#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204911.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_2204911_Fobs loop_ _publ_author_name 'Zhao, Jing Gui' 'Gao, Shan' 'Huo, Li Hua' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[diaquazinc(II)]-\m-4-carboxylatophenoxyacetato] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m115 _journal_page_last m116 _journal_volume 61 _journal_year 2005 _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 102.720 _cell_angle_gamma 90.000 _cell_length_a 11.8534 _cell_length_b 5.0520 _cell_length_c 17.6409 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file kp6023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kp6023 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.37 _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 2 0 0 1952.74 1932.80 7.87 o 4 0 0 2428.09 2525.78 19.98 o 6 0 0 11706.06 12798.24 340.33 o 8 0 0 569.61 399.77 56.57 o 10 0 0 1421.25 1338.95 48.69 o 12 0 0 222.36 202.66 14.07 o 14 0 0 284.83 278.30 20.90 o 1 1 0 4863.57 5056.87 29.16 o 3 1 0 5898.73 6099.27 69.61 o 5 1 0 13505.96 13963.31 63.51 o 7 1 0 2047.63 2092.28 15.91 o 9 1 0 589.10 583.37 10.46 o 11 1 0 353.79 337.41 10.06 o 13 1 0 1.94 -1.53 11.87 o 0 2 0 1482.01 1360.16 11.07 o 2 2 0 175.65 222.58 7.00 o 4 2 0 49.39 52.23 8.59 o 6 2 0 125.41 146.81 8.85 o 8 2 0 17.69 88.21 6.79 o 10 2 0 356.88 363.75 23.78 o 12 2 0 16.15 28.35 12.11 o 14 2 0 6.63 25.73 25.66 o 1 3 0 4301.17 4194.22 36.82 o 3 3 0 1796.79 1815.69 19.31 o 5 3 0 413.59 324.95 9.98 o 7 3 0 3083.99 3091.42 36.38 o 9 3 0 36.01 120.67 10.31 o 11 3 0 69.94 69.98 32.81 o 13 3 0 43.45 90.03 33.35 o 0 4 0 4547.69 4593.48 20.97 o 2 4 0 4340.48 4403.57 52.08 o 4 4 0 2323.97 2129.80 13.44 o 6 4 0 367.38 409.20 17.11 o 8 4 0 504.20 524.24 17.85 o 10 4 0 427.63 381.49 50.10 o 1 5 0 521.02 508.00 13.84 o 3 5 0 1333.83 1416.35 40.64 o 5 5 0 1220.85 1194.77 18.44 o 7 5 0 592.20 585.77 31.27 o 9 5 0 259.02 270.44 56.20 o 0 6 0 215.78 248.50 58.78 o 2 6 0 19.36 66.20 17.21 o 4 6 0 131.64 139.36 15.33 o 6 6 0 51.47 105.87 45.46 o -13 1 1 250.31 238.86 12.81 o -11 1 1 628.82 675.43 14.80 o -9 1 1 900.48 868.41 10.96 o -7 1 1 272.24 267.76 6.68 o -5 1 1 233.36 488.59 8.08 o -3 1 1 2968.14 3061.54 15.78 o -1 1 1 1221.88 1104.86 16.45 o 1 1 1 1462.18 1340.44 5.81 o 3 1 1 6081.96 6324.57 47.91 o 5 1 1 982.36 895.12 7.46 o 7 1 1 769.86 756.11 9.95 o 9 1 1 949.78 982.93 26.69 o 11 1 1 1249.56 1189.29 16.82 o 13 1 1 333.42 279.14 27.22 o -14 2 1 153.80 207.58 23.82 o -12 2 1 252.44 216.98 11.89 o -10 2 1 611.78 583.47 8.24 o -8 2 1 1493.56 1471.53 17.08 o -6 2 1 2924.75 2947.46 49.11 o -4 2 1 9121.85 8331.39 54.68 o -2 2 1 1625.62 1554.16 29.77 o 0 2 1 141.84 230.76 7.31 o 2 2 1 4178.16 3672.04 24.96 o 4 2 1 7701.08 8046.72 75.69 o 6 2 1 4642.81 4464.39 47.38 o 8 2 1 4031.39 4015.77 23.74 o 10 2 1 1220.98 1300.39 15.06 o 12 2 1 443.12 428.31 15.47 o 14 2 1 98.37 81.21 40.30 o -13 3 1 277.82 270.53 34.75 o -11 3 1 244.94 248.69 23.09 o -9 3 1 2012.87 1917.03 33.54 o -7 3 1 1111.34 1038.88 20.68 o -5 3 1 16.36 30.95 13.27 o -3 3 1 6498.08 6128.25 57.56 o -1 3 1 2839.33 2575.49 14.73 o 1 3 1 10314.83 10370.92 64.95 o 3 3 1 2007.19 2037.67 15.53 o 5 3 1 623.10 536.75 13.08 o 7 3 1 3448.09 3416.98 25.03 o 9 3 1 78.04 110.23 17.23 o 11 3 1 550.41 485.95 40.81 o 13 3 1 426.08 470.39 33.63 o -12 4 1 0.82 96.09 56.94 o -10 4 1 1.31 -8.56 29.63 o -8 4 1 332.99 285.81 25.78 o -6 4 1 733.73 808.48 20.37 o -4 4 1 527.84 513.23 25.05 o -2 4 1 1054.87 1015.04 11.93 o 0 4 1 616.81 570.61 12.40 o 2 4 1 900.70 939.51 15.66 o 4 4 1 334.20 288.34 17.93 o 6 4 1 123.67 134.97 12.15 o 8 4 1 214.35 239.88 28.03 o 10 4 1 21.96 8.10 47.73 o -9 5 1 8.36 -18.42 54.57 o -7 5 1 1.36 22.70 16.09 o -5 5 1 62.22 63.62 12.45 o -3 5 1 11.77 15.34 14.39 o -1 5 1 4.02 42.98 17.23 o 1 5 1 150.91 181.28 14.58 o 3 5 1 114.19 141.49 20.57 o 5 5 1 102.55 95.28 13.19 o 7 5 1 6.61 14.90 13.56 o 9 5 1 143.09 83.62 57.10 o -6 6 1 573.93 524.07 40.10 o -4 6 1 110.24 115.77 15.52 o -2 6 1 725.35 698.16 19.78 o 0 6 1 726.82 699.37 17.95 o 2 6 1 6.75 4.90 18.91 o 4 6 1 733.98 742.51 29.19 o -14 0 2 73.98 34.61 17.85 o -12 0 2 548.88 569.53 16.98 o -10 0 2 4587.76 4510.16 220.77 o -8 0 2 3933.27 4148.61 88.75 o -6 0 2 4716.86 4851.46 25.55 o -4 0 2 3989.12 3765.01 43.15 o -2 0 2 63185.04 62002.55 227.13 o 2 0 2 8421.75 8451.01 37.50 o 4 0 2 21443.57 24087.25 21.91 o 6 0 2 137.02 86.34 9.08 o 8 0 2 69.61 67.68 10.10 o 10 0 2 588.73 552.59 11.90 o 12 0 2 709.42 682.97 22.42 o 14 0 2 155.41 142.93 33.68 o -15 1 2 103.20 122.09 22.87 o -13 1 2 56.57 75.56 14.11 o -11 1 2 308.19 318.76 10.57 o -9 1 2 630.90 680.10 8.76 o -7 1 2 3746.40 3622.52 29.55 o -5 1 2 17362.18 19968.61 160.48 o -3 1 2 5591.07 5127.67 28.15 o -1 1 2 5335.91 6212.88 64.15 o 1 1 2 10804.19 11349.94 56.62 o 3 1 2 33.12 68.94 5.81 o 5 1 2 5591.75 5339.75 43.73 o 7 1 2 1745.39 1894.21 17.01 o 9 1 2 1009.82 949.96 16.59 o 11 1 2 167.73 176.01 10.58 o 13 1 2 20.96 -14.42 14.42 o -14 2 2 19.04 -14.68 48.15 o -12 2 2 31.53 16.59 12.26 o -10 2 2 83.87 153.56 8.45 o -8 2 2 141.95 162.97 8.50 o -6 2 2 64.41 72.82 7.81 o -4 2 2 6.04 36.75 12.26 o -2 2 2 47.77 71.90 6.23 o 0 2 2 1070.29 1116.37 15.04 o 2 2 2 137.16 222.24 6.63 o 4 2 2 2104.64 1975.31 12.44 o 6 2 2 97.17 109.52 6.27 o 8 2 2 1.56 13.60 14.14 o 10 2 2 403.72 344.11 24.00 o 12 2 2 24.77 50.47 17.60 o -13 3 2 25.28 58.37 27.41 o -11 3 2 25.32 26.34 9.79 o -9 3 2 795.01 723.97 11.77 o -7 3 2 919.83 847.51 22.31 o -5 3 2 1673.59 1623.92 21.87 o -3 3 2 6181.08 6231.79 47.15 o -1 3 2 2066.28 1990.12 20.32 o 1 3 2 109.53 141.26 9.55 o 3 3 2 291.38 253.47 10.31 o 5 3 2 1490.99 1607.63 17.89 o 7 3 2 73.31 178.88 24.98 o 9 3 2 2.04 43.00 38.73 o 11 3 2 53.91 66.74 14.87 o 13 3 2 9.72 106.02 33.54 o -12 4 2 353.23 401.21 39.77 o -10 4 2 588.35 601.01 21.97 o -8 4 2 577.85 477.29 37.75 o -6 4 2 2120.17 2153.44 54.74 o -4 4 2 1170.97 1047.82 12.34 o -2 4 2 2307.66 2461.88 47.44 o 0 4 2 5505.30 5721.40 34.95 o 2 4 2 3565.16 3183.71 28.49 o 4 4 2 1446.83 1512.74 14.34 o 6 4 2 204.37 221.52 9.84 o 8 4 2 341.69 304.72 15.15 o 10 4 2 271.80 255.13 47.68 o -9 5 2 112.54 139.68 21.08 o -7 5 2 376.50 405.68 17.25 o -5 5 2 1427.41 1408.40 31.47 o -3 5 2 1728.46 1707.78 26.47 o -1 5 2 350.42 409.60 15.07 o 1 5 2 938.84 916.07 15.76 o 3 5 2 1270.19 1274.80 21.25 o 5 5 2 905.11 943.70 21.53 o 7 5 2 664.71 723.82 54.31 o 9 5 2 505.72 528.26 57.99 o -6 6 2 61.82 56.45 21.16 o -4 6 2 7.58 11.39 16.12 o -2 6 2 108.65 111.63 16.49 o 0 6 2 146.79 153.85 22.57 o 2 6 2 261.84 315.56 22.33 o 4 6 2 303.54 310.63 18.77 o -15 1 3 4.71 1.87 23.88 o -13 1 3 276.27 309.35 17.60 o -11 1 3 278.44 276.24 14.99 o -9 1 3 284.07 271.22 8.68 o -7 1 3 104.74 92.49 9.27 o -5 1 3 1113.76 1213.40 18.02 o -3 1 3 295.81 307.38 9.65 o -1 1 3 443.29 596.67 17.41 o 1 1 3 39716.34 43649.04 80.57 o 3 1 3 9355.91 9151.98 32.13 o 5 1 3 1033.08 1207.83 15.77 o 7 1 3 2813.59 2944.23 45.83 o 9 1 3 1162.70 1150.87 12.25 o 11 1 3 352.66 363.60 19.23 o 13 1 3 110.14 140.48 16.11 o -14 2 3 392.75 303.13 28.95 o -12 2 3 235.39 219.17 16.44 o -10 2 3 8.16 65.86 12.87 o -8 2 3 850.54 795.07 14.45 o -6 2 3 3141.60 3101.02 65.71 o -4 2 3 5481.11 5691.17 112.24 o -2 2 3 7534.16 7427.58 27.46 o 0 2 3 1906.29 1685.78 16.53 o 2 2 3 13222.46 13579.31 87.96 o 4 2 3 2885.27 2868.34 23.53 o 6 2 3 6348.32 6165.91 36.58 o 8 2 3 7638.34 7792.62 69.38 o 10 2 3 518.29 565.11 16.77 o 12 2 3 247.61 262.41 19.39 o -13 3 3 176.33 252.25 44.27 o -11 3 3 313.45 321.30 22.20 o -9 3 3 1708.36 1607.47 35.31 o -7 3 3 635.22 636.87 13.32 o -5 3 3 852.34 835.72 10.23 o -3 3 3 3283.97 2963.61 33.62 o -1 3 3 2383.76 2269.04 21.11 o 1 3 3 6056.81 5828.08 59.72 o 3 3 3 5293.90 5382.48 76.06 o 5 3 3 2453.98 2515.17 25.88 o 7 3 3 369.69 404.90 36.79 o 11 3 3 540.29 536.95 29.81 o -12 4 3 13.18 111.98 50.23 o -10 4 3 70.53 103.19 21.66 o -8 4 3 982.63 1054.87 35.85 o -6 4 3 4.95 26.17 7.18 o -4 4 3 769.00 809.45 17.14 o -2 4 3 1640.78 1666.19 16.03 o 0 4 3 10.68 61.63 13.51 o 2 4 3 215.56 147.15 17.64 o 4 4 3 29.57 15.68 13.89 o 6 4 3 459.12 438.81 13.28 o 8 4 3 36.38 10.42 44.00 o 10 4 3 66.87 170.24 48.63 o -9 5 3 1.61 34.59 25.22 o -7 5 3 13.53 43.17 23.87 o -5 5 3 4.22 18.06 11.19 o -3 5 3 82.55 119.45 15.31 o -1 5 3 605.67 551.96 15.34 o 1 5 3 273.11 345.87 17.16 o 3 5 3 187.92 161.78 16.46 o 5 5 3 440.86 431.41 23.20 o 9 5 3 182.79 134.88 58.15 o -6 6 3 291.31 285.76 26.88 o -4 6 3 609.46 568.68 37.35 o -2 6 3 711.23 717.29 17.39 o 0 6 3 203.64 189.74 17.89 o 2 6 3 275.14 310.96 19.34 o 4 6 3 575.41 484.19 24.60 o -14 0 4 50.17 25.43 50.28 o -12 0 4 1387.53 1200.90 154.22 o -10 0 4 2933.20 2873.00 65.56 o -8 0 4 4606.42 4691.70 96.19 o -6 0 4 9429.37 9615.34 133.63 o -4 0 4 127.54 107.50 8.29 o -2 0 4 7342.80 6770.33 41.76 o 0 0 4 9279.28 8956.62 145.56 o 2 0 4 7975.50 6204.25 826.17 o 4 0 4 7857.54 8169.92 42.07 o 6 0 4 297.69 301.75 18.73 o 8 0 4 308.79 323.11 11.74 o 10 0 4 1053.13 1043.39 14.74 o 12 0 4 446.96 435.22 24.71 o 14 0 4 554.53 450.16 41.36 o -15 1 4 77.94 81.62 35.18 o -13 1 4 230.11 214.53 18.10 o -11 1 4 609.76 627.55 19.46 o -9 1 4 332.61 363.19 12.37 o -7 1 4 4799.17 4924.06 74.54 o -5 1 4 3889.05 3806.65 47.82 o -3 1 4 6622.56 5823.21 114.66 o -1 1 4 33180.06 36543.23 79.92 o 1 1 4 5889.14 6712.57 39.10 o 3 1 4 444.85 406.52 11.83 o 5 1 4 6556.76 6889.76 56.67 o 7 1 4 259.12 208.64 15.99 o 9 1 4 1564.37 1441.17 24.89 o 11 1 4 120.63 176.96 9.94 o 13 1 4 215.87 215.45 17.53 o -14 2 4 19.96 18.96 18.15 o -12 2 4 55.45 87.24 13.55 o -10 2 4 18.56 83.29 18.18 o -8 2 4 15.00 27.56 13.73 o -6 2 4 1066.06 1088.90 13.30 o -4 2 4 319.11 490.81 12.71 o -2 2 4 111.96 155.22 8.89 o 0 2 4 221.44 250.75 8.37 o 2 2 4 4223.84 4384.70 27.19 o 4 2 4 679.54 712.79 12.35 o 6 2 4 243.64 235.40 14.58 o 8 2 4 1288.11 1259.54 40.79 o 10 2 4 85.36 76.71 16.87 o 12 2 4 57.93 56.55 16.30 o -13 3 4 23.13 47.76 22.91 o -11 3 4 115.55 132.17 16.42 o -9 3 4 688.90 675.12 24.06 o -7 3 4 343.29 300.05 15.34 o -5 3 4 1528.53 1535.31 15.53 o -3 3 4 2353.36 2241.49 31.69 o -1 3 4 151.18 170.79 10.58 o 1 3 4 74.28 106.53 9.84 o 3 3 4 40.02 30.87 10.42 o 5 3 4 13.85 37.84 11.92 o 7 3 4 267.10 285.67 21.80 o 9 3 4 74.26 78.52 27.16 o 11 3 4 159.87 134.31 36.50 o -12 4 4 161.92 185.16 39.43 o -10 4 4 735.85 656.56 15.14 o -8 4 4 1875.18 1880.73 33.82 o -6 4 4 774.27 718.86 14.66 o -4 4 4 763.27 804.14 11.94 o -2 4 4 2271.38 2172.69 15.58 o 0 4 4 1508.44 1391.20 17.35 o 2 4 4 2938.90 3073.47 53.66 o 4 4 4 841.29 792.06 17.82 o 6 4 4 750.80 743.05 37.55 o 8 4 4 287.48 290.81 46.99 o 10 4 4 85.64 121.93 56.10 o -9 5 4 36.44 58.41 20.01 o -7 5 4 502.52 431.81 24.29 o -5 5 4 2005.88 1983.42 32.00 o -3 5 4 492.82 586.41 23.08 o -1 5 4 1692.93 1597.43 17.54 o 1 5 4 1541.87 1521.82 27.25 o 3 5 4 445.77 491.13 18.20 o 5 5 4 933.02 855.93 51.74 o 7 5 4 714.97 680.56 56.20 o -6 6 4 97.68 144.04 23.68 o -4 6 4 63.53 50.12 31.39 o -2 6 4 136.60 100.99 16.70 o 0 6 4 411.86 436.96 25.44 o 2 6 4 559.18 570.78 30.71 o 4 6 4 217.95 224.77 17.71 o -15 1 5 21.93 39.20 24.37 o -13 1 5 21.42 31.15 23.22 o -11 1 5 55.89 49.72 16.03 o -9 1 5 980.87 1000.60 20.80 o -7 1 5 1641.89 1681.55 27.90 o -5 1 5 1749.26 1540.18 18.85 o -3 1 5 190.70 192.83 12.37 o -1 1 5 16627.14 17533.51 118.34 o 1 1 5 10033.61 10087.82 66.08 o 3 1 5 7585.14 8135.42 59.25 o 5 1 5 4267.50 4453.43 35.19 o 7 1 5 1021.20 1035.99 34.31 o 9 1 5 476.95 454.47 8.06 o 11 1 5 25.27 43.20 13.41 o 13 1 5 105.24 102.88 15.77 o -14 2 5 173.07 202.95 23.09 o -12 2 5 78.59 104.59 14.58 o -10 2 5 195.90 182.78 19.34 o -8 2 5 795.26 790.69 27.27 o -6 2 5 1282.78 997.92 24.28 o -4 2 5 15416.30 15866.06 78.97 o -2 2 5 11451.21 11798.89 49.94 o 0 2 5 10718.50 11155.74 52.17 o 2 2 5 6697.32 7233.61 43.11 o 4 2 5 2222.97 1827.16 14.06 o 6 2 5 8603.06 8730.15 73.34 o 8 2 5 967.96 1048.71 43.73 o 10 2 5 821.14 753.93 23.65 o 12 2 5 303.72 334.21 18.97 o -13 3 5 54.55 46.91 15.10 o -11 3 5 478.60 408.49 19.29 o -9 3 5 1310.64 1311.91 54.80 o -7 3 5 765.60 721.80 17.02 o -5 3 5 1947.58 1825.23 22.41 o -3 3 5 1369.83 1396.28 10.40 o -1 3 5 1715.70 1613.28 25.67 o 1 3 5 7430.28 7811.38 39.37 o 3 3 5 3820.37 3534.03 21.78 o 5 3 5 1388.70 1290.51 25.16 o 7 3 5 1004.32 1017.58 19.70 o 9 3 5 223.44 263.48 29.11 o 11 3 5 253.37 304.56 43.36 o -12 4 5 15.57 24.81 20.98 o -10 4 5 257.94 289.23 15.68 o -8 4 5 32.19 22.66 23.44 o -6 4 5 5.37 3.48 17.63 o -4 4 5 1112.75 1140.83 11.32 o -2 4 5 67.65 106.31 19.17 o 0 4 5 21.48 76.72 14.21 o 2 4 5 8.56 38.08 19.16 o 4 4 5 178.35 199.15 14.42 o 6 4 5 174.11 153.92 5.97 o 8 4 5 20.92 22.37 26.53 o 10 4 5 158.87 137.02 38.60 o -9 5 5 3.21 3.86 18.52 o -7 5 5 28.08 42.06 20.94 o -5 5 5 69.33 90.95 19.60 o -3 5 5 238.83 238.61 34.43 o -1 5 5 258.40 302.11 15.48 o 1 5 5 205.59 223.93 16.36 o 3 5 5 756.10 741.40 19.16 o 5 5 5 274.13 222.32 13.23 o 7 5 5 48.17 45.26 109.94 o -4 6 5 510.04 540.40 26.16 o -2 6 5 826.61 783.59 28.54 o 0 6 5 394.60 419.18 20.39 o 2 6 5 271.86 274.62 19.03 o 4 6 5 412.72 418.36 25.03 o -14 0 6 2.55 6.47 40.84 o -12 0 6 1112.28 1055.05 55.31 o -10 0 6 2389.72 2457.06 34.37 o -8 0 6 2587.39 2564.13 83.15 o -6 0 6 4290.83 4100.12 56.18 o -4 0 6 277.42 231.94 40.05 o -2 0 6 681.44 676.31 31.15 o 0 0 6 626.93 455.78 14.34 o 2 0 6 5555.88 5434.21 114.44 o 4 0 6 11417.94 11949.12 68.89 o 6 0 6 1458.71 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