#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201727.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_2201727_Fobs loop_ _publ_author_name 'Wu, Zhi-Yong' 'Xu, Duan-Jun' 'Wu, Jing-Yun' 'Chiang, Michael Y.' _publ_section_title ; Redetermination of catena-poly[diaqua(oxydiacetato-O,O',O'')cobalt(II) monohydrate] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m634 _journal_page_last m635 _journal_volume 58 _journal_year 2002 _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 91.529 _cell_angle_gamma 90.000 _cell_length_a 7.1220 _cell_length_b 10.3935 _cell_length_c 11.1259 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ya6138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xu43 (pz-8) 8/31/2002' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.71 _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 2 0 0 633.14 650.90 24.22 o 4 0 0 7.01 17.88 1.67 o 6 0 0 3228.04 3154.33 115.61 o 8 0 0 710.81 725.59 32.90 o 1 1 0 6028.74 5911.18 207.94 o 2 1 0 1907.28 1912.31 68.34 o 3 1 0 52.93 62.39 4.10 o 4 1 0 4912.00 4969.82 177.00 o 5 1 0 139.67 131.03 8.07 o 6 1 0 138.61 140.09 9.22 o 7 1 0 960.80 947.39 39.62 o 8 1 0 308.11 325.92 18.59 o 0 2 0 3322.66 3319.42 117.19 o 1 2 0 14.76 29.34 1.76 o 2 2 0 569.74 596.44 22.41 o 3 2 0 71.83 39.24 2.66 o 4 2 0 347.66 382.29 16.17 o 5 2 0 1269.87 1208.35 46.18 o 6 2 0 21.25 26.56 2.77 o 7 2 0 90.34 81.91 5.93 o 8 2 0 11.01 14.98 2.99 o 1 3 0 316.38 403.37 15.58 o 2 3 0 846.13 814.09 30.33 o 3 3 0 154.42 170.57 8.24 o 4 3 0 1352.87 1341.53 50.06 o 5 3 0 68.78 77.24 4.90 o 6 3 0 297.24 306.37 15.53 o 7 3 0 136.07 133.66 9.71 o 8 3 0 150.00 157.61 9.38 o 0 4 0 20810.67 20157.21 708.28 o 1 4 0 24.38 15.75 1.31 o 2 4 0 834.54 836.84 31.46 o 3 4 0 380.70 362.56 15.32 o 4 4 0 273.69 274.37 12.87 o 5 4 0 492.91 520.47 22.44 o 6 4 0 1450.74 1389.37 53.91 o 7 4 0 333.72 337.37 17.55 o 8 4 0 361.87 378.75 20.36 o 1 5 0 19218.57 19249.32 677.04 o 2 5 0 633.49 643.72 25.12 o 3 5 0 0.60 0.08 1.82 o 4 5 0 317.49 298.72 14.08 o 5 5 0 30.73 33.93 2.76 o 6 5 0 3.43 0.91 3.23 o 7 5 0 1862.20 1803.80 69.95 o 8 5 0 24.27 21.29 3.18 o 0 6 0 4233.04 4394.37 156.75 o 1 6 0 369.53 323.19 14.07 o 2 6 0 890.20 887.12 34.20 o 3 6 0 1435.90 1442.86 54.13 o 4 6 0 94.70 95.60 7.17 o 5 6 0 800.14 831.96 33.96 o 6 6 0 419.69 423.05 20.62 o 7 6 0 150.58 163.14 11.77 o 1 7 0 60.05 68.25 4.18 o 2 7 0 900.64 874.40 34.40 o 3 7 0 0.89 -0.49 2.45 o 4 7 0 1122.45 1120.77 44.04 o 5 7 0 194.83 181.19 11.25 o 6 7 0 269.33 269.06 15.26 o 7 7 0 82.94 83.28 5.66 o 0 8 0 252.30 269.85 13.22 o 1 8 0 210.85 198.71 10.65 o 2 8 0 144.01 146.79 9.17 o 3 8 0 154.57 159.84 9.66 o 4 8 0 65.65 62.84 4.41 o 5 8 0 566.58 611.08 27.11 o 6 8 0 298.43 290.07 16.29 o 1 9 0 1710.59 1708.35 64.68 o 2 9 0 9.06 16.87 2.42 o 3 9 0 20.71 23.95 2.65 o 4 9 0 70.55 60.80 4.07 o 5 9 0 365.31 342.63 18.34 o 6 9 0 3.85 1.37 5.46 o 0 10 0 5820.74 5677.81 204.57 o 1 10 0 515.22 471.62 21.98 o 2 10 0 601.05 604.99 27.02 o 3 10 0 174.33 179.37 11.56 o 4 10 0 0.82 -0.34 4.92 o 5 10 0 168.75 169.54 12.60 o 1 11 0 439.08 402.15 20.31 o 2 11 0 799.64 761.60 33.35 o 3 11 0 0.35 -1.73 5.06 o 4 11 0 486.09 465.63 23.32 o 0 12 0 26.93 23.22 3.13 o 1 12 0 59.90 71.98 5.16 o 2 12 0 32.01 25.71 3.25 o 3 12 0 432.70 417.73 21.74 o -7 0 1 48.72 34.70 3.47 o -5 0 1 1235.86 1127.49 43.34 o -3 0 1 10251.76 10165.25 358.24 o -1 0 1 190.96 211.63 8.24 o 1 0 1 10370.17 9591.11 337.02 o 3 0 1 839.12 704.79 26.86 o 5 0 1 1446.88 1448.55 54.72 o 7 0 1 798.43 755.62 32.62 o -8 1 1 70.99 74.52 5.42 o -7 1 1 136.73 120.71 7.70 o -6 1 1 625.56 635.02 26.95 o -5 1 1 37.99 34.41 2.41 o -4 1 1 2360.03 2311.93 83.73 o -3 1 1 3595.92 3708.21 131.94 o -2 1 1 7174.69 7189.03 253.40 o -1 1 1 3086.60 2902.72 102.64 o 0 1 1 1877.21 1901.08 47.54 o 1 1 1 6912.89 6689.59 235.36 o 2 1 1 501.26 479.11 18.23 o 3 1 1 530.39 617.46 23.75 o 4 1 1 2545.32 2532.86 91.68 o 5 1 1 308.50 278.00 13.41 o 6 1 1 59.66 64.01 4.29 o 7 1 1 16.88 19.33 2.72 o 8 1 1 455.63 480.81 23.86 o -8 2 1 965.39 944.56 40.31 o -7 2 1 27.02 28.92 2.79 o -6 2 1 57.51 56.23 3.89 o -5 2 1 395.55 411.43 18.02 o -4 2 1 216.56 216.53 10.35 o -3 2 1 3264.49 3460.32 123.40 o -2 2 1 3178.01 3040.47 108.14 o -1 2 1 0.13 15.25 1.14 o 0 2 1 5920.14 5914.99 147.27 o 1 2 1 186.21 182.02 7.57 o 2 2 1 573.47 556.34 21.11 o 3 2 1 1142.07 1207.54 44.54 o 4 2 1 578.91 561.83 22.58 o 5 2 1 0.71 2.49 3.46 o 6 2 1 2347.12 2263.35 84.35 o 7 2 1 264.55 262.40 15.08 o 8 2 1 360.88 337.67 18.51 o -8 3 1 29.77 39.38 3.49 o -7 3 1 1677.21 1719.16 66.22 o -6 3 1 725.68 705.90 29.77 o -5 3 1 436.36 460.29 19.96 o -4 3 1 504.72 517.49 21.14 o -3 3 1 215.67 189.68 8.96 o -2 3 1 3309.40 3339.37 118.90 o -1 3 1 13615.49 13099.72 460.68 o 0 3 1 93.23 115.64 3.89 o 1 3 1 2018.36 2025.14 72.46 o 2 3 1 764.43 804.37 30.05 o 3 3 1 773.44 793.05 30.19 o 4 3 1 914.79 902.18 34.64 o 5 3 1 1784.13 1772.86 66.15 o 6 3 1 12.03 17.55 2.38 o 7 3 1 854.67 861.86 36.43 o 8 3 1 136.38 141.96 8.75 o -8 4 1 61.96 63.81 4.45 o -7 4 1 42.30 39.62 3.46 o -6 4 1 3.91 6.45 1.99 o -5 4 1 2051.00 2082.04 77.19 o -4 4 1 1253.39 1340.42 50.36 o -3 4 1 8097.11 8272.26 292.68 o -2 4 1 257.88 244.95 10.72 o -1 4 1 122.55 166.06 7.76 o 0 4 1 845.03 843.77 22.17 o 1 4 1 3314.12 3424.81 121.91 o 2 4 1 1045.00 1217.89 44.88 o 3 4 1 1977.90 1914.66 69.82 o 4 4 1 38.28 52.24 3.60 o 5 4 1 629.63 593.77 25.07 o 6 4 1 31.78 34.32 3.06 o 7 4 1 978.54 1012.80 41.76 o 8 4 1 231.60 215.23 13.99 o -8 5 1 49.02 42.98 3.82 o -7 5 1 176.01 155.57 11.31 o -6 5 1 66.16 59.72 4.32 o -5 5 1 0.21 0.04 3.51 o -4 5 1 1794.60 1858.98 68.96 o -3 5 1 98.78 86.84 5.89 o -2 5 1 2108.35 2095.31 76.08 o -1 5 1 554.40 605.37 23.55 o 0 5 1 1519.07 1594.36 41.09 o 1 5 1 0.32 2.75 1.66 o 2 5 1 630.27 568.42 22.51 o 3 5 1 341.93 359.88 15.50 o 4 5 1 1716.60 1707.37 63.70 o 5 5 1 83.10 90.99 5.49 o 6 5 1 9.36 3.21 4.50 o 7 5 1 1.75 5.53 4.96 o 8 5 1 409.46 397.01 21.02 o -7 6 1 0.59 0.66 4.81 o -6 6 1 122.65 139.32 9.63 o -5 6 1 326.33 336.81 16.63 o -4 6 1 31.39 40.19 2.86 o -3 6 1 3312.07 3398.12 122.74 o -2 6 1 2361.79 2412.50 87.70 o -1 6 1 654.36 711.31 27.77 o 0 6 1 2252.79 2229.05 57.19 o 1 6 1 1032.64 1072.46 40.42 o 2 6 1 2652.66 2774.96 100.41 o 3 6 1 1695.10 1714.13 63.70 o 4 6 1 104.22 107.98 7.64 o 5 6 1 139.69 132.98 9.59 o 6 6 1 225.92 222.40 13.53 o 7 6 1 282.91 275.68 16.07 o -7 7 1 838.86 858.36 37.41 o -6 7 1 1.76 -0.08 4.42 o -5 7 1 5.01 -4.86 5.08 o -4 7 1 575.62 564.84 24.44 o -3 7 1 115.49 130.65 8.35 o -2 7 1 0.54 5.34 3.08 o -1 7 1 5443.12 5513.96 196.77 o 0 7 1 254.40 259.97 8.81 o 1 7 1 1428.08 1442.53 53.98 o 2 7 1 99.37 88.80 6.46 o 3 7 1 6.36 12.48 1.99 o 4 7 1 29.22 28.76 2.77 o 5 7 1 1838.82 1784.38 68.08 o 6 7 1 242.82 223.37 13.72 o 7 7 1 689.64 715.43 32.06 o -6 8 1 58.38 50.86 4.03 o -5 8 1 519.94 527.45 24.38 o -4 8 1 990.54 954.53 38.89 o -3 8 1 806.99 825.86 33.79 o -2 8 1 95.08 107.96 7.72 o -1 8 1 99.52 111.38 7.50 o 0 8 1 2492.73 2520.68 65.34 o 1 8 1 737.26 755.51 30.49 o 2 8 1 456.35 459.12 20.36 o 3 8 1 574.06 572.06 24.96 o 4 8 1 87.73 93.46 6.03 o 5 8 1 187.47 195.23 12.27 o 6 8 1 345.35 351.79 18.82 o -6 9 1 251.52 244.92 15.25 o -5 9 1 39.93 39.06 3.46 o -4 9 1 2242.93 2194.29 83.25 o -3 9 1 119.65 132.48 9.23 o -2 9 1 390.31 353.49 17.25 o -1 9 1 11.39 11.58 2.10 o 0 9 1 1204.75 1189.14 32.81 o 1 9 1 741.89 771.78 31.54 o 2 9 1 163.46 173.23 10.40 o 3 9 1 33.87 37.06 3.04 o 4 9 1 1435.80 1396.68 55.20 o 5 9 1 27.94 23.15 3.18 o 6 9 1 79.99 89.50 6.50 o -5 10 1 149.64 186.66 12.80 o -4 10 1 26.02 25.01 2.98 o -3 10 1 1569.26 1513.87 59.27 o -2 10 1 75.12 74.20 4.82 o -1 10 1 28.20 28.24 2.76 o 0 10 1 912.10 887.39 25.93 o 1 10 1 497.33 501.76 23.00 o 2 10 1 150.59 155.08 10.34 o 3 10 1 1304.53 1273.66 51.11 o 4 10 1 66.30 65.03 4.57 o 5 10 1 181.27 181.11 12.52 o -4 11 1 68.91 67.04 5.02 o -3 11 1 155.26 164.58 11.77 o -2 11 1 323.49 310.24 17.18 o -1 11 1 1675.83 1626.94 63.58 o 0 11 1 28.64 24.74 2.17 o 1 11 1 1212.37 1178.57 47.63 o 2 11 1 140.95 160.83 11.47 o 3 11 1 34.60 44.87 3.60 o 4 11 1 39.29 45.35 3.83 o -3 12 1 33.63 35.69 3.67 o -2 12 1 475.01 464.28 23.60 o -1 12 1 30.62 33.90 3.28 o 0 12 1 582.43 584.17 19.44 o 1 12 1 4.18 1.88 4.67 o 2 12 1 39.36 32.93 3.34 o 3 12 1 81.01 94.37 6.21 o -8 0 2 1089.62 1016.20 43.41 o -6 0 2 111.38 118.09 8.39 o -4 0 2 2990.56 3047.97 109.68 o -2 0 2 8153.07 7686.77 271.04 o 0 0 2 11222.23 10338.35 258.04 o 2 0 2 245.52 273.33 11.28 o 4 0 2 4499.26 4543.65 162.40 o 6 0 2 1163.97 1208.55 47.33 o 8 0 2 18.60 14.86 3.39 o -8 1 2 395.74 392.28 20.69 o -7 1 2 592.25 542.23 24.56 o -6 1 2 4.40 4.50 3.97 o -5 1 2 15.35 16.29 1.89 o -4 1 2 369.56 313.06 14.03 o -3 1 2 4436.06 4437.57 157.87 o -2 1 2 9.45 20.21 1.52 o -1 1 2 7465.91 6921.67 243.82 o 0 1 2 4683.34 4615.49 136.03 o 1 1 2 529.99 568.67 21.13 o 2 1 2 968.12 1006.95 36.95 o 3 1 2 2136.97 2099.94 75.92 o 4 1 2 2080.49 2083.24 76.11 o 5 1 2 3557.33 3477.00 125.95 o 6 1 2 285.13 307.64 15.50 o 7 1 2 316.52 301.07 16.47 o 8 1 2 20.99 28.04 3.39 o -8 2 2 1.47 -2.73 5.66 o -7 2 2 885.17 850.91 35.59 o -6 2 2 448.09 455.85 20.61 o -5 2 2 2323.81 2352.92 86.39 o -4 2 2 78.59 113.68 6.76 o -3 2 2 6119.71 6290.32 222.87 o -2 2 2 3597.70 3839.62 136.41 o -1 2 2 153.21 137.51 6.36 o 0 2 2 160.19 140.05 6.58 o 1 2 2 239.46 227.91 9.38 o 2 2 2 140.32 150.52 7.06 o 3 2 2 2049.28 1930.30 70.02 o 4 2 2 2223.04 2281.88 83.08 o 5 2 2 6.56 3.66 3.64 o 6 2 2 302.96 291.82 14.85 o 7 2 2 101.85 122.28 7.37 o 8 2 2 21.94 23.37 3.19 o -8 3 2 65.06 65.43 4.78 o -7 3 2 203.08 216.25 12.95 o -6 3 2 1164.02 1146.56 45.25 o -5 3 2 249.72 247.86 12.67 o -4 3 2 3229.85 3299.04 118.91 o -3 3 2 981.45 1075.80 40.25 o -2 3 2 6576.17 7092.66 250.67 o -1 3 2 3587.54 3714.35 131.91 o 0 3 2 732.40 712.28 18.76 o 1 3 2 4.79 8.93 1.17 o 2 3 2 1720.20 1598.94 58.06 o 3 3 2 992.93 984.88 37.09 o 4 3 2 560.65 531.09 21.91 o 5 3 2 971.36 973.67 38.31 o 6 3 2 3.91 4.13 4.27 o 7 3 2 296.02 280.86 15.41 o 8 3 2 566.50 547.15 27.13 o -8 4 2 396.45 419.87 21.80 o -7 4 2 376.95 394.71 19.62 o -6 4 2 624.30 634.63 27.52 o -5 4 2 235.01 248.51 12.92 o -4 4 2 404.25 400.78 17.52 o -3 4 2 11.58 8.99 1.39 o -2 4 2 6239.28 6256.96 221.72 o -1 4 2 1653.07 1828.37 66.16 o 0 4 2 2618.75 2573.28 65.15 o 1 4 2 314.60 371.44 15.05 o 2 4 2 639.32 721.70 27.66 o 3 4 2 31.14 39.62 2.98 o 4 4 2 4922.11 4842.93 173.38 o 5 4 2 371.88 376.13 17.59 o 6 4 2 1562.32 1567.92 60.42 o 7 4 2 47.99 41.86 3.61 o 8 4 2 80.15 76.25 5.65 o -8 5 2 23.49 25.06 3.40 o -7 5 2 580.51 551.54 25.63 o -6 5 2 0.78 3.91 4.53 o -5 5 2 514.57 515.04 22.56 o -4 5 2 58.21 67.16 4.47 o -3 5 2 3298.59 3343.19 120.48 o -2 5 2 235.71 237.75 11.16 o -1 5 2 4711.79 4722.58 168.07 o 0 5 2 70.08 66.19 3.30 o 1 5 2 869.51 937.85 35.29 o 2 5 2 109.89 120.33 6.93 o 3 5 2 421.66 376.93 16.42 o 4 5 2 194.20 171.15 9.80 o 5 5 2 2068.58 2058.09 77.03 o 6 5 2 0.62 1.42 4.65 o 7 5 2 40.21 40.60 3.64 o -7 6 2 388.95 368.41 19.28 o -6 6 2 283.32 267.35 15.31 o -5 6 2 74.34 81.04 5.78 o -4 6 2 99.41 114.33 8.17 o -3 6 2 1037.74 1037.78 40.10 o -2 6 2 5154.31 5305.92 189.32 o -1 6 2 3296.01 3461.93 124.40 o 0 6 2 1691.94 1708.52 44.39 o 1 6 2 287.03 231.08 11.05 o 2 6 2 30.07 30.54 2.11 o 3 6 2 1150.37 1114.27 42.86 o 4 6 2 2844.68 2844.57 104.19 o 5 6 2 7.56 -2.03 5.03 o 6 6 2 461.29 438.65 20.89 o 7 6 2 161.64 172.90 12.35 o -7 7 2 5.84 8.66 5.29 o -6 7 2 872.79 885.20 37.68 o -5 7 2 212.38 204.34 12.33 o -4 7 2 2652.25 2601.34 96.25 o -3 7 2 102.92 100.05 5.86 o -2 7 2 1063.67 1121.37 43.19 o -1 7 2 242.51 240.49 11.89 o 0 7 2 1087.89 1114.94 30.05 o 1 7 2 197.33 207.10 10.47 o 2 7 2 2151.01 2130.52 78.54 o 3 7 2 35.29 38.59 2.98 o 4 7 2 384.99 377.76 17.91 o 5 7 2 248.05 251.00 14.14 o 6 7 2 92.59 99.68 6.83 o 7 7 2 5.66 7.79 5.90 o -6 8 2 108.88 119.95 7.45 o -5 8 2 345.16 358.43 18.41 o -4 8 2 7.68 14.75 2.30 o -3 8 2 648.95 641.37 27.34 o -2 8 2 1321.88 1351.22 51.91 o -1 8 2 397.26 428.18 18.95 o 0 8 2 346.05 347.03 15.06 o 1 8 2 500.27 545.08 23.18 o 2 8 2 0.02 3.86 3.46 o 3 8 2 7.62 2.84 4.15 o 4 8 2 671.01 671.26 28.80 o 5 8 2 489.25 476.23 22.71 o 6 8 2 457.42 440.37 22.02 o -6 9 2 3.30 5.34 4.96 o -5 9 2 33.36 30.66 3.25 o -4 9 2 24.58 19.19 2.73 o -3 9 2 1685.03 1658.78 63.72 o -2 9 2 4.76 4.13 4.27 o -1 9 2 547.37 552.25 24.10 o 0 9 2 271.11 281.20 10.09 o 1 9 2 621.17 631.67 26.80 o 2 9 2 60.31 60.51 4.14 o 3 9 2 61.86 58.48 4.16 o 4 9 2 41.74 37.47 3.33 o 5 9 2 1799.00 1774.55 69.08 o 6 9 2 0.02 4.12 5.24 o -5 10 2 89.47 100.41 7.27 o -4 10 2 182.70 166.42 11.89 o -3 10 2 192.53 183.44 12.31 o -2 10 2 2712.08 2678.72 100.04 o -1 10 2 7.97 2.98 4.10 o 0 10 2 920.13 915.79 26.71 o 1 10 2 573.84 552.51 24.95 o 2 10 2 40.31 43.29 3.30 o 3 10 2 104.95 102.28 7.06 o 4 10 2 1258.39 1202.12 49.15 o 5 10 2 66.47 62.24 4.58 o -4 11 2 473.51 469.63 23.63 o -3 11 2 135.34 152.71 11.38 o -2 11 2 40.57 40.86 3.60 o -1 11 2 346.55 343.52 18.13 o 0 11 2 1215.32 1212.79 34.51 o 1 11 2 41.81 43.69 3.61 o 2 11 2 824.97 803.51 34.86 o 3 11 2 183.01 198.92 12.94 o 4 11 2 309.64 331.14 18.23 o -2 12 2 189.24 191.76 13.62 o -1 12 2 47.19 41.43 3.84 o 0 12 2 0.39 -3.65 3.65 o 1 12 2 221.48 237.23 14.51 o 2 12 2 1.10 -6.20 6.20 o -7 0 3 879.16 836.18 35.32 o -5 0 3 4447.52 4280.26 154.12 o -3 0 3 3181.58 3316.30 118.71 o -1 0 3 17.13 17.29 1.37 o 1 0 3 63861.11 56111.36 1968.42 o 3 0 3 2145.66 2024.74 73.57 o 5 0 3 83.83 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