#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210317.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_2210317_Fobs loop_ _publ_author_name 'D\'iaz de Vivar, M. Enriqueta' 'Baggio, Sergio' 'Garland, Mar\'ia Teresa' 'Baggio, Ricardo' _publ_section_title ; Disodium nickel bis(sulfate) tetrahydrate: a nickel astrakanite ; _journal_coeditor_code LH2132 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i196 _journal_page_last i198 _journal_volume 62 _journal_year 2006 _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 100.468 _cell_angle_gamma 90.000 _cell_length_a 5.5284 _cell_length_b 8.1890 _cell_length_c 11.0343 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7610 _[local]_cod_data_source_file lh2132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vn7p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.24 _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 1223.21 1288.64 12.46 o 2 0 0 497.85 585.84 7.37 o 3 0 0 2134.55 2275.81 23.36 o 4 0 0 2109.91 2200.34 23.98 o 5 0 0 1067.64 1083.66 33.86 o 6 0 0 1258.28 1364.91 35.10 o 1 1 0 2659.85 3037.83 21.40 o 2 1 0 3345.44 3395.66 22.44 o 3 1 0 245.22 217.45 3.37 o 4 1 0 402.40 416.27 5.97 o 5 1 0 348.46 361.50 8.12 o 6 1 0 144.98 152.79 7.90 o 0 2 0 47.72 54.63 3.48 o 1 2 0 15684.25 13957.65 163.95 o 2 2 0 2753.48 2878.66 17.36 o 3 2 0 429.91 469.63 5.08 o 4 2 0 2499.60 2548.13 21.48 o 5 2 0 7.51 8.59 1.35 o 6 2 0 32.95 36.30 3.66 o 1 3 0 496.43 565.94 5.13 o 2 3 0 4377.80 4449.86 29.27 o 3 3 0 488.39 512.68 6.40 o 4 3 0 240.93 228.37 5.11 o 5 3 0 65.54 65.61 3.01 o 6 3 0 260.04 257.22 7.67 o 0 4 0 3739.41 3712.88 34.99 o 1 4 0 918.85 969.86 8.16 o 2 4 0 1532.13 1568.87 12.19 o 3 4 0 1198.37 1198.25 12.15 o 4 4 0 6.93 8.05 1.38 o 5 4 0 725.02 728.76 11.26 o 6 4 0 299.16 295.90 10.72 o 1 5 0 517.67 505.96 6.59 o 2 5 0 323.86 325.48 4.95 o 3 5 0 222.17 224.11 4.96 o 4 5 0 4.70 6.83 1.25 o 5 5 0 115.81 117.48 5.18 o 6 5 0 185.41 212.57 9.30 o 0 6 0 10.95 13.17 1.42 o 1 6 0 275.63 262.17 3.98 o 2 6 0 1208.17 1258.72 14.55 o 3 6 0 1092.10 1090.67 16.42 o 4 6 0 655.40 652.82 12.67 o 5 6 0 230.97 226.24 7.59 o 1 7 0 526.07 513.41 15.84 o 2 7 0 14.92 16.11 2.06 o 3 7 0 29.89 31.07 2.85 o 4 7 0 4.50 5.87 1.75 o 5 7 0 95.19 106.05 5.46 o 0 8 0 9.67 13.20 2.35 o 1 8 0 170.29 170.83 5.77 o 2 8 0 348.78 368.28 11.46 o 3 8 0 737.02 740.08 18.05 o 4 8 0 674.12 697.70 16.53 o 1 9 0 60.30 54.74 4.71 o 2 9 0 51.73 53.85 5.00 o 3 9 0 80.50 85.33 6.39 o 0 10 0 517.38 576.49 22.39 o 1 10 0 62.13 61.54 5.33 o 2 10 0 120.03 110.37 9.89 o -7 1 1 379.41 395.74 17.85 o -6 1 1 180.18 188.31 6.39 o -5 1 1 98.12 103.46 3.57 o -4 1 1 1716.86 1635.17 43.30 o -3 1 1 2730.10 2732.11 19.19 o -2 1 1 1796.98 1804.25 13.98 o -1 1 1 1900.67 2126.01 15.48 o 0 1 1 1099.67 1219.02 9.11 o 1 1 1 2539.85 2641.81 18.89 o 2 1 1 2073.82 2345.78 14.53 o 3 1 1 1665.77 1714.53 13.20 o 4 1 1 981.94 976.02 10.36 o 5 1 1 217.84 221.07 6.25 o 6 1 1 567.49 580.41 14.81 o -7 2 1 57.58 62.67 7.41 o -6 2 1 6.98 4.91 1.60 o -5 2 1 695.99 682.31 11.93 o -4 2 1 303.26 286.29 4.87 o -3 2 1 139.09 143.24 2.96 o -2 2 1 2691.39 3049.82 22.81 o -1 2 1 3607.15 3770.30 27.79 o 0 2 1 194.45 238.73 2.44 o 1 2 1 130.06 148.13 2.58 o 2 2 1 1568.96 1724.46 12.55 o 3 2 1 637.44 611.56 6.22 o 4 2 1 453.53 438.37 8.91 o 5 2 1 158.78 150.78 4.47 o 6 2 1 28.43 26.29 3.53 o -6 3 1 425.64 441.70 10.22 o -5 3 1 731.18 721.83 10.78 o -4 3 1 115.57 112.07 3.03 o -3 3 1 2405.37 2373.92 19.52 o -2 3 1 1224.34 1312.07 10.09 o -1 3 1 254.01 227.45 2.75 o 0 3 1 2734.36 2798.68 20.80 o 1 3 1 1081.80 1235.64 9.43 o 2 3 1 4186.15 4314.48 28.59 o 3 3 1 1533.90 1514.48 13.71 o 4 3 1 63.99 67.78 3.65 o 5 3 1 998.23 998.68 13.46 o 6 3 1 17.67 22.02 3.42 o -6 4 1 17.23 14.90 3.06 o -5 4 1 26.16 26.31 3.52 o -4 4 1 1712.90 1689.62 18.22 o -3 4 1 51.58 47.11 1.93 o -2 4 1 463.27 463.20 4.89 o -1 4 1 86.98 105.15 3.19 o 0 4 1 5456.39 5670.96 36.58 o 1 4 1 287.49 331.88 3.96 o 2 4 1 648.87 609.62 6.11 o 3 4 1 25.38 22.79 1.69 o 4 4 1 1576.51 1560.42 17.47 o 5 4 1 0.62 1.88 1.36 o 6 4 1 242.34 247.76 7.72 o -6 5 1 116.01 118.99 7.47 o -5 5 1 845.57 862.52 17.13 o -4 5 1 473.20 452.09 9.75 o -3 5 1 926.59 902.71 11.92 o -2 5 1 1575.24 1596.80 14.34 o -1 5 1 2366.42 2444.31 17.80 o 0 5 1 1251.68 1333.32 10.90 o 1 5 1 7187.66 7319.04 47.30 o 2 5 1 33.23 25.03 1.55 o 3 5 1 61.57 58.81 2.57 o 4 5 1 1638.74 1612.55 18.34 o 5 5 1 3.18 6.71 2.67 o 6 5 1 286.12 296.94 10.99 o -5 6 1 774.15 774.46 20.79 o -4 6 1 161.04 148.02 5.92 o -3 6 1 233.65 222.62 5.36 o -2 6 1 8.60 7.68 1.22 o -1 6 1 3995.51 4016.97 53.16 o 0 6 1 566.53 574.36 7.17 o 1 6 1 27.32 24.83 1.31 o 2 6 1 191.85 183.35 5.07 o 3 6 1 1356.42 1375.44 16.81 o 4 6 1 73.08 73.87 4.03 o 5 6 1 15.14 16.07 2.60 o -5 7 1 48.55 50.76 4.12 o -4 7 1 118.30 110.02 5.13 o -3 7 1 1314.03 1383.13 20.00 o -2 7 1 382.33 373.50 7.17 o -1 7 1 848.46 851.03 11.38 o 0 7 1 2724.22 2799.47 23.58 o 1 7 1 14.95 15.71 1.67 o 2 7 1 2632.47 2625.89 38.59 o 3 7 1 633.75 580.90 11.59 o 4 7 1 5.20 5.66 1.61 o 5 7 1 434.30 473.56 19.85 o -4 8 1 102.23 98.89 5.12 o -3 8 1 2.64 4.07 1.83 o -2 8 1 19.48 25.00 2.59 o -1 8 1 821.71 815.51 13.96 o 0 8 1 663.36 659.35 12.41 o 1 8 1 181.94 171.29 7.30 o 2 8 1 248.08 238.36 9.14 o 3 8 1 141.31 137.70 7.34 o 4 8 1 314.05 303.17 11.67 o -3 9 1 14.28 18.16 3.58 o -2 9 1 874.04 896.60 20.08 o -1 9 1 103.59 105.77 4.90 o 0 9 1 333.59 346.63 8.77 o 1 9 1 1394.59 1439.38 34.49 o 2 9 1 10.52 13.25 3.28 o 3 9 1 344.55 336.13 12.29 o -2 10 1 73.18 78.33 6.07 o -1 10 1 33.84 28.33 3.98 o 0 10 1 96.03 110.05 9.53 o 1 10 1 2.51 2.28 2.98 o 2 10 1 63.87 68.66 8.36 o -7 0 2 514.54 592.20 22.39 o -6 0 2 2117.96 2289.93 35.18 o -5 0 2 504.92 478.23 11.61 o -4 0 2 2112.79 2077.19 117.41 o -3 0 2 76.12 103.06 2.85 o -2 0 2 1034.53 979.50 14.06 o -1 0 2 9081.29 8674.15 99.88 o 0 0 2 1869.15 2100.65 19.32 o 1 0 2 1032.98 1086.53 12.75 o 2 0 2 6230.10 5990.11 55.31 o 3 0 2 1910.45 2010.17 24.37 o 4 0 2 2253.08 2296.07 25.23 o 5 0 2 793.76 782.64 23.14 o 6 0 2 67.73 61.25 7.22 o -7 1 2 320.97 354.22 16.74 o -6 1 2 52.02 65.23 3.81 o -5 1 2 27.93 25.71 2.07 o -4 1 2 746.11 758.26 8.65 o -3 1 2 3998.33 4107.08 27.46 o -2 1 2 267.25 330.22 3.38 o -1 1 2 2006.63 2229.64 14.79 o 0 1 2 4014.26 4341.49 24.80 o 1 1 2 6493.04 6613.06 45.09 o 2 1 2 10.41 12.12 0.63 o 3 1 2 1535.16 1623.37 12.77 o 4 1 2 474.30 465.01 8.07 o 5 1 2 523.34 496.02 12.52 o 6 1 2 14.65 13.65 2.82 o -7 2 2 177.91 182.32 8.34 o -6 2 2 236.88 224.71 7.02 o -5 2 2 2727.95 2814.63 27.45 o -4 2 2 804.11 775.03 10.67 o -3 2 2 836.77 817.71 8.52 o -2 2 2 300.69 241.41 3.45 o -1 2 2 1789.30 1804.65 12.47 o 0 2 2 3034.52 3313.20 23.53 o 1 2 2 4819.82 4643.18 29.91 o 2 2 2 2950.34 3086.64 21.01 o 3 2 2 7140.73 7140.78 44.74 o 4 2 2 405.13 385.54 6.89 o 5 2 2 3.92 8.38 2.03 o 6 2 2 367.23 375.69 15.70 o -6 3 2 9.34 10.94 2.66 o -5 3 2 55.89 53.66 2.39 o -4 3 2 794.00 782.52 15.25 o -3 3 2 235.40 231.57 3.98 o -2 3 2 101.82 99.30 3.38 o -1 3 2 775.25 871.92 7.01 o 0 3 2 25.14 10.74 1.66 o 1 3 2 2991.79 3267.12 21.92 o 2 3 2 918.68 963.31 8.18 o 3 3 2 267.37 269.10 5.22 o 4 3 2 796.40 808.20 11.08 o 5 3 2 118.36 109.26 3.98 o 6 3 2 42.79 42.41 4.38 o -6 4 2 595.42 642.70 26.55 o -5 4 2 159.16 156.01 5.66 o -4 4 2 695.68 685.67 10.05 o -3 4 2 863.71 889.85 9.55 o -2 4 2 752.50 749.27 7.89 o -1 4 2 2777.72 2731.31 18.93 o 0 4 2 53.36 39.32 1.44 o 1 4 2 1899.10 2071.11 15.19 o 2 4 2 3264.89 3302.11 25.44 o 3 4 2 5.67 7.00 1.14 o 4 4 2 1121.93 1151.98 14.30 o 5 4 2 838.34 829.64 12.40 o 6 4 2 9.70 14.17 2.41 o -6 5 2 4.79 3.36 2.12 o -5 5 2 0.11 1.70 1.30 o -4 5 2 94.78 81.57 3.28 o -3 5 2 12.50 13.31 1.47 o -2 5 2 123.93 120.26 5.92 o -1 5 2 123.91 138.52 2.99 o 0 5 2 209.59 203.68 3.14 o 1 5 2 314.57 323.87 4.28 o 2 5 2 319.55 318.55 4.98 o 3 5 2 0.74 2.67 1.00 o 4 5 2 12.59 12.29 1.62 o 5 5 2 147.50 147.51 4.97 o -5 6 2 194.33 191.48 6.95 o -4 6 2 308.38 301.48 8.20 o -3 6 2 1083.42 1054.72 13.68 o -2 6 2 2086.83 2118.91 21.64 o -1 6 2 235.05 242.51 8.61 o 0 6 2 1096.75 1073.03 13.41 o 1 6 2 848.99 847.57 10.68 o 2 6 2 55.74 56.72 5.82 o 3 6 2 711.46 707.81 10.49 o 4 6 2 98.80 95.23 3.82 o 5 6 2 99.69 89.21 4.88 o -5 7 2 4.02 4.84 1.74 o -4 7 2 154.57 137.53 5.73 o -3 7 2 1.89 0.85 0.83 o -2 7 2 55.97 55.33 2.74 o -1 7 2 14.62 14.98 1.58 o 0 7 2 35.78 34.33 1.89 o 1 7 2 1.38 1.09 0.76 o 2 7 2 7.34 17.78 10.23 o 3 7 2 52.92 45.05 4.33 o 4 7 2 42.17 36.17 4.25 o -4 8 2 329.40 319.79 9.35 o -3 8 2 550.23 577.90 13.06 o -2 8 2 675.59 682.00 13.41 o -1 8 2 774.46 759.15 11.69 o 0 8 2 462.72 465.92 8.34 o 1 8 2 177.66 173.12 7.38 o 2 8 2 151.57 145.00 7.19 o 3 8 2 149.29 132.82 7.29 o -3 9 2 158.18 164.27 8.54 o -2 9 2 5.12 6.46 1.85 o -1 9 2 105.38 109.20 4.98 o 0 9 2 2.72 5.46 1.95 o 1 9 2 232.92 222.71 8.97 o 2 9 2 2.89 3.42 2.05 o -2 10 2 90.44 118.87 10.21 o -1 10 2 1040.54 1105.16 22.98 o 0 10 2 333.19 365.61 17.82 o 1 10 2 5.72 13.52 3.07 o -7 1 3 152.19 159.79 6.60 o -6 1 3 103.46 110.33 4.23 o -5 1 3 247.28 239.77 5.62 o -4 1 3 717.49 705.72 8.28 o -3 1 3 2945.26 3044.91 21.11 o -2 1 3 1311.70 1231.03 9.48 o -1 1 3 2154.67 2307.71 15.45 o 0 1 3 4159.82 4489.24 28.77 o 1 1 3 470.47 461.52 4.85 o 2 1 3 1781.58 1834.61 12.11 o 3 1 3 796.03 783.85 8.50 o 4 1 3 14.80 14.66 1.51 o 5 1 3 783.23 779.86 14.44 o 6 1 3 619.09 620.33 15.96 o -7 2 3 167.02 187.50 12.78 o -6 2 3 38.69 37.48 2.73 o -5 2 3 118.47 114.76 3.86 o -4 2 3 0.97 3.34 0.74 o -3 2 3 10.27 10.23 2.57 o -2 2 3 276.07 287.55 3.55 o -1 2 3 552.74 554.93 6.34 o 0 2 3 139.67 159.70 2.06 o 1 2 3 818.67 752.71 7.14 o 2 2 3 496.63 515.73 6.01 o 3 2 3 506.20 493.75 6.03 o 4 2 3 10.25 9.85 1.38 o 5 2 3 861.96 845.08 16.54 o 6 2 3 11.35 9.96 4.40 o -6 3 3 288.44 263.34 9.92 o -5 3 3 261.97 255.03 5.94 o -4 3 3 2119.93 2065.17 18.46 o -3 3 3 407.35 375.14 15.27 o -2 3 3 1913.88 1971.15 14.24 o -1 3 3 1139.01 1033.17 9.37 o 0 3 3 13.67 25.41 0.87 o 1 3 3 5979.89 6194.49 39.78 o 2 3 3 1042.83 989.58 9.72 o 3 3 3 51.41 49.10 1.89 o 4 3 3 2053.73 2063.62 21.71 o 5 3 3 89.70 89.96 4.34 o 6 3 3 70.04 68.23 5.47 o -6 4 3 433.95 444.72 13.58 o -5 4 3 47.92 40.50 2.62 o -4 4 3 543.96 502.91 8.43 o -3 4 3 133.06 127.27 5.31 o -2 4 3 1268.31 1248.18 13.62 o -1 4 3 170.76 173.44 3.15 o 0 4 3 922.04 893.18 7.67 o 1 4 3 150.70 159.91 2.65 o 2 4 3 1530.53 1567.98 15.54 o 3 4 3 51.77 44.46 2.30 o 4 4 3 614.08 592.29 9.50 o 5 4 3 2.12 2.77 1.18 o 6 4 3 107.42 113.08 6.61 o -6 5 3 314.30 317.85 13.83 o -5 5 3 1314.02 1260.20 19.42 o -4 5 3 16.77 14.70 1.78 o -3 5 3 1350.01 1321.18 15.42 o -2 5 3 2005.82 1950.25 19.73 o -1 5 3 99.34 95.55 2.52 o 0 5 3 1889.00 1966.55 16.84 o 1 5 3 10.12 16.90 1.18 o 2 5 3 98.07 108.91 4.81 o 3 5 3 3062.42 3066.83 34.04 o 4 5 3 449.19 437.50 8.28 o 5 5 3 647.73 665.79 11.39 o -5 6 3 96.96 91.42 4.81 o -4 6 3 60.40 57.94 3.00 o -3 6 3 917.36 907.83 12.51 o -2 6 3 127.71 120.30 3.78 o -1 6 3 153.84 148.69 3.44 o 0 6 3 527.90 504.54 6.82 o 1 6 3 1031.15 1010.65 13.23 o 2 6 3 39.88 30.67 2.53 o 3 6 3 86.70 90.92 4.19 o 4 6 3 46.89 43.27 3.02 o 5 6 3 354.41 358.96 8.29 o -5 7 3 85.20 84.71 10.12 o -4 7 3 1758.12 1800.87 25.22 o -3 7 3 212.90 210.93 5.67 o -2 7 3 2.88 3.22 0.93 o -1 7 3 1006.08 1028.86 13.21 o 0 7 3 10.34 12.50 1.30 o 1 7 3 405.50 419.42 10.10 o 2 7 3 1751.92 1741.50 22.81 o 3 7 3 216.02 206.54 8.06 o 4 7 3 820.46 845.59 19.89 o -4 8 3 8.12 8.85 2.14 o -3 8 3 32.37 34.30 2.72 o -2 8 3 749.25 724.26 11.43 o -1 8 3 95.59 99.82 5.98 o 0 8 3 214.15 191.26 5.03 o 1 8 3 104.42 102.15 4.42 o 2 8 3 152.97 168.97 7.90 o 3 8 3 154.59 148.28 7.83 o -3 9 3 203.05 214.35 7.57 o -2 9 3 453.14 458.61 9.32 o -1 9 3 44.18 47.35 4.45 o 0 9 3 515.30 530.71 13.97 o 1 9 3 108.39 101.38 6.19 o 2 9 3 86.51 80.60 5.86 o -2 10 3 87.69 107.59 9.68 o -1 10 3 120.96 124.84 7.15 o 0 10 3 0.04 4.35 2.77 o -7 0 4 773.08 852.91 27.58 o -6 0 4 12.05 12.30 2.58 o -5 0 4 2.87 4.40 1.59 o -4 0 4 5450.88 5352.69 64.10 o -3 0 4 1211.55 1238.14 14.36 o -2 0 4 8103.16 7912.51 70.51 o -1 0 4 14439.88 13691.20 134.29 o 0 0 4 5025.53 5284.03 47.38 o 1 0 4 1133.39 1406.44 14.76 o 2 0 4 286.86 286.35 5.81 o 3 0 4 1478.34 1497.23 21.95 o 4 0 4 5246.17 5250.50 63.18 o 5 0 4 328.60 335.89 14.96 o 6 0 4 263.60 243.64 13.90 o -7 1 4 36.56 38.05 6.29 o -6 1 4 57.39 63.72 3.41 o -5 1 4 311.81 314.56 6.62 o -4 1 4 85.45 103.14 3.53 o -3 1 4 560.97 513.61 6.23 o -2 1 4 91.38 83.61 1.68 o -1 1 4 3.46 15.04 0.70 o 0 1 4 0.03 2.24 0.43 o 1 1 4 149.35 128.58 2.69 o 2 1 4 5.22 7.33 1.03 o 3 1 4 2.27 3.87 1.17 o 4 1 4 61.14 53.19 2.55 o 5 1 4 0.61 0.47 0.92 o 6 1 4 80.97 71.47 5.45 o -6 2 4 302.08 324.00 8.79 o -5 2 4 1569.88 1547.35 22.86 o -4 2 4 332.49 310.09 5.17 o -3 2 4 4852.78 4749.19 35.25 o -2 2 4 2417.66 2575.98 15.92 o -1 2 4 114.76 108.56 1.58 o 0 2 4 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