#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/54/2225447.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_2225447_Fobs loop_ _publ_author_name 'Nilsson, Jessica' 'Nordlander, Ebbe' 'Behrens, Ulrich' 'Rehder, Dieter' _publ_section_title ; Hexakis(tetraaquasodium) decavanadate(V) dihydrate ; _journal_coeditor_code BR2141 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i30 _journal_page_last i31 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.446 _cell_angle_beta 113.582 _cell_angle_gamma 100.274 _cell_length_a 9.6144 _cell_length_b 11.7260 _cell_length_c 11.8691 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file br2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j118b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.25 _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 2 0 0 982.59 1022.49 16.33 o 3 0 0 129.50 139.05 4.65 o 4 0 0 2529.85 2492.53 26.11 o 5 0 0 598.54 642.70 13.21 o 6 0 0 4792.98 4767.70 47.57 o 7 0 0 1605.60 1583.27 24.17 o 8 0 0 865.99 838.31 17.86 o 9 0 0 2788.30 2862.60 56.75 o 10 0 0 117.86 87.83 10.88 o 11 0 0 0.41 5.44 7.00 o -11 1 0 56.70 56.74 9.33 o -10 1 0 233.39 211.42 13.99 o -9 1 0 670.55 691.02 24.87 o -8 1 0 43.21 43.71 5.75 o -7 1 0 127.30 125.26 7.64 o -6 1 0 1493.59 1460.82 21.44 o -5 1 0 131.78 125.39 6.30 o -4 1 0 1981.20 1952.12 21.97 o -3 1 0 22079.21 21795.34 214.62 o -2 1 0 2385.88 2622.62 33.06 o 1 1 0 4923.50 5192.68 42.40 o 2 1 0 1637.10 1708.62 17.02 o 3 1 0 848.44 848.06 11.73 o 4 1 0 380.52 354.24 8.19 o 5 1 0 8936.19 9204.80 78.70 o 6 1 0 7378.64 7352.95 67.09 o 7 1 0 1086.28 1157.46 20.01 o 8 1 0 1166.33 1192.45 32.65 o 9 1 0 20.45 23.32 7.00 o 10 1 0 50.05 36.53 7.77 o 11 1 0 224.56 196.65 15.55 o -11 2 0 60.21 55.96 8.55 o -10 2 0 15.86 5.44 5.44 o -9 2 0 241.17 235.18 11.18 o -8 2 0 33.43 31.18 8.94 o -7 2 0 114.03 129.44 7.84 o -6 2 0 449.34 452.25 11.50 o -5 2 0 1250.86 1180.02 17.57 o -4 2 0 1788.76 1418.73 18.12 o -3 2 0 8497.78 8527.77 140.99 o -2 2 0 12.19 23.15 5.44 o -1 2 0 590.01 652.86 15.94 o 0 2 0 2268.57 2554.08 18.22 o 1 2 0 4357.05 4710.18 40.15 o 2 2 0 19938.52 21190.15 225.13 o 3 2 0 2311.43 2080.20 21.81 o 4 2 0 4746.38 4942.55 46.29 o 5 2 0 1627.36 1694.84 21.80 o 6 2 0 4245.62 4294.87 44.14 o 7 2 0 8.88 21.76 7.00 o 8 2 0 65.76 58.29 9.33 o 9 2 0 79.16 83.94 10.88 o 10 2 0 89.19 83.17 10.88 o -11 3 0 328.98 373.87 19.43 o 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35.77 o 3 4 0 4384.88 4471.79 62.23 o 4 4 0 448.29 478.82 17.10 o 5 4 0 94.69 115.04 10.10 o 6 4 0 393.34 375.43 17.88 o 7 4 0 5.83 3.11 6.22 o 8 4 0 1608.01 1552.41 40.42 o 9 4 0 5829.65 5946.64 97.21 o 10 4 0 38.86 35.75 9.33 o -11 5 0 168.63 169.67 10.63 o -10 5 0 266.80 265.33 12.49 o -9 5 0 34.12 34.77 6.00 o -8 5 0 199.66 200.52 10.49 o -7 5 0 602.81 596.52 15.13 o -6 5 0 0.92 -0.83 3.54 o -5 5 0 2.86 7.00 3.48 o -4 5 0 359.33 389.93 10.27 o -3 5 0 266.79 289.77 8.40 o -2 5 0 2989.94 3198.12 47.44 o -1 5 0 331.16 306.32 6.28 o 0 5 0 105.99 81.26 3.59 o 1 5 0 72.68 62.34 4.40 o 2 5 0 28.04 24.48 4.27 o 3 5 0 1525.30 1488.79 31.10 o 4 5 0 3468.45 3441.73 55.21 o 5 5 0 265.82 282.93 16.32 o 6 5 0 2273.31 2255.37 45.87 o 7 5 0 1979.70 1909.31 43.53 o 8 5 0 471.46 457.05 21.76 o 9 5 0 951.50 897.80 31.09 o -11 6 0 58.94 37.12 6.79 o -10 6 0 327.44 322.99 13.45 o -9 6 0 314.94 323.99 13.62 o -8 6 0 2525.26 2489.61 35.30 o -7 6 0 428.05 404.47 17.49 o -6 6 0 792.28 750.77 16.44 o -5 6 0 2261.45 2300.13 29.22 o -4 6 0 2239.22 2274.24 27.89 o -3 6 0 1505.00 1549.28 21.03 o -2 6 0 138.70 180.04 7.84 o -1 6 0 641.11 595.66 11.26 o 0 6 0 115.38 118.61 5.97 o 1 6 0 75.98 89.49 6.61 o 2 6 0 112.37 98.16 6.05 o 4 6 0 421.66 425.96 18.66 o 5 6 0 3434.51 3379.24 59.09 o 6 6 0 2300.64 2353.30 48.98 o 7 6 0 1480.34 1379.82 37.31 o 8 6 0 79.30 86.28 10.88 o 9 6 0 208.74 181.88 15.55 o -11 7 0 405.83 415.42 16.62 o -10 7 0 354.82 342.92 14.19 o -9 7 0 1139.75 1159.35 24.44 o -8 7 0 3918.26 3866.55 47.37 o -7 7 0 195.84 192.72 11.66 o -6 7 0 1165.93 1124.09 20.54 o -5 7 0 363.91 350.81 11.76 o -4 7 0 1385.94 1435.48 27.99 o -3 7 0 746.54 731.26 14.93 o -2 7 0 355.69 331.13 13.21 o -1 7 0 1134.39 1092.10 16.76 o 0 7 0 707.31 666.62 13.46 o 1 7 0 23.42 44.08 5.50 o 2 7 0 1011.11 1015.43 18.41 o 3 7 0 4147.00 4229.66 64.55 o 5 7 0 338.54 376.21 18.65 o 6 7 0 6.13 7.77 7.77 o 7 7 0 451.79 449.27 21.76 o 8 7 0 29.07 20.99 7.00 o -10 8 0 1448.68 1440.43 38.09 o -9 8 0 860.32 869.97 21.10 o -8 8 0 2766.84 2814.60 39.63 o -7 8 0 1213.57 1278.62 23.89 o -6 8 0 197.66 183.94 9.49 o -5 8 0 2.04 1.10 12.44 o -4 8 0 157.07 166.34 8.76 o -3 8 0 427.74 399.53 15.55 o -2 8 0 1854.61 1883.77 34.99 o -1 8 0 2789.32 2852.50 32.71 o 0 8 0 1721.35 1759.04 24.72 o 1 8 0 0.85 6.81 4.65 o 2 8 0 2138.03 2147.16 29.67 o 3 8 0 729.94 748.59 17.56 o 4 8 0 161.51 167.44 9.61 o 5 8 0 190.58 185.03 10.71 o -10 9 0 345.96 335.33 25.26 o -9 9 0 348.85 369.17 26.43 o -8 9 0 10.17 12.79 4.37 o -7 9 0 1.26 24.28 4.93 o -6 9 0 768.05 780.51 18.11 o -5 9 0 8.33 9.59 9.72 o -4 9 0 0.29 0.78 5.44 o -3 9 0 5278.89 5161.92 73.11 o -2 9 0 2156.05 2102.26 39.65 o -1 9 0 317.79 307.23 10.71 o 0 9 0 48.21 40.85 5.75 o 1 9 0 3500.31 3431.94 40.13 o 2 9 0 130.28 143.93 13.60 o 3 9 0 60.17 68.22 8.16 o 4 9 0 6.98 4.66 5.50 o 5 9 0 17.03 20.45 6.30 o 6 9 0 127.79 137.43 10.40 o 7 9 0 490.09 495.09 18.11 o -10 10 0 522.70 502.13 22.54 o -9 10 0 88.08 85.59 24.10 o -8 10 0 74.74 72.61 7.18 o -7 10 0 60.41 53.12 8.94 o -6 10 0 10649.20 10516.82 99.29 o -5 10 0 2870.76 2861.92 51.31 o -4 10 0 156.04 148.46 11.66 o -3 10 0 65.01 67.62 8.55 o -2 10 0 87.49 111.15 10.88 o -1 10 0 1359.04 1323.45 22.26 o 0 10 0 747.92 763.77 28.76 o 1 10 0 1684.50 1709.96 27.21 o 2 10 0 835.23 806.10 21.38 o 3 10 0 609.05 602.76 17.31 o 4 10 0 21.08 6.22 7.77 o 5 10 0 699.63 717.96 30.31 o 6 10 0 8.55 10.04 7.08 o -9 11 0 916.98 885.77 23.34 o -8 11 0 164.70 172.35 17.88 o -7 11 0 3647.53 3741.37 65.31 o -6 11 0 3847.51 3890.00 66.09 o -5 11 0 1228.26 1287.29 32.65 o -4 11 0 877.87 904.03 27.21 o -3 11 0 1329.42 1308.30 32.65 o -2 11 0 0.33 -7.00 5.44 o -1 11 0 335.22 334.76 17.49 o 0 11 0 3589.91 3589.47 43.69 o 1 11 0 3581.68 3681.88 48.98 o 2 11 0 0.28 5.05 4.95 o 3 11 0 0.94 -10.99 5.50 o 4 11 0 0.42 -8.96 8.55 o 5 11 0 3.20 5.47 6.30 o -8 12 0 3.55 12.44 4.66 o -6 12 0 73.16 85.50 8.55 o -5 12 0 644.80 619.51 22.54 o -4 12 0 337.69 324.90 17.10 o -3 12 0 270.04 258.06 16.32 o -2 12 0 761.64 768.76 26.43 o -1 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