#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181106 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218688.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_2218688_Fobs loop_ _publ_author_name 'Zhang, Rui-Hong' 'Lu, Li-Ping' 'Li, Ming-Xia' 'Zhu, Miao-Li' _publ_section_title ; Poly[\m-aqua-diaqua(\m~3~-N'-carboxymethylethylenediamine-N,N,N'-triacetato)oxidopotassium(I)vanadium(IV)] ; _journal_coeditor_code FJ2120 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m897 _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 96.150 _cell_angle_gamma 90.000 _cell_length_a 6.6701 _cell_length_b 13.6179 _cell_length_c 18.6929 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file fj2120Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab8019p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.44 _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 8876.95 7491.88 219.04 o 2 0 0 3792.52 4212.17 134.05 o 3 0 0 1114.20 1050.97 43.19 o 4 0 0 598.70 655.73 34.55 o 5 0 0 6553.28 6801.94 227.68 o 6 0 0 184.15 186.91 25.91 o 7 0 0 104.99 91.21 23.15 o 1 1 0 45.61 53.79 2.59 o 2 1 0 6198.04 6394.65 141.20 o 3 1 0 4350.26 4637.23 107.61 o 4 1 0 1886.07 1975.21 54.35 o 5 1 0 308.56 272.87 25.22 o 6 1 0 57.25 55.28 17.97 o 7 1 0 52.36 31.20 13.31 o 0 2 0 7308.79 7214.70 447.75 o 1 2 0 7963.18 8623.52 128.40 o 2 2 0 2622.55 2560.96 48.28 o 3 2 0 50.47 27.95 6.39 o 4 2 0 2119.83 2109.61 57.64 o 5 2 0 327.44 277.07 18.66 o 6 2 0 26.36 48.39 10.82 o 7 2 0 23.86 15.06 11.70 o 1 3 0 152.93 161.20 6.59 o 2 3 0 3607.06 3791.61 69.77 o 3 3 0 522.23 509.32 18.01 o 4 3 0 547.87 573.51 17.22 o 5 3 0 803.27 780.90 31.01 o 6 3 0 182.88 179.85 36.28 o 7 3 0 242.87 229.74 21.59 o 0 4 0 26274.38 28141.34 585.14 o 1 4 0 20.96 29.12 3.21 o 2 4 0 12155.72 13043.32 227.23 o 3 4 0 2688.10 2648.45 52.88 o 4 4 0 154.79 157.46 9.27 o 5 4 0 81.08 80.06 12.21 o 6 4 0 10.72 5.47 8.78 o 7 4 0 1.48 17.45 10.26 o 1 5 0 7974.09 8530.61 129.78 o 2 5 0 14198.48 15547.71 270.63 o 3 5 0 403.13 357.17 12.84 o 4 5 0 46.66 55.96 10.18 o 5 5 0 189.64 190.23 16.67 o 6 5 0 1607.14 1703.25 62.19 o 7 5 0 1143.48 1083.01 65.64 o 0 6 0 1103.12 1012.39 29.19 o 1 6 0 30.20 25.77 5.24 o 2 6 0 2592.63 2802.76 55.77 o 3 6 0 16.44 26.52 8.24 o 4 6 0 34.41 48.01 7.65 o 5 6 0 1567.52 1548.37 94.15 o 6 6 0 0.44 0.03 9.40 o 7 6 0 44.46 57.33 14.77 o 1 7 0 1089.82 1112.05 23.08 o 2 7 0 1204.51 1216.40 29.35 o 3 7 0 2403.67 2434.71 51.67 o 4 7 0 2977.45 3032.25 63.51 o 5 7 0 523.27 525.79 26.73 o 6 7 0 633.37 643.78 32.07 o 7 7 0 87.89 94.49 30.92 o 0 8 0 1536.86 1521.37 42.38 o 1 8 0 425.48 407.37 12.63 o 2 8 0 677.29 643.28 19.84 o 3 8 0 245.14 232.12 12.53 o 4 8 0 298.80 324.05 26.79 o 5 8 0 18.13 18.29 14.16 o 6 8 0 33.13 43.97 21.77 o 1 9 0 548.17 493.26 20.97 o 2 9 0 7.75 13.94 5.04 o 3 9 0 164.34 169.31 11.94 o 4 9 0 2566.78 2724.73 60.42 o 5 9 0 756.96 810.93 35.79 o 6 9 0 77.88 89.75 17.54 o 0 10 0 288.39 267.89 17.10 o 1 10 0 2517.77 2519.26 47.23 o 2 10 0 72.79 75.38 9.22 o 3 10 0 89.22 85.11 10.01 o 4 10 0 18.05 28.60 8.20 o 5 10 0 20.85 25.47 11.60 o 6 10 0 72.64 89.66 19.52 o 1 11 0 1.70 5.29 5.33 o 2 11 0 4.51 1.90 6.53 o 3 11 0 116.82 123.62 12.01 o 4 11 0 41.55 33.84 9.42 o 5 11 0 300.78 316.16 25.70 o 0 12 0 103.85 122.00 14.14 o 1 12 0 1994.51 1839.74 39.12 o 2 12 0 600.74 606.21 22.79 o 3 12 0 181.04 198.02 14.77 o 4 12 0 272.40 280.19 23.32 o 5 12 0 36.36 44.93 15.61 o 1 13 0 1.30 4.18 5.87 o 2 13 0 9.32 10.65 8.07 o 3 13 0 92.84 94.87 12.29 o 4 13 0 43.29 43.06 14.41 o 0 14 0 16.27 33.76 11.60 o 1 14 0 153.41 170.98 12.55 o 2 14 0 312.72 322.51 18.86 o 3 14 0 195.17 228.16 17.17 o 1 15 0 3.98 10.84 7.70 o 2 15 0 85.44 85.37 12.93 o 0 16 0 414.53 404.80 28.45 o 1 16 0 225.73 240.13 18.89 o -7 1 1 679.80 642.21 46.30 o -6 1 1 2397.61 2256.48 67.06 o -5 1 1 2274.18 2206.87 62.53 o -4 1 1 893.65 883.93 30.51 o -3 1 1 6449.86 7446.98 115.15 o -2 1 1 5623.30 6108.62 93.57 o -1 1 1 9851.80 10165.92 150.55 o 1 1 1 6165.97 6514.33 140.47 o 2 1 1 3376.12 3283.61 75.73 o 3 1 1 1277.77 1134.04 33.09 o 4 1 1 402.10 368.62 35.59 o 5 1 1 1691.87 1610.87 49.58 o 6 1 1 196.93 190.35 27.81 o 7 1 1 1563.03 1455.07 53.50 o -7 2 1 311.76 327.06 74.11 o -6 2 1 917.34 878.69 66.68 o -5 2 1 536.58 518.72 24.28 o -4 2 1 1629.67 1640.66 35.77 o -3 2 1 1688.25 1763.69 37.30 o -2 2 1 1423.08 1504.28 23.15 o -1 2 1 18.08 14.81 1.48 o 0 2 1 212.61 229.45 4.47 o 1 2 1 13613.32 14134.20 242.62 o 2 2 1 2170.16 2248.85 54.35 o 3 2 1 2607.60 2810.29 69.36 o 4 2 1 1520.13 1651.87 65.47 o 5 2 1 173.61 177.76 15.44 o 6 2 1 2.50 0.00 8.12 o 7 2 1 28.41 27.01 12.78 o -7 3 1 646.87 646.73 32.82 o -6 3 1 161.88 148.13 15.86 o -5 3 1 883.32 828.74 32.24 o -4 3 1 97.18 72.52 10.19 o -3 3 1 6368.86 6746.53 104.90 o -2 3 1 1306.05 1275.14 20.43 o -1 3 1 10274.25 10781.15 142.91 o 0 3 1 49.44 43.19 2.49 o 1 3 1 7.62 12.37 4.17 o 2 3 1 1016.15 1041.19 23.08 o 3 3 1 147.05 114.78 9.59 o 4 3 1 1953.20 1963.82 54.68 o 5 3 1 795.79 744.31 33.34 o 6 3 1 733.43 721.41 32.11 o 7 3 1 285.57 303.56 75.14 o -7 4 1 1.14 2.56 10.35 o -6 4 1 688.70 666.10 30.95 o -5 4 1 1527.83 1515.76 48.70 o -4 4 1 6018.76 5727.69 212.51 o -3 4 1 512.50 439.28 12.00 o -2 4 1 1288.15 1369.79 21.95 o -1 4 1 3887.19 4181.71 52.50 o 0 4 1 942.63 820.98 13.69 o 1 4 1 17542.56 18265.31 270.13 o 2 4 1 195.64 221.73 9.04 o 3 4 1 193.86 165.05 18.46 o 4 4 1 647.36 614.12 18.90 o 5 4 1 52.02 58.21 10.50 o 6 4 1 440.70 417.90 25.05 o 7 4 1 70.72 91.71 15.54 o -7 5 1 69.44 90.19 29.71 o -6 5 1 0.50 16.80 10.21 o -5 5 1 655.44 619.74 28.08 o -4 5 1 411.05 415.50 14.94 o -3 5 1 2358.33 2638.94 53.32 o -2 5 1 1716.59 1853.47 29.35 o -1 5 1 746.38 730.07 13.62 o 0 5 1 12186.91 12802.97 170.18 o 1 5 1 744.70 789.78 16.61 o 2 5 1 1312.78 1383.43 30.60 o 3 5 1 6635.79 6974.71 127.31 o 4 5 1 4.99 9.19 4.98 o 5 5 1 1336.45 1268.17 61.50 o 6 5 1 166.19 179.71 23.32 o 7 5 1 291.08 283.65 33.34 o -7 6 1 0.00 8.81 10.72 o -6 6 1 63.94 69.72 14.17 o -5 6 1 2108.16 2170.96 64.57 o -4 6 1 7273.74 7778.73 143.07 o -3 6 1 5274.17 5289.61 99.30 o -2 6 1 307.40 297.62 9.90 o -1 6 1 23.03 47.62 3.76 o 0 6 1 1173.44 1023.92 20.72 o 1 6 1 3683.82 3510.68 57.67 o 2 6 1 3138.72 2843.39 56.64 o 3 6 1 0.57 7.46 4.14 o 4 6 1 88.23 80.55 11.57 o 5 6 1 170.19 155.42 28.33 o 6 6 1 81.72 100.48 35.41 o 7 6 1 0.69 0.69 11.02 o -7 7 1 3.46 9.16 12.10 o -6 7 1 1170.50 1235.57 46.95 o -5 7 1 372.44 386.06 35.41 o -4 7 1 663.71 656.94 34.73 o -3 7 1 180.65 206.12 16.91 o -2 7 1 84.88 100.57 6.69 o -1 7 1 2018.11 2108.93 38.03 o 0 7 1 1081.65 1057.99 22.06 o 1 7 1 1101.12 1117.93 23.26 o 2 7 1 88.44 78.53 6.94 o 3 7 1 258.41 285.97 12.67 o 4 7 1 341.27 337.59 14.95 o 5 7 1 43.96 25.96 10.61 o 6 7 1 13.37 10.24 10.37 o 7 7 1 64.48 72.50 17.05 o -6 8 1 50.17 64.64 14.61 o -5 8 1 297.55 299.71 21.86 o -4 8 1 62.66 77.98 9.59 o -3 8 1 1986.93 1978.95 44.65 o -2 8 1 4586.16 4677.85 77.29 o -1 8 1 978.96 864.39 20.11 o 0 8 1 655.37 561.65 15.16 o 1 8 1 55.25 46.75 5.27 o 2 8 1 311.09 324.07 14.09 o 3 8 1 2046.11 2092.97 47.05 o 4 8 1 3334.33 3370.10 70.63 o 5 8 1 239.86 267.11 36.79 o 6 8 1 11.59 26.41 12.19 o -6 9 1 57.74 53.57 14.50 o -5 9 1 441.13 468.12 27.00 o -4 9 1 66.92 66.28 13.02 o -3 9 1 85.15 85.29 9.49 o -2 9 1 1190.68 1163.82 26.13 o -1 9 1 453.64 436.03 14.76 o 0 9 1 44.65 32.69 5.44 o 1 9 1 403.49 356.63 16.95 o 2 9 1 209.71 186.83 11.67 o 3 9 1 495.03 541.13 20.33 o 4 9 1 61.71 78.00 9.81 o 5 9 1 74.38 77.92 15.00 o 6 9 1 39.24 42.13 27.64 o -6 10 1 96.21 143.27 24.88 o -5 10 1 98.77 122.64 17.07 o -4 10 1 2.90 16.30 10.67 o -3 10 1 109.64 114.93 11.21 o -2 10 1 2390.44 2436.65 53.17 o -1 10 1 3368.59 3327.89 59.19 o 0 10 1 598.05 539.91 16.27 o 1 10 1 817.78 769.84 20.46 o 2 10 1 609.20 609.77 21.12 o 3 10 1 88.51 93.24 10.11 o 4 10 1 605.96 577.02 22.15 o 5 10 1 45.19 53.84 13.67 o 6 10 1 112.43 145.90 43.88 o -5 11 1 267.15 271.79 23.66 o -4 11 1 8.88 3.20 10.29 o -3 11 1 316.41 301.96 16.51 o -2 11 1 431.21 407.20 21.89 o -1 11 1 113.21 94.88 8.74 o 0 11 1 349.29 343.86 13.73 o 1 11 1 46.12 43.57 6.96 o 2 11 1 265.19 245.86 14.80 o 3 11 1 988.64 955.64 29.36 o 4 11 1 442.89 403.85 27.52 o 5 11 1 6.36 16.24 12.12 o -5 12 1 158.02 146.73 20.31 o -4 12 1 706.31 813.11 71.34 o -3 12 1 201.22 205.20 14.71 o -2 12 1 915.14 899.20 26.33 o -1 12 1 242.37 239.60 12.95 o 0 12 1 1367.59 1292.72 30.49 o 1 12 1 2081.22 1967.31 41.64 o 2 12 1 1658.50 1610.19 41.91 o 3 12 1 0.60 4.74 6.96 o 4 12 1 315.70 306.47 18.26 o 5 12 1 56.88 55.28 16.46 o -4 13 1 126.33 143.88 19.33 o -3 13 1 152.95 143.00 14.07 o -2 13 1 301.35 317.84 15.52 o -1 13 1 359.11 351.20 15.89 o 0 13 1 447.34 421.83 16.50 o 1 13 1 168.43 173.41 11.86 o 2 13 1 11.54 14.84 8.39 o 3 13 1 0.33 20.93 18.04 o 4 13 1 151.26 167.79 15.73 o -3 14 1 228.23 258.92 17.94 o -2 14 1 55.07 65.16 14.93 o -1 14 1 235.31 254.53 14.55 o 0 14 1 860.74 741.61 23.14 o 1 14 1 43.62 33.03 9.02 o 2 14 1 112.06 102.10 12.86 o 3 14 1 178.38 221.20 17.23 o -2 15 1 311.05 345.11 25.33 o -1 15 1 22.89 28.91 8.38 o 0 15 1 14.32 25.42 8.49 o 1 15 1 79.32 96.63 16.64 o 2 15 1 20.85 19.11 9.86 o -1 16 1 178.47 184.38 14.92 o 0 16 1 78.56 83.16 12.17 o 1 16 1 147.54 180.20 17.11 o -7 0 2 124.72 105.72 24.88 o -6 0 2 18.94 4.49 14.51 o -5 0 2 68.02 70.82 14.51 o -4 0 2 7271.85 7605.54 169.29 o -3 0 2 5322.70 4907.29 110.56 o -2 0 2 128.47 100.88 6.91 o 1 0 2 579.31 698.57 25.91 o 2 0 2 6342.97 6061.91 188.98 o 3 0 2 1004.76 905.52 40.42 o 4 0 2 72.83 68.75 13.82 o 5 0 2 5737.78 5763.75 196.93 o 6 0 2 46.79 48.02 15.89 o 7 0 2 486.03 497.85 41.80 o -7 1 2 303.18 289.11 23.93 o -6 1 2 603.40 538.85 27.22 o -5 1 2 7.28 8.73 7.42 o -4 1 2 25.09 29.86 4.42 o -3 1 2 749.45 805.99 17.59 o -2 1 2 134.25 118.37 4.12 o -1 1 2 193.79 212.83 5.70 o 0 1 2 8.64 11.52 1.41 o 1 1 2 42.08 55.60 3.98 o 2 1 2 284.38 200.89 9.84 o 3 1 2 48.15 56.02 6.83 o 4 1 2 436.21 408.18 18.79 o 5 1 2 664.80 665.44 27.71 o 6 1 2 14.67 18.70 19.52 o 7 1 2 423.17 452.77 29.06 o -7 2 2 114.57 116.49 17.09 o -6 2 2 1.97 0.73 8.04 o -5 2 2 1944.85 1889.78 55.92 o -4 2 2 897.46 831.35 23.43 o -3 2 2 5459.32 5601.24 77.94 o -2 2 2 103.54 76.28 4.71 o -1 2 2 11137.74 12174.58 160.43 o 0 2 2 17322.18 18677.14 315.31 o 1 2 2 3084.75 3218.65 71.93 o 2 2 2 14065.21 15536.63 333.46 o 3 2 2 2.96 3.11 3.73 o 4 2 2 94.60 107.23 10.82 o 5 2 2 48.58 43.28 9.53 o 6 2 2 53.47 55.08 11.34 o 7 2 2 49.04 46.83 14.16 o -7 3 2 178.98 174.35 22.63 o -6 3 2 1009.42 985.86 38.67 o -5 3 2 144.42 155.81 21.25 o -4 3 2 786.72 777.91 18.95 o -3 3 2 13.53 16.13 3.36 o -2 3 2 257.23 278.90 10.32 o -1 3 2 488.41 446.50 7.69 o 0 3 2 2039.64 2169.49 30.62 o 1 3 2 544.86 530.75 11.00 o 2 3 2 4668.95 4710.05 106.75 o 3 3 2 1134.15 1268.47 71.52 o 4 3 2 975.67 933.47 103.30 o 5 3 2 82.51 84.26 11.72 o 6 3 2 408.84 431.49 24.58 o 7 3 2 623.13 645.71 47.68 o -7 4 2 114.78 112.07 16.61 o -6 4 2 11.29 24.94 9.29 o -5 4 2 515.11 476.58 57.52 o -4 4 2 12.48 19.65 5.58 o -3 4 2 2.67 9.90 2.71 o -2 4 2 5141.48 5442.24 68.32 o -1 4 2 6.81 25.27 1.95 o 0 4 2 1160.35 1055.01 15.11 o 1 4 2 2472.93 2408.70 39.03 o 2 4 2 22.02 40.34 6.98 o 3 4 2 491.30 497.78 15.49 o 4 4 2 529.06 563.70 18.17 o 5 4 2 530.27 487.78 45.43 o 6 4 2 44.83 50.73 11.96 o 7 4 2 57.83 56.49 13.07 o -7 5 2 73.84 82.43 16.44 o -6 5 2 47.42 57.08 13.07 o -5 5 2 2501.89 2430.13 69.46 o -4 5 2 2150.07 2116.98 47.55 o -3 5 2 114.24 133.61 6.00 o -2 5 2 415.02 529.57 10.42 o -1 5 2 1621.42 1494.10 21.15 o 0 5 2 2876.36 3173.58 40.91 o 1 5 2 480.64 483.68 10.64 o 2 5 2 1227.78 1179.12 27.22 o 3 5 2 1373.34 1201.61 28.91 o 4 5 2 3915.91 3997.16 78.99 o 5 5 2 961.41 928.08 35.47 o 6 5 2 142.32 144.81 17.10 o 7 5 2 34.33 31.63 12.29 o -7 6 2 18.51 33.18 13.94 o -6 6 2 829.09 794.47 35.85 o -5 6 2 5.04 0.06 7.96 o -4 6 2 135.83 160.60 18.31 o -3 6 2 5052.66 5271.60 85.07 o -2 6 2 7247.53 7651.87 95.46 o -1 6 2 173.02 202.15 9.47 o 0 6 2 1827.52 1945.91 26.78 o 1 6 2 17.95 27.95 2.97 o 2 6 2 478.51 494.27 12.18 o 3 6 2 270.71 254.56 12.36 o 4 6 2 82.74 93.44 8.79 o 5 6 2 465.52 473.76 24.48 o 6 6 2 432.77 438.24 26.44 o 7 6 2 304.68 289.15 24.43 o -7 7 2 99.90 165.06 24.36 o -6 7 2 452.03 454.14 27.30 o -5 7 2 987.05 974.66 37.92 o -4 7 2 857.58 888.74 33.78 o -3 7 2 215.06 228.92 9.76 o -2 7 2 52.50 46.90 5.39 o -1 7 2 823.16 890.46 17.05 o 0 7 2 16.51 27.64 3.24 o 1 7 2 1993.07 1983.10 42.05 o 2 7 2 828.96 781.03 21.62 o 3 7 2 3082.24 3013.91 62.17 o 4 7 2 544.21 559.96 25.47 o 5 7 2 784.55 804.38 44.40 o 6 7 2 101.50 123.84 20.04 o 7 7 2 5.22 0.00 11.70 o -6 8 2 64.51 69.81 15.02 o -5 8 2 546.40 537.95 27.91 o -4 8 2 0.29 7.50 8.18 o -3 8 2 1078.47 1113.98 29.56 o -2 8 2 18.65 31.33 4.27 o -1 8 2 2.72 6.22 4.99 o 0 8 2 18.05 20.25 4.24 o 1 8 2 0.12 4.97 5.18 o 2 8 2 245.11 237.05 11.60 o 3 8 2 118.09 128.51 10.07 o 4 8 2 15.03 31.39 9.92 o 5 8 2 88.28 79.17 14.34 o 6 8 2 73.60 86.91 15.88 o -6 9 2 339.90 381.76 28.33 o -5 9 2 54.00 45.54 13.23 o -4 9 2 0.06 9.56 9.98 o -3 9 2 10.49 20.43 6.57 o -2 9 2 15.32 22.15 6.28 o -1 9 2 1.04 10.58 4.49 o 0 9 2 3350.67 3013.50 96.39 o 1 9 2 3711.15 3551.17 71.30 o 2 9 2 1178.38 1063.43 37.86 o 3 9 2 921.60 908.11 35.22 o 4 9 2 532.45 474.00 19.37 o 5 9 2 620.34 579.11 64.61 o 6 9 2 574.53 641.92 42.84 o -6 10 2 5.67 0.00 12.86 o -5 10 2 144.19 141.02 18.24 o -4 10 2 79.23 107.62 16.24 o -3 10 2 4084.04 4050.58 93.06 o -2 10 2 2607.40 2567.99 48.30 o -1 10 2 174.16 154.85 13.24 o 0 10 2 110.64 89.02 8.05 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