#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217603.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_2217603_Fobs loop_ _publ_author_name 'Lin, Ying' 'Wei, Yun' 'Wei, Xian-Wen' 'Zhang, Hong-Tao' _publ_section_title ; A one-dimensional zigzag coordination polymer: catena-poly[[[triaquacadmium(II)]-[\m-2,2'-(5-methyl-1,3-phenylenedioxy)diacetato-\k^4^O,O':O'',O''']] monohydrate] ; _journal_coeditor_code OB2104 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m280 _journal_page_last m281 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.294 _cell_angle_beta 82.518 _cell_angle_gamma 88.444 _cell_length_a 7.3792 _cell_length_b 8.6946 _cell_length_c 11.9495 _exptl_crystal_F_000 423.97 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob2104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z070724a_0m P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.74 _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' 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 45.26 34.29 3.63 o 2 0 0 2599.69 2542.08 65.43 o 3 0 0 28.68 20.42 6.31 o 4 0 0 4925.46 4947.05 70.26 o 5 0 0 102.86 108.09 13.88 o 6 0 0 1415.20 1461.02 40.61 o 7 0 0 1.41 6.89 15.33 o 8 0 0 406.25 365.96 39.13 o -8 1 0 15.30 25.38 18.78 o -7 1 0 161.09 162.26 27.35 o -6 1 0 41.51 77.38 18.62 o -5 1 0 1620.91 1612.16 51.18 o -4 1 0 799.79 777.12 32.08 o -3 1 0 981.74 965.59 31.34 o -2 1 0 1615.19 1629.64 49.03 o -1 1 0 13520.28 12919.19 129.35 o 0 1 0 2638.56 2736.14 39.67 o 1 1 0 15275.61 14743.04 157.13 o 2 1 0 3043.84 3024.35 51.35 o 3 1 0 2091.71 2028.89 35.64 o 4 1 0 250.15 269.49 17.76 o 5 1 0 1993.12 1977.33 43.76 o 6 1 0 1.32 6.71 10.61 o 7 1 0 314.23 283.68 31.04 o 8 1 0 0.04 26.47 27.30 o -8 2 0 230.91 204.72 31.28 o -7 2 0 1.32 9.11 16.21 o -6 2 0 121.06 116.60 21.50 o -5 2 0 1.55 18.66 10.90 o -4 2 0 3578.04 3436.65 57.06 o -3 2 0 72.63 47.52 10.53 o -2 2 0 498.15 438.67 30.18 o -1 2 0 1105.24 1131.77 22.96 o 0 2 0 4335.91 4222.00 64.11 o 1 2 0 1136.83 1122.90 20.83 o 2 2 0 179.30 151.05 11.09 o 3 2 0 2.25 -2.47 5.43 o 4 2 0 2465.93 2425.70 57.31 o 5 2 0 30.16 34.45 10.61 o 6 2 0 188.80 202.00 19.42 o 7 2 0 0.87 16.94 23.60 o 8 2 0 190.48 174.55 43.22 o -8 3 0 0.59 -2.38 19.79 o -7 3 0 344.54 327.41 49.86 o -6 3 0 1.10 -1.90 12.31 o -5 3 0 1462.53 1424.61 88.73 o -4 3 0 28.75 25.69 15.57 o -3 3 0 4359.08 4140.16 62.71 o -2 3 0 479.52 503.47 18.88 o -1 3 0 7040.74 6708.26 99.89 o 0 3 0 46.14 30.76 7.34 o 1 3 0 3972.08 3990.03 107.66 o 2 3 0 263.90 284.23 15.47 o 3 3 0 3580.99 3496.52 51.75 o 4 3 0 439.35 459.21 20.08 o 5 3 0 1782.15 1762.33 55.52 o 6 3 0 5.41 -0.32 14.97 o 7 3 0 341.59 372.57 38.18 o 8 3 0 15.51 26.19 33.13 o -7 4 0 0.17 -2.02 16.77 o -6 4 0 518.88 523.07 37.86 o -5 4 0 47.49 43.50 17.03 o -4 4 0 1836.25 1906.22 44.26 o -3 4 0 270.96 272.13 35.28 o -2 4 0 2056.45 2121.63 42.09 o -1 4 0 995.11 1030.21 27.50 o 0 4 0 4787.43 4272.03 137.31 o 1 4 0 1608.35 1756.94 48.57 o 2 4 0 2872.37 2767.02 53.08 o 3 4 0 359.26 349.70 15.91 o 4 4 0 2709.67 2530.78 66.33 o 5 4 0 6.81 11.74 15.91 o 6 4 0 648.62 627.11 57.94 o 7 4 0 22.47 50.53 31.10 o -7 5 0 345.96 389.07 48.96 o -6 5 0 37.77 36.26 30.12 o -5 5 0 749.88 758.09 43.43 o -4 5 0 103.31 103.10 22.16 o -3 5 0 69.69 50.06 19.77 o -2 5 0 208.52 198.12 21.35 o -1 5 0 3169.41 3181.69 55.43 o 0 5 0 376.97 330.94 39.86 o 1 5 0 1363.94 1431.33 33.86 o 2 5 0 132.64 122.64 19.90 o 3 5 0 699.37 800.52 46.67 o 4 5 0 364.74 298.61 30.96 o 5 5 0 461.63 477.16 36.75 o 6 5 0 13.61 19.25 27.49 o 7 5 0 268.60 271.45 53.12 o -6 6 0 420.13 346.32 54.28 o -5 6 0 270.67 295.97 48.63 o -4 6 0 236.23 178.39 35.82 o -3 6 0 11.43 4.33 11.57 o -2 6 0 1164.75 1187.30 37.08 o -1 6 0 800.04 836.30 30.65 o 0 6 0 2355.40 2275.20 62.46 o 1 6 0 169.44 181.23 24.47 o 2 6 0 861.59 864.85 42.66 o 3 6 0 676.21 627.03 66.01 o 4 6 0 414.48 405.60 38.30 o 5 6 0 284.51 326.45 35.58 o 6 6 0 166.07 163.53 44.47 o 7 6 0 164.59 144.10 44.05 o -6 7 0 243.02 263.57 57.68 o -5 7 0 188.75 158.29 27.90 o -4 7 0 8.76 27.26 18.41 o -3 7 0 1005.69 988.11 42.07 o -2 7 0 96.09 100.28 25.64 o -1 7 0 1244.11 1269.83 40.24 o 0 7 0 52.21 61.75 19.34 o 1 7 0 635.06 700.55 49.86 o 2 7 0 138.90 121.72 25.36 o 3 7 0 1409.62 1399.02 58.51 o 4 7 0 229.96 257.62 34.69 o 5 7 0 69.69 113.70 37.44 o 6 7 0 35.10 22.40 35.40 o -5 8 0 6.54 31.18 21.80 o -4 8 0 248.43 320.69 37.27 o -3 8 0 71.34 79.56 17.57 o -2 8 0 902.61 933.96 38.36 o -1 8 0 14.34 -7.35 16.13 o 0 8 0 465.70 506.42 60.62 o 1 8 0 7.86 -7.94 15.65 o 2 8 0 462.41 480.24 40.05 o 3 8 0 285.02 281.71 80.17 o 4 8 0 305.74 292.36 55.34 o 5 8 0 11.79 43.04 31.14 o -4 9 0 13.74 3.45 21.38 o -3 9 0 177.58 202.28 47.06 o -2 9 0 124.55 104.39 25.26 o -1 9 0 610.06 558.26 49.14 o 0 9 0 12.60 19.10 19.65 o 1 9 0 241.86 288.85 77.51 o 2 9 0 46.47 50.94 22.60 o 3 9 0 367.25 354.88 57.52 o 4 9 0 75.36 104.90 40.86 o -1 10 0 56.62 41.42 29.50 o 0 10 0 251.66 274.57 36.79 o 1 10 0 28.67 51.20 25.86 o 2 10 0 236.23 238.41 50.95 o -1 -10 1 2.03 -9.18 21.45 o 0 -10 1 216.66 195.62 34.10 o 1 -10 1 24.45 25.50 23.67 o -4 -9 1 43.28 63.30 38.50 o -3 -9 1 209.49 164.26 32.88 o -2 -9 1 44.12 28.63 21.35 o -1 -9 1 197.41 137.03 28.12 o 0 -9 1 4.46 -0.33 19.71 o 1 -9 1 182.36 217.14 56.11 o 2 -9 1 94.32 69.48 24.70 o 3 -9 1 146.13 95.94 36.95 o 4 -9 1 24.00 35.83 23.48 o -5 -8 1 1.49 -29.66 28.41 o -4 -8 1 638.77 661.49 50.47 o -3 -8 1 100.64 101.36 27.42 o -2 -8 1 559.25 583.60 42.16 o -1 -8 1 4.78 7.59 17.05 o 0 -8 1 246.03 251.87 31.88 o 1 -8 1 64.18 38.88 19.61 o 2 -8 1 361.22 378.04 29.86 o 3 -8 1 116.38 104.12 20.36 o 4 -8 1 267.03 278.89 50.30 o 5 -8 1 5.05 -0.90 21.10 o -6 -7 1 15.59 55.85 37.95 o -5 -7 1 746.57 741.54 51.25 o -4 -7 1 48.12 34.38 22.72 o -3 -7 1 1618.67 1496.33 139.06 o -2 -7 1 102.01 106.50 45.65 o -1 -7 1 489.49 546.67 39.03 o 0 -7 1 37.62 32.26 28.81 o 1 -7 1 1203.36 1282.19 40.20 o 2 -7 1 68.07 63.62 15.60 o 3 -7 1 888.21 853.68 43.75 o 4 -7 1 0.08 -7.93 15.27 o 5 -7 1 292.43 257.70 46.04 o 6 -7 1 21.43 1.90 27.07 o -7 -6 1 92.27 -11.38 33.09 o -6 -6 1 472.62 524.58 114.39 o -5 -6 1 210.97 175.14 29.95 o -4 -6 1 531.62 550.64 40.55 o -3 -6 1 61.31 83.83 22.32 o -2 -6 1 1460.43 1465.39 54.16 o -1 -6 1 638.80 682.42 38.78 o 0 -6 1 1728.19 1742.82 41.50 o 1 -6 1 5.17 5.53 10.66 o 2 -6 1 751.20 718.26 36.82 o 3 -6 1 180.54 166.03 23.91 o 4 -6 1 1095.97 1105.81 39.14 o 5 -6 1 27.53 16.18 16.60 o 6 -6 1 334.99 356.21 39.28 o 7 -6 1 16.12 -4.67 20.06 o -7 -5 1 633.38 684.61 50.18 o -6 -5 1 37.98 55.75 22.06 o -5 -5 1 600.09 561.90 45.90 o -4 -5 1 33.63 22.31 25.40 o -3 -5 1 705.28 708.58 38.66 o -2 -5 1 32.21 38.07 22.67 o -1 -5 1 4149.16 4247.02 66.76 o 0 -5 1 20.34 15.40 9.43 o 1 -5 1 1003.63 938.93 39.22 o 2 -5 1 469.84 469.57 22.99 o 3 -5 1 1246.32 1157.95 35.17 o 4 -5 1 7.26 14.09 11.26 o 5 -5 1 346.98 312.23 32.54 o 6 -5 1 3.99 6.88 15.81 o 7 -5 1 250.34 198.38 53.72 o -7 -4 1 0.13 2.59 28.27 o -6 -4 1 706.82 739.46 44.52 o -5 -4 1 17.51 11.62 16.51 o -4 -4 1 2342.04 2259.81 64.00 o -3 -4 1 290.67 331.45 26.49 o -2 -4 1 2236.52 2150.58 55.82 o -1 -4 1 64.48 63.87 9.19 o 0 -4 1 7392.53 7529.18 121.33 o 1 -4 1 16.37 43.29 10.55 o 2 -4 1 2951.33 3015.50 52.71 o 3 -4 1 56.12 58.23 11.32 o 4 -4 1 1579.84 1521.44 40.48 o 5 -4 1 0.00 -0.21 10.27 o 6 -4 1 387.89 446.59 114.81 o 7 -4 1 1.99 14.46 17.40 o -8 -3 1 39.42 71.49 39.80 o -7 -3 1 234.30 280.75 50.35 o -6 -3 1 0.00 0.08 15.28 o -5 -3 1 1520.57 1667.58 68.67 o -4 -3 1 640.39 725.18 34.23 o -3 -3 1 4151.73 4098.03 79.84 o -2 -3 1 371.91 402.75 23.61 o -1 -3 1 3863.48 3742.96 69.09 o 0 -3 1 249.92 264.83 14.54 o 1 -3 1 4900.38 4653.57 62.45 o 2 -3 1 285.98 288.81 15.84 o 3 -3 1 3388.22 3201.91 58.90 o 4 -3 1 45.77 64.29 11.86 o 5 -3 1 2499.20 2551.22 63.97 o 6 -3 1 41.93 35.00 24.13 o 7 -3 1 522.65 512.64 39.66 o 8 -3 1 6.85 -10.79 17.72 o -8 -2 1 311.84 303.05 56.69 o -7 -2 1 1.77 14.16 24.53 o -6 -2 1 410.05 473.71 33.79 o -5 -2 1 30.16 6.25 9.95 o -4 -2 1 7684.50 7858.90 98.84 o -3 -2 1 149.52 140.09 10.97 o -2 -2 1 446.16 437.03 32.76 o -1 -2 1 79.97 68.98 13.63 o 0 -2 1 7845.10 7809.92 85.62 o 1 -2 1 131.28 145.19 10.43 o 2 -2 1 785.70 725.35 28.38 o 3 -2 1 19.91 3.44 6.65 o 4 -2 1 2763.10 2614.66 49.55 o 5 -2 1 0.08 6.33 9.52 o 6 -2 1 1451.34 1512.10 55.85 o 7 -2 1 24.87 28.31 17.86 o 8 -2 1 254.57 238.94 33.48 o -8 -1 1 15.26 7.36 28.27 o -7 -1 1 422.30 489.96 53.63 o -6 -1 1 0.99 -16.56 11.85 o -5 -1 1 3523.14 3663.74 62.76 o -4 -1 1 390.83 417.12 19.99 o -3 -1 1 4807.15 4888.75 82.86 o -1 -1 1 2819.69 2815.11 46.21 o 0 -1 1 828.03 765.20 14.33 o 1 -1 1 6634.54 6328.27 69.79 o 2 -1 1 869.13 879.97 21.13 o 3 -1 1 676.85 724.86 27.92 o 4 -1 1 147.96 147.59 15.09 o 5 -1 1 1839.51 1898.39 44.85 o 6 -1 1 97.69 122.76 16.65 o 7 -1 1 504.22 455.37 35.78 o 8 -1 1 1.89 0.72 26.93 o -8 0 1 483.23 534.89 60.99 o -7 0 1 4.13 1.07 15.18 o -6 0 1 788.53 756.48 39.24 o -5 0 1 0.08 -2.87 7.55 o -4 0 1 3874.25 3946.59 59.87 o -3 0 1 0.39 -3.82 4.84 o -2 0 1 1496.98 1419.37 24.69 o -1 0 1 53.35 56.96 4.21 o 0 0 1 6648.95 6277.71 148.54 o 2 0 1 134.68 140.12 9.68 o 3 0 1 137.70 104.96 10.12 o 4 0 1 3600.97 3557.32 56.92 o 5 0 1 118.69 89.82 13.04 o 6 0 1 945.89 936.60 58.66 o 7 0 1 32.31 13.23 16.11 o 8 0 1 273.17 353.46 37.63 o -8 1 1 35.88 38.69 21.84 o -7 1 1 382.05 393.22 34.36 o -6 1 1 169.55 223.74 29.34 o -5 1 1 2229.28 2139.58 44.74 o -4 1 1 105.96 123.18 11.96 o -3 1 1 3087.32 3275.18 47.95 o -2 1 1 525.90 550.17 21.64 o -1 1 1 883.69 798.56 22.47 o 0 1 1 3.93 -1.51 2.53 o 1 1 1 4537.34 4251.91 58.15 o 2 1 1 22.47 69.83 11.29 o 3 1 1 1317.57 1161.78 25.91 o 4 1 1 210.27 191.43 16.91 o 5 1 1 2216.64 2218.56 46.81 o 6 1 1 17.65 14.15 11.44 o 7 1 1 885.84 984.07 38.31 o 8 1 1 30.36 26.93 30.03 o -8 2 1 300.50 291.83 37.06 o -7 2 1 99.64 129.83 25.28 o -6 2 1 537.34 655.80 38.78 o -5 2 1 139.22 71.92 16.60 o -4 2 1 6921.42 6494.26 85.89 o -3 2 1 254.28 259.04 23.16 o -2 2 1 2249.32 2211.79 35.47 o -1 2 1 211.48 209.48 13.99 o 0 2 1 9637.42 9390.24 98.62 o 1 2 1 1545.42 1487.81 55.62 o 3 2 1 432.71 421.66 30.41 o 4 2 1 1817.85 1851.37 38.06 o 5 2 1 26.41 43.56 11.28 o 6 2 1 1852.52 1887.18 47.15 o 7 2 1 162.85 155.18 36.07 o 8 2 1 193.42 210.55 47.02 o -8 3 1 41.70 33.41 30.73 o -7 3 1 303.99 352.39 38.09 o -6 3 1 38.13 28.83 21.29 o -5 3 1 1593.33 1590.33 55.38 o -4 3 1 279.30 300.34 19.55 o -3 3 1 3519.10 3523.24 55.43 o -2 3 1 782.38 829.91 32.05 o -1 3 1 6891.30 6537.66 79.03 o 0 3 1 614.15 620.66 18.90 o 1 3 1 2664.26 2670.47 75.59 o 2 3 1 233.77 222.31 13.29 o 3 3 1 2493.63 2628.60 44.07 o 4 3 1 497.46 469.12 27.70 o 5 3 1 1903.52 1865.54 56.21 o 6 3 1 289.56 265.59 35.05 o 7 3 1 391.39 450.20 60.78 o -7 4 1 20.61 36.56 25.40 o -6 4 1 740.43 791.82 44.86 o -5 4 1 55.58 46.79 16.90 o -4 4 1 1410.50 1450.64 51.65 o -3 4 1 418.12 411.58 39.43 o -2 4 1 1276.21 1308.43 31.87 o -1 4 1 1569.41 1720.72 35.56 o 0 4 1 4775.02 4968.05 67.43 o 1 4 1 508.21 579.76 20.31 o 2 4 1 2719.98 2698.92 46.37 o 3 4 1 380.51 373.28 18.51 o 4 4 1 1479.68 1428.85 86.35 o 5 4 1 230.06 198.90 26.37 o 6 4 1 450.18 535.58 54.19 o 7 4 1 86.50 110.32 37.20 o 8 4 1 260.31 205.41 50.81 o -7 5 1 325.44 357.41 41.25 o -6 5 1 36.81 54.65 27.63 o -5 5 1 894.73 920.63 67.05 o -4 5 1 2.33 10.87 18.14 o -3 5 1 695.18 751.73 28.63 o -2 5 1 141.04 162.69 27.34 o -1 5 1 3787.93 3880.76 62.69 o 0 5 1 1244.97 1312.57 35.28 o 1 5 1 958.15 993.24 28.88 o 2 5 1 292.95 303.27 19.38 o 3 5 1 3764.28 3741.39 82.95 o 4 5 1 154.87 218.43 27.06 o 5 5 1 299.79 345.50 33.48 o 6 5 1 0.21 -6.71 24.20 o 7 5 1 231.02 230.45 47.25 o -6 6 1 424.04 373.78 39.95 o -5 6 1 12.85 3.20 16.70 o -4 6 1 559.91 558.90 40.51 o -3 6 1 6.37 12.33 12.21 o -2 6 1 1378.83 1399.22 39.39 o -1 6 1 524.13 597.67 26.84 o 0 6 1 1032.11 1043.20 41.87 o 1 6 1 22.81 32.63 11.75 o 2 6 1 1036.18 1022.89 44.18 o 3 6 1 886.53 987.98 46.41 o 4 6 1 1275.04 1254.37 53.84 o 5 6 1 75.50 143.22 37.71 o 6 6 1 219.40 151.27 42.76 o 7 6 1 10.66 5.32 33.55 o -6 7 1 28.92 36.45 21.32 o -5 7 1 777.71 716.17 79.78 o -4 7 1 0.49 27.53 17.00 o -3 7 1 255.02 257.44 34.13 o -2 7 1 203.49 195.28 31.53 o -1 7 1 1162.74 1155.67 49.38 o 0 7 1 398.61 447.81 26.26 o 1 7 1 383.79 412.80 42.46 o 2 7 1 197.72 205.81 29.04 o 3 7 1 320.56 294.94 33.21 o 4 7 1 248.40 297.82 50.30 o 5 7 1 425.53 384.63 60.39 o 6 7 1 18.31 68.58 35.63 o -5 8 1 84.26 85.99 72.28 o -4 8 1 366.45 321.05 36.68 o -3 8 1 14.42 17.45 19.27 o -2 8 1 575.61 688.01 51.43 o -1 8 1 597.75 664.39 33.89 o 0 8 1 533.11 583.36 57.47 o 1 8 1 226.10 240.74 30.37 o 2 8 1 186.31 217.24 30.58 o 3 8 1 193.89 199.35 42.30 o 4 8 1 374.00 442.52 65.02 o 5 8 1 85.91 100.05 39.33 o -4 9 1 33.89 -2.32 21.59 o -3 9 1 114.52 111.25 33.64 o -2 9 1 76.26 65.51 33.50 o -1 9 1 320.26 392.99 38.56 o 0 9 1 165.90 156.62 28.17 o 1 9 1 87.69 99.53 50.72 o 2 9 1 4.32 -0.79 25.36 o 3 9 1 318.03 384.96 60.53 o 4 9 1 108.58 122.86 46.41 o -1 10 1 103.78 97.67 27.36 o 0 10 1 42.60 40.03 31.05 o 1 10 1 37.09 18.93 28.27 o 2 10 1 121.54 108.47 39.75 o -1 -10 2 49.49 54.36 36.51 o 0 -10 2 331.78 353.29 69.57 o 1 -10 2 31.48 22.60 23.50 o -3 -9 2 245.54 227.68 38.01 o -2 -9 2 16.38 1.70 21.18 o -1 -9 2 336.78 363.49 65.20 o 0 -9 2 3.28 -18.13 17.51 o 1 -9 2 248.47 227.14 57.70 o 2 -9 2 1.29 7.41 19.57 o 3 -9 2 288.44 289.56 38.87 o -5 -8 2 10.92 -2.81 26.51 o -4 -8 2 383.46 345.69 42.86 o -3 -8 2 42.38 35.56 41.30 o -2 -8 2 514.50 574.16 44.46 o -1 -8 2 20.84 23.24 19.19 o 0 -8 2 763.67 678.88 43.23 o 1 -8 2 92.00 124.73 25.70 o 2 -8 2 297.68 351.65 36.93 o 3 -8 2 22.77 30.84 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