#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015658.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_2015658_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Zhao, Yong-Nan' _publ_section_title ; Poly[aqua-\m~3~-2,2-dimethylmalonato-zinc(II)] ; _journal_coeditor_code SK3044 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m563 _journal_page_last m565 _journal_volume 62 _journal_year 2006 _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 102.532 _cell_angle_gamma 90.000 _cell_length_a 8.7030 _cell_length_b 8.5986 _cell_length_c 9.4773 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file sk3044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60713B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.88 _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 15000.78 12674.20 262.91 o 2 0 0 8831.97 8311.85 173.77 o 3 0 0 8496.00 8005.03 169.72 o 4 0 0 2457.82 2453.86 59.74 o 5 0 0 1417.69 1572.81 44.12 o 6 0 0 879.67 917.59 32.38 o 7 0 0 895.25 923.89 33.79 o 8 0 0 1445.84 1559.02 49.03 o 9 0 0 215.21 227.77 18.17 o 10 0 0 183.56 185.78 18.89 o 1 1 0 5711.15 5780.28 120.34 o 2 1 0 6963.73 6854.54 298.66 o 3 1 0 1214.94 1353.40 24.38 o 4 1 0 2909.42 2969.20 88.87 o 5 1 0 1253.63 1188.81 26.73 o 6 1 0 895.92 907.00 22.52 o 7 1 0 658.56 689.97 20.11 o 8 1 0 31.98 37.85 16.28 o 9 1 0 1360.38 1517.31 46.86 o 10 1 0 611.11 667.07 22.08 o 0 2 0 939.52 990.30 18.56 o 1 2 0 1610.68 1668.35 21.80 o 2 2 0 71.50 74.49 4.73 o 3 2 0 640.25 665.90 14.19 o 4 2 0 1255.76 1304.83 28.54 o 5 2 0 813.18 789.20 18.87 o 6 2 0 10.26 4.81 6.35 o 7 2 0 114.75 144.54 18.83 o 8 2 0 333.27 355.93 14.99 o 9 2 0 134.37 146.06 12.01 o 1 3 0 13.34 7.60 2.11 o 2 3 0 1026.78 1116.44 15.04 o 3 3 0 32.56 23.71 4.10 o 4 3 0 10.80 12.89 4.26 o 5 3 0 88.68 88.56 7.78 o 6 3 0 4.93 1.79 5.14 o 7 3 0 37.90 31.04 7.17 o 8 3 0 167.91 165.60 11.60 o 9 3 0 34.29 42.90 8.47 o 0 4 0 4733.43 4649.44 73.89 o 1 4 0 514.55 465.27 7.09 o 2 4 0 886.71 924.61 25.49 o 3 4 0 1454.93 1429.47 28.40 o 4 4 0 1631.39 1621.22 30.28 o 5 4 0 684.12 682.39 43.95 o 6 4 0 59.27 76.22 12.56 o 7 4 0 1765.20 1685.56 35.57 o 8 4 0 1420.20 1389.97 32.57 o 9 4 0 141.09 149.38 12.15 o 1 5 0 4744.89 4872.66 49.18 o 2 5 0 5902.48 5812.87 89.35 o 3 5 0 2921.69 2925.26 32.15 o 4 5 0 101.20 114.93 7.01 o 5 5 0 181.63 192.13 7.92 o 6 5 0 1485.50 1460.63 31.13 o 7 5 0 838.84 855.33 22.94 o 8 5 0 216.21 235.87 13.01 o 0 6 0 3049.65 2797.76 59.23 o 1 6 0 1076.34 1084.78 16.80 o 2 6 0 626.85 643.34 12.16 o 3 6 0 2306.93 2392.33 31.50 o 4 6 0 1728.16 1697.30 23.59 o 5 6 0 354.14 363.63 9.33 o 6 6 0 560.65 565.05 12.48 o 7 6 0 927.36 975.06 20.99 o 8 6 0 909.73 985.69 43.80 o 1 7 0 1222.22 1301.16 19.91 o 2 7 0 2046.59 2028.14 30.72 o 3 7 0 398.94 403.81 11.94 o 4 7 0 194.90 197.66 8.37 o 5 7 0 573.05 569.88 14.33 o 6 7 0 300.00 316.21 20.70 o 7 7 0 97.20 125.98 16.32 o 0 8 0 31.43 24.72 9.37 o 1 8 0 18.10 10.44 7.23 o 2 8 0 3.46 5.51 4.95 o 3 8 0 8.10 8.43 4.34 o 4 8 0 33.80 18.41 6.73 o 5 8 0 33.74 20.42 12.60 o 6 8 0 1.43 -3.83 9.08 o 1 9 0 235.63 257.79 9.15 o 2 9 0 198.63 196.15 8.39 o 3 9 0 21.00 24.99 14.15 o 4 9 0 150.93 139.58 11.35 o 0 10 0 2300.25 2249.10 47.11 o 1 10 0 771.46 747.60 19.49 o 2 10 0 1.97 -9.92 6.61 o -10 1 1 96.94 116.24 8.01 o -9 1 1 57.67 56.24 8.94 o -8 1 1 120.26 138.87 10.21 o -7 1 1 529.01 587.99 33.03 o -6 1 1 1823.03 1751.96 111.56 o -5 1 1 127.57 114.77 7.67 o -4 1 1 2631.86 2587.65 42.97 o -3 1 1 9724.77 9270.35 137.25 o -2 1 1 627.86 564.54 9.53 o -1 1 1 1834.25 1869.09 58.02 o 0 1 1 108.61 91.42 7.59 o 1 1 1 13428.31 13586.20 128.03 o 2 1 1 4617.97 4753.67 86.34 o 3 1 1 11.20 4.44 7.97 o 4 1 1 1268.64 1399.51 46.88 o 5 1 1 17.45 16.02 5.88 o 6 1 1 90.10 114.89 9.81 o 7 1 1 102.46 106.00 10.33 o 8 1 1 234.74 251.75 18.69 o 9 1 1 312.76 364.88 16.72 o -10 2 1 28.83 38.91 7.93 o -9 2 1 596.50 619.94 16.96 o -8 2 1 1834.07 1912.00 64.62 o -7 2 1 470.27 486.76 46.09 o -6 2 1 687.92 688.14 23.88 o -5 2 1 5616.04 5548.08 151.82 o -4 2 1 1712.42 1591.46 67.19 o -3 2 1 37.18 46.75 3.39 o -2 2 1 492.51 438.69 6.71 o -1 2 1 7653.42 7611.50 73.16 o 0 2 1 1173.09 1173.78 14.26 o 1 2 1 12.51 15.01 1.78 o 2 2 1 5596.99 5384.19 84.31 o 3 2 1 9287.67 9652.39 143.93 o 4 2 1 1438.39 1402.48 25.49 o 5 2 1 1124.83 1133.11 25.00 o 6 2 1 3026.81 3118.66 55.88 o 7 2 1 419.19 412.79 15.83 o 8 2 1 227.33 254.84 15.09 o 9 2 1 8.93 4.59 12.91 o -9 3 1 637.06 650.59 15.06 o -8 3 1 219.19 235.16 13.02 o -7 3 1 2578.83 2419.55 116.21 o -6 3 1 3242.74 3095.31 53.77 o -5 3 1 333.14 349.83 15.67 o -4 3 1 1411.85 1311.19 25.33 o -3 3 1 2998.33 2828.09 36.89 o -2 3 1 1030.33 948.63 12.12 o -1 3 1 914.71 923.56 13.32 o 0 3 1 55.97 80.70 3.56 o 1 3 1 11009.00 10968.59 141.76 o 2 3 1 13988.14 14226.60 152.10 o 3 3 1 95.17 93.45 6.79 o 4 3 1 8010.06 8209.70 125.12 o 5 3 1 5697.94 5685.90 112.77 o 6 3 1 639.70 604.08 18.03 o 7 3 1 116.94 129.97 10.53 o 8 3 1 506.88 513.19 18.57 o 9 3 1 624.62 690.99 22.42 o -9 4 1 206.77 226.95 9.40 o -8 4 1 388.81 400.81 11.71 o -7 4 1 154.45 156.62 7.33 o -6 4 1 1425.99 1370.83 24.06 o -5 4 1 2529.10 2359.57 34.43 o -4 4 1 738.52 716.01 11.63 o -3 4 1 46.10 54.07 3.53 o -2 4 1 392.06 345.08 6.28 o -1 4 1 2303.46 2248.54 24.01 o 0 4 1 10796.23 11471.14 128.49 o 1 4 1 1770.42 2006.21 42.95 o 2 4 1 973.22 960.08 14.10 o 3 4 1 4795.21 4760.64 54.66 o 4 4 1 1057.99 1058.51 18.30 o 5 4 1 406.02 407.74 13.74 o 6 4 1 356.15 353.97 13.79 o 7 4 1 330.70 330.71 14.16 o 8 4 1 8.02 1.78 7.20 o 9 4 1 102.59 131.03 12.21 o -8 5 1 81.84 82.53 9.87 o -7 5 1 1.23 4.40 4.55 o -6 5 1 15.77 12.12 4.37 o -5 5 1 22.09 21.06 4.56 o -4 5 1 11.15 11.91 3.22 o -3 5 1 10.92 13.56 3.09 o -2 5 1 318.17 330.39 6.59 o -1 5 1 33.19 37.29 2.61 o 0 5 1 760.63 825.31 17.37 o 1 5 1 291.50 273.32 10.04 o 2 5 1 3.44 1.48 2.98 o 3 5 1 329.08 317.63 8.08 o 4 5 1 196.46 190.98 7.72 o 5 5 1 167.00 166.19 7.43 o 6 5 1 14.03 12.09 6.37 o 7 5 1 42.98 34.87 7.81 o 8 5 1 30.06 36.52 8.48 o -8 6 1 20.67 24.11 12.42 o -7 6 1 63.43 57.84 6.56 o -6 6 1 296.90 296.75 12.89 o -5 6 1 692.72 676.39 12.87 o -4 6 1 2.36 2.39 3.16 o -3 6 1 782.36 809.09 15.83 o -2 6 1 481.96 440.40 9.92 o -1 6 1 72.58 85.54 5.35 o 0 6 1 329.57 301.51 7.96 o 1 6 1 71.75 82.86 8.80 o 2 6 1 48.47 52.30 4.69 o 3 6 1 829.76 798.92 14.45 o 4 6 1 219.15 229.21 8.66 o 5 6 1 142.13 145.56 7.47 o 6 6 1 206.37 204.29 11.15 o 7 6 1 70.31 65.22 11.48 o -7 7 1 606.21 603.26 19.98 o -6 7 1 1402.62 1401.99 32.88 o -5 7 1 940.92 901.47 25.12 o -4 7 1 404.02 412.26 14.81 o -3 7 1 2599.03 2528.49 58.33 o -2 7 1 1562.46 1535.15 22.84 o -1 7 1 15.70 14.61 4.00 o 0 7 1 260.91 247.80 7.91 o 1 7 1 882.52 859.11 15.20 o 2 7 1 1605.62 1649.51 27.71 o 3 7 1 18.95 16.69 4.38 o 4 7 1 552.50 580.73 14.03 o 5 7 1 1692.38 1691.89 35.23 o 6 7 1 457.09 453.48 16.41 o 7 7 1 40.56 36.35 8.86 o -6 8 1 38.48 41.36 12.24 o -5 8 1 1293.52 1265.77 30.82 o -4 8 1 1692.80 1653.51 36.28 o -3 8 1 69.56 55.48 10.46 o -2 8 1 1428.29 1372.79 21.89 o -1 8 1 2687.15 2600.54 34.83 o 0 8 1 469.97 491.66 11.63 o 1 8 1 345.79 322.93 13.59 o 2 8 1 925.50 971.53 17.47 o 3 8 1 1479.66 1502.99 23.72 o 4 8 1 972.58 976.64 20.47 o 5 8 1 30.33 27.11 6.83 o 6 8 1 756.16 708.28 31.66 o -4 9 1 616.19 635.51 20.97 o -3 9 1 2476.78 2425.74 48.85 o -2 9 1 792.97 760.24 18.95 o -1 9 1 18.52 18.30 6.02 o 0 9 1 340.86 367.30 14.34 o 1 9 1 1299.27 1262.27 30.98 o 2 9 1 674.72 615.19 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321.06 321.53 5.46 o -1 1 2 6349.27 6518.15 113.20 o 0 1 2 10924.50 11068.31 139.68 o 1 1 2 7199.96 7068.29 83.73 o 2 1 2 263.02 266.87 5.45 o 3 1 2 2606.67 2672.19 77.43 o 4 1 2 5896.49 6114.16 319.86 o 5 1 2 4822.48 5023.00 202.47 o 6 1 2 2.03 2.83 7.43 o 7 1 2 1575.96 1601.62 71.43 o 8 1 2 671.67 726.60 22.95 o 9 1 2 48.70 41.72 9.09 o -10 2 2 161.70 182.42 11.11 o -9 2 2 743.80 747.21 18.78 o -8 2 2 452.18 452.67 11.60 o -7 2 2 85.86 80.84 6.07 o -6 2 2 392.46 371.24 11.69 o -5 2 2 168.31 147.74 5.67 o -4 2 2 273.41 259.51 6.19 o -3 2 2 2231.97 2415.03 27.75 o -2 2 2 229.82 295.42 7.26 o -1 2 2 1599.29 1568.15 20.52 o 0 2 2 2.75 4.10 2.58 o 1 2 2 317.12 333.53 7.29 o 2 2 2 2527.56 2584.62 30.29 o 3 2 2 354.74 278.48 9.57 o 4 2 2 342.30 344.06 28.18 o 5 2 2 1101.12 1116.24 25.46 o 6 2 2 869.30 914.59 23.68 o 7 2 2 10.47 10.64 8.19 o 8 2 2 35.37 16.88 7.99 o 9 2 2 65.18 63.72 10.02 o -9 3 2 2.71 1.01 5.48 o -8 3 2 151.14 143.92 7.33 o -7 3 2 287.79 260.19 12.50 o -6 3 2 734.66 724.57 13.19 o -5 3 2 251.40 228.56 6.59 o -4 3 2 182.95 169.21 5.03 o -3 3 2 118.78 122.20 3.96 o -2 3 2 31.89 36.68 2.32 o -1 3 2 1356.64 1413.82 15.20 o 0 3 2 8.22 11.37 1.83 o 1 3 2 1776.62 1969.09 25.13 o 2 3 2 779.09 909.61 13.76 o 3 3 2 171.47 177.48 5.42 o 4 3 2 1.61 -0.05 4.43 o 5 3 2 561.90 584.48 34.11 o 6 3 2 0.60 -7.55 7.10 o 7 3 2 533.32 528.34 29.81 o 8 3 2 136.68 136.17 16.42 o 9 3 2 8.57 -2.13 14.15 o -9 4 2 143.15 145.77 25.10 o -8 4 2 32.81 38.41 9.35 o -7 4 2 11.12 9.41 3.78 o -6 4 2 289.72 280.11 8.03 o -5 4 2 608.63 589.37 10.80 o -4 4 2 806.80 809.04 12.28 o -3 4 2 272.96 261.65 9.35 o -2 4 2 6065.75 6343.17 61.95 o -1 4 2 3805.05 3976.36 44.45 o 0 4 2 27.37 30.83 3.20 o 1 4 2 1404.68 1421.01 16.97 o 2 4 2 2387.87 2322.15 27.44 o 3 4 2 2667.52 2689.77 33.07 o 4 4 2 469.52 476.06 11.10 o 5 4 2 489.15 475.15 15.16 o 6 4 2 853.74 813.85 22.07 o 7 4 2 292.87 288.28 14.02 o 8 4 2 1.65 4.80 11.60 o -9 5 2 608.83 594.30 21.52 o -8 5 2 923.90 903.70 25.96 o -7 5 2 760.55 724.04 21.14 o -6 5 2 413.79 414.99 14.79 o -5 5 2 128.18 137.42 8.72 o -4 5 2 4418.70 4370.05 60.83 o -3 5 2 7202.19 7419.85 85.72 o -2 5 2 623.87 628.83 10.39 o -1 5 2 638.81 626.35 9.40 o 0 5 2 4670.45 4587.96 46.65 o 1 5 2 3632.61 3707.54 54.76 o 2 5 2 0.88 -0.87 2.53 o 3 5 2 1228.43 1261.97 18.77 o 4 5 2 2430.76 2425.18 41.89 o 5 5 2 352.11 351.38 12.96 o 6 5 2 272.36 280.33 19.69 o 7 5 2 1390.81 1399.23 39.42 o 8 5 2 1006.62 1020.68 28.23 o -8 6 2 387.13 371.85 16.31 o -7 6 2 266.54 263.95 12.98 o -6 6 2 932.99 937.96 19.65 o -5 6 2 931.32 932.47 18.80 o -4 6 2 162.39 164.60 10.12 o -3 6 2 273.28 267.53 8.63 o -2 6 2 4588.27 4625.23 69.48 o -1 6 2 4366.20 4390.07 51.74 o 0 6 2 135.65 142.16 6.16 o 1 6 2 2236.28 2306.34 29.80 o 2 6 2 2892.31 2921.48 76.08 o 3 6 2 1703.21 1706.88 24.27 o 4 6 2 159.77 154.39 8.58 o 5 6 2 380.11 393.65 21.36 o 6 6 2 1878.04 1937.06 122.74 o 7 6 2 565.99 595.38 16.18 o -7 7 2 804.61 843.52 24.66 o -6 7 2 330.57 334.88 14.54 o -5 7 2 4.32 6.73 8.51 o -4 7 2 303.62 316.35 21.70 o -3 7 2 439.24 407.30 14.80 o -2 7 2 135.92 147.63 8.63 o -1 7 2 90.68 102.22 6.23 o 0 7 2 513.65 473.24 10.80 o 1 7 2 166.95 182.14 7.21 o 2 7 2 62.25 50.23 5.09 o 3 7 2 199.01 214.99 7.80 o 4 7 2 270.04 283.40 14.44 o 5 7 2 386.32 382.73 14.56 o 6 7 2 26.58 28.11 7.27 o -6 8 2 100.06 114.87 14.51 o -5 8 2 0.65 -0.02 6.30 o -4 8 2 85.61 81.45 11.95 o -3 8 2 336.41 351.75 14.55 o -2 8 2 86.75 85.82 7.90 o -1 8 2 4.52 -2.56 4.51 o 0 8 2 227.22 219.45 8.12 o 1 8 2 0.01 -0.11 6.83 o 2 8 2 140.89 158.49 8.86 o 3 8 2 131.12 127.34 8.06 o 4 8 2 9.37 11.85 5.57 o 5 8 2 35.57 45.12 14.80 o -4 9 2 758.58 783.65 34.69 o -3 9 2 837.12 845.87 24.40 o -2 9 2 59.44 63.93 8.23 o -1 9 2 796.78 766.54 19.07 o 0 9 2 928.70 902.00 20.82 o 1 9 2 173.91 198.95 10.86 o 2 9 2 51.82 44.86 5.65 o 3 9 2 33.35 34.08 6.17 o 4 9 2 181.94 177.80 9.96 o -1 10 2 1112.96 1075.42 24.41 o 0 10 2 4.28 -4.45 6.37 o -10 1 3 8.48 15.04 5.96 o -9 1 3 552.07 516.53 12.74 o -8 1 3 427.10 403.79 18.49 o -7 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