#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220356.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_2220356_Fobs loop_ _publ_author_name 'Kennedy, Paul' 'Francis, Neferterneken' 'Rovnyak, David' 'Kastner, Margaret E.' _publ_section_title ; Redetermination of cis-diaquadiglycolatozinc(II) ; _journal_coeditor_code SU2079 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1635 _journal_volume 64 _journal_year 2008 _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 91.198 _cell_angle_gamma 90.000 _cell_length_a 11.3910 _cell_length_b 5.8570 _cell_length_c 12.5110 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7452 _[local]_cod_data_source_file su2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Diaquadiglycolatozinc(II) in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 170.95 _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 2 0 0 8278.23 7686.48 50.46 o 3 0 0 16396.99 15465.82 87.37 o 4 0 0 5634.69 5301.31 62.24 o 5 0 0 59.35 111.12 7.17 o 6 0 0 3908.36 3792.73 63.41 o 7 0 0 1934.73 1960.81 51.34 o 8 0 0 1767.28 1906.53 57.33 o 9 0 0 785.36 806.12 24.25 o 10 0 0 384.60 388.53 17.77 o 11 0 0 810.22 853.33 29.06 o 12 0 0 1682.92 1750.94 48.30 o 13 0 0 77.65 62.73 15.31 o 14 0 0 14.87 48.39 16.30 o 15 0 0 245.60 248.45 21.89 o 1 1 0 9580.18 8801.42 39.85 o 2 1 0 545.05 589.96 13.06 o 3 1 0 6700.84 6759.91 88.94 o 4 1 0 38.40 46.73 4.02 o 5 1 0 8330.76 8136.16 107.39 o 6 1 0 1173.68 1193.67 27.68 o 7 1 0 2333.78 2323.72 40.15 o 8 1 0 1541.55 1693.91 41.03 o 9 1 0 319.61 337.49 11.09 o 10 1 0 331.21 316.38 11.58 o 11 1 0 467.27 493.56 14.23 o 12 1 0 204.57 220.87 12.17 o 13 1 0 219.77 223.32 13.25 o 14 1 0 204.03 203.79 14.23 o 15 1 0 8.49 18.16 12.07 o 0 2 0 6.79 5.79 4.12 o 1 2 0 1988.54 1966.60 24.54 o 2 2 0 345.62 310.59 8.54 o 3 2 0 1657.25 1745.05 39.07 o 4 2 0 878.41 936.28 34.06 o 5 2 0 39.29 44.17 7.46 o 6 2 0 51.32 78.73 9.52 o 7 2 0 615.40 641.30 19.44 o 8 2 0 166.45 154.71 13.35 o 9 2 0 45.33 49.97 11.68 o 10 2 0 5.77 12.27 11.29 o 12 2 0 0.11 15.12 12.76 o 13 2 0 46.09 17.37 15.02 o 14 2 0 3.32 11.19 15.51 o 1 3 0 6789.23 6489.28 52.62 o 2 3 0 846.47 950.91 32.30 o 3 3 0 2501.07 2514.26 51.44 o 4 3 0 994.89 1124.56 39.56 o 5 3 0 1047.50 1002.05 28.37 o 6 3 0 62.64 75.68 11.19 o 7 3 0 20.90 13.84 10.41 o 8 3 0 30.63 16.49 11.29 o 9 3 0 305.80 283.99 17.47 o 10 3 0 209.74 192.69 16.88 o 11 3 0 236.74 246.59 18.75 o 12 3 0 19.20 5.60 14.04 o 13 3 0 55.83 63.02 17.47 o 14 3 0 5.87 0.00 16.59 o 0 4 0 3990.97 3956.67 71.36 o 1 4 0 3.75 6.09 4.91 o 2 4 0 4458.81 4461.13 76.47 o 3 4 0 344.40 356.63 13.64 o 4 4 0 5667.89 5791.04 91.98 o 5 4 0 219.62 194.66 13.15 o 6 4 0 1121.32 1148.22 35.04 o 7 4 0 1165.14 1137.71 35.73 o 8 4 0 894.70 914.78 27.49 o 9 4 0 192.40 192.40 17.18 o 10 4 0 221.05 230.68 18.95 o 11 4 0 101.65 125.16 17.57 o 12 4 0 160.16 164.62 20.03 o 13 4 0 103.37 96.00 19.53 o 1 5 0 2749.80 2629.60 48.10 o 2 5 0 1998.92 2064.57 61.45 o 3 5 0 2042.84 2005.08 70.68 o 4 5 0 163.98 177.97 13.35 o 5 5 0 815.95 796.10 25.72 o 6 5 0 248.75 224.79 16.10 o 7 5 0 1299.34 1197.69 39.76 o 8 5 0 357.53 344.75 20.81 o 9 5 0 606.59 563.75 26.41 o 10 5 0 124.94 98.56 17.96 o 11 5 0 36.62 63.90 17.87 o 0 6 0 155.43 178.95 14.33 o 1 6 0 47.35 56.54 8.05 o 2 6 0 500.26 494.55 19.44 o 3 6 0 47.15 33.57 12.07 o 4 6 0 302.57 306.76 17.87 o 5 6 0 391.54 343.08 19.34 o 6 6 0 274.72 242.46 18.85 o 7 6 0 152.70 170.02 18.36 o 8 6 0 19.70 20.71 14.23 o 9 6 0 20.38 25.62 16.30 o 1 7 0 4.65 9.13 8.74 o 2 7 0 58.51 75.19 14.33 o 3 7 0 141.96 117.01 15.51 o 4 7 0 2.69 12.76 13.06 o 5 7 0 1.24 0.00 15.31 o 6 7 0 1.93 0.00 15.31 o -15 1 1 2.92 16.30 11.19 o -14 1 1 30.92 19.53 10.80 o -13 1 1 0.00 7.85 9.23 o -12 1 1 298.14 331.60 13.94 o -11 1 1 0.13 7.66 7.26 o -10 1 1 164.13 185.23 9.91 o -9 1 1 288.86 293.31 10.50 o -8 1 1 16.47 62.24 8.25 o -7 1 1 1453.42 1562.76 35.24 o -6 1 1 3224.04 3243.12 43.19 o -5 1 1 468.71 493.86 9.13 o -4 1 1 1607.11 1598.88 25.92 o -3 1 1 1683.44 1692.73 24.15 o -2 1 1 670.08 721.50 14.33 o -1 1 1 76.10 55.66 1.87 o 0 1 1 3971.15 3799.21 17.87 o 1 1 1 10649.31 9806.51 31.02 o 2 1 1 2892.20 2963.35 28.07 o 3 1 1 16786.42 15277.74 75.98 o 4 1 1 2818.27 3075.36 36.03 o 5 1 1 8521.62 8925.10 66.26 o 6 1 1 142.80 142.34 6.58 o 7 1 1 1623.70 1665.14 36.42 o 8 1 1 397.85 425.24 11.19 o 9 1 1 1138.28 1144.78 23.95 o 10 1 1 32.00 39.85 7.95 o 11 1 1 424.83 470.40 14.14 o 12 1 1 84.73 89.62 10.01 o 13 1 1 280.84 313.24 14.23 o 14 1 1 4.03 10.11 10.31 o 15 1 1 44.60 83.83 17.57 o -14 2 1 8.50 0.00 18.16 o -13 2 1 230.54 233.24 20.03 o -12 2 1 14.45 15.41 13.45 o -11 2 1 1098.52 1138.40 39.56 o -10 2 1 5.87 26.80 11.09 o -9 2 1 465.83 462.64 18.65 o -8 2 1 2471.06 2381.44 68.13 o -7 2 1 2233.66 2280.92 63.22 o -6 2 1 250.15 226.66 11.88 o -5 2 1 1714.85 1739.55 54.09 o -4 2 1 3814.07 3688.68 65.18 o -3 2 1 9181.37 8734.86 85.60 o -2 2 1 3614.75 3186.18 46.73 o -1 2 1 172.36 181.99 4.71 o 0 2 1 8886.43 8412.49 49.77 o 1 2 1 2616.13 2620.08 28.76 o 2 2 1 5989.05 5471.23 61.55 o 3 2 1 1167.43 1178.16 33.28 o 4 2 1 16496.06 15114.88 120.45 o 5 2 1 734.17 780.89 21.60 o 6 2 1 8971.74 9063.81 111.22 o 7 2 1 0.17 1.18 8.93 o 8 2 1 4845.37 4655.59 93.84 o 9 2 1 0.21 1.37 10.21 o 10 2 1 1024.78 1042.00 33.08 o 11 2 1 388.43 442.62 20.71 o 12 2 1 706.72 727.68 28.57 o 13 2 1 22.08 24.34 14.53 o 14 2 1 149.19 176.79 20.61 o -14 3 1 415.55 425.54 27.09 o -13 3 1 5.70 26.11 16.88 o -12 3 1 406.63 379.89 22.87 o -11 3 1 91.13 89.82 15.51 o -10 3 1 826.19 881.31 27.58 o -9 3 1 263.16 239.03 16.59 o -8 3 1 803.32 813.09 23.26 o -7 3 1 2.62 0.00 10.11 o -6 3 1 566.17 558.45 18.36 o -5 3 1 41.16 38.09 8.83 o -4 3 1 3835.24 3665.32 67.93 o -3 3 1 3031.76 2968.06 55.27 o -2 3 1 4812.23 4758.37 68.71 o -1 3 1 4770.55 4391.63 45.45 o 0 3 1 1702.90 1675.45 28.07 o 1 3 1 4876.56 4833.56 46.73 o 2 3 1 1877.58 1812.29 43.39 o 3 3 1 8391.35 8395.51 92.67 o 4 3 1 442.86 470.89 14.14 o 5 3 1 2991.87 2876.18 65.67 o 6 3 1 177.68 193.77 12.86 o 7 3 1 1619.66 1648.06 59.59 o 8 3 1 130.49 110.04 12.96 o 9 3 1 1766.17 1771.75 68.03 o 10 3 1 43.46 28.07 12.47 o 11 3 1 404.10 418.37 22.18 o 12 3 1 73.09 56.64 15.12 o 13 3 1 174.59 191.12 20.42 o 14 3 1 8.67 43.98 17.47 o -13 4 1 27.65 38.28 18.36 o -12 4 1 20.88 13.25 15.71 o -11 4 1 457.05 445.17 24.84 o -10 4 1 18.97 42.31 15.12 o -9 4 1 851.88 797.09 26.60 o -8 4 1 7.61 9.23 11.58 o -7 4 1 236.25 245.02 15.80 o -6 4 1 4.66 22.87 10.50 o -5 4 1 273.08 280.26 14.23 o -4 4 1 975.16 977.12 25.52 o -3 4 1 11.63 5.20 7.95 o -2 4 1 231.75 226.07 11.78 o -1 4 1 8.11 12.56 5.20 o 0 4 1 2.86 3.93 5.01 o 1 4 1 2310.03 2324.70 39.36 o 2 4 1 435.77 444.48 14.23 o 3 4 1 324.91 366.15 13.94 o 4 4 1 440.95 430.64 15.61 o 5 4 1 2.93 4.91 9.23 o 6 4 1 59.59 51.44 11.78 o 7 4 1 14.91 0.00 10.31 o 8 4 1 355.31 364.58 18.85 o 9 4 1 27.70 31.51 13.64 o 10 4 1 473.07 433.98 22.58 o 11 4 1 82.19 52.91 17.47 o 12 4 1 15.92 26.90 16.10 o 13 4 1 24.84 6.68 16.69 o -11 5 1 35.23 19.44 17.28 o -10 5 1 1.34 0.00 15.31 o -9 5 1 0.20 3.53 13.45 o -8 5 1 40.34 47.81 13.94 o -7 5 1 123.10 87.46 14.23 o -6 5 1 173.82 175.71 15.02 o -5 5 1 148.01 165.31 13.25 o -4 5 1 129.42 127.91 12.66 o -3 5 1 561.41 522.52 17.57 o -2 5 1 319.61 314.42 14.92 o -1 5 1 46.11 49.28 7.26 o 0 5 1 128.33 121.33 8.05 o 1 5 1 726.04 718.06 14.53 o 2 5 1 109.31 116.32 11.49 o 3 5 1 21.09 25.33 9.23 o 4 5 1 87.58 64.10 10.99 o 5 5 1 556.11 605.37 20.32 o 6 5 1 226.38 235.89 16.30 o 7 5 1 294.92 277.51 17.67 o 8 5 1 41.72 48.20 13.94 o 9 5 1 360.27 336.99 21.50 o 10 5 1 42.57 61.16 15.90 o 11 5 1 0.67 0.00 14.92 o -9 6 1 326.46 355.55 24.05 o -8 6 1 1.00 0.00 13.45 o -7 6 1 272.38 288.80 20.22 o -6 6 1 62.22 65.47 14.53 o -5 6 1 110.19 87.46 13.74 o -4 6 1 298.30 324.72 17.67 o -3 6 1 430.05 417.19 18.85 o -2 6 1 272.99 253.56 16.00 o -1 6 1 1145.26 1205.35 24.93 o 0 6 1 1197.90 1181.59 26.11 o 1 6 1 747.84 745.94 18.06 o 2 6 1 2046.86 2220.35 74.31 o 3 6 1 116.11 91.68 12.96 o 4 6 1 984.05 1030.13 32.49 o 5 6 1 4.51 13.74 11.09 o 6 6 1 320.44 321.29 20.42 o 7 6 1 70.10 62.82 14.63 o 8 6 1 431.41 428.58 24.05 o 9 6 1 13.81 11.19 15.51 o -6 7 1 371.27 375.77 23.36 o -5 7 1 99.22 101.50 16.69 o -4 7 1 305.71 295.57 20.12 o -3 7 1 256.38 242.07 18.95 o -2 7 1 392.21 355.35 20.91 o -1 7 1 819.52 766.85 18.75 o 0 7 1 362.03 364.19 14.43 o 1 7 1 674.88 669.96 17.87 o 2 7 1 381.81 370.57 20.91 o 3 7 1 215.64 186.71 17.67 o 4 7 1 89.17 62.33 15.61 o 5 7 1 938.13 938.15 31.41 o 6 7 1 50.28 41.23 15.61 o -15 0 2 360.18 406.69 24.93 o -14 0 2 134.16 145.87 17.18 o -13 0 2 612.48 549.81 24.34 o -12 0 2 5.09 0.00 12.66 o -11 0 2 1378.80 1417.48 40.54 o -10 0 2 924.77 889.65 28.37 o -9 0 2 853.11 885.43 27.78 o -8 0 2 97.15 134.48 10.80 o -7 0 2 2250.05 2110.41 51.93 o -6 0 2 243.99 270.34 10.21 o -5 0 2 1730.03 1531.94 37.11 o -4 0 2 59.95 73.92 5.69 o -3 0 2 28.79 21.60 4.61 o -2 0 2 2589.58 2626.16 33.18 o -1 0 2 15288.45 12777.91 41.82 o 0 0 2 1378.34 1430.73 15.02 o 1 0 2 24177.01 20010.09 58.21 o 2 0 2 66.30 69.60 5.30 o 3 0 2 8396.05 8439.19 74.11 o 4 0 2 12715.25 11884.62 96.40 o 5 0 2 4408.19 4390.84 66.46 o 6 0 2 10157.96 10309.99 109.16 o 7 0 2 13.99 7.17 7.66 o 8 0 2 1857.95 1965.23 62.14 o 9 0 2 4.84 17.18 10.21 o 10 0 2 2706.50 2903.87 79.32 o 11 0 2 1093.48 1085.49 34.85 o 12 0 2 1398.77 1470.39 46.23 o 13 0 2 22.83 14.63 13.74 o 14 0 2 640.16 570.72 26.99 o 15 0 2 1.28 0.00 18.26 o -15 1 2 227.32 243.15 15.80 o -14 1 2 144.87 143.91 13.15 o -13 1 2 225.00 254.64 13.45 o -12 1 2 787.13 811.81 18.45 o -11 1 2 83.39 90.70 9.13 o -10 1 2 820.38 856.18 18.85 o -9 1 2 343.61 300.48 10.60 o -8 1 2 1592.14 1533.70 35.93 o -7 1 2 6.24 12.66 5.10 o -6 1 2 3054.21 3010.67 41.42 o -5 1 2 768.81 807.20 20.61 o -4 1 2 379.03 310.88 6.28 o -3 1 2 62.10 66.75 3.73 o -2 1 2 2329.17 2301.93 45.55 o -1 1 2 2998.43 2839.08 17.77 o 0 1 2 5948.54 5610.03 28.86 o 1 1 2 2124.29 2154.49 17.47 o 2 1 2 18.63 30.14 3.63 o 3 1 2 90.73 123.29 5.01 o 4 1 2 4286.04 4274.52 43.00 o 5 1 2 923.30 927.15 24.25 o 6 1 2 5147.84 5355.88 57.13 o 7 1 2 3991.24 4167.81 55.17 o 8 1 2 266.98 296.65 10.21 o 9 1 2 2815.27 2756.23 53.20 o 10 1 2 44.34 54.19 8.25 o 11 1 2 982.22 1034.94 22.28 o 12 1 2 34.68 27.09 9.52 o 13 1 2 419.61 429.46 16.10 o 14 1 2 6.20 12.76 10.41 o 15 1 2 141.25 132.13 14.33 o -14 2 2 78.73 91.59 18.36 o -13 2 2 92.13 77.45 15.90 o -12 2 2 1.33 0.00 12.56 o -11 2 2 3.26 16.59 12.17 o -10 2 2 113.68 106.61 13.64 o -9 2 2 125.63 150.78 13.15 o -8 2 2 71.88 68.91 11.49 o -7 2 2 691.41 661.91 18.55 o -6 2 2 10.00 45.65 8.54 o -5 2 2 21.40 17.67 6.87 o -4 2 2 90.00 87.17 7.95 o -3 2 2 874.13 881.90 31.80 o -2 2 2 6975.79 6986.77 71.66 o -1 2 2 2406.62 2359.65 28.66 o 0 2 2 33.82 38.48 3.63 o 1 2 2 383.96 384.51 7.36 o 2 2 2 6334.62 6244.85 67.83 o 3 2 2 261.87 288.60 9.62 o 4 2 2 56.06 66.26 7.36 o 5 2 2 17.82 26.50 7.36 o 6 2 2 190.42 203.00 11.78 o 7 2 2 104.48 95.71 11.19 o 8 2 2 107.51 109.35 12.47 o 9 2 2 72.94 77.25 12.27 o 10 2 2 101.67 88.84 13.25 o 11 2 2 5.09 0.00 11.68 o 12 2 2 43.50 43.88 14.04 o 13 2 2 12.89 0.00 14.53 o 14 2 2 23.42 43.98 16.79 o -14 3 2 111.43 136.35 20.03 o -13 3 2 44.17 28.57 17.37 o -12 3 2 96.07 82.16 16.69 o -11 3 2 4.71 0.00 12.56 o -10 3 2 498.80 534.50 22.48 o -9 3 2 386.49 338.07 18.55 o -8 3 2 40.61 43.39 12.07 o -7 3 2 196.96 197.60 14.92 o -6 3 2 756.35 775.78 22.68 o -5 3 2 101.66 90.31 10.80 o -4 3 2 419.39 480.80 14.53 o -3 3 2 663.77 670.65 18.36 o -2 3 2 778.91 769.89 20.61 o -1 3 2 1.21 0.20 3.83 o 0 3 2 2996.92 2973.56 37.79 o 1 3 2 1320.51 1302.53 26.60 o 2 3 2 3063.62 3120.90 56.44 o 3 3 2 423.72 408.06 12.47 o 4 3 2 245.05 292.62 12.17 o 5 3 2 1395.36 1433.77 49.57 o 6 3 2 848.41 867.17 23.46 o 7 3 2 30.07 28.66 11.09 o 8 3 2 10.24 17.96 10.41 o 9 3 2 1791.77 1761.64 68.22 o 10 3 2 196.13 192.60 17.08 o 11 3 2 258.47 276.92 19.53 o 12 3 2 3.21 2.16 13.74 o 13 3 2 169.14 178.56 20.61 o -13 4 2 213.81 234.02 22.77 o -12 4 2 140.60 123.00 19.24 o -11 4 2 728.01 693.82 27.58 o -10 4 2 1.06 2.45 13.74 o -9 4 2 959.10 976.63 32.39 o -8 4 2 0.47 17.57 11.98 o -7 4 2 713.26 725.92 23.26 o -6 4 2 3.05 0.00 10.21 o -5 4 2 1004.00 1003.52 30.63 o -4 4 2 49.10 50.95 9.52 o -3 4 2 2908.85 2805.11 62.82 o -2 4 2 53.82 42.70 8.83 o -1 4 2 1800.45 1823.09 35.34 o 0 4 2 612.88 616.86 13.06 o 1 4 2 1192.81 1239.02 32.59 o 2 4 2 1152.70 1123.97 43.49 o 3 4 2 2440.61 2471.55 61.65 o 4 4 2 529.63 564.14 18.26 o 5 4 2 1730.20 1844.78 72.74 o 6 4 2 1529.72 1497.58 59.00 o 7 4 2 919.20 901.04 26.01 o 8 4 2 1967.66 1999.98 73.92 o 9 4 2 250.76 256.11 17.87 o 10 4 2 904.09 891.91 28.96 o 11 4 2 11.44 14.33 15.12 o 12 4 2 362.74 336.60 24.34 o -11 5 2 48.19 9.13 16.88 o -10 5 2 423.22 415.03 25.42 o -9 5 2 28.10 0.00 14.23 o -8 5 2 1633.78 1624.90 49.18 o -7 5 2 6.58 0.79 11.88 o -6 5 2 1720.96 1766.64 66.95 o -5 5 2 68.16 47.31 10.99 o -4 5 2 1766.79 1900.93 64.20 o -3 5 2 91.27 56.35 10.11 o -2 5 2 1942.37 1897.40 60.86 o -1 5 2 168.24 167.56 8.93 o 0 5 2 290.38 319.82 10.41 o 1 5 2 435.21 436.04 11.49 o 2 5 2 3250.69 3095.87 74.90 o 3 5 2 789.88 818.09 26.50 o 4 5 2 2097.85 2152.33 66.16 o 5 5 2 1586.60 1573.56 61.84 o 6 5 2 422.50 453.12 19.73 o 7 5 2 1017.97 1027.87 34.65 o 8 5 2 345.83 341.90 20.22 o 9 5 2 243.26 221.65 18.95 o 10 5 2 151.22 128.30 18.45 o 11 5 2 254.70 241.87 22.28 o -9 6 2 139.21 111.61 19.63 o -8 6 2 0.29 0.00 14.72 o -7 6 2 420.95 380.09 21.99 o -6 6 2 5.25 0.00 12.96 o -5 6 2 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