#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017237.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_2017237_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; catena-Poly[[bis(acetylacetonato-\k^2^O,O')cobalt(II)]-\m-1,3-di-4-pyridylpropane-\k^2^N:N']: a one-dimensional coordination polymer capable of forming clathrates with prochiral aldehydes ; _journal_coeditor_code GA3125 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m325 _journal_page_last m327 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.397 _cell_angle_gamma 90.000 _cell_length_a 14.9016 _cell_length_b 8.9691 _cell_length_c 18.4337 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file ga3125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f2 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.47 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1051.97 925.68 15.48 o 8 0 0 2639.27 2401.07 25.24 o 10 0 0 1800.57 2117.78 31.70 o 12 0 0 931.50 994.21 27.43 o 14 0 0 217.02 231.80 8.66 o 16 0 0 34.27 31.60 5.78 o 5 1 0 6839.29 6524.60 71.07 o 7 1 0 2272.22 2208.16 21.02 o 9 1 0 447.34 447.18 12.56 o 11 1 0 32.94 23.75 3.32 o 13 1 0 922.49 1047.98 25.67 o 15 1 0 162.65 168.72 6.35 o 6 2 0 3715.07 3560.25 60.52 o 8 2 0 1115.84 1033.86 12.16 o 10 2 0 241.50 249.58 6.06 o 12 2 0 133.13 137.40 5.76 o 14 2 0 785.62 821.65 28.02 o 16 2 0 105.92 89.62 5.44 o 1 3 0 1082.30 961.32 16.96 o 3 3 0 5585.59 5055.02 75.62 o 5 3 0 7086.84 7189.69 71.69 o 7 3 0 1300.41 1274.41 43.58 o 9 3 0 1541.83 1522.98 23.26 o 11 3 0 1440.61 1473.04 17.53 o 13 3 0 168.16 182.68 5.94 o 15 3 0 673.05 696.78 10.47 o 0 4 0 5753.40 5700.55 128.65 o 2 4 0 6706.02 6032.72 208.34 o 4 4 0 5568.27 5675.16 68.88 o 6 4 0 1696.59 1621.70 41.85 o 8 4 0 2307.66 2292.23 75.04 o 10 4 0 1275.64 1342.65 13.53 o 12 4 0 669.50 669.86 23.27 o 14 4 0 12.31 11.55 2.75 o 1 5 0 1722.16 1750.34 20.21 o 3 5 0 6818.87 6945.24 191.55 o 5 5 0 936.45 789.96 18.72 o 7 5 0 1894.14 2001.57 22.87 o 9 5 0 1007.76 1057.07 31.09 o 11 5 0 456.70 505.89 7.89 o 13 5 0 80.14 86.51 4.83 o 0 6 0 632.03 577.21 12.52 o 2 6 0 2603.24 2625.66 64.87 o 4 6 0 1213.90 1235.47 19.46 o 6 6 0 568.83 545.14 12.32 o 8 6 0 374.12 379.93 7.53 o 10 6 0 1107.39 1146.94 16.74 o 12 6 0 344.06 383.03 14.25 o 1 7 0 412.77 425.95 8.38 o 3 7 0 416.65 450.71 13.98 o 5 7 0 684.68 725.02 25.60 o 7 7 0 775.26 803.38 10.69 o 9 7 0 553.81 553.77 10.12 o 11 7 0 689.76 685.03 23.69 o 0 8 0 154.73 165.56 8.81 o 2 8 0 6.62 12.26 3.36 o 4 8 0 1452.98 1667.76 20.02 o 6 8 0 1909.67 2050.16 77.27 o 8 8 0 383.01 377.11 15.32 o 10 8 0 24.97 18.19 3.20 o 1 9 0 481.35 515.81 11.02 o 3 9 0 194.93 192.46 7.81 o 5 9 0 238.27 238.52 6.36 o 7 9 0 222.95 218.86 8.90 o 0 10 0 874.54 929.18 32.92 o 2 10 0 403.94 429.28 8.31 o 4 10 0 113.07 112.95 6.13 o -15 1 1 38.90 33.21 3.80 o -13 1 1 206.68 188.99 6.59 o -11 1 1 344.46 356.83 6.62 o -9 1 1 1.29 3.07 4.15 o -7 1 1 54.00 67.54 3.65 o -5 1 1 397.09 361.84 8.39 o -1 1 1 2051.18 1993.69 15.55 o 1 1 1 742.77 777.96 16.39 o 5 1 1 5663.30 6008.28 133.58 o 7 1 1 1819.93 2018.27 43.75 o 9 1 1 7.81 6.58 5.56 o 11 1 1 1110.30 1242.61 18.62 o 13 1 1 0.59 4.13 5.39 o 15 1 1 0.47 4.88 3.99 o -16 2 1 20.40 16.99 4.08 o -14 2 1 60.66 48.13 5.08 o -12 2 1 56.48 50.64 4.40 o -10 2 1 350.09 290.77 5.56 o -8 2 1 318.44 332.10 8.38 o -6 2 1 6254.80 6448.32 21.50 o -4 2 1 659.21 733.93 8.19 o 2 2 1 305.77 291.89 4.51 o 4 2 1 2628.59 2396.82 24.96 o 6 2 1 539.61 529.84 19.55 o 8 2 1 107.40 131.60 5.69 o 10 2 1 7.02 7.65 3.24 o 12 2 1 26.96 31.02 4.12 o 14 2 1 227.09 229.62 6.84 o -15 3 1 101.61 128.67 5.52 o -13 3 1 5.50 9.10 5.58 o -11 3 1 175.15 209.08 5.67 o -9 3 1 1775.84 1862.77 16.32 o -7 3 1 41.96 48.96 2.82 o -5 3 1 3979.33 4269.90 47.32 o -3 3 1 116.93 124.39 2.89 o -1 3 1 104.60 66.33 2.66 o 3 3 1 190.36 217.66 4.04 o 5 3 1 188.35 155.78 6.97 o 7 3 1 27.13 29.07 3.22 o 9 3 1 19.35 13.64 3.15 o 11 3 1 294.57 302.87 7.46 o 13 3 1 8.54 9.24 2.52 o 15 3 1 213.92 230.18 7.10 o -14 4 1 6.39 8.48 2.91 o -12 4 1 457.54 531.51 7.98 o -10 4 1 936.97 1013.02 19.49 o -8 4 1 484.21 462.58 10.67 o -6 4 1 1094.37 1074.40 10.92 o -4 4 1 260.69 301.71 8.30 o -2 4 1 236.77 230.76 4.98 o 0 4 1 51.14 66.70 3.98 o 2 4 1 3670.55 3805.30 127.99 o 4 4 1 1969.86 2204.21 30.28 o 6 4 1 110.30 111.86 4.43 o 8 4 1 116.11 106.06 6.21 o 10 4 1 348.90 375.16 6.92 o 12 4 1 60.90 76.41 4.99 o 14 4 1 8.52 12.12 3.44 o -13 5 1 56.44 42.03 3.30 o -11 5 1 175.39 177.04 5.77 o -9 5 1 37.06 35.08 3.75 o -7 5 1 254.87 263.14 5.32 o -5 5 1 132.31 156.01 4.60 o -3 5 1 820.06 790.09 23.24 o -1 5 1 387.20 319.67 7.31 o 1 5 1 125.46 147.02 4.85 o 3 5 1 47.43 49.52 4.29 o 5 5 1 174.53 170.62 4.98 o 7 5 1 84.23 82.54 5.14 o 9 5 1 113.97 116.45 5.48 o 11 5 1 5.41 4.02 3.81 o 13 5 1 37.19 27.01 4.34 o -12 6 1 3.55 5.98 2.58 o -10 6 1 18.81 16.32 4.72 o -8 6 1 154.00 145.68 5.00 o -6 6 1 47.25 42.73 4.27 o -4 6 1 66.36 72.20 5.01 o -2 6 1 14.87 19.45 3.74 o 0 6 1 272.98 327.69 6.69 o 2 6 1 94.96 119.03 5.21 o 4 6 1 108.80 112.21 5.19 o 6 6 1 321.06 293.61 7.70 o 8 6 1 52.44 46.48 4.32 o 10 6 1 46.77 53.98 4.46 o 12 6 1 89.26 89.19 5.54 o -11 7 1 2.17 6.11 4.55 o -9 7 1 117.79 112.11 5.40 o -7 7 1 60.57 56.98 3.78 o -5 7 1 61.47 59.94 4.63 o -3 7 1 307.51 311.68 7.24 o -1 7 1 58.44 82.72 5.72 o 1 7 1 860.43 848.90 12.30 o 3 7 1 257.09 256.95 8.26 o 5 7 1 48.53 50.61 4.92 o 7 7 1 328.83 332.11 7.35 o 9 7 1 26.19 26.37 3.36 o 11 7 1 58.31 51.29 4.18 o -10 8 1 3.87 5.09 1.85 o -8 8 1 157.06 171.03 8.83 o -6 8 1 96.33 85.65 5.36 o -4 8 1 201.61 204.26 7.06 o -2 8 1 3.21 11.93 5.34 o 0 8 1 210.99 234.85 6.82 o 2 8 1 12.50 11.71 3.06 o 4 8 1 218.04 226.51 7.48 o 6 8 1 131.03 135.97 5.65 o 8 8 1 49.17 47.15 4.43 o 10 8 1 4.89 8.12 5.31 o -9 9 1 1.51 5.22 4.22 o -7 9 1 17.34 11.53 2.90 o -5 9 1 246.16 242.13 6.77 o -3 9 1 302.90 320.43 7.00 o -1 9 1 53.81 56.63 4.85 o 1 9 1 106.29 115.99 5.56 o 3 9 1 576.90 597.63 11.43 o 5 9 1 85.34 83.22 5.55 o 7 9 1 5.27 8.24 5.92 o -4 10 1 3.14 6.61 6.46 o -2 10 1 3.66 9.98 3.43 o 0 10 1 13.72 16.05 4.22 o 2 10 1 20.25 15.72 4.45 o 4 10 1 18.36 14.08 3.76 o -16 0 2 67.84 68.93 7.12 o -14 0 2 1557.32 1849.70 27.57 o -12 0 2 201.51 208.35 13.60 o -10 0 2 4792.31 4843.94 71.28 o -8 0 2 4122.68 3975.43 162.77 o -6 0 2 785.61 764.45 12.47 o -4 0 2 1359.04 1044.34 68.40 o 4 0 2 1094.15 872.64 14.34 o 6 0 2 2500.14 2369.93 157.29 o 8 0 2 73.04 39.03 5.26 o 10 0 2 125.12 158.41 8.79 o 12 0 2 277.03 306.15 9.26 o 14 0 2 9.13 12.21 7.63 o -15 1 2 605.95 663.31 9.80 o -13 1 2 386.49 389.56 7.90 o -11 1 2 457.00 450.91 7.62 o -9 1 2 3580.33 3529.29 173.33 o -7 1 2 6623.45 6728.05 70.71 o -5 1 2 5121.28 4627.69 101.80 o 7 1 2 815.47 822.35 26.23 o 9 1 2 173.58 140.86 5.41 o 11 1 2 105.09 106.70 5.51 o 13 1 2 409.05 461.75 8.79 o 15 1 2 81.06 74.12 4.76 o -16 2 2 329.64 315.94 9.52 o -14 2 2 409.34 419.81 8.09 o -12 2 2 2833.78 3147.40 35.97 o -10 2 2 1059.38 1104.61 12.31 o -8 2 2 1352.53 1121.34 11.59 o -6 2 2 349.68 304.69 5.63 o -4 2 2 1926.15 1584.62 15.14 o 2 2 2 3011.78 3059.60 58.24 o 8 2 2 3605.47 3877.13 48.93 o 10 2 2 401.00 418.46 12.71 o 12 2 2 222.16 231.13 6.27 o 14 2 2 333.71 318.91 19.53 o -15 3 2 344.44 403.28 7.59 o -13 3 2 928.22 984.73 12.66 o -11 3 2 1322.59 1321.25 68.85 o -9 3 2 1249.20 1163.84 29.63 o -5 3 2 241.92 156.73 3.00 o -3 3 2 2767.28 2516.27 30.45 o 3 3 2 46.27 37.53 3.40 o 5 3 2 219.28 155.15 7.73 o 7 3 2 3334.73 3119.80 74.05 o 9 3 2 1650.45 1600.23 36.11 o 11 3 2 840.35 843.32 28.94 o 13 3 2 277.50 341.04 7.60 o 15 3 2 63.29 48.24 4.23 o -14 4 2 113.21 141.93 4.67 o -12 4 2 706.18 800.18 24.40 o -10 4 2 1181.87 1246.44 11.90 o -8 4 2 954.97 960.84 10.59 o -6 4 2 5138.77 5009.17 56.77 o -4 4 2 6383.45 6440.07 105.24 o -2 4 2 3536.35 3350.56 106.70 o 0 4 2 1346.20 1350.10 25.87 o 4 4 2 23.52 9.47 2.63 o 6 4 2 284.35 229.87 6.08 o 8 4 2 1350.78 1388.92 39.75 o 10 4 2 614.92 599.10 9.92 o 12 4 2 143.13 142.44 6.49 o 14 4 2 117.23 110.16 5.37 o -15 5 2 14.06 9.24 2.16 o -13 5 2 86.16 83.92 4.07 o -11 5 2 1025.86 1062.72 32.75 o -9 5 2 737.66 777.47 13.35 o -7 5 2 6996.36 7395.40 67.38 o -5 5 2 10272.73 11251.61 188.85 o -3 5 2 5974.12 5997.49 49.94 o -1 5 2 1034.51 886.97 10.84 o 1 5 2 1927.30 1814.92 18.40 o 3 5 2 8185.09 8465.71 70.91 o 5 5 2 1352.72 1248.17 16.59 o 7 5 2 528.39 568.84 10.81 o 9 5 2 287.42 324.45 7.06 o 11 5 2 251.38 274.46 7.30 o 13 5 2 29.84 20.92 3.17 o -14 6 2 12.48 8.12 1.82 o -12 6 2 194.24 182.07 8.06 o -10 6 2 336.34 334.66 5.65 o -8 6 2 1977.23 2066.01 29.79 o -6 6 2 2307.40 2508.31 19.80 o -4 6 2 3592.87 3759.44 30.49 o -2 6 2 1453.64 1454.64 19.42 o 0 6 2 1706.81 1571.76 49.55 o 2 6 2 1604.69 1670.33 41.39 o 4 6 2 690.86 747.44 16.01 o 6 6 2 321.08 332.64 7.55 o 8 6 2 126.65 135.82 5.65 o 10 6 2 924.89 917.55 11.51 o 12 6 2 316.80 280.74 13.83 o -11 7 2 150.67 143.98 5.76 o -9 7 2 314.69 324.80 6.23 o -7 7 2 199.95 205.69 5.57 o -5 7 2 235.87 227.12 7.52 o -3 7 2 2145.22 2365.84 35.68 o -1 7 2 717.03 752.55 21.22 o 1 7 2 150.40 180.20 9.70 o 3 7 2 3.83 15.24 7.77 o 5 7 2 176.66 180.36 5.48 o 7 7 2 683.05 717.80 10.56 o 9 7 2 839.24 839.82 11.61 o 11 7 2 251.82 234.67 6.25 o -10 8 2 116.38 124.54 6.04 o -8 8 2 245.26 249.02 8.25 o -6 8 2 859.64 880.45 12.48 o -4 8 2 1008.16 1078.41 14.08 o -2 8 2 222.24 242.56 6.87 o 0 8 2 3.32 9.38 5.69 o 2 8 2 247.11 272.17 6.90 o 4 8 2 841.75 876.46 13.21 o 6 8 2 496.34 542.89 10.49 o 8 8 2 377.45 369.67 7.85 o 10 8 2 125.32 128.76 7.09 o -9 9 2 195.91 176.86 5.51 o -7 9 2 184.59 184.16 6.39 o -5 9 2 674.10 702.82 10.00 o -3 9 2 447.04 505.20 8.69 o -1 9 2 1072.32 1176.59 21.73 o 1 9 2 423.76 479.33 10.17 o 3 9 2 165.00 156.55 10.77 o 5 9 2 213.03 226.85 6.57 o 7 9 2 151.75 142.91 7.37 o -6 10 2 295.29 284.73 9.18 o -4 10 2 56.65 57.54 4.41 o -2 10 2 291.74 277.33 7.89 o 0 10 2 730.00 761.12 12.13 o 2 10 2 202.74 202.15 7.61 o 4 10 2 114.04 109.42 5.72 o -17 1 3 4.25 8.34 4.58 o -15 1 3 21.87 14.49 3.44 o -13 1 3 949.18 1034.22 11.94 o -11 1 3 10.40 15.44 2.96 o -9 1 3 16.16 51.45 23.95 o -7 1 3 688.28 772.90 14.56 o -5 1 3 760.00 722.54 14.51 o -3 1 3 142.02 173.57 10.78 o 1 1 3 2188.50 2106.30 33.69 o 3 1 3 4757.53 4229.61 58.64 o 5 1 3 2788.33 3006.51 39.16 o 7 1 3 258.79 229.08 5.49 o 9 1 3 468.99 525.22 8.42 o 11 1 3 77.90 79.42 4.77 o 13 1 3 32.72 26.42 3.31 o 15 1 3 5.16 9.89 3.21 o -16 2 3 81.03 76.30 4.68 o -14 2 3 273.73 296.74 6.52 o -12 2 3 32.22 40.95 6.27 o -10 2 3 3.16 -10.95 10.95 o -8 2 3 8.15 8.66 1.60 o -6 2 3 1842.18 1737.94 42.58 o -4 2 3 3613.52 3212.56 48.63 o -2 2 3 557.45 616.52 7.49 o 2 2 3 396.84 383.04 11.85 o 6 2 3 416.58 362.56 8.28 o 8 2 3 618.27 597.96 9.02 o 10 2 3 95.96 93.56 5.39 o 12 2 3 39.33 50.07 5.33 o 14 2 3 12.67 6.84 3.37 o -15 3 3 33.17 21.37 2.77 o -13 3 3 38.38 44.22 3.99 o -11 3 3 1659.58 1733.41 38.00 o -9 3 3 783.39 729.50 9.16 o -7 3 3 608.78 550.62 11.63 o -5 3 3 20.15 21.12 1.64 o -3 3 3 348.49 295.29 6.62 o -1 3 3 123.75 99.63 2.81 o 1 3 3 7935.49 7661.01 96.46 o 3 3 3 76.13 42.01 3.36 o 5 3 3 1986.96 2065.41 65.95 o 7 3 3 96.40 78.44 5.28 o 9 3 3 534.95 543.84 9.19 o 11 3 3 184.01 172.23 6.58 o 13 3 3 208.51 226.69 6.61 o -14 4 3 72.79 61.83 4.96 o -12 4 3 212.12 235.34 5.17 o -10 4 3 1518.24 1585.24 23.51 o -8 4 3 75.69 89.63 2.91 o -6 4 3 169.54 157.57 5.23 o -4 4 3 933.20 999.97 11.02 o -2 4 3 3226.73 3702.97 38.83 o 0 4 3 2700.47 2871.62 53.24 o 2 4 3 316.02 269.73 5.59 o 4 4 3 618.37 572.85 14.71 o 6 4 3 725.31 716.63 9.42 o 8 4 3 438.66 450.76 7.97 o 10 4 3 113.67 95.78 5.53 o 12 4 3 112.17 100.05 6.02 o 14 4 3 71.62 74.45 5.52 o -15 5 3 7.36 5.72 2.16 o -13 5 3 3.07 5.34 2.19 o -11 5 3 191.26 200.13 4.06 o -9 5 3 332.03 289.73 10.64 o -7 5 3 0.28 9.36 5.02 o -5 5 3 538.72 463.29 17.89 o -3 5 3 702.19 661.62 21.23 o 1 5 3 314.28 345.71 6.39 o 3 5 3 717.67 679.54 9.65 o 5 5 3 49.70 45.62 4.48 o 7 5 3 30.69 29.30 4.76 o 9 5 3 7.81 10.88 6.40 o 11 5 3 0.14 6.01 4.99 o 13 5 3 1.38 5.91 4.91 o -14 6 3 0.25 4.55 3.45 o -12 6 3 10.47 8.64 1.66 o -10 6 3 173.32 153.57 6.04 o -8 6 3 237.10 216.61 5.19 o -6 6 3 336.69 314.95 5.82 o -4 6 3 776.96 883.01 28.11 o -2 6 3 134.51 148.04 4.62 o 0 6 3 28.48 36.73 3.63 o 2 6 3 542.62 530.66 13.38 o 4 6 3 924.03 913.02 15.11 o 6 6 3 906.59 871.58 11.79 o 8 6 3 1.31 8.68 5.20 o 10 6 3 102.60 109.74 5.42 o 12 6 3 109.28 88.31 6.08 o -13 7 3 37.64 22.00 2.40 o -11 7 3 73.25 46.36 6.14 o -9 7 3 7.14 6.67 5.51 o -7 7 3 191.90 191.10 6.18 o -5 7 3 187.28 204.55 6.47 o -3 7 3 481.44 463.10 10.47 o -1 7 3 8.44 20.68 3.59 o 1 7 3 370.71 364.47 8.93 o 3 7 3 38.96 40.24 4.51 o 5 7 3 159.55 161.14 6.06 o 7 7 3 206.99 204.27 9.39 o 9 7 3 139.21 153.54 6.16 o 11 7 3 42.67 35.23 4.30 o -10 8 3 2.79 10.74 4.45 o -8 8 3 11.51 10.72 1.89 o -6 8 3 12.25 8.46 6.48 o -4 8 3 8.45 13.89 2.63 o -2 8 3 197.52 209.41 7.16 o 0 8 3 14.83 15.66 3.84 o 2 8 3 15.74 20.02 4.12 o 4 8 3 468.86 508.34 11.45 o 6 8 3 126.76 116.55 5.91 o 8 8 3 16.33 17.46 2.88 o -9 9 3 23.94 19.35 2.33 o -7 9 3 15.91 13.04 4.48 o -5 9 3 5.54 11.99 5.19 o -3 9 3 53.43 54.75 4.76 o -1 9 3 42.65 42.19 3.54 o 1 9 3 0.02 7.09 5.15 o 3 9 3 360.95 389.53 7.92 o 5 9 3 231.61 192.68 10.82 o 7 9 3 9.68 9.02 6.75 o -6 10 3 0.79 16.41 7.33 o -4 10 3 7.12 9.40 4.98 o -2 10 3 63.67 54.08 4.85 o 0 10 3 166.90 180.06 8.25 o 2 10 3 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