#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224699.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_2224699_Fobs loop_ _publ_author_name 'Yu, Seung Man' 'Koo, Kyosang' 'Kim, Pan-Gi' 'Kim, Cheal' 'Kim, Youngmee' _publ_section_title ; Tetra-\m-benzoato-bis{[4-(pyrrolidin-1-yl)pyridine]zinc(II)} ; _journal_coeditor_code LH2962 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m61 _journal_page_last m62 _journal_volume 66 _journal_year 2010 _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 93.869 _cell_angle_gamma 90.000 _cell_length_a 11.0021 _cell_length_b 11.4303 _cell_length_c 16.9508 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file lh2962Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.36 _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 2320.00 2399.81 36.71 o 4 0 0 5214.44 4722.46 113.81 o 6 0 0 184.90 148.08 24.68 o 8 0 0 4087.15 4415.77 165.13 o 10 0 0 123.21 88.51 54.00 o 12 0 0 241.04 323.68 72.72 o 1 1 0 20995.09 23154.30 598.10 o 2 1 0 5653.83 5959.14 58.71 o 3 1 0 4711.69 5071.94 57.26 o 4 1 0 0.11 -2.45 10.10 o 5 1 0 4693.15 4643.64 62.35 o 6 1 0 9.81 -0.64 13.91 o 7 1 0 1864.92 1969.05 59.55 o 8 1 0 3.13 7.74 19.86 o 9 1 0 793.85 960.17 145.96 o 10 1 0 39.14 33.80 28.61 o 11 1 0 20.75 38.28 35.90 o 12 1 0 79.59 92.45 44.93 o 13 1 0 136.87 148.16 83.36 o 0 2 0 30.06 34.69 12.29 o 1 2 0 10147.14 10294.98 90.38 o 2 2 0 6.29 16.28 8.71 o 3 2 0 1072.68 915.04 41.33 o 4 2 0 8607.18 8478.40 94.75 o 5 2 0 1515.33 1804.52 39.31 o 6 2 0 91.80 56.02 24.51 o 7 2 0 950.80 1009.13 37.20 o 8 2 0 393.16 479.77 33.29 o 9 2 0 396.72 415.28 73.08 o 10 2 0 0.65 18.13 29.39 o 11 2 0 721.27 931.24 80.97 o 12 2 0 108.71 132.96 64.27 o 13 2 0 3.61 29.25 65.51 o 1 3 0 105.16 112.16 9.50 o 2 3 0 3929.94 3993.38 46.04 o 3 3 0 3728.95 3888.50 57.85 o 4 3 0 3294.03 3694.22 56.35 o 5 3 0 611.57 493.31 23.47 o 6 3 0 1926.43 2043.52 46.10 o 7 3 0 45.33 32.32 19.36 o 8 3 0 666.05 591.42 35.88 o 9 3 0 861.67 773.44 42.75 o 10 3 0 1005.61 1154.21 81.99 o 11 3 0 434.09 415.34 144.08 o 12 3 0 226.89 134.56 76.82 o 13 3 0 76.33 11.80 138.04 o 0 4 0 114.89 127.89 26.09 o 1 4 0 1236.20 1190.18 41.71 o 2 4 0 684.77 784.86 21.71 o 3 4 0 7322.16 7480.52 81.51 o 4 4 0 542.69 541.55 24.79 o 5 4 0 695.98 609.82 32.36 o 6 4 0 64.79 88.62 21.95 o 7 4 0 2810.37 3047.55 75.79 o 8 4 0 13.62 26.67 30.55 o 9 4 0 135.96 219.81 39.19 o 10 4 0 9.08 3.10 39.09 o 11 4 0 331.50 295.09 118.12 o 12 4 0 9.26 56.90 86.50 o 1 5 0 564.88 580.79 21.28 o 2 5 0 3701.80 3499.45 48.44 o 3 5 0 655.21 687.02 28.75 o 4 5 0 308.56 350.63 23.50 o 5 5 0 118.68 121.96 26.20 o 6 5 0 5328.48 5755.35 132.68 o 7 5 0 17.10 0.65 29.10 o 8 5 0 69.00 112.34 35.50 o 9 5 0 2.21 -5.90 34.36 o 10 5 0 774.18 962.17 101.68 o 11 5 0 21.96 17.03 77.23 o 12 5 0 36.63 21.75 96.42 o 0 6 0 18.79 25.67 30.46 o 1 6 0 1820.86 1903.10 36.62 o 2 6 0 6.57 13.79 13.39 o 3 6 0 946.92 952.27 29.56 o 4 6 0 1088.46 1152.61 49.23 o 5 6 0 889.50 763.69 69.18 o 6 6 0 124.75 132.62 32.33 o 7 6 0 1733.03 2104.34 72.64 o 8 6 0 241.33 245.11 40.53 o 9 6 0 37.14 108.15 63.21 o 10 6 0 60.40 66.21 67.72 o 11 6 0 337.04 343.83 102.64 o 12 6 0 44.73 56.78 101.34 o 1 7 0 950.35 903.74 29.51 o 2 7 0 941.47 950.84 30.87 o 3 7 0 306.22 296.08 31.62 o 4 7 0 100.28 171.17 36.63 o 5 7 0 1113.89 1073.40 71.70 o 6 7 0 753.75 885.64 52.87 o 7 7 0 138.33 146.08 37.75 o 8 7 0 221.55 279.07 69.24 o 9 7 0 486.37 448.80 78.20 o 10 7 0 242.56 247.92 82.33 o 11 7 0 49.32 10.28 88.25 o 0 8 0 2000.71 1864.73 45.59 o 1 8 0 208.45 236.16 24.77 o 2 8 0 54.41 73.51 22.64 o 3 8 0 669.30 677.01 58.89 o 4 8 0 1871.52 1613.36 71.45 o 5 8 0 54.75 51.49 34.46 o 6 8 0 0.98 -1.37 33.18 o 7 8 0 43.89 105.81 58.86 o 8 8 0 1114.82 1237.92 104.96 o 9 8 0 1.05 0.24 66.14 o 10 8 0 102.54 124.08 77.99 o 11 8 0 2.83 79.30 93.02 o 1 9 0 2161.88 2237.33 55.91 o 2 9 0 137.45 137.93 27.00 o 3 9 0 1598.49 1586.36 52.65 o 4 9 0 30.07 29.58 39.93 o 5 9 0 1335.41 1364.79 65.72 o 6 9 0 19.26 -8.39 49.75 o 7 9 0 509.05 552.16 80.78 o 8 9 0 2.12 -20.02 61.42 o 9 9 0 226.62 265.15 84.00 o 10 9 0 3.57 -34.95 79.14 o 0 10 0 659.69 709.87 72.31 o 1 10 0 58.11 51.46 26.27 o 2 10 0 140.23 113.88 30.30 o 3 10 0 17.34 8.37 38.01 o 4 10 0 876.57 957.21 68.83 o 5 10 0 29.15 7.70 53.55 o 6 10 0 83.89 98.70 65.44 o 7 10 0 3.64 -22.16 66.71 o 8 10 0 241.57 252.49 83.12 o 9 10 0 0.02 45.17 78.11 o 1 11 0 84.21 106.68 46.53 o 2 11 0 854.03 812.43 66.82 o 3 11 0 81.40 89.93 46.56 o 4 11 0 16.04 26.16 75.61 o 5 11 0 227.40 193.11 66.72 o 6 11 0 147.49 111.31 68.97 o 7 11 0 39.77 30.27 74.36 o 8 11 0 0.88 4.59 72.84 o 0 12 0 236.93 293.60 77.33 o 1 12 0 421.20 449.99 77.47 o 2 12 0 29.49 43.92 65.94 o 4 12 0 103.64 156.78 71.22 o 5 12 0 241.56 192.26 73.84 o 6 12 0 0.46 3.76 76.77 o 7 12 0 359.95 360.67 94.84 o 1 13 0 10.28 1.25 51.32 o 2 13 0 930.60 997.11 115.47 o 4 13 0 3.37 30.70 123.62 o 5 13 0 0.03 -24.39 76.10 o 0 14 0 12.70 -1.20 86.25 o 1 14 0 356.32 317.97 102.53 o -13 0 1 372.40 398.99 89.93 o -11 0 1 57.76 27.31 45.23 o -9 0 1 1243.45 1347.49 184.97 o -7 0 1 2757.77 2935.41 70.60 o -5 0 1 2644.88 2471.42 59.20 o -3 0 1 1837.43 1697.12 34.86 o -1 0 1 7946.89 8592.84 100.96 o 3 0 1 2136.28 2147.41 86.16 o 5 0 1 5904.54 6382.88 110.43 o 7 0 1 3088.20 3016.43 115.72 o 9 0 1 24.23 19.23 35.26 o 11 0 1 231.02 162.06 79.40 o -13 1 1 1.02 33.88 53.65 o -12 1 1 187.59 156.31 65.81 o -11 1 1 286.90 310.31 84.05 o -10 1 1 330.18 387.70 92.57 o -9 1 1 1532.80 1604.29 91.71 o -8 1 1 3987.02 3920.38 70.88 o -7 1 1 841.91 854.22 33.93 o -6 1 1 12.50 7.99 13.85 o -5 1 1 1182.82 1257.89 50.72 o -4 1 1 12868.53 12973.18 219.85 o -3 1 1 310.36 356.02 13.94 o -2 1 1 272.69 334.84 10.18 o -1 1 1 823.89 781.53 31.23 o 0 1 1 12819.86 14133.36 140.30 o 1 1 1 496.36 542.12 28.75 o 2 1 1 3391.27 3809.60 174.93 o 3 1 1 556.84 656.66 20.06 o 4 1 1 8007.76 8816.32 127.22 o 5 1 1 160.66 147.22 34.18 o 6 1 1 1540.87 933.13 106.24 o 7 1 1 5.38 30.17 18.30 o 9 1 1 651.24 568.89 170.44 o 10 1 1 7.86 10.96 27.89 o 11 1 1 789.37 671.09 194.88 o 12 1 1 391.51 343.55 228.94 o 13 1 1 0.77 8.95 76.13 o -13 2 1 77.47 45.14 69.64 o -12 2 1 259.56 185.68 72.59 o -11 2 1 346.65 340.14 45.97 o -10 2 1 1261.56 1494.80 98.07 o -9 2 1 733.82 797.35 42.73 o -8 2 1 52.06 31.69 21.26 o -7 2 1 1721.25 1761.96 69.12 o -6 2 1 333.45 364.24 23.90 o -5 2 1 1644.83 1582.66 38.08 o -4 2 1 62.50 35.61 10.25 o -3 2 1 1708.89 1810.72 28.19 o -2 2 1 149.59 137.37 13.94 o -1 2 1 14807.76 15211.00 193.51 o 0 2 1 4806.79 5372.61 84.67 o 1 2 1 4462.20 4338.48 48.46 o 2 2 1 429.02 427.87 20.68 o 3 2 1 9130.07 8851.42 94.24 o 4 2 1 2637.17 2613.04 41.96 o 5 2 1 23.34 11.06 15.09 o 6 2 1 553.54 498.94 34.37 o 7 2 1 443.43 467.51 32.55 o 8 2 1 76.09 79.17 23.37 o 9 2 1 501.97 484.07 99.34 o 10 2 1 1129.21 1349.07 71.12 o 11 2 1 43.27 99.58 61.74 o 12 2 1 78.20 83.87 59.98 o 13 2 1 86.76 85.49 143.83 o -13 3 1 12.79 33.80 68.10 o -12 3 1 84.69 126.58 84.80 o -11 3 1 846.69 966.93 55.42 o -10 3 1 85.56 89.61 32.96 o -9 3 1 3.07 20.32 25.79 o -8 3 1 71.86 79.01 25.21 o -7 3 1 3664.04 3407.66 65.52 o -6 3 1 19.45 17.19 15.96 o -5 3 1 2271.46 2757.85 51.07 o -4 3 1 6113.84 7012.34 64.01 o -3 3 1 4796.41 5036.04 56.37 o -2 3 1 1749.79 1821.12 82.48 o -1 3 1 157.83 198.30 13.59 o 0 3 1 602.60 742.02 19.03 o 1 3 1 276.07 297.61 20.39 o 2 3 1 705.04 718.15 22.32 o 3 3 1 1439.78 1377.72 31.36 o 4 3 1 7595.17 8507.42 98.80 o 5 3 1 749.95 801.83 30.37 o 6 3 1 76.33 86.23 21.23 o 7 3 1 1998.08 1934.96 53.53 o 8 3 1 251.15 295.19 29.30 o 9 3 1 846.09 915.65 86.31 o 10 3 1 0.32 72.47 68.42 o 11 3 1 650.09 599.09 458.61 o 12 3 1 173.49 142.37 129.11 o 13 3 1 108.04 -3.61 152.02 o -13 4 1 31.38 4.23 156.42 o -12 4 1 66.35 97.95 151.78 o -11 4 1 9.77 19.30 71.24 o -10 4 1 467.79 583.72 44.31 o -9 4 1 9.76 12.49 27.14 o -8 4 1 1015.32 1055.92 45.84 o -7 4 1 14.16 -9.12 21.47 o -6 4 1 1194.54 1171.13 40.50 o -5 4 1 1250.14 1453.84 40.11 o -4 4 1 169.52 181.50 15.12 o -3 4 1 2978.77 3165.15 43.48 o -2 4 1 1998.86 1931.79 38.04 o -1 4 1 142.92 206.39 21.37 o 0 4 1 792.73 811.14 22.38 o 1 4 1 8.39 8.17 9.16 o 2 4 1 7385.98 7658.35 95.12 o 3 4 1 2867.66 3252.29 65.16 o 4 4 1 6.48 6.71 14.77 o 5 4 1 505.77 554.31 28.83 o 6 4 1 1633.07 1436.64 43.11 o 7 4 1 47.42 29.59 28.34 o 8 4 1 297.96 420.31 41.22 o 9 4 1 82.70 42.79 36.56 o 10 4 1 613.78 695.72 237.39 o 11 4 1 67.71 43.52 81.82 o 12 4 1 6.38 15.40 86.57 o -12 5 1 9.35 3.95 93.55 o -11 5 1 387.36 554.38 96.89 o -10 5 1 141.39 168.34 44.20 o -9 5 1 81.66 85.30 39.24 o -8 5 1 151.87 157.14 38.42 o -7 5 1 876.51 827.83 49.10 o -6 5 1 23.15 11.79 25.89 o -5 5 1 321.62 459.86 31.99 o -4 5 1 2079.14 2219.12 50.40 o -3 5 1 2499.52 2632.41 64.93 o -2 5 1 178.65 189.86 20.62 o -1 5 1 451.64 394.47 26.03 o 0 5 1 1772.48 1946.87 37.57 o 1 5 1 2726.84 2682.02 39.97 o 2 5 1 856.65 952.47 32.94 o 3 5 1 3082.61 3432.91 57.31 o 4 5 1 255.17 237.61 28.96 o 5 5 1 1236.08 1396.13 43.03 o 6 5 1 142.32 186.23 31.19 o 7 5 1 1439.91 1307.24 54.95 o 8 5 1 202.03 194.24 38.11 o 9 5 1 54.58 54.90 62.74 o 10 5 1 86.49 4.43 72.09 o 11 5 1 256.26 258.12 92.56 o 12 5 1 9.44 -18.61 90.21 o -12 6 1 30.29 87.02 97.64 o -11 6 1 0.30 -8.29 74.92 o -10 6 1 545.28 697.71 91.07 o -9 6 1 832.39 1088.98 112.63 o -8 6 1 249.11 298.79 44.04 o -7 6 1 21.86 23.77 32.25 o -6 6 1 2284.22 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69.14 111.28 33.28 o 6 7 1 10.94 31.46 31.33 o 7 7 1 4.06 30.94 50.18 o 8 7 1 21.21 29.73 55.16 o 9 7 1 126.20 183.22 75.49 o 10 7 1 80.17 79.58 81.56 o 11 7 1 53.85 131.57 102.42 o -11 8 1 8.34 -8.91 75.90 o -10 8 1 185.64 219.35 85.86 o -9 8 1 313.33 410.15 109.13 o -8 8 1 29.78 78.92 79.29 o -7 8 1 27.45 50.43 39.41 o -6 8 1 825.89 917.87 57.44 o -5 8 1 1678.19 1673.37 68.33 o -4 8 1 5.37 9.96 25.65 o -3 8 1 743.25 750.09 61.69 o -2 8 1 474.40 484.97 32.32 o -1 8 1 1152.86 1124.46 28.46 o 0 8 1 2.06 -8.60 16.73 o 1 8 1 1589.39 1637.91 40.46 o 2 8 1 72.21 75.62 25.47 o 3 8 1 3384.27 3147.55 108.00 o 4 8 1 2.44 7.00 30.69 o 5 8 1 931.79 932.97 53.32 o 6 8 1 4.29 -35.66 46.44 o 7 8 1 132.79 158.05 59.75 o 8 8 1 13.23 73.85 61.00 o 9 8 1 890.91 1042.64 108.99 o 10 8 1 0.71 22.82 86.79 o 11 8 1 81.03 193.08 106.86 o -10 9 1 89.64 146.80 85.14 o -9 9 1 1.49 7.84 71.86 o -8 9 1 85.04 60.89 68.87 o -7 9 1 215.95 163.48 64.40 o -6 9 1 197.17 155.66 42.39 o -5 9 1 54.47 76.37 37.32 o -4 9 1 446.63 340.68 36.23 o -3 9 1 200.35 160.68 30.31 o -2 9 1 642.52 670.67 42.17 o -1 9 1 27.57 31.34 23.46 o 0 9 1 3360.13 3589.60 59.08 o 1 9 1 13.36 -4.18 25.96 o 2 9 1 17.94 18.65 33.79 o 3 9 1 294.16 230.30 43.49 o 4 9 1 1337.34 1321.32 61.76 o 5 9 1 20.17 44.92 50.65 o 6 9 1 68.03 58.08 54.75 o 7 9 1 1.26 -23.76 56.42 o 8 9 1 1318.55 1503.80 118.79 o 9 9 1 6.38 -9.94 73.36 o 10 9 1 0.34 26.16 91.61 o -9 10 1 176.48 200.16 87.19 o -8 10 1 34.99 36.62 73.77 o -7 10 1 206.17 207.62 73.36 o -6 10 1 97.05 84.86 59.70 o -5 10 1 554.30 533.07 55.52 o -4 10 1 9.79 -9.11 30.68 o -3 10 1 82.98 78.20 29.95 o -2 10 1 328.91 297.63 34.59 o -1 10 1 221.16 243.66 31.55 o 0 10 1 350.76 348.13 43.18 o 1 10 1 754.27 709.32 44.14 o 2 10 1 205.45 204.38 44.34 o 3 10 1 79.04 99.64 41.71 o 4 10 1 20.46 19.16 49.90 o 5 10 1 372.62 367.87 69.88 o 6 10 1 221.53 224.13 67.84 o 7 10 1 770.36 825.84 102.29 o 8 10 1 22.50 17.99 73.42 o 9 10 1 117.63 233.61 90.95 o -8 11 1 272.77 229.74 90.34 o -7 11 1 280.20 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