#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207757.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_2207757_Fobs loop_ _publ_author_name 'Tarasenko, Maria S.' 'Virovets, Alexander V.' 'Naumov, Nikolai G.' 'Fedorov, Vladimir E.' _publ_section_title ; Hexaaquadodeca-\m-chloro-hexaniobium(II,III) dichloride 2,2'-bipyridine trisolvate ; _journal_coeditor_code CV6596 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m175 _journal_page_last m178 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.822 _cell_angle_beta 74.551 _cell_angle_gamma 70.901 _cell_length_a 10.1546 _cell_length_b 11.2503 _cell_length_c 12.2583 _exptl_crystal_F_000 790.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file cv6596Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t136-3a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.05 _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 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75.05 o 7 1 0 1921.53 1969.48 136.56 o 8 1 0 296.65 315.62 46.33 o 9 1 0 208.30 225.10 45.72 o 10 1 0 3812.13 3756.28 169.73 o 11 1 0 827.76 940.32 144.42 o 12 1 0 287.71 327.78 108.42 o -11 2 0 101.12 223.16 100.55 o -10 2 0 1383.29 1457.86 166.66 o -9 2 0 40.96 74.98 47.09 o -8 2 0 2051.78 2018.28 91.97 o -7 2 0 2884.38 3078.07 107.04 o -6 2 0 2500.50 2715.74 62.79 o -5 2 0 58.10 59.87 14.72 o -4 2 0 2733.81 2757.47 97.27 o -3 2 0 16277.06 15394.20 209.64 o -2 2 0 44108.88 44574.08 525.90 o -1 2 0 99.78 -27.00 13.50 o 0 2 0 35.97 108.48 13.09 o 1 2 0 1576.37 1535.20 34.52 o 2 2 0 7452.00 7733.83 109.79 o 3 2 0 3209.81 2552.28 54.62 o 4 2 0 12513.98 12712.47 155.17 o 5 2 0 9650.32 9266.82 126.09 o 6 2 0 1476.77 1511.76 44.26 o 7 2 0 0.00 -4.75 16.16 o 8 2 0 770.77 796.27 60.59 o 9 2 0 531.52 672.16 95.51 o 10 2 0 2381.05 2356.56 128.43 o 11 2 0 267.40 276.98 97.43 o 12 2 0 411.65 540.12 128.06 o -11 3 0 28.71 -37.03 71.21 o -10 3 0 32.40 42.83 81.25 o -9 3 0 153.36 7.66 42.48 o -8 3 0 31.14 9.08 38.34 o -7 3 0 4100.59 4092.62 129.13 o -6 3 0 1696.30 1779.88 51.69 o -5 3 0 909.67 971.98 57.94 o -4 3 0 2563.18 2471.37 68.88 o -3 3 0 66384.04 66326.88 782.64 o -2 3 0 66039.96 62841.61 736.08 o -1 3 0 4767.77 4991.74 87.56 o 0 3 0 2523.56 2395.59 53.50 o 1 3 0 2435.21 2454.08 53.05 o 2 3 0 506.54 345.57 22.98 o 3 3 0 2993.22 3279.32 66.94 o 4 3 0 1451.55 1349.59 43.98 o 5 3 0 958.62 963.61 35.06 o 6 3 0 1220.77 1349.88 43.73 o 7 3 0 679.67 605.21 37.68 o 8 3 0 1283.40 1393.21 67.06 o 9 3 0 103.68 90.61 32.91 o 10 3 0 370.89 230.75 59.39 o 11 3 0 538.78 508.11 117.33 o 12 3 0 545.62 376.49 113.96 o -10 4 0 220.66 25.53 77.79 o -9 4 0 7.42 -19.06 43.92 o -8 4 0 54.44 100.17 50.96 o -7 4 0 5.27 5.22 40.24 o -6 4 0 1522.09 1589.46 95.21 o -5 4 0 41.47 52.24 29.75 o -4 4 0 1380.00 1500.19 58.17 o -3 4 0 7799.47 7304.90 131.71 o -2 4 0 33692.56 33355.24 420.49 o -1 4 0 117.06 73.21 19.36 o 0 4 0 6820.15 6850.22 114.37 o 1 4 0 92.73 24.87 20.03 o 2 4 0 10660.03 10370.88 153.62 o 3 4 0 776.52 720.43 34.86 o 4 4 0 1253.94 1123.25 43.65 o 5 4 0 2.70 22.54 17.52 o 6 4 0 129.65 156.47 21.93 o 7 4 0 3720.30 3902.05 92.70 o 8 4 0 3133.39 3167.39 87.21 o 9 4 0 388.33 475.62 54.80 o 10 4 0 683.13 877.80 88.40 o 11 4 0 274.26 148.49 87.14 o 12 4 0 167.86 138.79 88.78 o -10 5 0 657.06 558.73 130.57 o -9 5 0 1110.80 980.47 148.75 o -8 5 0 24.66 86.99 47.81 o -7 5 0 133.99 80.18 65.76 o -6 5 0 1135.49 1119.94 105.44 o -5 5 0 6891.71 7192.56 297.65 o -4 5 0 2636.30 2797.75 121.70 o -3 5 0 2075.75 2169.55 148.09 o -2 5 0 354.08 255.55 30.26 o -1 5 0 610.35 841.59 42.26 o 0 5 0 2077.10 1793.00 56.96 o 1 5 0 26615.32 26927.96 349.11 o 2 5 0 14098.97 14006.55 209.84 o 3 5 0 2374.67 2312.02 90.54 o 4 5 0 32.97 91.07 21.21 o 5 5 0 1308.04 1325.70 93.43 o 6 5 0 1002.40 989.68 60.04 o 7 5 0 3434.61 3472.29 90.71 o 8 5 0 3296.09 3360.89 124.52 o 9 5 0 96.88 94.27 37.89 o 10 5 0 6762.05 6714.81 470.64 o 11 5 0 2755.55 2497.43 204.47 o 12 5 0 1500.95 1461.58 183.36 o -9 6 0 561.46 679.09 142.69 o -8 6 0 449.29 511.59 82.08 o -7 6 0 444.81 414.13 73.64 o -6 6 0 4718.85 4908.50 187.63 o -5 6 0 11076.82 10313.90 518.32 o -4 6 0 9933.19 10400.87 223.60 o -3 6 0 143.80 130.48 35.66 o -2 6 0 191.20 174.63 36.46 o -1 6 0 1330.10 1434.30 57.79 o 0 6 0 328.85 286.90 31.87 o 1 6 0 3313.68 3027.74 79.39 o 2 6 0 4688.73 4409.77 98.08 o 3 6 0 1524.55 1517.00 56.31 o 4 6 0 38.27 37.19 38.46 o 5 6 0 334.29 356.78 41.00 o 6 6 0 443.95 443.33 47.20 o 7 6 0 535.96 568.96 55.17 o 8 6 0 3117.24 3326.93 116.63 o 9 6 0 104.11 133.41 46.61 o 10 6 0 1593.97 1679.68 212.00 o 11 6 0 2419.46 2908.54 226.97 o 12 6 0 1800.51 1789.27 201.53 o -8 7 0 360.03 462.85 128.32 o -7 7 0 484.41 433.33 78.43 o -6 7 0 1345.36 1386.98 176.05 o -5 7 0 5940.18 5466.46 199.53 o -4 7 0 2381.52 2660.52 150.74 o -3 7 0 2607.16 2607.45 126.41 o -2 7 0 2795.81 2868.30 199.45 o -1 7 0 1697.16 1861.60 80.95 o 0 7 0 470.80 578.59 43.73 o 1 7 0 44.77 84.96 25.07 o 2 7 0 164.99 173.38 34.68 o 3 7 0 112.38 117.52 34.57 o 4 7 0 1131.97 1213.27 71.72 o 5 7 0 1216.63 1207.88 69.88 o 6 7 0 219.33 289.29 45.78 o 7 7 0 2868.93 3058.41 112.08 o 8 7 0 1605.15 1771.39 171.89 o 9 7 0 102.73 69.91 48.05 o 10 7 0 1030.82 1139.37 103.19 o 11 7 0 698.00 525.76 130.92 o 12 7 0 222.49 279.58 108.34 o -8 8 0 48.90 -24.49 84.71 o -7 8 0 1470.13 1459.01 175.96 o -6 8 0 2562.85 2364.26 531.17 o -5 8 0 91.61 -25.72 41.69 o -4 8 0 1366.96 1356.13 108.77 o -3 8 0 672.46 729.02 81.14 o -2 8 0 11155.33 11965.19 310.06 o -1 8 0 4570.63 4647.25 169.02 o 0 8 0 3884.92 3714.12 218.45 o 1 8 0 8.95 -5.79 33.31 o 2 8 0 1630.21 1767.35 101.30 o 3 8 0 830.04 821.68 61.84 o 4 8 0 2536.62 2623.45 99.89 o 5 8 0 5146.86 4996.60 173.63 o 6 8 0 1285.65 1199.19 91.37 o 7 8 0 5719.84 5758.35 197.80 o 8 8 0 7108.49 7406.71 234.51 o 9 8 0 1792.10 1764.43 120.34 o 10 8 0 1245.15 1166.52 107.14 o 11 8 0 222.22 109.98 87.91 o 12 8 0 5.48 21.63 92.93 o -6 9 0 326.42 298.55 80.33 o -5 9 0 43.65 118.42 56.94 o -4 9 0 589.84 664.94 88.51 o -3 9 0 142.03 150.57 95.49 o -2 9 0 1432.25 1625.25 131.92 o -1 9 0 5819.90 5835.07 203.96 o 0 9 0 1837.59 1858.10 114.34 o 1 9 0 41.63 13.46 74.81 o 2 9 0 244.34 151.71 51.79 o 3 9 0 254.98 185.93 53.48 o 4 9 0 1208.20 1293.85 95.77 o 5 9 0 1673.82 1756.29 111.52 o 6 9 0 1087.26 1153.50 95.31 o 7 9 0 15.93 35.28 40.52 o 8 9 0 6398.79 6589.14 227.48 o 9 9 0 2354.41 2444.15 205.86 o 10 9 0 905.98 1003.32 154.80 o 11 9 0 289.87 245.23 111.62 o -6 10 0 7.76 85.23 100.46 o -5 10 0 1961.00 2264.06 223.42 o -4 10 0 821.71 787.10 103.80 o -3 10 0 154.40 112.86 55.17 o -2 10 0 225.36 82.42 57.46 o -1 10 0 128.99 145.16 93.24 o 0 10 0 487.16 390.93 134.99 o 1 10 0 910.32 949.33 92.77 o 2 10 0 50.44 0.10 35.28 o 3 10 0 508.74 380.98 69.48 o 4 10 0 704.81 686.73 82.16 o 5 10 0 2250.29 2060.71 125.73 o 6 10 0 36.07 19.56 40.59 o 7 10 0 299.54 272.68 63.96 o 8 10 0 1458.35 1408.11 115.69 o 9 10 0 702.31 828.40 97.77 o 10 10 0 418.61 302.51 114.48 o 11 10 0 207.77 127.03 98.04 o -4 11 0 2835.44 3506.28 192.33 o -3 11 0 1659.15 1536.69 130.66 o -2 11 0 9.56 -27.16 47.07 o -1 11 0 633.27 677.63 101.37 o 0 11 0 0.88 -55.60 82.64 o 1 11 0 236.66 370.42 76.75 o 2 11 0 2516.57 2728.74 146.24 o 3 11 0 1150.47 1132.13 106.06 o 4 11 0 838.65 772.97 91.62 o 5 11 0 3281.98 3466.91 165.49 o 6 11 0 3394.05 3775.92 175.32 o 7 11 0 750.90 818.94 127.37 o 8 11 0 1044.69 913.18 103.04 o 9 11 0 911.12 815.55 156.79 o 10 11 0 0.76 95.96 88.00 o -3 12 0 968.44 925.10 121.58 o -2 12 0 126.52 84.67 64.21 o -1 12 0 142.33 190.75 71.18 o 0 12 0 812.77 794.08 101.38 o 1 12 0 611.07 666.45 146.50 o 2 12 0 842.42 799.27 101.34 o 3 12 0 485.72 716.47 94.13 o 4 12 0 302.49 400.50 76.58 o 5 12 0 2500.43 2729.28 158.77 o 6 12 0 2578.74 2667.22 345.56 o 7 12 0 528.42 551.86 90.95 o 8 12 0 302.90 368.33 82.62 o 9 12 0 177.75 106.69 90.16 o -1 13 0 29.59 14.61 57.04 o 0 13 0 0.59 24.51 61.75 o 1 13 0 106.18 94.47 62.03 o 2 13 0 290.92 166.32 87.18 o 3 13 0 61.93 78.25 60.23 o 4 13 0 133.96 111.86 81.68 o 5 13 0 425.89 539.32 95.85 o 6 13 0 2029.75 1889.99 327.21 o 7 13 0 708.92 636.56 101.75 o 2 14 0 197.30 107.53 72.64 o 3 14 0 1466.10 1213.30 133.77 o 4 14 0 141.87 165.57 76.14 o 5 14 0 488.82 382.48 91.26 o -7 -13 1 148.81 123.82 97.61 o -6 -13 1 1779.16 1762.84 146.02 o -5 -13 1 50.62 1.12 57.02 o -4 -13 1 137.68 153.75 68.04 o -3 -13 1 207.92 170.05 71.22 o -2 -13 1 9.89 61.92 61.65 o -1 -13 1 841.79 749.65 110.63 o 0 -13 1 412.52 517.76 96.95 o 1 -13 1 421.36 539.56 186.00 o -8 -12 1 0.52 -73.90 65.42 o -7 -12 1 157.60 21.42 52.58 o -6 -12 1 426.17 465.50 83.69 o -5 -12 1 328.29 267.44 72.90 o -4 -12 1 263.44 209.68 68.13 o -3 -12 1 189.88 95.92 79.65 o -2 -12 1 71.80 123.57 58.15 o -1 -12 1 22.44 11.10 49.27 o 0 -12 1 2516.21 2401.70 158.76 o 1 -12 1 685.70 812.10 164.54 o 2 -12 1 54.87 114.33 66.50 o 3 -12 1 30.91 34.82 66.46 o -9 -11 1 42.81 -61.09 64.12 o -8 -11 1 959.05 1032.48 159.30 o -7 -11 1 10.61 76.91 50.19 o -6 -11 1 183.25 165.19 60.16 o -5 -11 1 508.28 538.94 138.92 o -4 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58.67 136.20 105.13 o -11 -7 1 128.02 159.04 90.94 o -10 -7 1 243.64 311.68 99.60 o -9 -7 1 189.11 122.46 50.08 o -8 -7 1 469.01 430.19 54.99 o -7 -7 1 1752.85 1865.65 98.15 o -6 -7 1 631.29 673.53 58.07 o -5 -7 1 5.92 15.30 50.19 o -4 -7 1 1609.61 1827.89 79.79 o -3 -7 1 590.67 608.28 51.50 o -2 -7 1 8165.96 8185.63 178.84 o -1 -7 1 822.88 840.57 61.12 o 0 -7 1 440.07 395.67 45.79 o 1 -7 1 1015.12 999.86 206.72 o 2 -7 1 3888.26 3977.50 153.63 o 3 -7 1 6132.56 5647.17 191.83 o 4 -7 1 274.16 290.60 66.93 o 5 -7 1 2993.36 2769.56 173.45 o 6 -7 1 409.49 377.75 126.94 o 7 -7 1 10.03 -16.91 50.20 o 8 -7 1 92.28 156.59 73.16 o -12 -6 1 1515.07 1488.49 191.92 o -11 -6 1 1537.62 1268.19 167.26 o -10 -6 1 34.61 45.00 67.41 o -9 -6 1 55.24 79.03 38.23 o -8 -6 1 545.59 584.14 58.46 o -7 -6 1 148.83 77.82 34.90 o -6 -6 1 2198.42 2293.18 89.41 o -5 -6 1 303.63 300.66 40.81 o -4 -6 1 47.35 51.87 24.64 o -3 -6 1 1011.95 985.36 52.27 o -2 -6 1 7150.55 7502.51 138.05 o -1 -6 1 2209.31 2065.24 65.59 o 0 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