7.88 7.97 1.45 o -8 1 2 16.59 22.03 1.30 o -7 1 2 72.09 71.70 1.63 o -6 1 2 657.07 650.85 5.83 o -5 1 2 79.02 66.30 1.16 o -4 1 2 237.73 239.11 2.81 o -3 1 2 7467.71 7582.31 55.08 o -2 1 2 2950.22 2996.48 19.08 o -1 1 2 455.38 563.81 4.10 o 0 1 2 8.26 5.70 0.21 o 1 1 2 21538.84 23276.77 277.92 o 2 1 2 2.34 4.02 0.32 o 3 1 2 7.29 4.89 0.43 o 4 1 2 907.66 892.61 9.80 o 5 1 2 1502.50 1478.93 14.13 o 6 1 2 108.32 103.52 2.23 o 7 1 2 367.10 345.62 5.28 o 8 1 2 290.31 275.53 4.91 o 9 1 2 51.94 55.81 2.62 o 10 1 2 80.07 84.15 5.13 o -10 2 2 25.84 25.41 1.62 o -9 2 2 281.82 296.52 4.43 o -8 2 2 90.50 92.15 1.95 o -7 2 2 334.33 333.69 3.61 o -6 2 2 445.66 452.52 3.84 o -5 2 2 693.15 644.94 4.90 o -4 2 2 1042.00 1025.25 7.14 o -3 2 2 103.08 91.63 1.17 o -2 2 2 96.21 105.29 1.19 o -1 2 2 35.82 38.91 1.06 o 0 2 2 4793.99 4915.52 35.90 o 1 2 2 8.44 8.89 0.33 o 2 2 2 3723.89 3655.34 26.64 o 3 2 2 360.89 358.75 3.68 o 4 2 2 136.98 126.86 1.89 o 5 2 2 157.77 153.96 2.28 o 6 2 2 124.21 116.05 3.31 o 7 2 2 276.66 252.34 4.91 o 8 2 2 68.50 62.77 2.55 o 9 2 2 155.40 155.55 4.24 o 10 2 2 3.05 4.41 2.80 o -10 3 2 208.44 221.98 4.06 o -9 3 2 2.71 3.92 1.12 o -8 3 2 960.53 960.41 8.95 o -7 3 2 148.56 150.94 2.41 o -6 3 2 547.53 550.54 5.42 o -5 3 2 1736.85 1693.09 11.54 o -4 3 2 233.53 238.85 2.49 o -3 3 2 3.34 4.39 0.37 o -2 3 2 16.03 10.79 0.39 o -1 3 2 2440.50 2695.60 19.94 o 0 3 2 24.59 23.23 0.47 o 1 3 2 2610.57 2545.67 21.57 o 2 3 2 1168.17 1215.65 7.69 o 3 3 2 2721.03 2810.22 19.56 o 4 3 2 57.78 53.37 1.31 o 5 3 2 546.62 558.84 5.73 o 6 3 2 36.34 34.11 2.13 o 7 3 2 309.24 300.14 5.87 o 8 3 2 3.21 5.23 1.09 o 9 3 2 31.52 33.15 1.77 o -10 4 2 25.40 24.98 1.96 o -9 4 2 452.21 475.85 6.19 o -8 4 2 205.78 203.44 3.15 o -7 4 2 4.61 6.74 0.89 o -6 4 2 889.99 917.46 10.03 o -5 4 2 1369.63 1354.96 12.09 o -4 4 2 9.76 6.87 0.63 o -3 4 2 152.39 141.28 1.52 o -2 4 2 188.77 286.41 2.71 o -1 4 2 52.83 55.05 0.80 o 0 4 2 4488.89 4731.31 38.40 o 1 4 2 71.01 66.30 1.00 o 2 4 2 2999.73 3119.50 23.20 o 3 4 2 275.83 286.00 3.62 o 4 4 2 618.04 570.13 5.47 o 5 4 2 2.36 3.13 0.64 o 6 4 2 9.27 9.29 0.88 o 7 4 2 895.79 876.95 10.05 o 8 4 2 0.57 0.19 1.06 o 9 4 2 43.84 45.69 2.16 o -10 5 2 267.38 277.81 10.80 o -9 5 2 0.53 1.90 1.32 o -8 5 2 566.95 556.38 7.41 o -7 5 2 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