#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104810.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_2104810_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Stavitski, Eli' _publ_section_title ; On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110--295K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 430 _journal_page_last 440 _journal_volume 66 _journal_year 2010 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2ab' _symmetry_space_group_name_H-M 'P b n 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.8198 _cell_length_b 14.8945 _cell_length_c 14.6052 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file zb5013IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' III' _shelx_refln_list_code 4 _shelx_f_calc_maximum 531.33 _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+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, 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 0 0 -18 16677.45 15515.56 786.84 o 2 0 -18 8082.76 8368.26 367.85 o 4 0 -18 5060.04 4628.34 256.71 o 6 0 -18 9552.41 9929.82 318.75 o 1 1 -18 1079.72 1121.76 110.86 o 2 1 -18 374.34 440.15 162.38 o 3 1 -18 462.87 408.20 107.38 o 4 1 -18 169.85 132.25 104.10 o 5 1 -18 152.97 217.79 109.21 o 6 1 -18 187.19 338.34 113.41 o 7 1 -18 322.23 278.16 116.68 o 0 2 -18 159.19 51.84 138.72 o 1 2 -18 1797.68 1737.65 198.82 o 2 2 -18 20.49 -106.49 106.49 o 3 2 -18 1174.51 1198.70 116.72 o 4 2 -18 93.55 -104.47 104.47 o 5 2 -18 3255.75 3359.39 154.24 o 6 2 -18 73.60 137.00 98.95 o 1 3 -18 723.30 801.84 135.91 o 2 3 -18 0.08 150.78 103.29 o 3 3 -18 93.39 30.90 106.44 o 4 3 -18 139.80 289.93 105.15 o 5 3 -18 435.46 478.57 101.63 o 6 3 -18 302.14 417.90 101.51 o 0 4 -18 2113.17 2426.22 239.46 o 1 4 -18 44.68 -40.88 114.59 o 2 4 -18 3967.51 4141.95 169.59 o 3 4 -18 14.62 16.96 106.79 o 4 4 -18 1565.16 1850.17 127.12 o 5 4 -18 83.48 255.46 120.46 o 1 5 -18 13.62 131.48 108.38 o 2 5 -18 109.84 449.07 140.30 o 3 5 -18 67.60 23.19 182.33 o 4 5 -18 61.20 116.77 119.24 o 0 6 -18 34.61 173.86 246.94 o 1 6 -18 425.90 279.77 112.48 o 1 0 -17 38.46 53.09 123.65 o 3 0 -17 219.10 154.24 123.36 o 5 0 -17 103.97 332.90 136.56 o 7 0 -17 3.51 221.32 322.05 o 9 0 -17 210.45 -127.18 249.94 o 1 1 -17 372.07 511.41 94.59 o 2 1 -17 1665.36 1592.64 109.75 o 3 1 -17 194.10 206.31 94.38 o 4 1 -17 301.52 504.28 141.29 o 5 1 -17 94.31 -44.79 78.63 o 6 1 -17 184.38 67.08 92.97 o 7 1 -17 396.54 499.74 194.98 o 8 1 -17 172.92 78.10 93.97 o 9 1 -17 51.57 31.89 133.20 o 10 1 -17 327.86 432.26 135.62 o 0 2 -17 28.56 -6.40 114.55 o 1 2 -17 1872.99 1853.95 133.61 o 2 2 -17 44.20 41.12 86.83 o 3 2 -17 20031.65 20917.31 458.46 o 4 2 -17 23.68 -57.32 75.45 o 5 2 -17 806.21 973.82 89.33 o 6 2 -17 80.62 59.54 70.48 o 7 2 -17 1649.08 1608.93 95.54 o 8 2 -17 28.55 -68.54 94.64 o 9 2 -17 5574.58 5308.63 172.05 o 10 2 -17 13.14 117.14 99.81 o 1 3 -17 167.03 120.58 125.01 o 2 3 -17 59.33 66.09 85.40 o 3 3 -17 58.10 -76.66 76.66 o 4 3 -17 194.74 238.05 81.62 o 5 3 -17 5.81 15.12 104.25 o 6 3 -17 10.37 103.51 79.94 o 7 3 -17 104.76 120.10 78.88 o 8 3 -17 132.74 126.92 111.92 o 9 3 -17 496.16 299.48 106.78 o 0 4 -17 5854.27 5947.02 255.78 o 1 4 -17 36.11 -101.58 101.58 o 2 4 -17 3092.45 3187.13 143.27 o 3 4 -17 31.23 44.61 104.42 o 4 4 -17 4661.53 4840.30 152.58 o 5 4 -17 33.11 -34.28 74.28 o 6 4 -17 7545.18 7848.26 191.20 o 7 4 -17 62.75 126.45 83.42 o 8 4 -17 2288.40 2178.15 133.25 o 9 4 -17 53.17 -10.57 97.96 o 1 5 -17 102.31 257.30 98.21 o 2 5 -17 872.85 865.50 109.40 o 3 5 -17 189.97 57.24 86.06 o 4 5 -17 319.37 121.73 112.32 o 5 5 -17 133.78 129.23 78.82 o 6 5 -17 0.62 20.70 85.37 o 7 5 -17 268.43 179.57 87.25 o 8 5 -17 324.14 364.50 89.66 o 0 6 -17 6.19 -102.88 144.68 o 1 6 -17 3826.59 3947.51 206.67 o 2 6 -17 17.55 -75.35 93.85 o 3 6 -17 230.36 361.99 105.93 o 4 6 -17 2.72 114.57 81.49 o 5 6 -17 6337.23 6236.84 169.34 o 6 6 -17 30.74 126.01 86.48 o 7 6 -17 4616.02 4566.37 213.20 o 1 7 -17 55.16 169.82 99.94 o 2 7 -17 183.86 310.01 102.82 o 3 7 -17 72.40 157.85 106.92 o 4 7 -17 339.07 466.77 96.32 o 5 7 -17 111.14 214.38 88.80 o 0 8 -17 2799.06 2906.01 259.23 o 1 8 -17 48.25 23.44 109.98 o 2 8 -17 77.18 169.56 108.61 o 3 8 -17 1.55 -20.27 108.28 o 0 0 -16 32910.95 35222.47 1667.45 o 2 0 -16 12120.30 12332.76 368.87 o 4 0 -16 6343.80 6395.30 276.80 o 6 0 -16 8173.27 8275.99 275.48 o 8 0 -16 2755.20 2647.23 170.02 o 10 0 -16 7277.09 7825.39 327.72 o 12 0 -16 7496.09 7793.76 339.04 o 1 1 -16 367.75 343.56 90.75 o 2 1 -16 280.31 353.53 90.59 o 3 1 -16 338.14 300.11 62.70 o 4 1 -16 232.90 218.92 68.24 o 5 1 -16 299.12 333.86 77.44 o 6 1 -16 7.18 -27.80 67.06 o 7 1 -16 192.92 100.91 72.68 o 8 1 -16 55.15 90.48 83.20 o 9 1 -16 219.82 400.54 92.94 o 10 1 -16 298.05 347.25 97.61 o 11 1 -16 862.18 1054.33 116.45 o 12 1 -16 136.79 236.60 103.94 o 0 2 -16 23.90 -136.02 155.64 o 1 2 -16 4216.13 4235.71 130.89 o 2 2 -16 101.63 102.86 63.26 o 3 2 -16 2585.29 2777.44 102.51 o 4 2 -16 57.15 -27.54 63.28 o 5 2 -16 3466.74 3407.14 120.16 o 6 2 -16 9.80 12.37 60.62 o 7 2 -16 7419.03 7781.85 186.59 o 8 2 -16 21.34 -52.73 69.45 o 9 2 -16 881.07 695.20 85.16 o 10 2 -16 50.71 23.12 89.57 o 11 2 -16 5015.14 5023.13 160.91 o 12 2 -16 96.57 80.62 93.54 o 1 3 -16 1250.11 1162.48 76.69 o 2 3 -16 104.88 67.14 62.36 o 3 3 -16 342.97 332.95 101.02 o 4 3 -16 338.49 164.12 66.61 o 5 3 -16 577.54 689.21 75.67 o 6 3 -16 366.59 397.55 66.03 o 7 3 -16 834.94 871.98 77.23 o 8 3 -16 402.91 417.51 104.81 o 9 3 -16 56.98 -17.83 72.59 o 10 3 -16 83.73 101.03 77.78 o 11 3 -16 71.57 14.00 92.11 o 0 4 -16 5866.76 6215.78 263.82 o 1 4 -16 32.30 39.62 64.15 o 2 4 -16 514.88 564.33 67.43 o 3 4 -16 35.35 200.67 88.12 o 4 4 -16 2330.37 2147.03 97.04 o 5 4 -16 61.53 42.51 70.77 o 6 4 -16 443.26 452.29 125.04 o 7 4 -16 38.71 58.80 71.16 o 8 4 -16 3531.68 3588.73 119.09 o 9 4 -16 24.17 -55.45 76.84 o 10 4 -16 276.26 216.89 97.75 o 11 4 -16 77.62 102.17 84.05 o 1 5 -16 663.60 646.26 71.94 o 2 5 -16 884.03 781.43 74.92 o 3 5 -16 629.43 732.15 159.85 o 4 5 -16 161.78 150.88 72.24 o 5 5 -16 169.00 40.36 70.08 o 6 5 -16 208.68 195.18 70.51 o 7 5 -16 494.94 547.22 76.55 o 8 5 -16 86.89 99.51 74.22 o 9 5 -16 148.61 89.43 80.31 o 10 5 -16 319.62 305.21 93.46 o 0 6 -16 48.96 242.12 115.13 o 1 6 -16 1825.06 1681.19 127.58 o 2 6 -16 21.76 -41.47 108.71 o 3 6 -16 1333.26 1398.61 90.24 o 4 6 -16 28.12 44.60 73.20 o 5 6 -16 315.38 475.22 75.45 o 6 6 -16 179.35 -30.47 72.41 o 7 6 -16 1608.28 1516.87 94.55 o 8 6 -16 12.99 119.75 104.13 o 9 6 -16 1327.51 1464.08 101.04 o 10 6 -16 71.91 59.25 101.21 o 1 7 -16 164.03 251.31 77.69 o 2 7 -16 417.66 322.52 83.87 o 3 7 -16 26.79 164.86 76.39 o 4 7 -16 1.63 101.61 76.69 o 5 7 -16 104.71 5.49 74.01 o 6 7 -16 209.44 210.01 79.04 o 7 7 -16 635.97 493.69 84.19 o 8 7 -16 405.14 659.10 86.65 o 9 7 -16 350.49 299.02 97.74 o 0 8 -16 3341.35 3345.47 204.26 o 1 8 -16 11.79 25.99 75.49 o 2 8 -16 1882.13 1881.04 105.28 o 3 8 -16 1.84 -11.14 79.47 o 4 8 -16 898.62 975.15 93.43 o 5 8 -16 24.53 83.23 83.73 o 6 8 -16 7626.58 7751.93 188.63 o 7 8 -16 14.58 -41.23 87.88 o 1 9 -16 198.94 251.33 123.04 o 2 9 -16 8.04 -9.37 79.97 o 3 9 -16 71.04 -28.53 87.67 o 4 9 -16 166.80 269.97 80.81 o 5 9 -16 178.90 111.19 93.49 o 6 9 -16 230.23 242.05 87.29 o 0 10 -16 15.68 -145.71 145.71 o 1 10 -16 2994.81 3202.38 162.59 o 2 10 -16 47.53 43.19 90.12 o 3 10 -16 1437.26 1239.97 96.12 o 1 0 -15 271.43 345.07 52.97 o 3 0 -15 4.89 0.28 96.44 o 5 0 -15 90.85 112.66 108.74 o 7 0 -15 110.45 67.88 80.91 o 9 0 -15 29.17 70.39 107.55 o 11 0 -15 271.88 180.00 127.74 o 13 0 -15 56.47 -85.56 138.57 o 1 1 -15 366.64 402.55 47.24 o 2 1 -15 912.12 945.49 81.36 o 3 1 -15 299.91 225.67 98.89 o 4 1 -15 3060.21 3020.95 103.43 o 5 1 -15 925.28 984.74 82.71 o 6 1 -15 108.05 147.35 69.66 o 7 1 -15 38.77 48.91 63.86 o 8 1 -15 131.50 156.80 65.78 o 9 1 -15 155.56 161.74 66.31 o 10 1 -15 269.02 313.51 77.82 o 11 1 -15 159.18 243.01 102.13 o 12 1 -15 185.81 204.84 91.61 o 13 1 -15 75.86 38.30 114.35 o 14 1 -15 1198.56 1392.30 120.49 o 0 2 -15 22.51 19.74 94.60 o 1 2 -15 9431.89 9793.05 203.55 o 2 2 -15 54.57 193.72 55.71 o 3 2 -15 1291.64 1301.76 73.72 o 4 2 -15 58.49 122.07 55.23 o 5 2 -15 8791.59 8876.34 210.75 o 6 2 -15 24.11 -11.10 56.05 o 7 2 -15 11073.24 11447.02 236.12 o 8 2 -15 51.09 -30.36 58.27 o 9 2 -15 254.40 109.24 71.48 o 10 2 -15 84.07 14.41 85.41 o 11 2 -15 11359.15 11693.36 274.69 o 12 2 -15 39.92 138.31 94.15 o 13 2 -15 2956.80 2979.31 138.77 o 1 3 -15 15.27 66.01 44.88 o 2 3 -15 365.63 500.29 62.07 o 3 3 -15 181.39 266.80 59.23 o 4 3 -15 145.06 69.01 58.02 o 5 3 -15 9.27 -61.92 61.92 o 6 3 -15 382.77 439.19 59.19 o 7 3 -15 476.44 499.19 68.04 o 8 3 -15 502.15 592.39 64.36 o 9 3 -15 98.06 74.74 63.57 o 10 3 -15 487.09 383.09 73.07 o 11 3 -15 116.19 85.56 71.39 o 12 3 -15 174.42 170.87 77.45 o 13 3 -15 991.94 835.36 115.99 o 0 4 -15 7052.23 7039.45 228.41 o 1 4 -15 3.00 0.90 45.84 o 2 4 -15 5866.66 5650.88 144.96 o 3 4 -15 79.60 -57.81 57.81 o 4 4 -15 8305.20 8453.76 209.77 o 5 4 -15 32.21 -12.16 58.56 o 6 4 -15 8728.50 8753.50 193.83 o 7 4 -15 25.25 11.41 58.20 o 8 4 -15 3590.77 3871.95 116.29 o 9 4 -15 45.71 114.54 66.21 o 10 4 -15 5227.68 5154.94 172.97 o 11 4 -15 1.26 15.70 78.94 o 12 4 -15 6667.24 6931.06 194.37 o 13 4 -15 18.78 -61.97 94.55 o 1 5 -15 53.02 72.38 54.18 o 2 5 -15 753.75 888.04 68.86 o 3 5 -15 254.26 223.55 59.77 o 4 5 -15 387.48 366.54 64.70 o 5 5 -15 30.44 73.71 60.56 o 6 5 -15 298.80 357.89 62.82 o 7 5 -15 193.09 198.59 97.52 o 8 5 -15 20.79 -25.31 71.01 o 9 5 -15 64.73 -25.22 92.32 o 10 5 -15 308.30 476.64 122.65 o 11 5 -15 567.04 636.02 102.68 o 12 5 -15 509.90 467.21 103.91 o 0 6 -15 8.88 99.96 74.75 o 1 6 -15 1727.36 1614.73 73.11 o 2 6 -15 13.93 -39.53 62.84 o 3 6 -15 16402.91 16874.14 369.83 o 4 6 -15 4.07 16.70 63.18 o 5 6 -15 1094.26 1015.43 72.33 o 6 6 -15 0.60 8.46 62.53 o 7 6 -15 2965.82 2922.97 105.77 o 8 6 -15 28.69 44.01 66.13 o 9 6 -15 9578.57 10066.55 225.94 o 10 6 -15 9.11 19.81 86.09 o 11 6 -15 24.55 -64.37 96.65 o 12 6 -15 7.11 -34.36 95.01 o 1 7 -15 197.29 188.65 65.31 o 2 7 -15 285.63 362.70 62.89 o 3 7 -15 146.65 117.54 67.98 o 4 7 -15 38.29 147.20 65.88 o 5 7 -15 22.99 116.66 72.74 o 6 7 -15 38.42 4.93 63.12 o 7 7 -15 25.92 -68.32 68.32 o 8 7 -15 266.22 352.44 74.28 o 9 7 -15 142.57 39.76 85.11 o 10 7 -15 620.91 551.82 123.31 o 11 7 -15 148.95 297.31 108.47 o 0 8 -15 1331.86 1170.98 100.48 o 1 8 -15 12.12 -51.04 55.85 o 2 8 -15 1204.92 1142.93 89.88 o 3 8 -15 119.84 -0.96 66.66 o 4 8 -15 161.93 158.55 70.43 o 5 8 -15 11.77 -66.96 66.96 o 6 8 -15 1277.39 1093.11 80.73 o 7 8 -15 6.69 -97.65 104.41 o 8 8 -15 376.03 343.97 92.71 o 9 8 -15 279.92 38.48 101.13 o 10 8 -15 680.84 663.47 109.40 o 1 9 -15 83.35 56.40 61.81 o 2 9 -15 381.31 381.01 81.17 o 3 9 -15 50.37 95.49 84.65 o 4 9 -15 93.23 81.39 72.11 o 5 9 -15 131.52 170.88 73.49 o 6 9 -15 244.35 169.79 75.01 o 7 9 -15 61.04 65.86 95.96 o 8 9 -15 114.10 161.72 134.64 o 9 9 -15 241.81 213.27 103.21 o 0 10 -15 134.27 197.45 104.43 o 1 10 -15 73.12 186.41 72.01 o 2 10 -15 21.22 -81.27 81.27 o 3 10 -15 5048.68 4854.57 154.51 o 4 10 -15 17.86 -29.77 77.38 o 5 10 -15 616.38 524.95 80.99 o 6 10 -15 76.56 -8.38 98.90 o 7 10 -15 356.57 495.26 99.93 o 1 11 -15 65.40 -31.20 84.16 o 2 11 -15 299.94 231.37 86.76 o 3 11 -15 70.32 -32.62 82.04 o 4 11 -15 754.19 614.13 157.86 o 5 11 -15 230.98 127.16 94.11 o 0 0 -14 26998.43 26890.61 865.82 o 2 0 -14 7192.49 6923.70 226.03 o 4 0 -14 11923.20 12238.88 462.66 o 6 0 -14 13795.50 13907.69 383.11 o 8 0 -14 5164.03 5211.14 187.83 o 10 0 -14 1586.59 1399.48 101.33 o 12 0 -14 7760.72 8193.18 317.05 o 14 0 -14 7517.36 8245.38 337.48 o 1 1 -14 1307.03 1242.61 54.47 o 2 1 -14 358.62 310.81 44.43 o 3 1 -14 354.73 211.13 75.64 o 4 1 -14 371.84 313.64 61.56 o 5 1 -14 180.14 43.02 97.00 o 6 1 -14 240.71 235.40 49.88 o 7 1 -14 1620.97 1482.75 77.71 o 8 1 -14 134.77 37.08 49.67 o 9 1 -14 51.03 41.19 53.36 o 10 1 -14 78.81 109.32 73.35 o 11 1 -14 135.90 166.13 63.94 o 12 1 -14 412.32 480.24 76.53 o 13 1 -14 684.71 817.13 88.06 o 14 1 -14 14.41 72.33 104.55 o 15 1 -14 78.21 97.19 241.49 o 0 2 -14 171.99 150.57 94.25 o 1 2 -14 4166.95 4065.24 101.53 o 2 2 -14 13.66 21.91 38.34 o 3 2 -14 3838.40 3907.90 102.07 o 4 2 -14 111.37 48.12 50.20 o 5 2 -14 9332.32 9335.33 221.71 o 6 2 -14 114.92 109.52 48.51 o 7 2 -14 2628.54 2487.77 87.19 o 8 2 -14 4.18 -36.12 81.56 o 9 2 -14 3645.53 3779.00 120.47 o 10 2 -14 20.43 109.90 61.94 o 11 2 -14 1627.61 1463.75 82.93 o 12 2 -14 27.64 102.36 72.59 o 13 2 -14 3965.30 3973.19 136.47 o 14 2 -14 161.40 201.00 110.99 o 15 2 -14 1467.45 1435.50 167.92 o 1 3 -14 2375.29 2366.42 75.16 o 2 3 -14 683.14 557.68 46.35 o 3 3 -14 58.01 -12.50 38.72 o 4 3 -14 284.87 210.55 65.03 o 5 3 -14 226.65 125.61 83.57 o 6 3 -14 1586.64 1441.39 71.68 o 7 3 -14 2033.06 2039.94 84.34 o 8 3 -14 304.58 243.10 67.26 o 9 3 -14 411.05 434.39 63.36 o 10 3 -14 568.93 548.45 61.40 o 11 3 -14 673.05 778.70 70.40 o 12 3 -14 752.60 748.10 79.12 o 13 3 -14 70.39 -30.22 71.70 o 14 3 -14 354.58 339.78 96.22 o 15 3 -14 221.14 350.21 114.65 o 0 4 -14 17009.88 17005.30 485.13 o 1 4 -14 33.03 24.28 40.64 o 2 4 -14 1011.26 1020.99 55.45 o 3 4 -14 68.17 -5.59 39.57 o 4 4 -14 881.66 924.23 64.61 o 5 4 -14 127.15 82.53 55.78 o 6 4 -14 13600.07 13710.89 283.01 o 7 4 -14 97.68 65.73 51.61 o 8 4 -14 1102.82 1092.83 72.82 o 9 4 -14 30.45 84.88 56.70 o 10 4 -14 567.02 722.96 67.78 o 11 4 -14 18.00 146.10 62.07 o 12 4 -14 5488.58 5569.46 148.38 o 13 4 -14 38.24 -17.15 85.53 o 14 4 -14 1128.33 1256.36 125.64 o 1 5 -14 18.06 -41.98 41.98 o 2 5 -14 319.19 320.79 46.20 o 3 5 -14 137.48 127.12 43.11 o 4 5 -14 14.09 43.60 55.78 o 5 5 -14 589.85 632.38 64.30 o 6 5 -14 220.85 205.79 53.44 o 7 5 -14 513.20 471.15 58.55 o 8 5 -14 188.00 154.61 56.60 o 9 5 -14 298.71 226.47 75.75 o 10 5 -14 156.67 101.91 69.92 o 11 5 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