#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203093.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_2203093_Fobs loop_ _publ_author_name 'Shiu, Kom-Bei' 'Yen, Chia-Hung' 'Liao, Fen-Ling' 'Wang, Sue-Lein' _publ_section_title ; Hexaaquacobalt(II) trans-bis(\h^3^-pyridine-2,6-dicarboxylato-\k^3^O,N,O')cobaltate(II) dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m35 _journal_page_last m37 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.694 _cell_angle_beta 99.900 _cell_angle_gamma 98.089 _cell_length_a 8.2581 _cell_length_b 11.6153 _cell_length_c 12.8734 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.7481 _[local]_cod_data_source_file ob6327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nv24m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.89 _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' 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 0 138.62 196.89 8.85 o 2 0 0 1399.66 1352.02 42.17 o 3 0 0 155.61 165.61 19.04 o 4 0 0 58.22 108.15 23.39 o 5 0 0 3139.44 3333.52 73.31 o 6 0 0 1636.05 1695.46 68.79 o 7 0 0 25.64 67.93 89.03 o 8 0 0 336.64 310.85 79.33 o 9 0 0 187.56 228.09 92.82 o 10 0 0 8.00 61.60 107.81 o -10 1 0 1.39 -30.36 98.14 o -9 1 0 21.69 89.29 88.13 o -8 1 0 9.49 27.63 74.42 o -7 1 0 381.84 421.55 58.06 o -6 1 0 512.92 502.94 50.59 o -5 1 0 1908.66 1899.03 62.65 o -4 1 0 585.58 575.38 26.89 o -3 1 0 335.35 277.64 28.32 o -2 1 0 1593.83 2660.12 62.69 o -1 1 0 3388.96 3732.42 36.97 o 0 1 0 1275.01 981.48 20.77 o 1 1 0 5326.58 7291.25 242.28 o 2 1 0 1031.76 862.79 40.67 o 3 1 0 71.55 107.26 18.58 o 4 1 0 307.60 475.59 28.67 o 5 1 0 2615.71 2548.92 51.27 o 6 1 0 162.36 166.84 47.75 o 7 1 0 0.54 40.68 64.82 o 8 1 0 54.76 132.97 76.74 o 9 1 0 25.29 4.79 87.99 o 10 1 0 12.81 61.74 108.69 o -10 2 0 45.07 12.60 99.63 o -9 2 0 68.01 84.90 85.63 o -8 2 0 8.21 114.43 133.02 o -7 2 0 458.79 446.06 126.21 o -6 2 0 443.34 352.59 48.95 o -5 2 0 59.72 116.46 37.61 o -4 2 0 5229.42 6150.99 88.75 o -3 2 0 312.74 351.47 60.15 o -2 2 0 2625.94 4061.67 100.03 o -1 2 0 16783.22 17700.94 448.37 o 0 2 0 1085.12 1035.58 16.87 o 1 2 0 29890.28 32116.08 808.31 o 2 2 0 156.71 158.25 16.08 o 3 2 0 151.71 129.08 19.27 o 4 2 0 2486.42 2543.20 47.43 o 5 2 0 1409.46 1480.19 59.67 o 6 2 0 148.76 297.07 107.47 o 7 2 0 719.17 604.90 86.57 o 8 2 0 130.60 119.79 82.90 o 9 2 0 154.02 217.99 97.27 o -10 3 0 37.50 44.26 100.78 o -9 3 0 5.74 -31.68 82.47 o -8 3 0 42.49 68.68 75.08 o -7 3 0 102.92 120.44 66.79 o -6 3 0 608.22 625.05 50.90 o -5 3 0 806.69 933.44 49.40 o -4 3 0 5.18 111.82 29.52 o -3 3 0 2634.84 3494.86 79.68 o -2 3 0 3602.58 3756.85 81.88 o -1 3 0 6.66 30.65 11.79 o 0 3 0 61.27 62.07 13.19 o 1 3 0 727.51 959.55 22.40 o 2 3 0 1130.60 1091.03 25.51 o 3 3 0 2912.09 3441.09 69.58 o 4 3 0 438.07 482.90 34.49 o 5 3 0 156.37 287.25 55.23 o 6 3 0 190.71 239.48 71.70 o 7 3 0 1.00 -26.25 73.99 o 8 3 0 72.52 73.96 88.56 o 9 3 0 67.28 177.00 108.56 o -9 4 0 32.78 131.02 68.15 o -8 4 0 396.73 373.80 60.29 o -7 4 0 103.30 82.76 49.95 o -6 4 0 126.40 78.21 43.75 o -5 4 0 707.65 714.41 46.37 o -4 4 0 302.44 281.80 25.90 o -3 4 0 3749.30 4074.18 51.29 o -2 4 0 1366.48 1310.04 24.22 o -1 4 0 175.14 158.57 14.28 o 0 4 0 781.92 746.16 32.67 o 1 4 0 35.77 97.42 16.70 o 2 4 0 133.97 219.06 20.68 o 3 4 0 1285.06 1071.78 31.87 o 4 4 0 641.61 672.85 32.74 o 5 4 0 343.70 376.68 48.36 o 6 4 0 505.61 470.09 82.37 o 7 4 0 69.09 21.76 78.23 o 8 4 0 151.46 70.35 97.82 o 9 4 0 250.01 211.23 117.15 o -10 5 0 58.00 137.69 108.78 o -9 5 0 11.58 155.40 69.26 o -8 5 0 69.87 134.10 58.48 o -7 5 0 47.08 48.05 39.94 o -6 5 0 332.01 397.09 38.83 o -5 5 0 494.20 407.74 72.74 o -4 5 0 4.21 99.01 25.02 o -3 5 0 133.59 113.56 21.63 o -2 5 0 2093.27 2379.31 105.71 o -1 5 0 141.15 189.45 16.74 o 0 5 0 2.16 37.60 16.94 o 1 5 0 461.54 485.84 24.03 o 2 5 0 38.38 132.25 26.78 o 3 5 0 237.34 260.40 26.29 o 4 5 0 888.54 883.81 37.62 o 5 5 0 72.09 139.60 84.41 o 6 5 0 248.74 188.86 82.98 o 7 5 0 334.09 360.63 98.86 o 8 5 0 69.68 -36.82 106.77 o -10 6 0 3.54 82.88 112.43 o -9 6 0 531.80 445.57 76.08 o -8 6 0 31.53 120.92 80.32 o -7 6 0 129.87 156.61 52.10 o -6 6 0 402.09 488.96 82.78 o -5 6 0 149.32 232.71 57.95 o -4 6 0 324.18 269.31 27.96 o -3 6 0 1972.75 2017.51 36.44 o -2 6 0 181.38 188.61 19.65 o -1 6 0 3903.42 3612.81 44.25 o 0 6 0 1532.73 1496.95 33.58 o 1 6 0 473.83 501.47 27.17 o 2 6 0 2207.52 1958.01 51.83 o 3 6 0 1.12 48.27 28.90 o 4 6 0 320.27 331.75 35.06 o 5 6 0 859.99 715.05 93.22 o 6 6 0 1.30 59.77 88.35 o 7 6 0 63.06 18.80 104.38 o 8 6 0 20.46 -41.37 122.33 o -10 7 0 6.72 115.05 107.97 o -9 7 0 2.44 -20.13 73.76 o -8 7 0 124.28 205.28 65.10 o -7 7 0 441.29 390.85 60.65 o -6 7 0 11.95 56.67 48.95 o -5 7 0 27.32 54.07 41.83 o -4 7 0 1013.20 1070.08 53.98 o -3 7 0 826.62 831.98 29.95 o -2 7 0 290.40 312.76 28.20 o -1 7 0 155.48 129.30 22.18 o 0 7 0 1161.12 1030.73 32.84 o 1 7 0 95.07 164.31 26.40 o 2 7 0 151.16 213.05 29.95 o 3 7 0 25.00 76.76 31.15 o 4 7 0 253.68 428.31 141.18 o 5 7 0 63.62 58.37 59.20 o 6 7 0 348.68 295.06 103.47 o 7 7 0 0.37 148.28 114.06 o -10 8 0 129.05 363.91 143.84 o -9 8 0 2.17 27.13 78.23 o -8 8 0 361.68 306.62 71.13 o -7 8 0 83.21 157.02 60.72 o -6 8 0 25.23 45.61 50.89 o -5 8 0 548.88 421.03 53.23 o -4 8 0 161.68 156.91 51.69 o -3 8 0 71.59 111.12 35.22 o -2 8 0 2455.36 2304.31 56.91 o -1 8 0 147.76 134.08 26.08 o 0 8 0 322.26 296.76 30.39 o 1 8 0 3271.47 3095.12 83.17 o 2 8 0 26.34 54.00 31.64 o 3 8 0 574.47 584.77 39.87 o 4 8 0 497.72 478.45 86.21 o 5 8 0 17.29 87.27 64.07 o 6 8 0 161.56 229.71 106.24 o 7 8 0 49.35 -69.00 118.80 o -9 9 0 8.80 22.86 125.81 o -8 9 0 10.42 0.80 113.27 o -7 9 0 342.88 355.18 66.19 o -6 9 0 124.38 148.34 56.20 o -5 9 0 98.61 111.98 52.36 o -4 9 0 504.94 476.37 73.01 o -3 9 0 302.22 157.14 45.91 o -2 9 0 120.71 72.11 35.12 o -1 9 0 421.27 443.39 42.08 o 0 9 0 222.03 250.65 39.30 o 1 9 0 46.58 63.11 33.60 o 2 9 0 23.04 106.12 36.71 o 3 9 0 128.38 188.12 41.55 o 4 9 0 153.05 285.61 75.69 o 5 9 0 52.10 159.33 71.66 o 6 9 0 17.91 87.81 119.11 o -9 10 0 179.55 76.10 134.70 o -8 10 0 3.36 -65.66 114.49 o -7 10 0 0.66 15.29 99.01 o -6 10 0 284.67 306.77 97.67 o -5 10 0 0.39 59.55 82.99 o -4 10 0 36.26 80.10 77.99 o -3 10 0 630.80 641.41 47.55 o -2 10 0 103.58 106.95 39.79 o -1 10 0 223.48 272.30 42.19 o 0 10 0 659.51 615.23 75.52 o 1 10 0 186.90 199.12 73.14 o 2 10 0 606.54 747.16 70.09 o 3 10 0 29.02 77.19 63.66 o 4 10 0 52.42 161.65 71.64 o 5 10 0 268.83 410.85 84.46 o 6 10 0 0.17 34.33 137.76 o -8 11 0 143.50 192.95 125.39 o -7 11 0 0.10 97.34 109.36 o -6 11 0 1.29 56.11 99.14 o -5 11 0 21.76 -0.04 92.00 o -4 11 0 181.18 162.21 85.05 o -3 11 0 122.54 125.39 82.16 o -2 11 0 325.96 227.87 57.63 o -1 11 0 21.28 41.64 56.75 o 0 11 0 217.95 246.06 73.84 o 1 11 0 2.88 22.27 64.03 o 2 11 0 38.13 41.80 94.31 o 3 11 0 105.76 197.43 99.40 o -7 12 0 56.92 161.51 126.45 o -6 12 0 7.02 125.05 114.29 o -5 12 0 64.76 104.33 103.91 o -4 12 0 533.50 551.53 104.88 o -3 12 0 18.36 51.84 88.83 o -2 12 0 74.82 128.34 64.37 o -1 12 0 15.71 -31.88 64.85 o 0 12 0 25.18 85.13 107.17 o 1 12 0 445.64 487.13 76.25 o 2 12 0 0.14 -34.40 106.58 o -6 13 0 56.28 206.17 124.85 o -5 13 0 135.81 73.08 111.32 o -4 13 0 5.79 48.23 106.81 o -3 13 0 89.71 53.40 100.84 o -2 13 0 2.52 90.86 74.39 o -1 13 0 135.04 55.31 76.13 o 0 13 0 3.33 -39.86 79.77 o 1 13 0 22.80 13.27 124.34 o 2 13 0 43.49 68.24 132.95 o -4 14 0 24.68 154.19 128.40 o -3 14 0 138.35 167.41 122.72 o -2 14 0 3.42 26.66 113.23 o -1 14 0 8.46 103.36 88.95 o 0 14 0 70.65 144.19 188.01 o 1 14 0 14.74 157.01 145.22 o -1 -14 1 18.07 230.28 133.73 o 0 -14 1 13.86 -13.69 126.96 o 1 -14 1 25.10 123.13 83.19 o 2 -14 1 187.43 230.99 82.09 o 3 -14 1 6.75 17.76 111.20 o 4 -14 1 29.93 -87.64 113.38 o -2 -13 1 51.19 68.95 122.32 o -1 -13 1 41.91 31.69 116.13 o 0 -13 1 230.98 392.58 84.74 o 1 -13 1 34.35 119.85 72.06 o 2 -13 1 30.51 7.67 69.91 o 3 -13 1 128.00 182.56 72.16 o 4 -13 1 6.76 -48.98 100.27 o 5 -13 1 27.48 64.16 110.99 o 6 -13 1 152.69 83.19 122.85 o -4 -12 1 28.22 100.42 126.55 o -3 -12 1 1.22 2.47 79.58 o -2 -12 1 134.13 196.68 74.91 o -1 -12 1 5.60 276.95 76.82 o 0 -12 1 214.40 186.59 68.06 o 1 -12 1 149.36 216.87 83.53 o 2 -12 1 17.28 37.97 62.83 o 3 -12 1 74.47 113.31 63.71 o 4 -12 1 324.85 122.15 95.28 o 5 -12 1 37.24 86.88 100.60 o 6 -12 1 33.10 56.50 110.38 o 7 -12 1 9.18 292.94 125.02 o -5 -11 1 0.10 108.85 120.82 o -4 -11 1 282.36 378.06 111.90 o -3 -11 1 93.45 164.10 70.84 o -2 -11 1 0.13 65.24 63.40 o 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2235.78 54.53 o 0 -7 1 166.85 161.15 23.43 o 1 -7 1 266.15 245.84 21.58 o 2 -7 1 248.48 235.45 30.18 o 3 -7 1 76.42 134.98 31.20 o 4 -7 1 227.94 242.58 40.70 o 5 -7 1 562.79 719.09 68.59 o 6 -7 1 55.45 102.18 50.37 o 7 -7 1 190.10 159.34 57.63 o 8 -7 1 503.87 454.49 68.81 o 9 -7 1 8.52 129.23 77.29 o 10 -7 1 216.14 246.80 92.23 o -8 -6 1 61.05 117.54 113.27 o -7 -6 1 84.79 132.79 101.25 o -6 -6 1 158.15 174.53 84.16 o -5 -6 1 117.49 148.78 51.14 o -4 -6 1 127.34 229.14 43.96 o -3 -6 1 30.62 87.65 27.31 o -2 -6 1 78.32 93.44 24.33 o -1 -6 1 74.32 134.98 22.19 o 0 -6 1 15.44 22.64 18.72 o 1 -6 1 561.41 636.05 31.06 o 2 -6 1 1068.53 1039.60 37.47 o 3 -6 1 1915.07 1999.22 110.41 o 4 -6 1 370.65 355.32 31.08 o 5 -6 1 4.95 40.44 40.97 o 6 -6 1 24.26 41.43 48.56 o 7 -6 1 1.08 10.34 50.91 o 8 -6 1 131.86 158.59 76.26 o 9 -6 1 25.46 99.88 72.27 o 10 -6 1 2.23 51.76 88.53 o -9 -5 1 3.79 -118.77 118.77 o -8 -5 1 83.46 82.55 103.16 o -7 -5 1 850.83 751.48 105.54 o -6 -5 1 18.59 -37.25 71.30 o -5 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85.07 o 9 -4 1 12.11 4.09 104.84 o -9 -3 1 84.87 136.26 99.24 o -8 -3 1 279.60 254.66 90.56 o -7 -3 1 0.11 35.94 71.40 o -6 -3 1 1152.66 1012.85 93.85 o -5 -3 1 466.16 453.40 49.69 o -4 -3 1 2110.54 2428.77 43.38 o -3 -3 1 9163.39 10379.28 283.42 o -2 -3 1 936.21 1346.80 26.89 o -1 -3 1 3697.23 4114.59 54.78 o 0 -3 1 2173.54 1901.41 25.47 o 1 -3 1 1131.55 1178.67 26.95 o 2 -3 1 28922.54 35679.80 487.46 o 3 -3 1 421.93 696.91 34.22 o 4 -3 1 553.92 643.33 40.76 o 5 -3 1 834.29 800.27 48.47 o 6 -3 1 225.00 232.73 46.84 o 7 -3 1 98.87 101.51 48.80 o 8 -3 1 752.92 603.35 66.26 o 9 -3 1 57.72 152.51 166.33 o 10 -3 1 80.53 117.78 104.40 o -10 -2 1 1.16 -1.75 106.53 o -9 -2 1 3.79 85.95 91.81 o -8 -2 1 3.57 -58.75 78.51 o -7 -2 1 25.14 40.50 72.22 o -6 -2 1 120.49 286.75 87.08 o -5 -2 1 1534.52 1607.17 45.67 o -4 -2 1 1681.20 1652.04 39.78 o -3 -2 1 260.02 352.27 21.01 o -2 -2 1 9097.50 10972.46 68.00 o -1 -2 1 9944.78 11045.77 92.41 o 0 -2 1 90.09 220.21 26.82 o 1 -2 1 580.22 949.85 77.26 o 2 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