#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180842 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017319.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_2017319_Fobs loop_ _publ_author_name 'Zhang, Qi-Ying' 'Zhang, Heng-Qiang' 'Kong, Ai-Guo' 'Yang, Qian' 'Shan, Yong-Kui' _publ_section_title ; A three-dimensional supramolecular vanadium hydroxylamide complex: poly[di-\m~2~-aqua-bis(hydroxylamido)-\m~3~-malonato-oxidosodiumvanadium(V)] ; _journal_coeditor_code DN3120 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m401 _journal_page_last m403 _journal_volume 65 _journal_year 2009 _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 111.984 _cell_angle_gamma 90.000 _cell_length_a 9.6393 _cell_length_b 15.4265 _cell_length_c 7.4346 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7490 _cod_data_source_file dn3120Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.88 _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 3558.25 3190.91 73.22 o 2 0 0 1956.01 1970.34 123.24 o 3 0 0 22058.32 18863.67 244.38 o 4 0 0 3785.92 4290.24 49.23 o 5 0 0 181.59 196.73 2.88 o 6 0 0 5061.01 5076.20 58.23 o 7 0 0 393.79 417.11 7.50 o 8 0 0 632.23 629.94 10.75 o 9 0 0 130.52 140.58 4.61 o 10 0 0 15.11 16.02 2.37 o 11 0 0 10.06 9.04 2.50 o 1 1 0 2283.62 2403.19 37.98 o 2 1 0 1135.54 1171.73 13.96 o 3 1 0 7329.43 7473.65 75.10 o 4 1 0 328.21 304.10 3.02 o 5 1 0 1567.32 1670.30 13.81 o 6 1 0 766.67 771.88 6.69 o 7 1 0 57.91 59.28 1.48 o 8 1 0 697.66 677.63 8.13 o 9 1 0 10.49 13.68 1.34 o 10 1 0 52.64 52.69 2.93 o 11 1 0 174.68 179.09 4.20 o 0 2 0 3013.82 3112.87 154.41 o 1 2 0 5172.23 5572.48 59.71 o 2 2 0 9708.88 9718.64 103.82 o 3 2 0 35.55 75.08 1.44 o 4 2 0 10342.90 10476.54 90.27 o 5 2 0 29.09 16.52 0.71 o 6 2 0 2469.11 2386.75 20.81 o 7 2 0 925.74 971.28 9.47 o 8 2 0 2435.79 2373.36 25.79 o 9 2 0 695.24 697.85 9.26 o 10 2 0 44.76 47.81 1.92 o 11 2 0 25.05 22.97 1.98 o 1 3 0 1996.54 2026.07 21.74 o 2 3 0 5.70 1.95 0.38 o 3 3 0 2303.68 2601.36 25.49 o 4 3 0 3975.62 3909.98 78.43 o 5 3 0 2231.52 2336.08 23.14 o 6 3 0 99.65 79.90 1.62 o 7 3 0 491.01 485.59 5.16 o 8 3 0 14.85 20.31 2.09 o 9 3 0 70.03 66.14 2.69 o 10 3 0 102.06 106.63 2.79 o 11 3 0 37.69 38.29 2.28 o 0 4 0 11449.09 12369.37 186.18 o 1 4 0 1284.86 1236.02 11.43 o 2 4 0 4637.51 4913.90 42.14 o 3 4 0 785.16 694.26 7.12 o 4 4 0 592.06 623.86 7.73 o 5 4 0 64.13 51.75 1.76 o 6 4 0 6027.23 5889.78 62.17 o 7 4 0 467.51 463.17 7.57 o 8 4 0 366.66 352.83 4.39 o 9 4 0 468.93 451.80 6.58 o 10 4 0 20.65 18.11 1.61 o 11 4 0 9.60 15.18 2.03 o 1 5 0 10935.86 11100.34 95.26 o 2 5 0 1783.11 1628.83 14.14 o 3 5 0 5.72 8.01 0.48 o 4 5 0 5547.83 5665.88 48.37 o 5 5 0 2661.05 2588.93 27.50 o 6 5 0 111.00 105.25 1.88 o 7 5 0 3253.43 3168.21 41.53 o 8 5 0 291.40 287.16 3.83 o 9 5 0 37.33 37.82 1.84 o 10 5 0 445.82 473.69 7.05 o 11 5 0 40.42 45.23 3.59 o 0 6 0 5101.39 5902.81 67.54 o 1 6 0 1375.37 1662.55 13.64 o 2 6 0 8448.75 9309.74 75.42 o 3 6 0 523.20 548.09 4.77 o 4 6 0 1.02 1.99 0.77 o 5 6 0 1.64 1.02 0.60 o 6 6 0 2.46 2.70 0.79 o 7 6 0 1.15 1.38 1.01 o 8 6 0 103.47 92.32 2.51 o 9 6 0 221.86 199.68 3.85 o 10 6 0 22.59 19.33 1.79 o 11 6 0 9.58 12.23 3.87 o 1 7 0 8792.27 9211.42 78.33 o 2 7 0 1345.58 1318.69 10.94 o 3 7 0 1003.01 1133.56 9.51 o 4 7 0 1384.32 1426.89 11.90 o 5 7 0 1384.64 1273.77 13.99 o 6 7 0 96.64 89.55 3.54 o 7 7 0 1414.42 1399.68 15.57 o 8 7 0 603.96 607.71 8.19 o 9 7 0 1.78 1.29 1.41 o 10 7 0 65.16 72.20 7.50 o 11 7 0 213.30 219.15 9.93 o 0 8 0 18.52 44.47 1.76 o 1 8 0 3762.74 4004.65 34.09 o 2 8 0 1491.19 1570.10 13.67 o 3 8 0 136.35 131.70 1.63 o 4 8 0 0.18 0.49 0.64 o 5 8 0 870.68 900.03 9.42 o 6 8 0 1813.19 1712.24 17.26 o 7 8 0 364.63 365.40 4.60 o 8 8 0 3.25 4.92 1.09 o 9 8 0 104.61 95.50 2.95 o 10 8 0 2.31 5.41 3.44 o 1 9 0 5956.03 6144.48 52.13 o 2 9 0 3932.75 4041.45 32.85 o 3 9 0 23.05 23.10 0.85 o 4 9 0 93.84 97.40 1.62 o 5 9 0 2519.08 2507.41 24.80 o 6 9 0 323.88 328.12 4.17 o 7 9 0 1432.41 1434.74 14.82 o 8 9 0 1115.98 1119.42 14.27 o 9 9 0 139.11 145.98 3.39 o 10 9 0 36.31 38.32 5.05 o 0 10 0 2884.03 3045.19 35.18 o 1 10 0 126.33 147.42 1.79 o 2 10 0 859.25 834.23 7.22 o 3 10 0 4449.36 4657.24 39.76 o 4 10 0 2.11 -0.41 0.82 o 5 10 0 10.88 9.04 1.13 o 6 10 0 324.92 307.78 4.02 o 7 10 0 19.42 19.56 1.74 o 8 10 0 0.22 0.87 1.38 o 9 10 0 118.70 117.75 3.15 o 10 10 0 0.49 1.80 4.06 o 1 11 0 3405.79 3556.21 29.04 o 2 11 0 651.94 629.40 5.94 o 3 11 0 516.92 488.92 5.17 o 4 11 0 138.88 145.18 2.44 o 5 11 0 244.61 243.37 3.36 o 6 11 0 341.78 321.07 5.01 o 7 11 0 972.70 935.00 15.73 o 8 11 0 4.09 7.16 1.50 o 9 11 0 11.24 14.13 2.22 o 10 11 0 216.51 226.55 10.75 o 0 12 0 51.75 52.98 1.84 o 1 12 0 402.38 422.47 4.26 o 2 12 0 948.22 953.83 8.70 o 3 12 0 795.81 817.50 7.61 o 4 12 0 633.57 594.57 7.19 o 5 12 0 846.40 820.76 10.59 o 6 12 0 396.75 409.61 6.10 o 7 12 0 160.61 159.05 3.41 o 8 12 0 100.14 103.55 2.96 o 9 12 0 211.80 231.87 6.13 o 1 13 0 1033.98 1014.63 9.25 o 2 13 0 41.01 38.63 1.19 o 3 13 0 6.90 8.95 0.97 o 4 13 0 31.87 32.07 1.58 o 5 13 0 442.44 424.56 6.22 o 6 13 0 114.87 126.11 2.98 o 7 13 0 211.71 226.65 4.82 o 8 13 0 32.07 28.41 2.72 o 9 13 0 11.84 7.00 2.95 o 0 14 0 1019.68 1062.28 14.47 o 1 14 0 328.34 319.79 3.50 o 2 14 0 1035.67 1040.35 11.64 o 3 14 0 1603.54 1585.70 19.16 o 4 14 0 95.00 93.98 2.50 o 5 14 0 613.86 629.41 8.57 o 6 14 0 491.47 496.92 7.24 o 7 14 0 6.74 8.55 1.54 o 8 14 0 49.06 50.38 3.49 o 1 15 0 94.58 89.95 2.08 o 2 15 0 11.44 9.18 1.06 o 3 15 0 107.57 111.86 3.20 o 4 15 0 128.62 126.03 2.87 o 5 15 0 285.18 285.43 4.93 o 6 15 0 8.15 6.17 2.08 o 7 15 0 4.07 0.04 1.79 o 8 15 0 14.54 16.85 2.92 o 0 16 0 1322.85 1314.83 25.41 o 1 16 0 158.70 161.55 2.85 o 2 16 0 9.74 15.17 1.28 o 3 16 0 698.76 706.48 9.41 o 4 16 0 54.04 60.09 2.14 o 5 16 0 195.08 192.26 3.77 o 6 16 0 630.14 638.94 10.00 o 7 16 0 156.54 156.34 5.72 o 1 17 0 7.78 5.94 1.70 o 2 17 0 263.08 275.52 5.85 o 3 17 0 22.23 22.36 1.75 o 4 17 0 204.81 195.81 3.85 o 5 17 0 5.30 4.50 1.65 o 6 17 0 146.52 146.37 5.61 o 0 18 0 383.35 404.79 12.11 o 1 18 0 23.49 24.73 1.88 o 2 18 0 97.44 93.54 4.21 o 3 18 0 375.41 388.82 9.64 o 4 18 0 31.72 25.06 2.80 o 5 18 0 100.95 107.08 4.81 o 1 19 0 93.07 89.25 3.50 o 2 19 0 421.30 427.80 14.19 o 3 19 0 0.07 1.08 2.98 o 4 19 0 213.06 198.00 9.08 o 0 20 0 121.87 128.24 7.08 o 1 20 0 202.47 229.67 9.67 o 2 20 0 49.56 61.76 5.34 o -12 1 1 136.65 136.45 5.09 o -11 1 1 444.69 445.14 6.62 o -10 1 1 135.39 133.30 2.73 o -9 1 1 64.58 64.23 1.90 o -8 1 1 670.65 679.24 6.90 o -7 1 1 19.01 13.17 0.72 o -6 1 1 1952.43 2010.83 16.62 o -5 1 1 2562.81 2457.62 35.49 o -4 1 1 141.37 127.86 1.67 o -3 1 1 346.13 364.04 3.85 o -2 1 1 4794.35 5144.86 94.21 o -1 1 1 4790.58 5085.82 54.89 o 0 1 1 2411.77 2526.45 39.87 o 1 1 1 4343.34 4720.05 50.72 o 2 1 1 271.93 264.84 2.72 o 3 1 1 148.67 135.11 2.23 o 4 1 1 2382.27 2404.31 20.82 o 5 1 1 2628.41 2636.04 39.75 o 6 1 1 83.51 72.62 1.65 o 7 1 1 1091.74 1081.41 12.30 o 8 1 1 11.54 15.53 1.35 o 9 1 1 212.37 213.69 3.94 o 10 1 1 406.48 400.15 6.83 o 11 1 1 190.26 188.29 6.37 o -12 2 1 0.09 -2.18 2.18 o -11 2 1 50.09 48.55 1.98 o -10 2 1 68.94 67.74 2.20 o -9 2 1 32.70 34.08 1.42 o -8 2 1 25.30 27.61 1.22 o -7 2 1 11.66 10.71 0.74 o -6 2 1 320.51 308.43 10.83 o -5 2 1 437.05 475.70 5.07 o -4 2 1 12.29 18.81 0.59 o -3 2 1 432.67 427.23 4.46 o -2 2 1 66.89 44.08 1.05 o -1 2 1 5273.25 5604.97 134.80 o 0 2 1 5525.29 5861.34 187.92 o 1 2 1 31.30 17.92 1.15 o 2 2 1 829.51 851.52 9.29 o 4 2 1 262.14 271.80 2.77 o 5 2 1 426.05 446.40 5.37 o 6 2 1 96.77 88.25 2.27 o 7 2 1 0.03 0.72 1.02 o 8 2 1 29.22 30.47 1.59 o 9 2 1 32.69 33.42 1.74 o 10 2 1 31.74 34.76 3.29 o 11 2 1 2.14 3.90 5.57 o -12 3 1 92.44 105.92 7.05 o -11 3 1 173.91 182.38 4.02 o -10 3 1 128.26 135.48 3.64 o -9 3 1 0.73 0.14 0.99 o -8 3 1 161.17 158.19 2.35 o -7 3 1 177.93 176.26 2.78 o -6 3 1 428.36 411.24 3.84 o -5 3 1 559.33 535.13 5.29 o -4 3 1 181.79 181.00 1.85 o -3 3 1 452.34 414.91 4.10 o -2 3 1 6167.74 6487.38 68.39 o -1 3 1 4071.39 4539.89 74.52 o 0 3 1 4843.01 5271.78 73.32 o 1 3 1 10546.69 11290.97 129.90 o 2 3 1 1007.27 999.89 10.86 o 3 3 1 53.15 46.88 0.96 o 4 3 1 745.92 696.38 6.73 o 5 3 1 610.00 615.10 6.57 o 6 3 1 414.72 419.30 4.78 o 7 3 1 445.31 425.51 6.07 o 8 3 1 16.09 12.66 1.39 o 9 3 1 142.63 137.31 3.49 o 10 3 1 46.75 55.80 2.21 o 11 3 1 70.99 74.19 4.33 o -12 4 1 16.87 16.69 3.97 o -11 4 1 118.09 128.97 5.33 o -10 4 1 518.21 519.20 7.37 o -9 4 1 433.43 410.01 13.61 o -8 4 1 134.99 129.74 6.63 o -7 4 1 1456.83 1410.05 13.44 o -6 4 1 1275.78 1238.28 10.47 o -5 4 1 2.66 4.88 1.01 o -4 4 1 17.89 12.92 0.53 o -3 4 1 2.01 2.14 0.44 o -2 4 1 56.18 66.38 1.71 o -1 4 1 18.26 15.94 0.53 o 0 4 1 57.72 57.21 0.94 o 1 4 1 5.78 5.46 0.46 o 2 4 1 165.41 159.21 1.95 o 3 4 1 358.64 363.64 3.50 o 4 4 1 5.26 6.00 0.76 o 5 4 1 1422.87 1429.56 14.36 o 6 4 1 1622.77 1626.24 16.37 o 7 4 1 4.08 4.98 1.45 o 8 4 1 678.53 667.63 8.97 o 9 4 1 506.19 490.64 7.14 o 10 4 1 87.05 92.15 2.81 o 11 4 1 2.84 2.60 2.63 o -11 5 1 109.51 117.46 4.14 o -10 5 1 11.62 13.36 2.54 o -9 5 1 318.22 290.64 4.71 o -8 5 1 2060.47 1993.25 20.02 o -7 5 1 613.74 557.39 5.83 o -6 5 1 172.45 175.88 2.08 o -5 5 1 651.17 633.52 5.57 o -4 5 1 549.60 651.30 5.95 o -3 5 1 187.25 202.95 2.13 o -2 5 1 1498.40 1522.67 13.21 o -1 5 1 57.31 83.75 2.41 o 0 5 1 0.26 1.04 0.52 o 1 5 1 528.52 465.00 4.53 o 2 5 1 30.89 35.05 0.85 o 3 5 1 481.77 524.54 5.08 o 4 5 1 558.64 532.18 6.30 o 5 5 1 638.18 611.32 8.94 o 6 5 1 245.89 223.75 3.15 o 7 5 1 1932.24 1892.09 19.06 o 8 5 1 224.65 205.39 4.63 o 9 5 1 10.95 15.07 1.62 o 10 5 1 105.64 109.22 3.55 o 11 5 1 53.93 51.75 3.95 o -11 6 1 0.00 3.80 3.41 o -10 6 1 344.54 362.26 7.61 o -9 6 1 340.83 314.34 5.53 o -8 6 1 13.83 16.61 1.14 o -7 6 1 1953.75 2001.17 26.75 o -6 6 1 1641.14 1633.19 13.67 o -5 6 1 33.44 31.18 0.82 o -4 6 1 1985.73 2018.71 17.52 o -3 6 1 1282.15 1306.13 10.84 o -2 6 1 256.54 236.08 2.40 o -1 6 1 1557.58 1579.79 15.37 o 0 6 1 1999.63 2012.07 16.44 o 1 6 1 70.03 57.27 0.88 o 2 6 1 1237.90 1203.85 11.23 o 3 6 1 1814.08 1788.82 16.53 o 4 6 1 0.03 -0.36 0.73 o 5 6 1 1865.62 1829.03 18.27 o 6 6 1 2933.07 2861.31 46.29 o 7 6 1 3.14 3.34 0.98 o 8 6 1 355.21 334.13 5.38 o 9 6 1 255.31 264.64 4.65 o 10 6 1 5.87 10.00 1.90 o -11 7 1 0.44 3.57 3.90 o -10 7 1 48.51 50.20 2.34 o -9 7 1 52.25 59.35 2.29 o -8 7 1 18.56 19.77 1.64 o -7 7 1 170.04 173.91 2.70 o -6 7 1 2.01 1.35 0.82 o -5 7 1 13.67 22.80 0.94 o -4 7 1 1473.48 1515.04 12.59 o -3 7 1 470.55 541.50 4.76 o -2 7 1 46.72 39.47 0.93 o -1 7 1 1223.03 1229.73 10.21 o 0 7 1 2881.78 3046.95 24.78 o 1 7 1 42.25 50.40 1.09 o 2 7 1 186.93 208.87 2.28 o 3 7 1 1090.61 1179.17 11.12 o 4 7 1 211.70 220.44 2.95 o 5 7 1 31.98 29.29 2.11 o 6 7 1 452.27 436.79 5.21 o 7 7 1 60.45 60.66 2.54 o 8 7 1 39.84 47.39 2.36 o 9 7 1 108.92 106.05 3.00 o 10 7 1 44.53 53.24 3.09 o -11 8 1 22.96 23.70 4.72 o -10 8 1 60.99 60.20 2.26 o -9 8 1 80.95 90.28 2.59 o -8 8 1 35.90 45.79 1.85 o -7 8 1 59.38 50.17 2.10 o -6 8 1 413.59 390.81 5.47 o -5 8 1 122.67 114.91 1.63 o -4 8 1 779.13 769.57 7.00 o -3 8 1 4444.24 4600.68 37.32 o -2 8 1 728.02 848.49 7.59 o -1 8 1 2210.27 2173.33 17.82 o 0 8 1 2877.13 2962.11 24.14 o 1 8 1 1085.73 1331.77 11.08 o 2 8 1 5569.17 5929.94 50.35 o 3 8 1 1144.00 1158.21 11.04 o 4 8 1 228.10 213.52 2.94 o 5 8 1 320.60 312.65 3.97 o 6 8 1 52.16 44.95 1.47 o 7 8 1 1.57 1.52 1.08 o 8 8 1 177.38 176.55 3.71 o 9 8 1 27.48 28.60 1.96 o 10 8 1 35.51 34.63 9.10 o -11 9 1 13.97 8.69 4.10 o -10 9 1 9.19 13.56 2.55 o -9 9 1 18.67 26.28 1.77 o -8 9 1 106.20 104.64 2.71 o -7 9 1 47.67 47.46 1.83 o -6 9 1 19.24 19.64 1.67 o -5 9 1 41.11 43.30 1.33 o -4 9 1 257.50 249.17 2.62 o -3 9 1 182.00 164.86 1.94 o -2 9 1 114.26 110.95 1.49 o -1 9 1 163.55 172.62 1.92 o 0 9 1 260.96 269.22 3.62 o 1 9 1 4.72 5.17 0.59 o 2 9 1 779.46 745.81 6.84 o 3 9 1 157.66 171.27 2.33 o 4 9 1 202.67 190.78 2.82 o 5 9 1 49.45 43.53 1.61 o 6 9 1 34.98 37.91 1.47 o 7 9 1 28.46 28.11 1.44 o 8 9 1 68.12 74.84 2.17 o 9 9 1 0.62 4.11 1.75 o 10 9 1 22.83 22.52 4.36 o -10 10 1 291.30 317.21 6.97 o -9 10 1 372.91 369.94 5.90 o -8 10 1 4.16 5.24 1.43 o -7 10 1 1623.74 1618.45 19.75 o -6 10 1 648.92 620.32 8.26 o -5 10 1 107.78 113.72 2.10 o -4 10 1 2066.63 2109.16 20.93 o -3 10 1 681.55 685.40 6.06 o -2 10 1 112.04 114.28 1.59 o -1 10 1 1294.57 1270.06 10.68 o 0 10 1 1463.75 1467.80 12.85 o 1 10 1 9.36 10.29 0.74 o 2 10 1 544.53 516.14 5.44 o 3 10 1 1315.85 1280.86 13.04 o 4 10 1 137.45 138.20 2.39 o 5 10 1 721.14 701.03 7.71 o 6 10 1 2039.67 2007.69 20.30 o 7 10 1 0.03 1.22 1.14 o 8 10 1 307.96 312.83 5.01 o 9 10 1 182.03 196.03 9.47 o -10 11 1 5.69 8.62 2.76 o -9 11 1 66.88 74.27 2.69 o -8 11 1 251.42 258.94 4.61 o -7 11 1 187.59 179.26 3.61 o -6 11 1 252.77 240.83 4.12 o -5 11 1 141.76 154.14 3.05 o -4 11 1 1.62 2.14 0.91 o -3 11 1 243.57 259.58 3.38 o -2 11 1 3090.33 3138.14 25.70 o -1 11 1 342.55 348.15 3.40 o 0 11 1 0.25 -0.59 0.59 o 1 11 1 2657.52 2758.99 23.81 o 2 11 1 270.04 320.46 3.41 o 3 11 1 25.44 20.91 1.14 o 4 11 1 643.39 620.29 6.89 o 5 11 1 84.92 82.38 1.96 o 6 11 1 71.52 67.00 1.98 o 7 11 1 218.49 229.84 3.88 o 8 11 1 31.05 33.32 1.95 o 9 11 1 2.59 -3.67 3.67 o -10 12 1 30.87 31.05 3.33 o -9 12 1 231.22 257.99 6.15 o -8 12 1 10.14 13.36 1.60 o -7 12 1 130.47 126.99 3.05 o -6 12 1 226.62 243.31 4.24 o -5 12 1 325.79 301.79 4.69 o -4 12 1 474.76 445.14 5.19 o -3 12 1 337.74 323.50 4.00 o -2 12 1 26.46 26.09 1.11 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