#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211246.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_2211246_Fobs loop_ _publ_author_name 'Lu, Wen-Jie' 'Zhu, Yi-Min' 'Zhong, Kai-Long' _publ_section_title ; catena-Poly[[[triaquasulfatozinc(II)]-\m-4,4'-bipyridine] ethane-1,2-diol solvate] ; _journal_coeditor_code YM2020 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3036 _journal_page_last m3038 _journal_volume 62 _journal_year 2006 _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 98.776 _cell_angle_gamma 90.000 _cell_length_a 7.5357 _cell_length_b 11.7504 _cell_length_c 19.4596 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ym2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.60 _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 4 0 0 4306.14 4361.48 120.79 o 6 0 0 534.88 533.02 21.82 o 8 0 0 75.07 68.10 10.59 o 1 1 0 729.71 648.63 11.03 o 2 1 0 21002.04 21696.01 334.86 o 3 1 0 368.23 425.85 10.81 o 4 1 0 18548.11 18176.14 344.28 o 5 1 0 1990.19 2060.28 43.22 o 6 1 0 1612.12 1452.19 27.08 o 7 1 0 243.69 247.26 7.70 o 8 1 0 1335.63 1233.28 46.52 o 0 2 0 6599.90 6434.93 123.14 o 1 2 0 325.79 315.03 6.67 o 2 2 0 2822.27 2766.46 44.56 o 3 2 0 96.75 80.31 3.76 o 4 2 0 1384.98 1513.00 26.56 o 5 2 0 674.85 634.17 11.91 o 6 2 0 1005.49 900.78 16.19 o 7 2 0 170.59 195.37 7.27 o 8 2 0 747.79 649.64 21.33 o 1 3 0 57.42 87.61 4.08 o 2 3 0 2254.72 2458.99 40.38 o 3 3 0 1763.57 1825.21 26.73 o 4 3 0 6498.66 6559.58 92.48 o 5 3 0 1544.91 1586.88 35.84 o 6 3 0 1669.00 1726.41 46.08 o 7 3 0 966.17 980.08 21.81 o 8 3 0 80.51 114.62 9.94 o 0 4 0 321.06 336.02 14.41 o 1 4 0 1375.38 1464.91 27.81 o 2 4 0 7666.63 8008.75 182.44 o 3 4 0 2047.93 2043.90 29.94 o 4 4 0 4133.03 4374.81 68.81 o 5 4 0 5061.22 4993.99 81.54 o 6 4 0 92.17 93.98 7.56 o 7 4 0 1030.99 1031.91 22.94 o 8 4 0 251.89 265.36 13.59 o 1 5 0 638.85 667.27 14.97 o 2 5 0 183.76 195.35 7.21 o 3 5 0 4273.22 4163.28 68.27 o 4 5 0 1200.43 1150.72 22.62 o 5 5 0 137.62 148.97 7.36 o 6 5 0 1660.24 1693.84 32.22 o 7 5 0 350.45 378.20 12.80 o 8 5 0 115.05 134.18 11.31 o 0 6 0 11.13 68.22 8.23 o 1 6 0 21.75 23.87 2.37 o 2 6 0 82.11 147.95 6.84 o 3 6 0 1128.02 985.50 20.32 o 4 6 0 1175.73 1085.49 22.25 o 5 6 0 1362.82 1395.17 27.49 o 6 6 0 2.68 0.74 5.44 o 7 6 0 389.38 395.43 13.16 o 1 7 0 5429.29 4862.52 85.86 o 2 7 0 209.31 219.81 8.87 o 3 7 0 102.52 134.72 7.60 o 4 7 0 5.96 3.47 4.50 o 5 7 0 217.55 216.31 9.36 o 6 7 0 247.60 304.52 9.88 o 7 7 0 176.53 199.89 11.17 o 0 8 0 283.39 305.72 10.75 o 1 8 0 1551.41 1535.58 24.46 o 2 8 0 174.81 192.58 8.95 o 3 8 0 2733.81 2776.43 49.45 o 4 8 0 0.30 5.31 4.62 o 5 8 0 271.51 253.84 9.13 o 6 8 0 5.68 4.64 6.27 o 7 8 0 307.86 306.63 12.66 o 1 9 0 11182.90 10632.22 205.95 o 2 9 0 76.64 73.96 6.99 o 3 9 0 273.48 278.02 13.06 o 4 9 0 232.60 241.77 13.91 o 5 9 0 61.14 66.58 5.83 o 6 9 0 28.26 31.31 5.60 o 0 10 0 1100.12 940.72 37.58 o 1 10 0 543.11 493.64 13.75 o 2 10 0 81.75 74.89 6.75 o 3 10 0 4028.93 3894.02 59.28 o 4 10 0 13.14 13.94 4.58 o 5 10 0 1548.48 1580.13 29.08 o 6 10 0 3.70 5.47 5.32 o 1 11 0 2709.95 2435.97 56.26 o 2 11 0 128.16 122.29 11.26 o 3 11 0 514.89 509.33 13.62 o 4 11 0 66.13 65.81 6.42 o 5 11 0 15.22 9.65 5.00 o 0 12 0 35.07 31.17 10.59 o 1 12 0 14.36 18.81 6.97 o 2 12 0 280.01 295.72 15.17 o 3 12 0 517.18 552.94 14.79 o 4 12 0 1013.79 951.46 21.00 o 1 13 0 8.55 23.81 7.59 o 2 13 0 53.73 51.20 8.92 o 3 13 0 192.78 232.05 15.03 o -7 0 1 3594.71 3474.57 101.62 o -5 0 1 19931.14 19319.21 518.73 o -3 0 1 467.58 352.43 13.41 o -1 0 1 2.06 17.05 1.88 o 1 0 1 73.97 38.69 3.47 o 3 0 1 2496.42 2576.42 71.63 o 5 0 1 4342.89 4253.55 91.24 o 7 0 1 6296.96 6127.20 178.71 o -8 1 1 43.98 61.75 11.53 o -7 1 1 551.93 522.97 13.45 o -6 1 1 248.20 227.56 9.92 o -5 1 1 1099.03 1127.94 26.07 o -4 1 1 728.01 679.06 16.69 o -3 1 1 15681.72 15394.99 402.38 o -2 1 1 7516.42 7982.26 151.94 o 0 1 1 28.85 -1.75 1.16 o 1 1 1 4697.48 4668.45 57.30 o 2 1 1 34975.07 33725.52 969.77 o 3 1 1 3057.43 2971.84 58.30 o 4 1 1 3106.45 3510.54 57.22 o 5 1 1 687.60 718.65 13.06 o 6 1 1 90.00 99.85 4.98 o 7 1 1 391.67 386.75 14.31 o 8 1 1 74.32 80.21 12.06 o -8 2 1 22.06 11.85 5.61 o -7 2 1 2990.92 3119.77 53.98 o -6 2 1 3097.56 2758.39 47.42 o -5 2 1 7986.90 7824.43 164.20 o -4 2 1 785.61 868.80 16.78 o -3 2 1 3501.75 3495.16 56.31 o -2 2 1 560.77 649.69 12.47 o -1 2 1 108.70 110.91 2.76 o 0 2 1 7653.70 7702.42 104.61 o 1 2 1 595.42 594.00 9.46 o 2 2 1 85.02 63.42 6.82 o 3 2 1 223.17 189.26 4.62 o 4 2 1 848.73 867.80 14.30 o 5 2 1 2614.27 2597.41 48.80 o 6 2 1 194.60 190.89 5.93 o 7 2 1 1596.27 1599.37 39.18 o 8 2 1 13.53 8.95 5.90 o -8 3 1 556.18 483.71 19.29 o -7 3 1 142.76 139.27 7.79 o -6 3 1 202.24 200.39 6.62 o -5 3 1 74.37 62.32 4.82 o -4 3 1 342.55 418.64 10.30 o -3 3 1 8975.27 9081.89 142.41 o -2 3 1 10478.96 10892.79 169.69 o -1 3 1 5694.67 5498.38 85.26 o 0 3 1 1632.14 1730.55 29.67 o 1 3 1 2550.09 2213.28 59.43 o 2 3 1 7676.61 7001.81 95.84 o 3 3 1 10350.86 10571.46 143.85 o 4 3 1 4478.11 4547.49 63.74 o 5 3 1 392.36 400.11 9.30 o 6 3 1 115.99 114.42 5.66 o 7 3 1 65.31 74.97 9.05 o 8 3 1 25.54 12.48 5.90 o -8 4 1 3.08 -1.54 5.47 o -7 4 1 281.10 305.58 12.04 o -6 4 1 12.40 12.73 4.12 o -5 4 1 19.18 25.73 4.29 o -4 4 1 87.38 95.78 7.26 o -3 4 1 2027.76 1933.63 33.42 o -2 4 1 1316.45 1360.99 24.21 o -1 4 1 3743.51 3649.87 51.14 o 0 4 1 1834.28 1671.57 24.79 o 1 4 1 3891.49 3837.99 62.03 o 2 4 1 4829.73 4524.79 72.85 o 3 4 1 1613.95 1504.97 22.71 o 4 4 1 225.16 245.94 7.76 o 5 4 1 515.48 525.45 12.80 o 6 4 1 610.01 649.65 13.69 o 7 4 1 276.47 293.26 13.31 o 8 4 1 13.81 -1.10 5.63 o -8 5 1 110.94 129.70 8.77 o -7 5 1 101.32 115.64 13.33 o -6 5 1 65.73 80.95 6.18 o -5 5 1 113.09 120.65 10.32 o -4 5 1 75.76 90.38 5.81 o -3 5 1 83.60 101.75 7.31 o -2 5 1 85.30 48.60 4.25 o -1 5 1 34.01 16.92 2.57 o 0 5 1 5355.18 5606.07 82.39 o 1 5 1 1560.21 1444.11 22.43 o 2 5 1 6089.48 6305.83 115.66 o 3 5 1 513.00 496.92 11.88 o 4 5 1 2298.31 2246.66 39.33 o 5 5 1 171.42 154.47 6.56 o 6 5 1 982.06 956.42 18.28 o 7 5 1 8.97 5.33 4.40 o 8 5 1 58.17 54.49 8.18 o -8 6 1 21.97 36.08 6.15 o -7 6 1 61.21 65.47 6.38 o -6 6 1 38.66 50.53 5.72 o -5 6 1 336.35 358.63 11.46 o -4 6 1 207.38 232.43 9.08 o -3 6 1 226.79 197.27 7.95 o -2 6 1 5492.27 5417.36 87.96 o -1 6 1 7595.27 7456.92 103.14 o 0 6 1 1372.15 1219.75 31.60 o 1 6 1 229.53 269.79 7.15 o 2 6 1 4062.68 3989.46 98.44 o 3 6 1 2888.47 2838.44 48.77 o 4 6 1 524.58 512.64 13.23 o 5 6 1 31.49 32.85 4.43 o 6 6 1 39.30 47.56 4.87 o 7 6 1 4.07 3.60 4.76 o -7 7 1 116.96 108.66 8.22 o -6 7 1 3862.43 3835.92 66.63 o -5 7 1 224.26 230.79 9.52 o -4 7 1 2403.43 2361.94 42.65 o -3 7 1 632.31 707.62 16.84 o -2 7 1 901.28 905.32 19.40 o -1 7 1 6.54 2.11 2.50 o 0 7 1 1481.97 1652.98 32.90 o 1 7 1 1100.42 915.10 14.22 o 2 7 1 82.84 57.70 4.65 o 3 7 1 50.04 60.40 5.73 o 4 7 1 60.44 69.38 5.33 o 5 7 1 126.21 125.32 6.70 o 6 7 1 2536.04 2612.38 41.74 o 7 7 1 4.06 -4.31 5.48 o -7 8 1 36.37 43.58 6.80 o -6 8 1 266.86 238.57 11.73 o -5 8 1 4.10 2.34 4.36 o -4 8 1 957.33 962.17 21.87 o -3 8 1 13.63 2.25 5.02 o -2 8 1 2221.06 2177.57 40.00 o -1 8 1 50.14 74.62 4.81 o 0 8 1 937.71 917.87 19.22 o 1 8 1 123.13 86.45 3.97 o 2 8 1 1593.67 1613.26 26.89 o 3 8 1 178.95 196.52 7.92 o 4 8 1 1052.09 1056.90 20.20 o 5 8 1 141.68 158.45 7.56 o 6 8 1 54.64 54.40 6.53 o 7 8 1 28.63 32.71 6.14 o -6 9 1 3073.85 3217.99 51.38 o -5 9 1 140.84 140.21 9.05 o -4 9 1 1727.14 1680.87 33.81 o -3 9 1 69.19 71.48 9.52 o -2 9 1 54.85 54.87 6.57 o -1 9 1 231.78 230.63 12.79 o 0 9 1 231.34 257.40 7.36 o 1 9 1 36.08 51.18 7.04 o 2 9 1 198.76 196.04 7.83 o 3 9 1 15.42 25.06 4.50 o 4 9 1 643.95 715.76 15.91 o 5 9 1 104.93 114.86 7.38 o 6 9 1 1857.48 1957.65 40.40 o -6 10 1 46.80 60.03 6.63 o -5 10 1 51.64 65.25 6.43 o -4 10 1 1040.90 1000.90 23.78 o -3 10 1 297.80 275.40 18.91 o -2 10 1 2472.62 2389.65 40.47 o -1 10 1 1711.08 1656.64 32.37 o 0 10 1 861.70 807.83 26.76 o 1 10 1 233.61 254.22 9.73 o 2 10 1 742.34 770.29 16.42 o 3 10 1 378.03 389.49 11.31 o 4 10 1 930.97 972.08 20.15 o 5 10 1 1.27 -5.33 4.34 o 6 10 1 1.27 -3.30 5.32 o -5 11 1 35.52 33.83 5.47 o -4 11 1 1033.24 1068.74 22.07 o -3 11 1 7.09 -0.47 4.03 o -2 11 1 50.68 44.44 5.92 o -1 11 1 419.23 420.18 17.88 o 0 11 1 214.29 192.77 12.52 o 1 11 1 1006.61 990.89 28.52 o 2 11 1 602.15 561.85 13.95 o 3 11 1 91.65 130.69 7.77 o 4 11 1 1282.41 1242.47 25.32 o 5 11 1 129.80 148.06 8.56 o -4 12 1 153.02 147.01 8.47 o -3 12 1 226.15 232.84 10.19 o -2 12 1 819.39 816.43 77.95 o -1 12 1 169.01 177.66 16.29 o 0 12 1 877.21 854.27 26.69 o 1 12 1 170.91 183.42 12.61 o 2 12 1 323.08 300.34 23.38 o 3 12 1 1314.02 1321.23 25.78 o 4 12 1 248.56 248.30 10.58 o -3 13 1 1.27 -7.61 7.14 o -2 13 1 880.93 858.32 27.74 o -1 13 1 860.56 861.17 27.92 o 0 13 1 85.06 101.73 10.34 o 1 13 1 1046.10 1015.30 30.81 o 2 13 1 462.98 512.17 20.75 o 3 13 1 100.74 101.11 9.34 o -8 0 2 1027.95 915.08 35.46 o -6 0 2 0.80 6.82 6.23 o -4 0 2 7098.85 7442.05 203.12 o -2 0 2 4477.60 4469.69 121.91 o 0 0 2 21085.13 18213.99 1970.16 o 2 0 2 23408.43 23872.21 460.92 o 4 0 2 275.92 259.30 8.58 o 6 0 2 42.78 63.81 5.96 o 8 0 2 383.69 418.29 22.29 o -8 1 2 1323.20 1400.41 48.81 o -7 1 2 62.32 67.20 5.85 o -6 1 2 1829.44 1760.32 42.19 o -5 1 2 234.63 219.15 9.12 o -4 1 2 4708.86 4988.89 97.74 o -3 1 2 1852.26 1800.40 37.03 o -2 1 2 4531.30 4515.94 87.16 o -1 1 2 1746.42 1690.68 21.38 o 0 1 2 5611.32 5755.14 80.21 o 1 1 2 5858.40 5531.44 81.02 o 2 1 2 693.54 665.00 10.88 o 3 1 2 1261.77 1567.97 23.04 o 4 1 2 11299.21 11807.56 161.57 o 5 1 2 116.33 112.00 4.68 o 6 1 2 1211.77 1235.02 20.61 o 7 1 2 18.31 11.50 7.06 o 8 1 2 345.19 364.60 21.76 o -8 2 2 92.49 130.87 14.53 o -7 2 2 3.16 10.95 3.93 o -6 2 2 4.85 2.27 3.44 o -5 2 2 1061.63 1036.42 27.53 o -4 2 2 1657.71 1685.28 36.43 o -3 2 2 197.12 247.98 6.63 o -2 2 2 650.80 673.59 12.54 o -1 2 2 21151.16 19747.97 268.08 o 0 2 2 38258.75 30163.24 796.58 o 1 2 2 16714.92 16441.11 346.85 o 2 2 2 5499.20 6027.53 82.33 o 3 2 2 3475.97 4180.88 57.98 o 4 2 2 518.44 560.46 9.28 o 5 2 2 150.70 145.85 6.34 o 6 2 2 564.56 585.99 10.72 o 7 2 2 482.68 461.76 17.70 o 8 2 2 337.38 358.78 15.42 o -8 3 2 287.46 293.80 13.24 o -7 3 2 720.19 797.66 23.45 o -6 3 2 385.97 396.04 11.14 o -5 3 2 676.66 665.43 14.73 o -4 3 2 5742.96 5575.60 89.38 o -3 3 2 7916.91 7811.35 122.98 o -2 3 2 4485.82 4774.39 65.96 o -1 3 2 9457.98 9864.21 133.97 o 0 3 2 250.23 197.39 4.79 o 1 3 2 535.61 586.08 8.70 o 2 3 2 50.34 42.50 3.44 o 3 3 2 480.82 591.29 9.30 o 4 3 2 5300.44 5360.17 77.95 o 5 3 2 2447.83 2528.45 35.97 o 6 3 2 1783.44 1771.53 33.32 o 7 3 2 170.89 149.92 10.46 o 8 3 2 201.33 198.35 12.02 o -8 4 2 835.33 876.03 34.61 o -7 4 2 115.05 114.02 10.11 o -6 4 2 1650.80 1666.81 31.37 o -5 4 2 4174.41 4189.14 69.34 o -4 4 2 698.41 607.25 13.64 o -3 4 2 6916.21 7097.16 112.58 o -2 4 2 4189.77 4101.39 57.39 o -1 4 2 2804.10 2662.02 43.84 o 0 4 2 1640.11 1661.32 24.72 o 1 4 2 101.13 154.21 5.56 o 2 4 2 4177.76 4273.57 60.10 o 3 4 2 251.73 234.23 5.14 o 4 4 2 950.04 942.56 14.33 o 5 4 2 1212.68 1275.08 21.52 o 6 4 2 11.96 17.41 4.23 o 7 4 2 256.18 301.39 13.57 o 8 4 2 363.05 337.63 15.66 o -8 5 2 1.99 -0.97 5.85 o -7 5 2 340.37 359.59 11.83 o -6 5 2 1679.80 1644.57 31.56 o -5 5 2 177.60 180.91 8.17 o -4 5 2 4561.00 4590.16 75.43 o -3 5 2 5959.43 5997.98 96.43 o -2 5 2 8247.28 8745.53 175.39 o -1 5 2 8562.24 8402.84 115.36 o 0 5 2 1.68 13.56 2.33 o 1 5 2 4706.08 4444.27 62.67 o 2 5 2 684.30 673.01 12.43 o 3 5 2 503.00 479.93 12.29 o 4 5 2 111.41 111.01 5.36 o 5 5 2 47.53 46.89 4.78 o 6 5 2 1540.48 1481.64 29.74 o 7 5 2 204.49 211.05 12.31 o 8 5 2 328.74 328.56 22.67 o -8 6 2 540.51 570.15 20.41 o -7 6 2 748.71 742.91 30.37 o -6 6 2 512.19 535.30 14.67 o -5 6 2 524.41 515.89 13.89 o -4 6 2 989.63 1007.89 22.21 o -3 6 2 2209.63 2135.79 38.04 o -2 6 2 7860.06 7957.80 155.56 o -1 6 2 76.94 55.42 7.71 o 0 6 2 1638.98 1737.61 26.78 o 1 6 2 1016.56 1041.94 17.65 o 2 6 2 1525.73 1701.18 26.89 o 3 6 2 1618.26 1652.98 32.81 o 4 6 2 1438.47 1470.10 25.51 o 5 6 2 1809.16 1795.37 29.52 o 6 6 2 970.04 961.98 22.04 o 7 6 2 638.46 700.60 23.63 o -7 7 2 146.24 170.03 9.45 o -6 7 2 490.55 486.86 17.01 o -5 7 2 68.19 78.24 6.71 o -4 7 2 2062.98 2110.79 38.89 o -3 7 2 36.01 28.77 4.94 o -2 7 2 14.20 5.70 4.04 o -1 7 2 1792.78 1626.16 29.44 o 0 7 2 1188.85 1193.98 41.10 o 1 7 2 10175.65 9522.87 131.88 o 2 7 2 710.44 725.00 14.36 o 3 7 2 1143.52 1142.68 24.90 o 4 7 2 130.36 123.61 6.43 o 5 7 2 342.35 335.64 9.89 o 6 7 2 497.27 454.63 14.32 o 7 7 2 36.19 25.77 7.59 o -7 8 2 1178.35 1204.44 27.26 o -6 8 2 50.68 52.00 6.63 o -5 8 2 850.27 831.35 20.18 o -4 8 2 14.10 12.02 5.06 o -3 8 2 2452.68 2328.54 42.62 o -2 8 2 269.54 265.80 10.49 o -1 8 2 2970.88 3045.82 52.13 o 0 8 2 542.14 588.20 14.09 o 1 8 2 9.92 0.35 3.45 o 2 8 2 714.15 757.67 19.76 o 3 8 2 2755.10 2695.72 41.89 o 4 8 2 10.06 18.51 5.55 o 5 8 2 1823.61 1893.19 36.93 o 6 8 2 51.67 50.88 6.60 o 7 8 2 293.45 322.74 16.36 o -6 9 2 58.16 53.72 9.65 o -5 9 2 6.00 22.63 5.57 o -4 9 2 0.90 -1.08 4.80 o -3 9 2 82.52 96.80 7.38 o -2 9 2 318.34 316.22 11.62 o -1 9 2 3383.02 3442.91 73.27 o 0 9 2 34.73 37.98 4.84 o 1 9 2 11601.30 10700.65 148.88 o 2 9 2 4.66 1.68 4.50 o 3 9 2 1873.39 1809.96 30.51 o 4 9 2 162.40 178.40 8.00 o 5 9 2 27.02 27.90 5.01 o 6 9 2 0.64 -7.05 4.70 o -6 10 2 106.66 99.09 7.52 o -5 10 2 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