#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011230.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_2011230_Fobs loop_ _publ_author_name 'Zeng, Xi-Rui' 'Xiong, Ren-Geng' 'Xu, Yan' 'Liu, Yong-Jiang' 'You, Xiao-Zeng' _publ_section_title ; Tetraaquabis[2-(4-pyridyl)ethanesulfonato-N]zinc(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 943 _journal_page_last 944 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.910 _cell_angle_gamma 90.000 _cell_length_a 9.0967 _cell_length_b 8.8122 _cell_length_c 12.5396 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file na1464Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.18 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3792.76 3414.60 159.35 o 2 0 0 2025.35 2170.11 31.70 o 3 0 0 543.34 586.14 20.97 o 4 0 0 1288.95 1212.92 24.29 o 5 0 0 2086.26 2110.80 50.29 o 6 0 0 823.09 853.03 37.41 o 7 0 0 2839.22 2896.41 71.78 o 9 0 0 61.18 52.41 6.46 o 10 0 0 27.84 27.07 6.71 o 1 1 0 614.47 648.56 12.98 o 2 1 0 339.88 354.15 42.41 o 3 1 0 1804.04 1795.76 49.94 o 4 1 0 188.26 183.58 4.85 o 5 1 0 312.15 312.12 10.92 o 6 1 0 525.51 514.00 17.96 o 7 1 0 3.05 1.65 3.29 o 9 1 0 356.85 366.26 12.75 o 10 1 0 11.91 6.68 4.52 o 0 2 0 26273.98 28287.74 117.63 o 1 2 0 1028.10 1014.57 15.06 o 2 2 0 1364.89 1389.13 30.35 o 3 2 0 454.39 417.66 20.32 o 4 2 0 2818.88 2673.42 37.21 o 5 2 0 4678.13 4862.23 78.59 o 6 2 0 474.16 467.85 23.27 o 7 2 0 1516.92 1510.76 54.36 o 9 2 0 129.26 143.12 8.45 o 10 2 0 46.78 53.28 7.08 o 1 3 0 6.71 0.19 1.52 o 2 3 0 1960.89 2034.17 40.62 o 3 3 0 340.35 348.15 17.30 o 4 3 0 372.22 394.76 14.61 o 5 3 0 666.93 631.12 30.65 o 6 3 0 5.78 3.48 4.47 o 7 3 0 259.09 261.54 11.56 o 9 3 0 515.30 565.86 29.23 o 10 3 0 2.93 2.98 6.33 o 0 4 0 203.46 152.09 6.84 o 1 4 0 4084.69 4104.66 41.85 o 2 4 0 1486.08 1385.83 38.37 o 3 4 0 2584.11 2409.87 54.71 o 4 4 0 1810.00 1736.32 35.99 o 5 4 0 1715.51 1533.03 50.45 o 6 4 0 137.11 158.79 7.45 o 9 4 0 283.00 254.18 18.02 o 1 5 0 865.16 941.78 23.19 o 2 5 0 387.55 480.84 24.64 o 3 5 0 299.16 289.40 14.92 o 4 5 0 0.08 2.11 2.90 o 5 5 0 1379.83 1357.27 51.34 o 6 5 0 447.45 400.68 21.89 o 9 5 0 61.82 66.82 7.95 o 0 6 0 824.52 733.75 33.79 o 1 6 0 1308.26 1268.25 30.86 o 2 6 0 1868.14 1859.65 55.12 o 3 6 0 234.47 232.83 10.19 o 4 6 0 90.27 91.31 4.30 o 5 6 0 222.11 206.07 12.55 o 6 6 0 1459.33 1328.00 57.17 o 1 7 0 61.83 83.30 4.60 o 2 7 0 348.60 333.15 15.54 o 3 7 0 0.68 -4.97 4.97 o 4 7 0 21.63 18.13 4.13 o 5 7 0 161.65 149.35 7.58 o 6 7 0 34.88 17.14 6.33 o 0 8 0 293.00 296.12 14.67 o 1 8 0 255.25 260.03 9.56 o 2 8 0 1617.32 1608.30 65.08 o 3 8 0 40.84 51.29 6.21 o 4 8 0 64.82 65.21 4.83 o 5 8 0 511.80 502.53 26.12 o 6 8 0 983.74 924.13 43.22 o 1 9 0 89.01 101.59 5.09 o 2 9 0 0.03 -1.49 5.96 o 3 9 0 124.89 116.53 8.20 o 4 9 0 7.48 9.81 4.57 o 5 9 0 3.42 1.24 6.83 o 0 10 0 82.65 88.06 7.70 o 1 10 0 165.63 199.04 7.81 o 2 10 0 842.30 790.08 44.57 o 3 10 0 222.97 211.12 11.80 o -10 1 1 782.38 876.64 71.15 o -9 1 1 675.98 659.17 25.17 o -7 1 1 885.18 879.57 28.90 o -6 1 1 3682.58 3559.65 51.13 o -5 1 1 1646.03 1492.91 30.01 o -4 1 1 47.45 42.61 1.65 o -3 1 1 1864.46 1941.90 26.43 o -2 1 1 12715.08 12438.33 963.99 o -1 1 1 5616.34 5537.96 97.79 o 0 1 1 660.62 590.04 9.01 o 1 1 1 4110.00 3965.29 120.31 o 2 1 1 6284.02 6155.33 467.50 o 3 1 1 2558.69 2457.02 89.47 o 4 1 1 68.62 51.01 1.74 o 5 1 1 813.14 854.25 23.80 o 6 1 1 2752.86 2863.17 58.08 o 7 1 1 1777.34 1858.95 54.36 o 9 1 1 9.64 6.48 4.16 o 10 1 1 402.66 435.97 46.81 o -10 2 1 0.77 -6.33 6.33 o -9 2 1 111.49 110.31 7.83 o -7 2 1 13.70 18.38 4.72 o -6 2 1 164.18 168.27 9.07 o -5 2 1 1209.77 1202.14 39.25 o -4 2 1 994.05 1087.59 23.86 o -3 2 1 2503.68 2516.69 44.21 o -2 2 1 3408.95 3417.66 45.07 o -1 2 1 618.71 585.97 28.28 o 0 2 1 13205.36 13045.94 427.28 o 1 2 1 6448.10 6248.37 296.98 o 2 2 1 600.54 606.20 21.24 o 3 2 1 364.68 397.27 18.56 o 4 2 1 1309.55 1387.30 28.16 o 5 2 1 563.10 551.05 27.28 o 6 2 1 78.35 85.71 5.71 o 7 2 1 656.16 674.63 31.38 o 9 2 1 28.13 28.94 6.46 o 10 2 1 77.52 68.69 7.83 o -10 3 1 905.37 1036.80 47.94 o -9 3 1 44.22 40.49 7.08 o -7 3 1 295.35 296.02 14.55 o -6 3 1 6095.81 5880.50 98.61 o -5 3 1 1897.65 1882.33 51.91 o -4 3 1 1646.94 1702.27 31.92 o -3 3 1 1488.49 1528.11 38.51 o -2 3 1 980.54 1188.30 31.29 o -1 3 1 15.23 10.99 1.53 o 0 3 1 1447.19 1483.74 21.91 o 1 3 1 5851.76 5843.78 44.28 o 2 3 1 8703.62 8477.73 86.21 o 3 3 1 1932.53 1828.83 43.15 o 4 3 1 611.22 574.75 18.77 o 5 3 1 9.96 14.53 3.85 o 6 3 1 1711.62 1701.20 55.18 o 7 3 1 2849.28 2961.01 77.36 o 9 3 1 459.21 444.74 24.62 o 10 3 1 131.64 152.18 9.19 o -9 4 1 85.20 93.41 7.70 o -6 4 1 774.01 788.49 34.26 o -5 4 1 445.81 460.17 23.77 o -4 4 1 59.70 62.61 3.07 o -3 4 1 259.29 255.33 13.43 o -2 4 1 2030.91 2112.07 46.80 o -1 4 1 342.87 287.16 24.71 o 0 4 1 1150.87 1237.77 23.48 o 1 4 1 367.56 342.87 11.97 o 2 4 1 78.90 52.55 4.22 o 3 4 1 2043.54 1909.29 49.38 o 4 4 1 590.20 531.86 19.82 o 5 4 1 106.43 86.35 5.84 o 6 4 1 569.67 592.87 26.76 o 9 4 1 137.18 121.62 8.94 o -9 5 1 5.32 9.07 6.33 o -6 5 1 1176.05 1168.66 49.40 o -5 5 1 1374.21 1402.21 49.09 o -4 5 1 2039.54 2071.77 41.22 o -3 5 1 1826.78 1795.41 48.75 o -2 5 1 54.96 98.88 6.33 o -1 5 1 2931.09 3011.32 40.70 o 0 5 1 2453.33 2594.22 75.37 o 1 5 1 5351.86 5508.15 100.40 o 2 5 1 4089.63 4292.30 74.74 o 3 5 1 37.93 59.49 4.84 o 4 5 1 745.33 729.07 24.93 o 5 5 1 150.16 145.26 8.70 o 6 5 1 188.53 174.10 7.70 o 9 5 1 489.08 481.05 26.37 o -6 6 1 8.11 19.37 5.71 o -5 6 1 159.97 156.81 7.95 o -4 6 1 429.61 421.10 15.04 o -3 6 1 4.69 9.56 4.22 o -2 6 1 66.69 73.78 5.09 o -1 6 1 558.50 571.60 21.08 o 0 6 1 15.03 13.56 2.68 o 1 6 1 538.89 506.63 19.52 o 2 6 1 2211.00 2121.24 61.47 o 3 6 1 293.78 284.74 14.17 o 4 6 1 434.99 420.85 15.39 o 5 6 1 30.41 32.41 5.71 o 6 6 1 290.75 285.04 13.55 o -6 7 1 87.76 72.17 7.08 o -5 7 1 605.87 586.27 32.11 o -4 7 1 828.19 791.87 25.72 o -3 7 1 285.34 277.98 14.30 o -2 7 1 11.27 18.13 5.09 o -1 7 1 697.99 739.51 33.44 o 0 7 1 881.61 1009.85 30.23 o 1 7 1 1256.77 1382.47 35.44 o 2 7 1 315.72 323.40 15.42 o 3 7 1 88.12 77.64 6.34 o 4 7 1 955.91 997.73 32.69 o 5 7 1 1715.72 1704.72 65.47 o 6 7 1 310.39 305.42 16.66 o -6 8 1 18.72 12.05 6.71 o -5 8 1 116.67 126.46 8.20 o -4 8 1 6.58 5.71 4.21 o -3 8 1 543.59 500.17 26.38 o -2 8 1 4.35 4.22 5.22 o -1 8 1 382.29 397.13 14.92 o 0 8 1 201.43 244.41 8.61 o 1 8 1 2.97 1.38 3.51 o 2 8 1 154.90 164.26 7.83 o 3 8 1 1.66 6.46 5.46 o 4 8 1 252.39 225.21 7.73 o 5 8 1 0.36 8.82 5.84 o 6 8 1 24.68 28.44 6.95 o -5 9 1 165.21 155.05 8.95 o -4 9 1 939.04 1048.82 33.20 o -3 9 1 201.71 245.66 9.94 o -2 9 1 12.35 11.18 6.08 o -1 9 1 133.42 147.57 12.67 o 0 9 1 1424.62 1461.79 44.76 o 1 9 1 857.61 937.08 33.04 o 2 9 1 36.27 43.09 6.58 o 3 9 1 42.66 42.47 6.83 o 4 9 1 239.59 256.50 8.70 o 5 9 1 354.18 370.08 20.88 o -3 10 1 0.97 1.24 6.58 o -2 10 1 19.09 34.15 7.08 o -1 10 1 5.71 4.84 4.57 o 0 10 1 35.01 40.14 4.87 o 1 10 1 11.64 13.01 4.48 o 2 10 1 3.67 1.49 6.58 o 3 10 1 214.58 221.30 10.69 o -10 0 2 153.87 141.38 8.57 o -9 0 2 395.04 427.39 21.14 o -6 0 2 1149.46 1079.31 40.84 o -5 0 2 190.45 188.09 8.20 o -4 0 2 15840.28 15944.21 88.28 o -3 0 2 10619.62 10267.18 59.83 o -2 0 2 565.52 500.59 16.01 o -1 0 2 244.89 283.88 10.54 o 0 0 2 5352.66 5625.06 201.58 o 1 0 2 40473.19 43217.16 599.50 o 2 0 2 564.68 576.80 19.75 o 3 0 2 2158.10 2636.69 45.53 o 4 0 2 210.68 197.48 7.39 o 5 0 2 456.50 390.30 19.67 o 6 0 2 1012.85 995.03 40.06 o 7 0 2 94.84 83.85 6.21 o 9 0 2 1052.20 1204.24 57.45 o 10 0 2 505.12 591.65 25.87 o -10 1 2 16.56 13.29 4.74 o -9 1 2 0.14 -3.95 3.95 o -6 1 2 322.86 340.38 15.30 o -5 1 2 229.06 242.96 8.72 o -4 1 2 847.88 913.52 17.23 o -3 1 2 410.39 462.66 9.53 o -2 1 2 751.14 852.42 14.92 o -1 1 2 793.00 804.38 18.68 o 0 1 2 308.69 300.68 9.82 o 1 1 2 171.04 170.37 4.29 o 2 1 2 2568.14 2661.84 28.89 o 3 1 2 1250.94 1208.38 55.52 o 4 1 2 170.92 208.28 4.96 o 5 1 2 389.95 375.16 13.64 o 6 1 2 127.49 123.31 5.14 o 7 1 2 16.87 20.98 3.47 o 9 1 2 0.04 0.54 11.18 o 10 1 2 85.60 75.74 5.79 o -10 2 2 325.28 300.69 16.28 o -9 2 2 603.50 635.24 32.10 o -8 2 2 337.05 355.60 17.66 o -6 2 2 874.35 807.39 37.16 o -5 2 2 779.56 842.41 32.42 o -4 2 2 5152.52 5216.38 72.08 o -3 2 2 807.06 621.04 23.87 o -2 2 2 209.24 210.28 10.08 o -1 2 2 1650.19 1566.86 89.52 o 0 2 2 719.82 677.08 13.43 o 1 2 2 15263.79 14219.19 934.52 o 2 2 2 2901.37 2590.98 45.10 o 3 2 2 929.59 952.13 30.38 o 4 2 2 1457.79 1395.94 29.50 o 5 2 2 2546.63 2385.71 59.15 o 6 2 2 2090.54 2122.75 60.30 o 7 2 2 234.39 246.73 13.18 o 9 2 2 651.14 620.25 36.46 o 10 2 2 143.70 155.42 9.57 o -10 3 2 201.32 200.92 10.31 o -9 3 2 293.61 322.18 13.42 o -8 3 2 1017.38 1076.87 50.10 o -6 3 2 301.86 269.46 14.55 o -5 3 2 263.64 246.82 11.56 o -4 3 2 2513.64 2716.49 54.68 o -3 3 2 79.90 109.71 4.72 o -2 3 2 1868.63 1914.98 38.79 o -1 3 2 32.97 22.56 3.66 o 0 3 2 789.13 863.15 51.95 o 1 3 2 653.56 643.32 15.41 o 2 3 2 177.73 124.22 5.47 o 3 3 2 77.21 80.26 4.22 o 4 3 2 850.12 909.58 25.06 o 5 3 2 720.94 702.85 34.77 o 6 3 2 730.81 675.94 35.01 o 7 3 2 110.24 97.40 7.33 o 9 3 2 5.92 11.67 5.96 o 10 3 2 90.59 90.05 8.45 o -9 4 2 182.93 197.19 11.68 o -8 4 2 402.19 365.47 21.64 o -6 4 2 403.82 406.87 19.40 o -5 4 2 2392.74 2444.69 61.02 o -4 4 2 1955.87 2006.16 50.93 o -3 4 2 1214.40 1193.05 37.39 o -2 4 2 2960.49 3319.20 56.28 o -1 4 2 909.33 863.66 22.30 o 0 4 2 849.98 816.06 19.94 o 1 4 2 2431.21 2272.58 122.83 o 2 4 2 5659.88 4910.16 78.36 o 3 4 2 304.64 240.45 11.32 o 4 4 2 351.86 294.58 11.00 o 5 4 2 340.69 350.47 15.55 o 6 4 2 663.65 614.98 34.12 o 9 4 2 394.75 369.89 18.28 o -9 5 2 589.05 529.34 28.99 o -8 5 2 174.29 183.39 8.95 o -6 5 2 854.64 821.81 40.62 o -5 5 2 354.25 395.73 16.54 o -4 5 2 135.19 159.17 8.08 o -3 5 2 8.81 13.91 3.97 o -2 5 2 212.97 235.46 10.07 o -1 5 2 14.98 8.24 4.10 o 0 5 2 212.65 217.72 8.69 o 1 5 2 0.69 -1.28 2.26 o 2 5 2 615.16 641.08 30.90 o 3 5 2 232.34 259.70 9.20 o 4 5 2 1094.79 1233.44 32.56 o 5 5 2 29.12 33.53 5.34 o 6 5 2 1068.71 1000.09 48.50 o 9 5 2 65.32 72.91 8.32 o -8 6 2 57.02 41.98 7.08 o -6 6 2 245.83 246.59 11.43 o -5 6 2 1592.74 1525.06 56.85 o -4 6 2 782.20 801.17 37.25 o -3 6 2 811.51 885.30 38.76 o -2 6 2 975.16 1010.36 39.54 o -1 6 2 1148.32 1135.24 29.97 o 0 6 2 164.65 150.19 4.39 o 1 6 2 151.08 124.69 4.51 o 2 6 2 1693.28 1658.16 54.56 o 3 6 2 3084.36 2713.26 74.74 o 4 6 2 220.48 194.64 5.62 o 5 6 2 27.89 30.92 5.71 o 6 6 2 218.50 236.00 11.56 o -8 7 2 4.71 14.40 6.21 o -6 7 2 406.61 387.84 18.78 o -5 7 2 127.68 125.60 7.45 o -4 7 2 113.37 112.18 7.08 o -3 7 2 262.31 267.01 13.30 o -2 7 2 64.13 65.46 5.71 o -1 7 2 16.77 24.11 3.29 o 0 7 2 594.04 640.24 21.79 o 1 7 2 120.28 125.42 5.10 o 2 7 2 117.73 124.11 7.08 o 3 7 2 183.10 190.87 9.44 o 4 7 2 8.45 15.03 3.78 o 5 7 2 0.14 -6.08 6.08 o 6 7 2 141.83 119.64 8.32 o -6 8 2 249.64 241.34 14.29 o -5 8 2 634.35 634.01 33.22 o -4 8 2 355.60 369.51 18.03 o -3 8 2 6.62 0.37 5.46 o -2 8 2 739.64 903.34 39.47 o -1 8 2 1098.48 1188.21 37.17 o 0 8 2 10.25 15.09 3.73 o 1 8 2 46.14 44.95 3.96 o 2 8 2 371.33 391.31 21.14 o 3 8 2 2208.16 2039.18 76.84 o 4 8 2 201.28 195.09 7.73 o 5 8 2 45.41 46.70 6.95 o 6 8 2 241.88 241.33 10.56 o -5 9 2 3.36 3.23 6.33 o -4 9 2 97.23 93.91 8.07 o -3 9 2 19.46 25.83 6.58 o -2 9 2 11.93 11.18 5.84 o -1 9 2 7.56 7.66 6.27 o 0 9 2 0.00 2.23 3.99 o 1 9 2 174.84 179.65 6.05 o 2 9 2 5.96 4.72 5.71 o 3 9 2 54.04 42.35 7.08 o 4 9 2 21.32 22.35 4.74 o 5 9 2 6.86 7.33 6.58 o -2 10 2 653.61 728.77 35.34 o -1 10 2 610.66 643.02 21.28 o 0 10 2 65.67 85.59 5.43 o 1 10 2 86.03 83.71 5.56 o 2 10 2 123.36 135.40 9.94 o -10 1 3 259.25 310.54 10.69 o -9 1 3 2150.83 2268.41 112.84 o -6 1 3 906.73 929.56 38.73 o -5 1 3 3407.28 3183.55 43.66 o -4 1 3 1874.19 1886.70 21.40 o -3 1 3 465.36 511.97 10.22 o -2 1 3 8662.35 8624.54 207.00 o -1 1 3 11285.15 10975.06 167.58 o 0 1 3 3714.35 3749.61 70.61 o 1 1 3 1990.53 1992.03 35.47 o 2 1 3 524.13 575.06 15.46 o 3 1 3 6471.28 6537.06 264.46 o 4 1 3 3984.41 3892.82 50.57 o 5 1 3 43.21 29.79 2.85 o 6 1 3 91.27 111.14 7.21 o 7 1 3 1754.63 1872.39 123.69 o 9 1 3 5.08 7.42 4.21 o 10 1 3 179.87 183.70 15.34 o -10 2 3 143.97 142.37 10.19 o -9 2 3 0.53 -1.12 5.59 o -8 2 3 32.37 38.00 5.59 o -6 2 3 224.71 244.14 13.55 o -5 2 3 3.62 2.61 3.48 o -4 2 3 2766.97 3033.83 55.57 o -3 2 3 742.49 756.82 26.09 o -2 2 3 3418.22 3305.25 46.88 o -1 2 3 0.87 -0.69 2.48 o 0 2 3 550.25 481.28 16.17 o 1 2 3 2.89 5.91 4.10 o 2 2 3 369.93 366.67 18.31 o 3 2 3 403.95 405.81 20.05 o 4 2 3 483.72 519.28 17.79 o 5 2 3 3.81 8.32 3.97 o 6 2 3 2.84 15.15 4.59 o 7 2 3 18.00 5.46 5.46 o 9 2 3 149.30 154.30 9.07 o 10 2 3 33.35 35.64 7.45 o -10 3 3 1020.91 1125.71 54.44 o -9 3 3 1301.67 1423.72 60.86 o -8 3 3 235.82 239.25 12.43 o -6 3 3 16.65 11.43 4.47 o -5 3 3 3514.82 3501.50 68.22 o -4 3 3 1431.83 1384.29 40.81 o -3 3 3 3177.89 3364.30 56.62 o -2 3 3 6.86 15.40 2.73 o -1 3 3 528.52 392.23 20.32 o 0 3 3 3051.04 2967.20 74.44 o 1 3 3 237.18 225.51 7.58 o 2 3 3 1984.34 1951.42 45.06 o 3 3 3 9790.30 9549.34 108.38 o 4 3 3 2112.64 2065.74 38.63 o 5 3 3 140.61 134.08 6.83 o 6 3 3 110.72 109.08 6.58 o 7 3 3 1530.32 1587.40 61.20 o 9 3 3 44.80 32.04 7.33 o -9 4 3 57.88 67.07 7.33 o -8 4 3 17.05 13.04 5.71 o -6 4 3 806.39 811.34 37.63 o -5 4 3 177.09 159.32 10.07 o -4 4 3 760.08 828.94 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