#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216581.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_2216581_Fobs loop_ _publ_author_name 'Li, Xiao-Feng' 'An, Yan' 'Yin, Yan-Sheng' _publ_section_title ; catena-Poly[[[(2,2'-bipyridyl-\k^2^N,N')zinc(II)]-\m~3~-(5-hydroxyisophthalato-\k^4^O,O':O'':O''')] monohydrate] ; _journal_coeditor_code HY2097 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3117 _journal_page_last m3118 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.650 _cell_angle_gamma 90.000 _cell_length_a 8.7774 _cell_length_b 10.9763 _cell_length_c 17.9812 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file hy2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.32 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 22904.60 24415.41 326.02 o 4 0 0 10669.61 11819.53 342.40 o 6 0 0 200.11 228.39 20.91 o 8 0 0 724.19 795.52 41.15 o 10 0 0 46.78 3.85 27.47 o 0 1 0 1705.16 -0.53 0.53 o 1 1 0 2474.56 2310.68 44.54 o 2 1 0 424.46 419.85 19.03 o 3 1 0 4752.19 4928.66 139.35 o 4 1 0 1311.24 1389.66 36.21 o 5 1 0 4467.07 4813.22 124.28 o 6 1 0 52.65 68.91 10.16 o 7 1 0 534.50 562.96 21.76 o 8 1 0 235.17 258.53 19.65 o 9 1 0 434.94 492.97 25.69 o 10 1 0 38.41 46.53 14.87 o 11 1 0 18.96 -7.22 13.21 o 0 2 0 69.81 57.72 6.84 o 1 2 0 14.28 10.12 4.56 o 2 2 0 65.94 39.22 8.48 o 3 2 0 696.18 653.28 24.48 o 4 2 0 2856.28 2905.42 107.84 o 5 2 0 2202.81 2167.04 93.86 o 6 2 0 5.36 3.47 12.72 o 7 2 0 36.01 45.97 19.56 o 8 2 0 233.23 247.96 26.21 o 9 2 0 323.95 293.92 31.32 o 10 2 0 380.46 421.32 37.49 o 0 3 0 25393.92 20677.46 329.20 o 1 3 0 340.11 310.11 22.45 o 2 3 0 1033.77 960.03 36.62 o 3 3 0 308.19 303.08 17.35 o 4 3 0 3819.19 4042.38 154.19 o 5 3 0 301.17 293.25 21.30 o 6 3 0 163.65 184.45 21.10 o 7 3 0 1182.27 1308.11 50.88 o 8 3 0 343.43 377.28 33.44 o 9 3 0 7.89 -10.99 17.35 o 10 3 0 216.11 265.69 32.19 o 0 4 0 2719.58 2437.17 88.08 o 1 4 0 355.50 320.08 10.90 o 2 4 0 542.60 544.77 18.89 o 3 4 0 1047.41 937.48 36.81 o 4 4 0 1.19 19.37 13.11 o 5 4 0 5609.80 5373.43 193.51 o 6 4 0 381.48 385.38 26.02 o 7 4 0 564.32 626.01 34.60 o 8 4 0 128.24 119.88 27.18 o 9 4 0 11.84 38.64 25.25 o 10 4 0 19.44 -0.39 23.22 o 0 5 0 6775.98 6166.64 237.84 o 1 5 0 385.86 368.24 13.01 o 2 5 0 619.73 509.31 20.82 o 3 5 0 936.63 951.26 43.17 o 4 5 0 1222.90 1154.98 55.12 o 5 5 0 472.37 520.97 30.16 o 6 5 0 39.51 9.44 15.61 o 7 5 0 657.55 585.44 40.28 o 8 5 0 229.31 227.24 27.56 o 9 5 0 54.34 52.04 33.34 o 10 5 0 116.90 100.22 36.43 o 0 6 0 34.69 12.05 10.12 o 1 6 0 586.79 616.32 21.42 o 2 6 0 4.87 17.64 10.12 o 3 6 0 2942.11 2511.08 105.72 o 4 6 0 66.60 76.23 17.54 o 5 6 0 692.50 640.18 29.78 o 6 6 0 75.73 78.64 18.89 o 7 6 0 1474.88 1396.48 70.73 o 8 6 0 23.10 10.41 24.57 o 9 6 0 125.65 158.72 26.41 o 10 6 0 6.62 16.09 20.62 o 0 7 0 4965.72 5002.41 191.29 o 1 7 0 160.23 186.34 15.56 o 2 7 0 4902.88 4505.72 169.03 o 3 7 0 433.84 490.23 26.21 o 4 7 0 516.76 525.88 27.56 o 5 7 0 227.01 215.58 25.92 o 6 7 0 0.34 20.14 14.55 o 7 7 0 94.43 120.65 24.86 o 8 7 0 75.20 105.33 22.36 o 9 7 0 9.79 28.72 23.22 o 0 8 0 1408.67 1285.66 53.87 o 1 8 0 847.85 900.73 26.79 o 2 8 0 995.97 981.03 44.52 o 3 8 0 1363.89 1291.92 56.95 o 4 8 0 88.12 78.54 19.27 o 5 8 0 562.88 623.22 35.46 o 6 8 0 1.30 -0.39 21.20 o 7 8 0 623.74 655.02 41.44 o 8 8 0 65.06 34.31 37.10 o 9 8 0 134.57 127.50 34.98 o 0 9 0 4027.64 3660.28 157.95 o 1 9 0 118.66 131.41 21.68 o 2 9 0 260.15 214.32 22.36 o 3 9 0 405.51 429.23 29.01 o 4 9 0 152.97 133.28 22.07 o 5 9 0 760.98 802.37 43.94 o 6 9 0 0.03 -9.83 18.98 o 7 9 0 567.59 588.91 42.31 o 8 9 0 62.02 60.04 25.34 o 0 10 0 72.01 88.56 18.21 o 1 10 0 136.47 146.98 14.72 o 2 10 0 1553.26 1515.98 64.66 o 3 10 0 18.97 44.23 15.61 o 4 10 0 190.31 180.60 25.34 o 5 10 0 263.29 286.70 29.30 o 6 10 0 0.35 5.88 16.77 o 7 10 0 51.61 63.22 23.80 o 0 11 0 73.64 31.90 22.16 o 1 11 0 3.35 -2.16 12.71 o 2 11 0 338.29 361.67 32.57 o 3 11 0 206.84 246.99 29.78 o 4 11 0 73.16 62.83 27.85 o 5 11 0 523.04 555.08 43.37 o 6 11 0 12.68 20.33 21.01 o 7 11 0 341.98 339.31 39.51 o 0 12 0 833.45 918.01 44.62 o 1 12 0 55.86 55.60 15.49 o 2 12 0 203.49 209.41 41.15 o 3 12 0 43.96 85.00 22.16 o 4 12 0 257.16 287.66 31.51 o 5 12 0 29.43 19.56 32.48 o 0 13 0 59.94 33.34 33.34 o 1 13 0 115.51 135.73 18.21 o 2 13 0 55.86 49.53 26.69 o 3 13 0 332.24 305.68 41.44 o 4 13 0 26.23 -1.93 18.31 o 0 14 0 991.85 1221.47 68.90 o 1 14 0 32.60 27.03 18.90 o 2 14 0 233.22 217.02 36.72 o -11 0 1 28.23 -9.35 20.62 o -9 0 1 421.55 378.34 32.38 o -7 0 1 1174.87 1212.13 44.04 o -5 0 1 3938.66 3659.89 141.57 o -3 0 1 3538.20 3713.67 168.45 o -1 0 1 11302.64 11843.91 395.64 o 1 0 1 58.66 63.93 4.46 o 3 0 1 2951.43 3163.59 110.34 o 5 0 1 442.64 467.00 22.07 o 7 0 1 586.69 628.04 32.28 o 9 0 1 1228.07 1302.42 53.00 o -11 1 1 4.52 2.20 14.09 o -10 1 1 331.83 324.96 24.10 o -9 1 1 47.35 45.01 17.52 o -8 1 1 1573.92 1661.62 48.64 o -7 1 1 88.94 112.70 14.33 o -6 1 1 332.12 350.53 15.84 o -5 1 1 297.69 292.69 13.50 o -4 1 1 28.70 25.17 6.85 o -3 1 1 7085.73 7316.88 163.82 o -2 1 1 2410.42 2383.28 55.22 o -1 1 1 887.38 924.54 29.47 o 0 1 1 24118.38 16594.40 370.86 o 1 1 1 2650.58 2258.84 46.68 o 2 1 1 6572.18 6611.81 136.11 o 3 1 1 2799.16 3064.79 79.59 o 4 1 1 6126.57 6263.01 178.80 o 5 1 1 765.52 752.80 23.37 o 6 1 1 3.81 22.80 11.52 o 7 1 1 33.45 51.61 14.16 o 8 1 1 262.80 261.20 19.82 o 9 1 1 202.94 194.79 19.86 o 10 1 1 157.21 148.21 19.80 o -11 2 1 62.52 61.00 21.59 o -10 2 1 226.83 217.89 30.55 o -9 2 1 17.35 16.00 22.07 o -8 2 1 617.87 622.83 34.11 o -7 2 1 722.38 795.14 34.60 o -6 2 1 163.54 160.36 18.31 o -5 2 1 1407.04 1404.67 54.64 o -4 2 1 670.43 922.73 33.92 o -3 2 1 4685.90 4952.00 197.36 o -2 2 1 838.35 878.02 36.04 o -1 2 1 22.27 27.27 6.94 o 0 2 1 1282.61 1317.27 34.79 o 1 2 1 3975.26 3525.84 96.45 o 2 2 1 2191.32 2205.21 86.64 o 3 2 1 1670.64 1834.67 60.52 o 4 2 1 426.68 398.97 19.08 o 5 2 1 1804.34 1945.59 86.06 o 6 2 1 38.02 45.20 15.80 o 7 2 1 1265.32 1500.27 61.19 o 8 2 1 207.83 236.78 24.19 o 9 2 1 467.36 523.38 35.66 o 10 2 1 87.75 104.17 23.71 o -10 3 1 145.36 128.07 26.50 o -9 3 1 242.51 263.18 32.57 o -8 3 1 1652.29 1647.33 65.24 o -7 3 1 329.55 307.61 24.38 o -6 3 1 48.22 80.18 16.86 o -5 3 1 3839.16 3978.20 139.25 o -4 3 1 990.03 1153.15 44.04 o -3 3 1 2800.44 2543.56 104.37 o -2 3 1 563.72 552.77 17.35 o -1 3 1 620.79 591.94 19.95 o 0 3 1 1939.20 1754.07 86.54 o 1 3 1 911.62 798.37 24.91 o 2 3 1 3614.93 3155.98 164.12 o 3 3 1 2.89 14.46 8.58 o 4 3 1 6039.03 5894.01 275.13 o 5 3 1 1328.45 1314.18 46.55 o 6 3 1 162.20 170.19 19.27 o 7 3 1 1515.84 1618.90 63.70 o 8 3 1 2.47 -15.61 16.19 o 9 3 1 488.20 559.42 40.76 o 10 3 1 211.86 140.22 41.34 o -10 4 1 373.17 352.90 38.26 o -9 4 1 51.27 46.16 34.31 o -8 4 1 1867.26 2014.20 95.98 o -7 4 1 421.56 425.08 28.24 o -6 4 1 920.00 943.35 45.87 o -5 4 1 982.99 931.60 32.57 o -4 4 1 2457.65 2587.12 96.85 o -3 4 1 4856.58 5291.99 241.69 o -2 4 1 515.48 460.16 17.54 o -1 4 1 469.26 473.05 28.24 o 0 4 1 1105.89 905.77 28.25 o 1 4 1 20.06 32.15 6.34 o 2 4 1 624.36 508.83 19.47 o 3 4 1 2278.65 2224.58 85.00 o 4 4 1 7213.70 6671.90 306.07 o 5 4 1 696.90 743.68 31.61 o 6 4 1 2.31 15.32 15.90 o 7 4 1 709.85 710.04 36.81 o 8 4 1 0.62 -0.77 15.32 o 9 4 1 32.12 31.90 26.98 o 10 4 1 108.52 119.69 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6 1 3467.79 3245.60 129.62 o 5 6 1 220.31 197.65 27.27 o 6 6 1 998.05 968.31 53.77 o 7 6 1 53.82 82.88 18.41 o 8 6 1 7.81 6.55 15.52 o 9 6 1 4.07 -21.39 21.39 o -9 7 1 25.53 19.66 26.79 o -8 7 1 27.51 56.28 19.18 o -7 7 1 394.22 419.30 35.08 o -6 7 1 118.23 105.91 23.32 o -5 7 1 211.79 201.70 22.45 o -4 7 1 157.74 195.92 21.10 o -3 7 1 5770.32 5597.39 200.25 o -2 7 1 17.88 24.48 12.34 o -1 7 1 1298.64 1248.62 33.61 o 0 7 1 643.29 596.48 19.91 o 1 7 1 831.73 849.73 50.11 o 2 7 1 2265.57 2049.38 78.93 o 3 7 1 1471.60 1430.50 66.78 o 4 7 1 636.27 655.69 34.98 o 5 7 1 1471.75 1478.78 46.26 o 6 7 1 208.27 238.90 25.34 o 7 7 1 912.17 918.01 46.06 o 8 7 1 10.11 23.90 22.45 o 9 7 1 391.94 401.38 42.21 o -9 8 1 13.38 12.34 22.45 o -8 8 1 205.60 237.65 33.44 o -7 8 1 210.57 206.81 28.81 o -6 8 1 12.76 5.78 18.79 o -5 8 1 388.35 380.95 29.68 o -4 8 1 9.17 15.52 16.67 o -3 8 1 124.79 103.60 17.35 o -2 8 1 2411.61 2618.24 105.04 o -1 8 1 108.33 98.09 13.35 o 0 8 1 7690.56 7093.02 218.66 o 1 8 1 6.37 18.65 10.23 o 2 8 1 7215.32 7079.63 245.26 o 3 8 1 505.71 521.16 31.42 o 4 8 1 811.00 772.97 37.20 o 5 8 1 68.74 75.46 18.70 o 6 8 1 5.14 1.16 22.36 o 7 8 1 493.70 591.13 39.22 o 8 8 1 7.21 -10.12 18.12 o 9 8 1 145.62 97.04 28.62 o -8 9 1 275.46 259.91 46.55 o -7 9 1 45.14 69.10 24.09 o -6 9 1 142.61 164.50 26.02 o -5 9 1 276.72 257.21 30.45 o -4 9 1 11.24 34.40 15.80 o -3 9 1 922.89 954.73 42.50 o -2 9 1 1334.49 1223.11 55.70 o -1 9 1 1036.41 1061.88 31.39 o 0 9 1 159.96 157.49 14.41 o 1 9 1 669.24 652.79 27.27 o 2 9 1 254.17 249.50 24.38 o 3 9 1 88.51 79.70 21.20 o 4 9 1 238.23 255.76 25.15 o 5 9 1 78.13 85.38 20.33 o 6 9 1 186.90 271.09 27.75 o 7 9 1 241.86 211.91 36.33 o 8 9 1 0.28 -4.53 22.36 o -8 10 1 104.12 129.04 29.39 o -7 10 1 134.65 81.82 36.33 o -6 10 1 134.76 120.36 25.83 o -5 10 1 416.82 389.14 34.60 o -4 10 1 1.26 3.08 23.22 o -3 10 1 2738.09 2580.08 119.30 o -2 10 1 152.76 137.33 22.74 o -1 10 1 414.93 426.10 21.72 o 0 10 1 406.11 375.01 21.54 o 1 10 1 137.16 117.27 15.20 o 2 10 1 48.47 45.39 20.82 o 3 10 1 47.91 49.05 17.44 o 4 10 1 24.08 39.99 19.18 o 5 10 1 721.08 776.44 40.86 o 6 10 1 5.40 -11.08 15.61 o 7 10 1 515.76 492.44 43.75 o -7 11 1 36.31 72.37 23.71 o -6 11 1 247.42 259.71 32.48 o -5 11 1 7.48 10.99 20.24 o -4 11 1 0.78 3.37 18.70 o -3 11 1 47.93 18.98 28.62 o -2 11 1 149.73 185.12 28.43 o -1 11 1 1.49 -6.73 11.59 o 0 11 1 999.14 1017.15 66.45 o 1 11 1 23.86 29.07 12.62 o 2 11 1 2767.64 2759.62 126.34 o 3 11 1 159.84 152.36 24.19 o 4 11 1 498.95 477.60 36.91 o 5 11 1 28.39 -3.85 22.26 o 6 11 1 112.90 105.81 26.98 o -6 12 1 29.58 83.07 25.63 o -5 12 1 335.73 337.29 37.97 o -4 12 1 3.78 15.03 22.65 o -3 12 1 1218.15 1320.35 54.26 o -2 12 1 6.77 -5.97 16.09 o -1 12 1 672.31 718.52 28.91 o 0 12 1 2.37 -7.20 10.86 o 1 12 1 171.00 173.19 18.60 o 2 12 1 373.66 345.48 33.44 o 3 12 1 4.94 16.77 16.96 o 4 12 1 1.02 30.16 18.12 o 5 12 1 724.75 777.60 50.40 o -4 13 1 0.91 -11.08 21.01 o -3 13 1 34.32 42.88 23.51 o -2 13 1 172.34 238.80 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