#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212410.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_2212410_Fobs loop_ _publ_author_name 'Zhu, Chun-Yuan' 'Li, Yan-Tuan' 'Wu, Zhi-Yong' 'Xiao, Ning-Yu' _publ_section_title ; Tris(N,N-dimethylethane-1,2-diammonium) decavanadate(V) pentahydrate ; _journal_coeditor_code WW2073 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m547 _journal_page_last m549 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.827 _cell_angle_beta 106.257 _cell_angle_gamma 115.898 _cell_length_a 10.3624 _cell_length_b 10.4690 _cell_length_c 10.9348 _exptl_crystal_F_000 654.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ww2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041015e in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.60 _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 14840.68 16104.98 239.63 o 2 0 0 6.47 0.83 5.26 o 3 0 0 1534.27 1501.08 26.05 o 4 0 0 235.29 305.52 22.92 o 5 0 0 42.87 52.51 9.01 o 6 0 0 1126.34 1206.22 29.94 o 7 0 0 7.56 8.40 19.59 o 8 0 0 1347.37 1426.67 52.42 o 9 0 0 3868.19 4227.92 98.67 o 10 0 0 915.14 833.00 70.60 o -10 1 0 1449.02 1563.76 84.14 o -9 1 0 1113.08 1082.23 45.67 o -8 1 0 27.11 24.48 20.56 o -7 1 0 192.33 207.34 17.86 o -6 1 0 341.60 349.90 17.45 o -5 1 0 119.77 121.05 10.95 o -4 1 0 146.35 134.72 9.68 o -3 1 0 1224.06 1403.51 24.23 o -2 1 0 1459.78 1376.30 20.82 o -1 1 0 21232.70 22193.70 437.70 o 1 1 0 434.49 594.49 19.12 o 2 1 0 906.78 951.50 28.71 o 3 1 0 571.98 572.25 24.66 o 4 1 0 22.01 38.41 7.57 o 5 1 0 1717.17 1796.55 50.66 o 6 1 0 933.41 922.82 42.08 o 7 1 0 150.10 144.72 25.94 o 8 1 0 453.26 498.68 36.12 o 9 1 0 46.62 50.54 24.64 o -11 2 0 97.40 114.09 44.52 o -10 2 0 101.18 231.56 46.11 o -9 2 0 264.56 245.26 41.47 o -8 2 0 3.80 -0.63 11.13 o -7 2 0 45.50 55.18 12.09 o -6 2 0 179.34 211.61 14.20 o -5 2 0 233.55 243.93 14.11 o -4 2 0 5.86 38.89 7.19 o -3 2 0 28660.90 29500.39 413.89 o -2 2 0 1493.93 1661.15 44.80 o -1 2 0 441.67 555.23 14.14 o 0 2 0 2776.74 3146.12 68.09 o 1 2 0 213.88 197.46 20.84 o 2 2 0 1480.93 1378.69 36.29 o 3 2 0 928.41 908.69 33.01 o 4 2 0 707.35 783.25 34.06 o 5 2 0 5700.18 5684.15 110.71 o 6 2 0 1133.83 1300.93 50.03 o 7 2 0 0.25 -18.27 18.27 o 8 2 0 7.72 24.43 22.57 o 9 2 0 8.01 30.61 30.94 o -11 3 0 304.00 279.74 49.65 o -10 3 0 17.71 -16.37 31.16 o -9 3 0 1176.59 1161.30 62.69 o -8 3 0 0.46 4.26 13.13 o -7 3 0 362.05 368.02 18.73 o -6 3 0 450.44 482.48 18.38 o -5 3 0 915.50 821.53 20.04 o -4 3 0 1696.26 1567.20 31.10 o -3 3 0 107.82 74.66 6.46 o -2 3 0 3500.47 3774.66 60.58 o -1 3 0 5190.90 5942.35 151.90 o 0 3 0 12726.19 13944.94 201.37 o 1 3 0 206.89 178.64 12.65 o 2 3 0 273.88 239.20 28.05 o 3 3 0 652.09 692.89 42.94 o 4 3 0 2319.07 2319.50 86.04 o 5 3 0 1510.56 1570.41 75.02 o 6 3 0 542.16 497.72 47.69 o 7 3 0 66.18 80.64 31.81 o 8 3 0 940.41 970.99 67.17 o -11 4 0 21.15 -25.32 33.23 o -10 4 0 1615.38 1792.45 52.34 o -9 4 0 1020.82 1060.53 38.38 o -8 4 0 300.32 334.82 31.43 o -7 4 0 384.11 308.08 45.17 o -6 4 0 512.10 544.96 17.95 o -5 4 0 17.08 6.55 7.08 o -4 4 0 1806.37 1909.94 35.89 o -3 4 0 54.99 70.96 7.12 o -2 4 0 3017.54 2698.94 48.34 o -1 4 0 3696.06 3258.14 57.43 o 0 4 0 90.48 100.05 15.00 o 1 4 0 505.02 504.00 38.16 o 2 4 0 2175.07 2221.34 77.48 o 3 4 0 17.99 12.39 22.70 o 4 4 0 95.19 93.90 31.05 o 5 4 0 131.82 181.04 36.56 o 6 4 0 220.56 286.94 43.10 o 7 4 0 1169.81 1272.56 75.95 o -10 5 0 596.58 605.28 31.93 o -9 5 0 709.44 719.59 33.16 o -8 5 0 299.17 322.74 24.50 o -7 5 0 567.26 553.55 26.08 o -6 5 0 8.75 2.78 8.30 o -5 5 0 1001.96 1026.10 44.20 o -4 5 0 231.92 235.90 11.60 o -3 5 0 781.40 848.69 23.26 o -2 5 0 143.65 127.18 11.85 o -1 5 0 335.34 397.75 18.89 o 0 5 0 40.70 30.36 10.34 o 1 5 0 1.40 -5.81 8.56 o 2 5 0 108.61 112.82 13.87 o 3 5 0 0.20 -6.93 22.59 o 4 5 0 167.16 144.70 32.79 o 5 5 0 505.57 444.09 45.72 o 6 5 0 31.53 43.81 30.28 o 7 5 0 826.36 937.11 66.18 o -11 6 0 10.04 -4.64 18.50 o -10 6 0 613.99 691.53 34.31 o -9 6 0 31.01 30.16 15.12 o -8 6 0 1.29 -7.64 12.51 o -7 6 0 268.83 253.99 29.25 o -6 6 0 236.82 240.73 28.10 o -5 6 0 4645.18 4779.30 79.89 o -4 6 0 12453.55 11477.47 359.02 o -3 6 0 2.84 24.62 11.02 o -2 6 0 138.17 150.70 21.25 o -1 6 0 82.20 72.75 12.77 o 0 6 0 444.99 462.03 23.60 o 1 6 0 83.99 89.50 15.33 o 2 6 0 0.52 12.22 23.41 o 3 6 0 19.41 -10.26 21.01 o 4 6 0 2903.02 2922.19 109.94 o 5 6 0 2911.64 2972.66 115.67 o 6 6 0 231.95 223.76 40.87 o -11 7 0 90.10 87.30 27.28 o -10 7 0 297.88 349.69 38.85 o -9 7 0 34.76 35.42 14.74 o -8 7 0 271.44 302.82 34.43 o -7 7 0 266.04 248.20 31.59 o -6 7 0 2302.09 2245.02 77.04 o -5 7 0 21336.42 21258.02 431.42 o -4 7 0 1860.13 1732.24 91.91 o -3 7 0 0.23 -1.29 8.66 o -2 7 0 327.15 300.45 19.37 o -1 7 0 1486.22 1336.49 38.65 o 0 7 0 9.97 4.19 14.70 o 1 7 0 482.17 475.54 26.74 o 2 7 0 94.22 74.37 26.63 o 3 7 0 381.30 398.42 40.76 o 4 7 0 2129.71 2242.13 96.96 o 5 7 0 608.81 603.84 52.71 o -11 8 0 248.69 332.45 40.65 o -10 8 0 4.89 22.32 23.30 o -9 8 0 86.33 65.59 15.76 o -8 8 0 1130.49 1063.31 54.23 o -7 8 0 1240.69 1302.84 61.00 o -6 8 0 3415.96 3317.55 101.27 o -5 8 0 11.65 4.58 17.73 o -4 8 0 665.53 663.52 26.00 o -3 8 0 300.27 294.61 20.21 o -2 8 0 749.59 711.60 29.45 o -1 8 0 2.62 3.43 13.59 o 0 8 0 375.86 344.79 23.81 o 1 8 0 1820.50 1900.51 81.41 o 2 8 0 303.32 365.13 42.50 o 3 8 0 12.97 8.13 22.32 o 4 8 0 1.52 2.18 22.92 o -11 9 0 17.08 7.80 21.28 o -10 9 0 86.03 70.28 24.39 o -9 9 0 689.98 619.23 45.18 o -8 9 0 2914.14 2868.18 96.58 o -7 9 0 736.06 758.85 48.34 o -6 9 0 345.52 372.44 38.19 o -5 9 0 256.42 283.29 32.96 o -4 9 0 1105.76 1045.85 52.76 o -3 9 0 85.85 87.65 15.57 o -2 9 0 31.37 12.53 15.17 o -1 9 0 67.22 81.07 16.92 o 0 9 0 1487.38 1650.95 76.61 o 1 9 0 658.83 714.49 53.20 o 2 9 0 77.87 93.25 29.52 o -10 10 0 14.43 14.73 20.95 o -9 10 0 157.15 198.99 32.14 o -8 10 0 75.42 62.75 25.59 o -7 10 0 17.32 -0.82 20.62 o -6 10 0 2483.30 2238.31 83.92 o -5 10 0 3851.37 3442.28 105.25 o -4 10 0 246.01 252.24 32.36 o -3 10 0 0.04 10.48 20.52 o -2 10 0 662.96 647.50 44.33 o -1 10 0 396.05 391.33 38.58 o 0 10 0 0.32 17.84 20.02 o 1 10 0 335.75 375.55 45.61 o -9 11 0 168.68 162.00 30.83 o -8 11 0 119.05 120.42 29.35 o -7 11 0 32.66 29.08 24.12 o -6 11 0 689.56 674.88 49.82 o -5 11 0 5.39 13.26 22.10 o -4 11 0 17.80 12.82 21.17 o -3 11 0 104.50 91.66 27.88 o -1 11 0 152.48 186.06 33.50 o -8 12 0 1035.29 1091.03 64.77 o -7 12 0 377.67 372.77 43.70 o -6 12 0 549.42 574.49 49.38 o -5 12 0 198.29 203.14 34.81 o -4 12 0 10.36 -13.64 20.90 o 4 -12 1 39.50 43.92 26.57 o 5 -12 1 154.34 173.67 34.37 o 6 -12 1 869.13 849.64 57.73 o 7 -12 1 278.22 242.97 37.65 o 8 -12 1 356.42 335.29 41.36 o 1 -11 1 199.90 218.96 34.48 o 2 -11 1 564.06 629.38 46.00 o 3 -11 1 103.97 97.78 26.84 o 4 -11 1 8.24 10.69 21.88 o 5 -11 1 655.56 720.39 51.23 o 6 -11 1 1230.50 1157.54 62.96 o 7 -11 1 34.74 18.66 22.37 o 8 -11 1 35.60 31.43 23.41 o 9 -11 1 17.30 -11.29 21.28 o -1 -10 1 30.20 43.00 24.93 o 0 -10 1 95.09 147.75 30.50 o 1 -10 1 3.21 8.18 18.44 o 2 -10 1 47.07 63.71 15.53 o 3 -10 1 16.00 14.70 11.91 o 4 -10 1 3158.24 3211.81 102.03 o 5 -10 1 3954.67 4219.90 124.18 o 6 -10 1 8.87 5.78 21.39 o 7 -10 1 56.24 69.18 25.26 o 8 -10 1 26.42 20.46 21.39 o 9 -10 1 55.73 61.27 24.28 o 10 -10 1 3.24 8.35 22.10 o -3 -9 1 161.05 177.44 35.57 o -2 -9 1 1.77 6.27 22.59 o -1 -9 1 23.46 57.13 23.24 o 0 -9 1 60.78 53.85 22.37 o 1 -9 1 29.55 31.35 14.13 o 2 -9 1 4709.31 4739.42 149.88 o 3 -9 1 845.14 812.99 32.08 o 4 -9 1 492.94 499.20 41.63 o 5 -9 1 122.82 114.14 27.66 o 6 -9 1 320.50 339.05 37.27 o 7 -9 1 10.86 10.69 19.59 o 8 -9 1 286.13 271.23 35.47 o 9 -9 1 42.36 79.82 25.75 o 10 -9 1 16.62 17.30 22.15 o 11 -9 1 1007.06 1160.54 66.18 o -4 -8 1 25.74 27.34 24.01 o -3 -8 1 100.48 99.52 29.25 o -2 -8 1 17.99 31.54 23.52 o -1 -8 1 71.29 64.55 23.52 o 0 -8 1 84.94 102.96 17.48 o 1 -8 1 8022.88 7951.15 135.26 o 2 -8 1 5829.96 5638.36 177.00 o 3 -8 1 398.12 374.90 44.14 o 4 -8 1 95.00 85.30 19.07 o 5 -8 1 577.53 550.32 43.21 o 6 -8 1 732.54 747.61 48.07 o 7 -8 1 454.84 435.47 39.07 o 8 -8 1 50.16 38.19 21.72 o 9 -8 1 356.45 381.39 39.50 o 10 -8 1 1863.41 2027.15 83.64 o 11 -8 1 554.15 632.05 49.05 o -5 -7 1 515.64 528.55 49.16 o -4 -7 1 273.21 306.69 42.18 o -3 -7 1 30.07 22.15 20.95 o -2 -7 1 31.94 75.79 25.26 o -1 -7 1 599.90 604.44 44.63 o 0 -7 1 1114.30 1076.16 34.89 o 1 -7 1 2596.15 2707.94 71.01 o 2 -7 1 60.76 54.93 13.75 o 3 -7 1 221.39 230.01 16.10 o 4 -7 1 6102.69 6053.26 101.82 o 5 -7 1 6233.07 6611.26 159.70 o 6 -7 1 1169.78 1154.16 53.14 o 7 -7 1 52.50 44.52 22.26 o 8 -7 1 121.62 69.18 24.55 o 9 -7 1 728.76 744.78 48.34 o 10 -7 1 337.63 402.40 41.90 o 11 -7 1 70.58 102.74 27.12 o -6 -6 1 294.56 331.30 45.78 o -5 -6 1 977.77 1036.41 64.49 o -4 -6 1 224.56 221.36 35.74 o -3 -6 1 210.06 189.60 33.45 o -2 -6 1 2379.52 2319.50 86.64 o -1 -6 1 585.69 530.89 24.25 o 0 -6 1 2.55 1.92 9.93 o 1 -6 1 108.47 113.80 13.94 o 2 -6 1 911.57 949.81 36.31 o 3 -6 1 682.92 665.03 22.54 o 4 -6 1 4297.09 4397.48 76.21 o 5 -6 1 300.15 264.72 14.44 o 6 -6 1 109.62 103.18 22.15 o 7 -6 1 1420.11 1432.59 40.47 o 8 -6 1 253.60 249.03 22.43 o 9 -6 1 78.21 79.77 23.73 o 10 -6 1 47.57 52.87 22.70 o 11 -6 1 13.05 14.13 19.97 o -7 -5 1 291.89 315.04 45.18 o -6 -5 1 532.84 538.15 49.00 o -5 -5 1 26.20 31.54 23.95 o -4 -5 1 261.20 284.11 38.30 o -3 -5 1 3296.70 3507.54 112.45 o -2 -5 1 4352.34 4643.20 82.48 o -1 -5 1 337.18 330.78 18.47 o 0 -5 1 776.76 864.93 26.51 o 1 -5 1 765.94 1151.63 47.99 o 2 -5 1 1120.45 999.33 44.88 o 3 -5 1 810.92 786.59 25.34 o 4 -5 1 265.80 269.06 13.51 o 5 -5 1 477.53 478.13 31.70 o 6 -5 1 1023.43 1024.31 38.48 o 7 -5 1 713.87 735.76 30.31 o 8 -5 1 32.76 38.55 15.99 o 9 -5 1 456.19 451.74 27.75 o 10 -5 1 1564.76 1718.39 70.66 o 11 -5 1 444.75 401.31 36.56 o -8 -4 1 2494.15 2739.25 115.02 o -7 -4 1 292.75 327.43 44.58 o -6 -4 1 17.84 -0.49 22.97 o -5 -4 1 106.41 114.91 31.76 o -4 -4 1 257.96 253.01 33.01 o -3 -4 1 26.41 22.52 8.09 o -2 -4 1 34.46 23.68 8.54 o -1 -4 1 93.84 73.85 10.47 o 0 -4 1 1407.03 1094.92 33.72 o 1 -4 1 3906.35 3598.19 61.55 o 2 -4 1 1134.63 1377.58 29.97 o 3 -4 1 1917.77 2175.08 41.05 o 4 -4 1 408.71 455.99 16.25 o 5 -4 1 52.32 45.27 7.77 o 6 -4 1 155.05 157.56 12.50 o 7 -4 1 969.02 1036.64 27.83 o 8 -4 1 724.37 784.33 51.29 o 9 -4 1 5761.19 6220.14 114.05 o 10 -4 1 722.58 744.50 44.30 o -8 -3 1 25.19 8.95 21.19 o -7 -3 1 194.10 205.91 27.54 o -6 -3 1 44.30 28.87 20.97 o -5 -3 1 21.18 19.08 18.77 o -4 -3 1 876.53 919.12 37.94 o -3 -3 1 49.98 18.64 12.59 o -2 -3 1 16.64 28.77 6.49 o -1 -3 1 2596.48 2803.69 80.53 o 0 -3 1 15488.96 17109.66 242.91 o 1 -3 1 513.46 568.44 17.33 o 2 -3 1 3593.54 4289.85 67.94 o 3 -3 1 1693.46 1910.60 36.00 o 4 -3 1 761.66 743.80 19.14 o 5 -3 1 606.41 606.56 18.00 o 6 -3 1 43.09 37.60 10.22 o 7 -3 1 1686.79 1713.14 37.15 o 8 -3 1 544.48 619.50 25.35 o 9 -3 1 671.94 657.54 31.66 o 10 -3 1 158.00 266.37 47.58 o -9 -2 1 340.90 357.70 36.72 o -8 -2 1 26.10 14.59 20.25 o -7 -2 1 4.11 4.87 19.98 o -6 -2 1 565.82 575.15 35.32 o -5 -2 1 152.31 141.95 21.77 o -4 -2 1 0.59 -1.00 13.07 o -3 -2 1 38166.75 40332.35 588.60 o -2 -2 1 4696.67 4317.02 107.05 o -1 -2 1 3.49 13.59 5.88 o 1 -2 1 438.91 380.75 12.58 o 2 -2 1 1076.41 1210.69 24.76 o 3 -2 1 1100.30 1230.85 21.66 o 4 -2 1 308.14 364.86 13.75 o 5 -2 1 102.76 124.27 11.31 o 6 -2 1 10285.74 10534.67 135.31 o 7 -2 1 5533.50 5411.85 206.98 o 8 -2 1 161.08 201.37 18.19 o 9 -2 1 45.26 55.65 34.87 o 10 -2 1 40.01 44.58 40.43 o -10 -1 1 30.26 41.34 23.07 o -9 -1 1 16.04 2.55 19.76 o -8 -1 1 374.29 404.82 32.39 o -7 -1 1 7.00 7.40 19.94 o -6 -1 1 298.88 331.01 27.45 o -5 -1 1 558.75 662.00 79.77 o -4 -1 1 23242.73 23188.70 304.93 o -3 -1 1 22260.29 21345.59 488.82 o -2 -1 1 5253.98 5603.38 128.93 o -1 -1 1 1315.54 1421.24 39.34 o 0 -1 1 8264.67 9454.38 135.05 o 1 -1 1 2429.03 2939.79 45.64 o 2 -1 1 3064.79 3275.49 43.53 o 3 -1 1 197.44 226.43 13.12 o 4 -1 1 66.23 73.13 8.79 o 5 -1 1 7712.98 7786.13 102.53 o 6 -1 1 3207.09 3371.05 55.45 o 7 -1 1 141.53 142.24 15.40 o 8 -1 1 836.29 825.25 46.32 o 9 -1 1 1886.96 1891.88 61.51 o 10 -1 1 565.66 564.61 63.73 o -10 0 1 793.25 839.55 70.71 o -9 0 1 1344.41 1465.06 92.07 o -8 0 1 212.30 211.70 27.80 o -7 0 1 164.80 206.49 25.17 o -6 0 1 3468.11 3450.21 54.43 o -5 0 1 317.46 288.42 19.93 o -4 0 1 104.77 85.13 8.63 o -3 0 1 1953.79 2036.29 61.15 o -2 0 1 2.01 10.02 4.36 o -1 0 1 24551.45 26671.63 562.81 o 0 0 1 26266.78 26140.25 555.55 o 1 0 1 4581.53 4650.89 57.82 o 2 0 1 39.48 78.53 7.79 o 3 0 1 227.11 237.25 12.65 o 4 0 1 94.05 91.45 10.12 o 5 0 1 480.40 470.19 19.21 o 6 0 1 394.31 375.78 25.97 o 7 0 1 282.14 301.14 37.64 o 8 0 1 1911.91 2175.70 87.57 o 9 0 1 1414.22 1473.24 57.70 o -11 1 1 278.47 219.61 50.85 o -10 1 1 344.21 246.02 49.00 o -9 1 1 138.99 141.48 39.94 o -8 1 1 2.33 -18.38 18.38 o -7 1 1 3287.05 3421.25 55.78 o -6 1 1 1394.27 1423.32 29.79 o -5 1 1 2040.17 2134.57 36.46 o -4 1 1 191.85 244.32 11.51 o -3 1 1 5633.38 6529.60 80.58 o -2 1 1 666.17 571.16 20.95 o -1 1 1 5566.31 5705.63 114.09 o 0 1 1 1815.07 1992.29 49.22 o 1 1 1 134.63 88.45 17.79 o 2 1 1 9066.19 9357.08 146.97 o 3 1 1 2969.74 3184.89 98.02 o 4 1 1 214.94 208.17 20.43 o 5 1 1 428.31 442.46 38.28 o 6 1 1 2251.59 2113.06 91.91 o 7 1 1 463.88 495.16 34.89 o 8 1 1 35.82 62.38 23.83 o 9 1 1 67.02 135.42 37.27 o -11 2 1 37.15 -1.53 37.43 o -10 2 1 7.65 9.38 33.01 o -9 2 1 330.55 335.29 44.03 o -8 2 1 620.83 625.22 23.49 o -7 2 1 1261.84 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