#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217331.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_2217331_Fobs loop_ _publ_author_name 'Moody, LaMaryet' 'Balof, Shawna' 'Smith, Shanika' 'Rambaran, Varma H.' 'VanDerveer, Don' 'Holder, Alvin A.' _publ_section_title ; Tetra-\m-aqua-octaaquabis(\m-4-chloropyridine-2,6-dicarboxylato)bis(4-chloropyridine-2,6-dicarboxylato)tricobalt(II)disodium(I) bis[triaquabis(4-chloropyridine-2,6-dicarboxylato)cobalt(II)] hexahydrate ; _journal_coeditor_code SU2035 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m262 _journal_page_last m263 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.545 _cell_angle_beta 83.321 _cell_angle_gamma 80.189 _cell_length_a 9.1539 _cell_length_b 14.4747 _cell_length_c 15.4764 _exptl_crystal_F_000 997.00 _reflns_d_resolution_high 0.8270 _[local]_cod_data_source_file su2035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' codipiccl in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.90 _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 2 0 0 11620.60 12373.25 233.18 o 3 0 0 84.70 -2.76 24.86 o 4 0 0 859.07 824.53 25.97 o 5 0 0 7824.48 8200.50 66.12 o 6 0 0 2581.36 2614.45 44.59 o 7 0 0 0.16 -5.16 13.65 o 8 0 0 93.50 89.12 18.99 o 9 0 0 6.57 22.48 15.39 o 10 0 0 403.84 436.58 45.16 o -10 1 0 108.91 90.11 30.75 o -9 1 0 24.48 30.95 15.81 o -8 1 0 882.15 946.42 41.27 o -7 1 0 155.52 167.89 25.58 o -6 1 0 174.00 198.07 23.71 o -5 1 0 955.61 916.64 31.58 o -4 1 0 159.03 119.97 17.38 o -3 1 0 671.61 517.50 37.77 o -2 1 0 646.48 1143.57 79.88 o 2 1 0 2323.39 2639.76 70.94 o 3 1 0 57.44 -3.33 17.14 o 4 1 0 83.96 78.59 14.38 o 5 1 0 61.46 36.54 12.85 o 6 1 0 901.95 799.12 30.23 o 7 1 0 2473.73 2566.27 44.04 o 8 1 0 8.28 -6.58 9.33 o 9 1 0 597.96 644.57 33.40 o 10 1 0 1130.67 1160.00 97.84 o -10 2 0 84.27 47.91 15.89 o -9 2 0 103.76 106.61 25.30 o -8 2 0 153.85 141.50 21.47 o -7 2 0 1215.89 1292.24 48.96 o -6 2 0 1280.75 1292.44 40.72 o -5 2 0 232.03 238.36 23.52 o -4 2 0 16604.59 18115.11 125.23 o -3 2 0 393.72 427.74 27.59 o -2 2 0 15695.37 15232.56 239.18 o -1 2 0 6861.04 6597.83 88.07 o 0 2 0 0.54 -48.47 32.32 o 1 2 0 2066.24 1975.53 34.99 o 2 2 0 691.57 1146.82 92.69 o 3 2 0 243.90 265.03 49.33 o 4 2 0 5640.53 5504.90 62.03 o 5 2 0 2736.98 2857.01 45.77 o 6 2 0 34.31 5.63 10.71 o 7 2 0 139.91 157.78 21.00 o 8 2 0 362.84 407.41 24.25 o 9 2 0 68.21 51.37 28.27 o 10 2 0 176.68 182.70 43.69 o -10 3 0 150.89 140.43 27.21 o -9 3 0 341.47 369.37 32.97 o -8 3 0 2.67 7.92 15.27 o -7 3 0 106.04 110.48 27.85 o -6 3 0 2.34 -1.29 17.08 o -5 3 0 816.75 751.64 32.31 o -4 3 0 9139.44 9598.70 80.18 o -3 3 0 6.29 -21.14 17.35 o -2 3 0 3156.70 3174.87 57.29 o -1 3 0 1757.27 1837.61 67.72 o 0 3 0 6419.44 6877.65 164.76 o 2 3 0 358.49 272.60 32.30 o 3 3 0 1404.52 1415.66 40.12 o 4 3 0 4842.22 5176.78 52.55 o 5 3 0 3588.75 3748.08 39.28 o 6 3 0 21.81 16.33 14.35 o 7 3 0 605.92 626.02 20.74 o 8 3 0 224.48 255.19 36.94 o 9 3 0 21.87 4.30 24.36 o 10 3 0 0.68 30.25 32.13 o -10 4 0 63.75 35.97 21.13 o -9 4 0 74.12 43.02 20.04 o -8 4 0 2181.54 2317.76 63.81 o -7 4 0 380.02 308.04 32.47 o -6 4 0 826.44 821.69 40.13 o -5 4 0 4.29 1.19 20.42 o -4 4 0 2465.44 2481.88 50.22 o -3 4 0 2944.74 2636.25 44.54 o -2 4 0 1519.06 1347.16 32.94 o -1 4 0 2285.81 2187.90 55.59 o 0 4 0 2.78 -34.14 22.76 o 1 4 0 3044.84 2798.88 86.14 o 2 4 0 4077.68 4165.86 60.39 o 3 4 0 127.16 77.84 17.06 o 4 4 0 0.19 16.53 7.72 o 5 4 0 6.10 -8.13 10.31 o 6 4 0 2761.71 2839.03 75.87 o 7 4 0 9.30 15.98 25.36 o 8 4 0 179.42 153.44 27.16 o 9 4 0 443.35 392.84 44.27 o 10 4 0 198.94 190.79 40.28 o -9 5 0 14.32 -11.32 18.66 o -8 5 0 46.20 48.76 21.80 o -7 5 0 222.48 200.82 30.22 o -6 5 0 1500.91 1588.03 60.35 o -5 5 0 4429.16 4767.23 75.82 o -4 5 0 3220.31 3182.45 54.64 o -3 5 0 4403.98 4330.09 57.64 o -2 5 0 4918.80 4858.35 64.92 o -1 5 0 2063.93 1811.70 43.81 o 0 5 0 20169.29 21147.97 200.48 o 1 5 0 317.81 286.71 17.77 o 2 5 0 547.10 562.07 18.22 o 3 5 0 655.47 670.99 25.33 o 4 5 0 586.54 606.74 23.09 o 5 5 0 4800.52 5094.86 42.93 o 6 5 0 928.13 908.34 27.87 o 7 5 0 57.31 100.92 36.17 o 8 5 0 274.38 248.66 33.83 o 9 5 0 102.04 107.08 29.26 o 10 5 0 25.60 27.52 22.41 o -9 6 0 733.10 831.33 60.94 o -8 6 0 2.59 27.37 23.64 o -7 6 0 1008.31 993.42 48.95 o -6 6 0 0.52 -2.59 20.81 o -5 6 0 4135.94 3927.93 93.90 o -4 6 0 8740.78 9336.15 149.94 o -3 6 0 472.78 423.68 33.38 o -2 6 0 10.78 -22.07 18.59 o -1 6 0 469.69 448.22 32.58 o 0 6 0 7028.92 6710.61 70.46 o 1 6 0 13915.57 14221.70 149.26 o 2 6 0 2518.24 2672.54 32.66 o 3 6 0 1.02 15.09 10.52 o 4 6 0 1845.45 1697.84 34.44 o 5 6 0 296.11 272.20 21.24 o 6 6 0 475.44 446.39 17.34 o 7 6 0 270.58 259.09 33.04 o 8 6 0 197.34 181.38 31.24 o 9 6 0 1028.05 909.28 60.12 o 10 6 0 247.76 244.24 42.68 o -9 7 0 7.61 -11.87 23.43 o -8 7 0 831.91 811.12 59.52 o -7 7 0 4372.34 4627.06 138.85 o -6 7 0 204.56 160.58 41.12 o -5 7 0 6584.23 7229.69 153.51 o -4 7 0 728.13 700.60 57.20 o -3 7 0 4782.68 5056.07 111.72 o -2 7 0 6370.48 6361.48 89.57 o -1 7 0 377.08 338.19 26.22 o 0 7 0 2419.10 2563.91 44.13 o 1 7 0 6.67 9.99 11.47 o 2 7 0 831.60 834.80 26.91 o 3 7 0 259.81 224.09 20.46 o 4 7 0 2286.47 2293.87 78.57 o 5 7 0 1343.18 1341.38 36.92 o 6 7 0 292.69 271.12 23.48 o 7 7 0 453.81 394.63 35.30 o 8 7 0 13.90 16.49 20.18 o 9 7 0 9.30 42.59 25.10 o 10 7 0 599.92 545.59 52.44 o -8 8 0 5.54 3.71 23.80 o -7 8 0 139.17 84.67 43.15 o -6 8 0 442.76 437.07 50.19 o -5 8 0 50.46 38.42 34.14 o -4 8 0 183.66 86.78 38.18 o -3 8 0 9657.10 10310.85 168.64 o -2 8 0 13.70 33.95 30.10 o -1 8 0 9410.92 10315.33 113.48 o 0 8 0 975.27 999.09 33.60 o 1 8 0 49.43 38.74 11.03 o 2 8 0 524.10 459.36 21.74 o 3 8 0 3777.77 3998.22 62.34 o 4 8 0 934.86 977.53 30.76 o 5 8 0 54.87 55.71 16.25 o 6 8 0 4483.74 4875.22 63.34 o 7 8 0 973.39 923.30 20.73 o 8 8 0 123.58 136.27 27.52 o 9 8 0 3.06 18.97 23.80 o 10 8 0 1.17 3.42 23.14 o -8 9 0 394.50 460.46 55.87 o -7 9 0 275.38 336.25 52.17 o -6 9 0 421.00 458.00 55.31 o -5 9 0 449.22 416.29 48.42 o -4 9 0 790.31 762.39 58.12 o -3 9 0 1351.97 1405.69 89.44 o -2 9 0 265.93 261.90 44.19 o -1 9 0 40.80 11.88 29.84 o 0 9 0 2526.37 2595.20 52.98 o 1 9 0 89.85 74.68 14.26 o 2 9 0 133.54 112.15 13.84 o 3 9 0 137.92 116.69 17.95 o 4 9 0 252.18 253.81 23.87 o 5 9 0 1640.25 1785.11 54.36 o 6 9 0 162.10 136.85 24.05 o 7 9 0 2039.09 2112.98 42.63 o 8 9 0 119.03 123.96 27.46 o 9 9 0 2092.77 2150.64 72.75 o -7 10 0 1417.22 1429.03 81.68 o -6 10 0 587.60 658.19 64.66 o -5 10 0 912.20 927.05 64.31 o -4 10 0 640.98 633.12 58.35 o -3 10 0 814.35 782.31 68.02 o -2 10 0 3795.77 3857.20 104.65 o -1 10 0 602.10 714.07 66.78 o 0 10 0 17.30 29.69 22.77 o 1 10 0 124.72 119.02 13.78 o 2 10 0 1794.54 1824.38 35.60 o 3 10 0 12.90 26.32 42.57 o 4 10 0 244.76 268.50 23.20 o 5 10 0 3149.18 3211.54 55.98 o 6 10 0 510.23 475.15 25.53 o 7 10 0 54.63 52.47 13.52 o 8 10 0 1969.81 2057.40 62.01 o 9 10 0 35.88 40.73 19.56 o -6 11 0 102.55 67.83 36.72 o -5 11 0 974.18 955.79 69.35 o -4 11 0 7.99 -16.77 31.83 o -3 11 0 289.70 220.05 45.43 o -2 11 0 403.52 267.24 70.82 o -1 11 0 2599.80 2775.13 145.13 o 0 11 0 89.07 71.82 24.03 o 1 11 0 1147.95 1088.61 55.25 o 2 11 0 1165.15 1241.95 90.95 o 3 11 0 2318.54 2415.20 119.78 o 4 11 0 1327.35 1187.19 75.08 o 5 11 0 231.43 220.93 21.99 o 6 11 0 8.86 15.82 9.48 o 7 11 0 3105.07 3228.49 57.37 o 8 11 0 862.63 825.40 21.74 o -5 12 0 828.03 803.11 69.01 o -4 12 0 2932.10 3003.47 157.52 o -3 12 0 113.19 52.25 47.80 o -2 12 0 2080.35 2206.60 134.49 o -1 12 0 1586.17 1547.89 347.35 o 0 12 0 778.41 814.12 68.21 o 1 12 0 518.23 438.49 70.05 o 2 12 0 284.70 262.79 59.60 o 3 12 0 849.14 876.21 75.47 o 4 12 0 3023.86 3315.99 127.72 o 5 12 0 167.23 181.13 47.60 o 6 12 0 1195.85 1231.50 76.24 o 7 12 0 27.19 17.84 9.84 o 8 12 0 7.55 12.60 10.88 o -4 13 0 374.02 287.17 75.86 o -3 13 0 63.38 55.54 49.35 o -2 13 0 192.57 224.67 68.89 o -1 13 0 100.10 74.36 24.41 o 0 13 0 2.28 -0.18 20.80 o 1 13 0 1648.95 1633.42 108.56 o 2 13 0 32.75 32.70 40.64 o 3 13 0 55.69 33.67 36.38 o 4 13 0 19.10 35.41 35.61 o 5 13 0 419.79 501.00 65.79 o 6 13 0 1586.45 1628.20 87.27 o 7 13 0 17.25 17.61 25.16 o -3 14 0 1.12 30.57 53.80 o -2 14 0 12.28 21.09 53.60 o -1 14 0 1.36 11.83 13.35 o 0 14 0 166.26 143.66 31.16 o 1 14 0 494.08 471.39 74.11 o 2 14 0 431.59 423.21 67.34 o 3 14 0 2653.55 3022.83 141.07 o 4 14 0 502.79 487.45 74.31 o 5 14 0 4.08 0.39 27.67 o 6 14 0 33.31 25.16 32.51 o -1 15 0 281.37 257.33 37.44 o 0 15 0 194.12 185.96 80.50 o 1 15 0 480.16 417.79 76.82 o 2 15 0 630.58 643.42 86.11 o 3 15 0 218.63 202.80 58.44 o 4 15 0 845.19 787.01 78.57 o -2 -15 1 1582.68 1576.14 125.20 o -1 -15 1 25.20 42.19 48.38 o -5 -14 1 563.07 561.57 62.70 o -4 -14 1 917.27 849.70 83.02 o -3 -14 1 7.92 3.68 33.86 o -2 -14 1 1522.62 1440.88 106.62 o -1 -14 1 11.94 56.51 44.89 o 0 -14 1 526.68 539.19 35.51 o 1 -14 1 816.64 789.37 43.96 o 2 -14 1 3138.19 3243.34 89.96 o -6 -13 1 562.11 608.20 63.08 o -5 -13 1 1077.56 1031.80 79.34 o -4 -13 1 813.70 802.87 73.34 o -3 -13 1 440.71 393.99 68.89 o -2 -13 1 1346.84 1339.67 108.37 o -1 -13 1 4021.52 4338.20 91.19 o 0 -13 1 561.47 571.77 76.48 o 1 -13 1 208.38 219.36 39.38 o 2 -13 1 477.72 450.49 84.56 o 3 -13 1 278.21 269.95 78.76 o 4 -13 1 1094.47 1047.47 128.10 o -7 -12 1 365.31 324.06 37.27 o -6 -12 1 246.74 243.58 29.79 o -5 -12 1 167.03 161.39 29.64 o -4 -12 1 895.12 878.92 80.50 o -3 -12 1 242.79 214.02 54.38 o -2 -12 1 1715.96 1665.74 101.79 o -1 -12 1 76.06 63.08 15.67 o 0 -12 1 1219.82 1275.77 49.21 o 1 -12 1 26.88 60.99 23.73 o 2 -12 1 265.51 321.23 73.53 o 3 -12 1 264.78 232.99 73.15 o 4 -12 1 41.91 26.90 46.83 o 5 -12 1 1990.72 2039.02 140.49 o -8 -11 1 197.51 215.68 28.44 o -7 -11 1 26.03 26.12 14.87 o -6 -11 1 33.85 25.91 10.27 o -5 -11 1 843.75 841.70 38.70 o -4 -11 1 1174.28 1153.21 36.77 o -3 -11 1 5339.72 5404.88 61.41 o 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97.71 78.97 33.10 o -9 -5 1 62.77 73.61 30.50 o -8 -5 1 112.00 52.34 21.79 o -7 -5 1 4718.74 5042.32 103.34 o -6 -5 1 7.13 4.27 20.99 o -5 -5 1 424.45 348.14 17.96 o -4 -5 1 188.70 160.75 18.29 o -3 -5 1 391.69 408.06 24.04 o -2 -5 1 2933.81 2833.39 34.93 o -1 -5 1 7499.61 7262.10 89.02 o 0 -5 1 866.01 804.82 45.98 o 1 -5 1 1031.06 961.83 35.37 o 2 -5 1 106.03 88.43 21.09 o 3 -5 1 60.35 39.90 22.55 o 4 -5 1 6946.82 7452.73 104.14 o 5 -5 1 106.30 51.69 45.57 o 6 -5 1 123.13 123.01 35.29 o 7 -5 1 1911.62 1799.62 70.67 o 8 -5 1 1265.22 1195.18 111.66 o 9 -5 1 130.63 105.59 36.49 o -10 -4 1 54.80 61.63 32.83 o -9 -4 1 0.66 -18.21 21.71 o -8 -4 1 165.22 101.62 26.98 o -7 -4 1 48.33 24.01 25.22 o -6 -4 1 119.39 87.68 38.12 o -5 -4 1 6579.02 6659.73 98.69 o -4 -4 1 2702.52 2832.84 35.57 o -3 -4 1 395.94 298.54 19.71 o -2 -4 1 5434.12 5681.65 53.79 o -1 -4 1 3110.25 2889.85 54.71 o 0 -4 1 23755.25 24406.50 202.22 o 1 -4 1 895.72 892.59 31.30 o 2 -4 1 2550.13 2521.00 47.85 o 3 -4 1 485.34 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