#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012987.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_2012987_Fobs loop_ _publ_author_name 'Higami, Tomoyuki' 'Hashimoto, Masato' 'Okeya, Seichi' _publ_section_title ; [Ni(H~2~O)~6~]~2~[Na(H~2~O)~3~]~2~[V~10~O~28~]·4H~2~O, bis(nickel hexahydrate) bis(sodium trihydrate) decavanadate tetrahydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i144 _journal_page_last i146 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.190 _cell_angle_beta 99.830 _cell_angle_gamma 109.650 _cell_length_a 10.8360 _cell_length_b 12.6060 _cell_length_c 8.3310 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file iz1023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0004214R/Ni-V' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.37 _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 0 149.54 111.84 13.31 o 3 0 0 2351.36 2294.35 52.35 o 4 0 0 5841.24 4780.07 75.64 o 5 0 0 2263.96 2050.86 72.36 o 6 0 0 162.13 305.62 36.96 o 7 0 0 248.80 171.66 40.14 o 8 0 0 2548.66 2514.23 105.42 o 9 0 0 605.71 684.17 66.94 o 10 0 0 157.91 -66.61 103.09 o 11 0 0 25.01 -67.17 110.84 o 12 0 0 66.04 131.80 121.42 o 13 0 0 1208.65 1239.50 106.75 o 14 0 0 475.99 558.41 91.18 o -14 1 0 1419.32 1507.01 117.06 o -13 1 0 1008.91 895.80 82.84 o -12 1 0 319.35 304.52 68.65 o -11 1 0 562.76 526.47 64.48 o -10 1 0 6335.62 6090.95 156.07 o -9 1 0 3071.68 3104.55 119.06 o -8 1 0 2.49 -76.57 76.57 o -7 1 0 2255.22 2161.20 86.80 o -6 1 0 141.96 60.72 34.32 o -5 1 0 2251.27 2825.46 67.94 o -4 1 0 1526.74 1761.69 52.02 o -3 1 0 7231.43 7032.18 69.55 o -2 1 0 497.48 561.80 24.70 o 1 1 0 9262.97 9429.19 56.26 o 2 1 0 21.26 -27.75 27.75 o 3 1 0 5222.39 5425.68 76.24 o 4 1 0 327.70 180.06 26.43 o 5 1 0 4158.39 4395.33 89.10 o 6 1 0 9.05 -25.67 69.82 o 7 1 0 172.78 68.24 73.36 o 8 1 0 77.34 203.73 48.64 o 9 1 0 333.51 0.65 102.09 o 10 1 0 18.61 109.44 95.97 o 11 1 0 215.09 171.54 115.93 o 12 1 0 58.96 217.92 68.14 o 13 1 0 512.36 565.26 82.11 o -14 2 0 30.08 138.42 80.10 o -13 2 0 432.24 580.28 72.58 o -12 2 0 845.98 786.76 72.66 o -11 2 0 792.64 820.06 64.16 o -10 2 0 1267.63 1405.17 109.11 o -9 2 0 24.82 70.25 84.74 o -8 2 0 1643.43 1572.67 90.26 o -7 2 0 2142.03 1989.51 84.99 o -6 2 0 2904.45 2920.05 80.98 o -5 2 0 176.16 215.91 26.85 o -4 2 0 132.91 235.12 23.82 o -3 2 0 1015.47 877.82 43.47 o -2 2 0 7200.92 6082.90 54.48 o -1 2 0 2784.18 2683.68 35.68 o 0 2 0 403.17 544.77 32.64 o 1 2 0 2529.28 2545.59 44.40 o 2 2 0 6431.05 7267.22 78.17 o 3 2 0 5342.54 5879.77 82.91 o 4 2 0 6421.25 6594.10 95.42 o 5 2 0 53.20 -65.01 65.01 o 6 2 0 195.42 180.71 39.89 o 7 2 0 326.33 229.33 47.23 o 8 2 0 566.57 510.48 54.91 o 9 2 0 171.87 80.96 101.21 o 10 2 0 76.68 159.48 108.68 o 11 2 0 138.18 198.61 68.92 o 12 2 0 142.13 -18.05 131.25 o 13 2 0 44.06 -4.04 149.07 o -14 3 0 4.40 67.22 138.72 o -13 3 0 19.50 153.69 121.65 o -12 3 0 0.80 -91.41 117.48 o -11 3 0 428.63 556.03 60.42 o -10 3 0 12.93 -3.84 95.65 o -9 3 0 357.76 351.15 51.50 o -8 3 0 2676.32 2548.95 98.43 o -7 3 0 1909.50 1770.33 81.33 o -6 3 0 1693.43 1418.86 69.95 o -5 3 0 3707.51 4023.74 77.92 o -4 3 0 2659.42 2430.84 62.60 o -3 3 0 3150.56 3522.32 58.27 o -2 3 0 212.28 204.41 18.55 o -1 3 0 18133.64 18194.42 102.42 o 0 3 0 238.32 107.98 24.07 o 1 3 0 516.70 820.33 51.10 o 2 3 0 416.24 587.67 48.11 o 3 3 0 8107.67 8641.55 101.79 o 4 3 0 275.20 142.15 37.51 o 5 3 0 3192.43 2868.68 97.30 o 6 3 0 3150.42 3201.46 100.76 o 7 3 0 1471.49 1482.89 99.56 o 8 3 0 17.35 33.77 66.39 o 9 3 0 1757.61 1477.05 125.51 o 10 3 0 3073.50 2884.28 144.99 o 11 3 0 1991.27 1878.54 149.85 o 12 3 0 5.96 -138.69 138.69 o -14 4 0 13.60 -138.17 138.17 o -13 4 0 634.08 695.60 73.61 o -12 4 0 2.80 -76.07 118.96 o -11 4 0 63.28 135.99 101.96 o -10 4 0 636.84 657.85 59.14 o -9 4 0 93.88 128.04 49.84 o -8 4 0 4588.05 4503.03 110.97 o -7 4 0 1.79 -68.39 68.39 o -6 4 0 839.13 669.93 47.38 o -5 4 0 9854.27 10323.71 114.20 o -4 4 0 42461.98 43190.54 192.85 o -3 4 0 1034.10 1216.51 49.16 o -2 4 0 1424.91 1916.05 53.98 o -1 4 0 6238.74 6940.21 84.69 o 0 4 0 14928.39 13668.15 132.48 o 1 4 0 1840.08 1946.71 70.02 o 2 4 0 1249.94 1450.00 64.63 o 3 4 0 447.19 736.37 63.61 o 4 4 0 4684.06 4550.84 102.02 o 5 4 0 809.88 718.82 56.49 o 6 4 0 445.87 327.18 51.02 o 7 4 0 338.42 312.64 54.10 o 8 4 0 35.69 78.57 100.39 o 9 4 0 2136.90 2179.90 134.86 o 10 4 0 864.32 710.25 76.04 o 11 4 0 221.55 126.94 134.68 o 12 4 0 34.74 156.77 144.24 o -14 5 0 1502.03 1560.19 151.08 o -13 5 0 989.28 1049.91 96.57 o -12 5 0 113.16 92.96 65.89 o -11 5 0 815.19 748.43 64.91 o -10 5 0 1312.64 1404.32 109.96 o -9 5 0 308.24 261.12 52.00 o -8 5 0 1274.58 1067.03 85.82 o -7 5 0 1877.53 1927.96 84.77 o -6 5 0 0.76 123.28 36.45 o -5 5 0 6596.61 7141.64 102.37 o -4 5 0 17722.24 18346.93 140.55 o -3 5 0 9272.49 10351.39 104.50 o -2 5 0 1390.67 1422.97 65.29 o -1 5 0 5624.59 5787.94 98.86 o 0 5 0 116.28 84.64 59.09 o 1 5 0 316.93 341.40 36.23 o 2 5 0 1713.35 2041.31 80.30 o 3 5 0 190.56 387.18 43.12 o 4 5 0 3225.35 3309.54 103.97 o 5 5 0 1033.64 1067.31 87.40 o 6 5 0 21.33 81.73 90.66 o 7 5 0 173.63 64.91 72.18 o 8 5 0 190.03 92.61 112.14 o 9 5 0 1387.48 1589.95 131.37 o 10 5 0 95.05 23.89 129.99 o 11 5 0 77.93 9.50 139.15 o -15 6 0 1253.81 1420.62 120.64 o -14 6 0 667.61 634.18 82.86 o -13 6 0 3.84 111.32 116.73 o -12 6 0 54.06 153.61 112.34 o -11 6 0 1406.77 1492.24 117.91 o -10 6 0 237.18 4.31 103.17 o -9 6 0 1115.48 1075.58 98.81 o -8 6 0 137.77 131.35 45.10 o -7 6 0 1351.64 1480.76 84.57 o -6 6 0 2283.91 2156.48 93.14 o -5 6 0 2650.23 2767.55 85.49 o -4 6 0 17.17 289.45 32.89 o -3 6 0 86.92 -59.87 59.87 o -2 6 0 3992.59 4177.58 88.68 o -1 6 0 41.86 -16.55 65.99 o 0 6 0 6.01 253.70 43.37 o 1 6 0 21.78 -81.38 81.38 o 2 6 0 1111.27 1180.46 90.18 o 3 6 0 2284.84 2266.90 100.66 o 4 6 0 2412.14 2455.33 106.85 o 5 6 0 208.11 234.79 56.08 o 6 6 0 1056.03 975.80 77.87 o 7 6 0 40.31 38.13 103.97 o 8 6 0 530.64 573.10 69.10 o 9 6 0 93.31 131.07 130.47 o 10 6 0 283.36 266.21 77.90 o 11 6 0 21.59 56.86 149.60 o -15 7 0 687.09 722.13 91.61 o -14 7 0 61.22 82.31 134.81 o -13 7 0 16.62 -35.80 126.06 o -12 7 0 404.21 345.51 69.85 o -11 7 0 5055.74 5332.14 155.74 o -10 7 0 86.57 140.30 54.91 o -9 7 0 26.06 46.33 87.27 o -8 7 0 58.75 131.93 48.51 o -7 7 0 552.48 630.72 55.28 o -6 7 0 681.66 708.84 54.08 o -5 7 0 3343.93 3541.12 99.63 o -4 7 0 57.94 7.60 68.75 o -3 7 0 633.18 577.37 51.50 o -2 7 0 339.55 -23.44 80.35 o -1 7 0 2471.53 2595.53 102.54 o 0 7 0 457.24 401.84 53.33 o 1 7 0 449.35 399.24 57.69 o 2 7 0 37.36 13.09 85.27 o 3 7 0 53.75 -32.97 90.26 o 4 7 0 46.20 83.46 99.31 o 5 7 0 4919.42 4600.66 146.74 o 6 7 0 1068.11 1305.84 119.89 o 7 7 0 414.39 145.64 120.27 o 8 7 0 345.78 339.49 73.83 o 9 7 0 22.19 -27.45 131.47 o 10 7 0 863.51 841.99 89.78 o -14 8 0 94.09 -134.41 143.58 o -13 8 0 146.84 11.86 130.25 o -12 8 0 286.99 90.96 124.28 o -11 8 0 90.17 16.70 105.00 o -10 8 0 371.36 424.31 58.67 o -9 8 0 51.66 -16.07 96.42 o -8 8 0 1171.92 1423.20 102.04 o -7 8 0 129.80 119.14 81.91 o -6 8 0 4.56 -16.02 73.76 o -5 8 0 1231.05 973.12 86.62 o -4 8 0 9565.05 9169.85 142.00 o -3 8 0 1587.26 1388.60 98.25 o -2 8 0 89.79 -60.22 92.74 o -1 8 0 36.10 -93.54 93.54 o 0 8 0 5818.36 6482.49 141.88 o 1 8 0 50.21 -95.42 95.42 o 2 8 0 79.90 -102.34 102.34 o 3 8 0 267.40 347.31 63.51 o 4 8 0 229.40 231.66 62.70 o 5 8 0 1145.80 1105.74 87.87 o 6 8 0 648.58 634.60 71.85 o 7 8 0 40.77 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