#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/33/2013312.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_2013312_Fobs loop_ _publ_author_name 'Falvello, Larry R.' 'Ferrer, Daniel' 'Soler, Tatiana' 'Tom\'as, Milagros' _publ_section_title ; Hexaaquanickel diorotate(1--) dihydrate at 150K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m149 _journal_page_last m151 _journal_volume 59 _journal_year 2003 _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 97.932 _cell_angle_gamma 90.000 _cell_length_a 10.7908 _cell_length_b 12.8626 _cell_length_c 6.8482 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ln1162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x2 in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.40 _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 2 0 0 6150.84 5777.04 62.39 o 3 0 0 5609.13 5733.67 75.71 o 4 0 0 259.65 200.06 26.30 o 5 0 0 3603.36 3572.58 76.99 o 6 0 0 10878.24 11319.45 152.81 o 7 0 0 602.08 564.63 42.78 o 8 0 0 66.20 64.82 14.62 o 9 0 0 270.36 291.30 21.51 o 10 0 0 711.40 776.38 115.43 o 11 0 0 30.90 41.34 17.66 o 12 0 0 662.16 642.62 54.91 o 13 0 0 11.12 35.93 26.87 o 1 1 0 986.37 1068.71 27.29 o 2 1 0 327.06 348.62 35.89 o 3 1 0 1983.67 1976.67 70.78 o 4 1 0 232.91 204.15 16.57 o 5 1 0 1.16 8.47 12.57 o 6 1 0 217.93 252.06 18.11 o 7 1 0 347.59 338.67 33.99 o 8 1 0 390.78 381.86 24.47 o 9 1 0 171.09 189.41 52.42 o 10 1 0 722.18 749.85 57.26 o 11 1 0 20.14 1.84 25.14 o 12 1 0 7.08 4.16 32.25 o 13 1 0 10.10 31.18 36.05 o 0 2 0 2161.51 2070.87 47.13 o 1 2 0 2155.87 2092.78 36.95 o 2 2 0 7307.52 7519.72 143.55 o 3 2 0 1748.69 1726.53 45.02 o 4 2 0 1166.84 1138.43 42.27 o 5 2 0 4878.87 4763.13 89.28 o 6 2 0 138.15 113.66 13.64 o 7 2 0 1335.04 1356.96 91.29 o 8 2 0 349.45 305.69 26.83 o 9 2 0 430.78 427.10 30.91 o 10 2 0 165.43 166.80 21.05 o 11 2 0 356.74 396.99 32.82 o 12 2 0 993.50 892.22 86.08 o 13 2 0 452.69 469.25 41.21 o 1 3 0 1991.84 2024.26 45.31 o 2 3 0 350.71 276.05 29.44 o 3 3 0 25.44 27.28 7.13 o 4 3 0 4305.76 4526.43 82.44 o 5 3 0 6.65 6.29 8.53 o 6 3 0 0.10 19.25 19.93 o 7 3 0 0.58 11.83 14.97 o 8 3 0 195.20 230.27 19.77 o 9 3 0 40.26 34.39 18.66 o 10 3 0 385.20 376.22 64.91 o 11 3 0 873.05 899.34 175.96 o 12 3 0 30.02 35.65 24.23 o 13 3 0 9.80 6.52 26.10 o 0 4 0 331.75 263.94 28.11 o 1 4 0 908.27 1100.15 39.23 o 2 4 0 295.04 283.67 19.75 o 3 4 0 4206.85 4870.83 82.97 o 4 4 0 5984.87 6180.06 99.10 o 5 4 0 2098.91 2076.40 87.07 o 6 4 0 1106.44 1104.27 59.28 o 7 4 0 886.31 782.30 85.17 o 8 4 0 195.55 194.43 39.77 o 9 4 0 27.07 55.77 41.92 o 10 4 0 2105.47 2160.74 199.53 o 11 4 0 1837.72 1864.01 109.30 o 12 4 0 326.03 322.12 31.17 o 13 4 0 220.67 234.43 30.47 o 1 5 0 2891.64 2970.29 62.97 o 2 5 0 1371.86 1451.13 64.58 o 3 5 0 27.35 40.27 10.50 o 4 5 0 268.60 294.60 36.14 o 5 5 0 161.17 159.08 13.82 o 6 5 0 25.80 31.68 12.10 o 7 5 0 445.18 459.25 31.59 o 8 5 0 546.45 569.06 60.20 o 9 5 0 65.52 94.42 24.39 o 10 5 0 507.48 453.45 34.37 o 11 5 0 0.66 0.53 24.15 o 12 5 0 46.01 86.40 25.90 o 13 5 0 48.80 65.15 29.31 o 0 6 0 5862.46 5960.40 133.13 o 1 6 0 762.62 710.17 39.53 o 2 6 0 2215.58 2302.06 64.36 o 3 6 0 777.33 788.61 44.80 o 4 6 0 151.28 141.63 19.02 o 5 6 0 780.72 753.99 51.66 o 6 6 0 3067.74 3194.90 94.42 o 7 6 0 2237.42 2266.54 87.88 o 8 6 0 1210.79 1112.09 160.00 o 9 6 0 1557.12 1519.04 122.21 o 10 6 0 152.34 156.14 23.63 o 11 6 0 182.54 210.34 30.10 o 12 6 0 1018.75 992.99 77.24 o 1 7 0 950.94 983.60 50.21 o 2 7 0 1508.93 1617.14 59.46 o 3 7 0 475.14 512.54 34.02 o 4 7 0 23.92 10.17 11.11 o 5 7 0 70.08 70.21 12.45 o 6 7 0 444.37 472.18 31.91 o 7 7 0 1263.38 1156.80 71.85 o 8 7 0 35.02 44.13 14.68 o 9 7 0 33.29 33.82 17.07 o 10 7 0 7.22 -21.84 21.84 o 11 7 0 0.43 0.97 25.62 o 12 7 0 4.54 23.62 27.66 o 0 8 0 4769.30 4706.33 141.73 o 1 8 0 1251.02 1212.63 116.67 o 2 8 0 320.79 273.82 19.66 o 3 8 0 436.50 463.16 35.89 o 4 8 0 850.10 827.11 52.03 o 5 8 0 3572.72 3391.57 143.55 o 6 8 0 1006.23 988.31 70.44 o 7 8 0 2443.26 2422.89 98.79 o 8 8 0 3.81 12.02 15.20 o 9 8 0 662.38 749.17 58.06 o 10 8 0 1238.36 1191.34 82.39 o 11 8 0 677.08 650.44 52.99 o 12 8 0 771.28 792.60 65.25 o 1 9 0 18.70 24.68 12.98 o 2 9 0 32.73 29.38 12.13 o 3 9 0 881.43 910.92 58.82 o 4 9 0 43.23 34.16 14.20 o 5 9 0 590.09 616.39 44.13 o 6 9 0 22.50 47.17 24.06 o 7 9 0 584.78 591.75 84.92 o 8 9 0 0.82 28.29 15.37 o 9 9 0 485.22 464.07 33.81 o 10 9 0 42.42 67.42 50.69 o 11 9 0 1.41 -11.53 25.17 o 0 10 0 82.68 69.62 27.29 o 1 10 0 48.79 37.99 18.69 o 2 10 0 2111.36 2174.23 85.25 o 3 10 0 163.42 134.45 17.03 o 4 10 0 410.13 393.67 26.53 o 5 10 0 1581.88 1542.32 121.39 o 6 10 0 28.38 19.17 15.95 o 7 10 0 339.30 350.52 21.91 o 8 10 0 1257.14 1322.10 92.45 o 9 10 0 40.29 30.54 18.99 o 10 10 0 800.77 820.28 58.70 o 11 10 0 326.27 340.67 38.86 o 1 11 0 245.07 257.88 24.52 o 2 11 0 12.41 -3.58 18.19 o 3 11 0 3.44 4.73 21.42 o 4 11 0 71.97 60.96 14.50 o 5 11 0 38.66 30.83 15.59 o 6 11 0 329.56 359.68 29.82 o 7 11 0 137.28 88.78 21.25 o 8 11 0 2.04 -22.10 27.87 o 9 11 0 158.16 127.15 21.32 o 10 11 0 167.92 170.28 23.56 o 0 12 0 3304.01 3126.81 148.84 o 1 12 0 1467.09 1431.00 180.92 o 2 12 0 3.63 -9.23 22.16 o 3 12 0 1142.96 1061.54 71.06 o 4 12 0 50.48 51.02 15.67 o 5 12 0 1472.39 1353.38 87.57 o 6 12 0 742.15 716.07 55.06 o 7 12 0 364.18 340.12 26.38 o 8 12 0 50.87 47.65 29.60 o 9 12 0 102.85 80.84 23.05 o 1 13 0 48.94 51.72 17.24 o 2 13 0 24.48 12.04 17.07 o 3 13 0 22.37 37.54 35.72 o 4 13 0 1.12 1.53 18.65 o 5 13 0 103.91 123.10 19.88 o 6 13 0 103.09 127.00 19.81 o 7 13 0 0.07 28.55 25.63 o 8 13 0 27.26 5.00 22.78 o 0 14 0 1755.06 1647.66 131.48 o 1 14 0 712.28 691.62 51.30 o 2 14 0 781.31 763.44 43.40 o 3 14 0 1366.79 1233.24 81.34 o 4 14 0 534.67 605.54 48.06 o 5 14 0 140.63 153.09 23.15 o 6 14 0 650.75 592.50 43.21 o 7 14 0 504.17 537.36 39.16 o 1 15 0 142.64 156.58 49.78 o 2 15 0 62.37 57.49 20.34 o 3 15 0 8.61 -3.24 19.86 o 4 15 0 223.86 260.53 28.08 o 5 15 0 49.89 86.10 45.15 o 6 15 0 72.41 88.77 23.91 o 0 16 0 146.74 154.79 32.74 o 1 16 0 566.02 510.47 28.71 o 2 16 0 214.71 240.04 37.95 o 3 16 0 101.45 149.03 25.96 o -13 1 1 115.65 60.69 34.56 o -12 1 1 773.54 726.18 59.54 o -11 1 1 845.71 920.16 83.19 o -10 1 1 972.69 857.49 79.22 o -9 1 1 1821.93 1604.17 119.73 o -8 1 1 13.64 6.62 20.67 o -7 1 1 4636.48 4636.54 147.19 o -6 1 1 3126.10 2981.93 109.15 o -5 1 1 7850.70 7391.08 150.99 o -4 1 1 11418.52 11411.59 165.05 o -3 1 1 3341.09 3377.02 85.00 o -2 1 1 3062.73 3115.89 73.10 o -1 1 1 3922.29 3861.25 66.65 o 0 1 1 4031.21 4021.67 64.83 o 1 1 1 6800.10 6818.54 92.78 o 2 1 1 151.76 128.17 12.90 o 3 1 1 821.27 756.11 53.75 o 4 1 1 842.37 745.36 57.88 o 5 1 1 6.17 5.13 14.39 o 6 1 1 4901.53 5006.66 143.38 o 7 1 1 15.87 7.61 18.19 o 8 1 1 361.81 374.58 45.15 o 9 1 1 306.10 272.38 36.05 o 10 1 1 240.44 217.14 33.41 o 11 1 1 977.34 953.57 91.62 o 12 1 1 706.86 666.97 55.57 o 13 1 1 341.81 334.56 39.03 o -13 2 1 171.78 236.49 33.08 o -12 2 1 0.01 -27.95 27.95 o -11 2 1 5.04 9.92 26.46 o -10 2 1 1.36 6.62 23.15 o -9 2 1 346.90 302.64 28.61 o -8 2 1 2.08 -2.15 21.50 o -7 2 1 148.53 141.89 19.85 o -6 2 1 24.17 38.04 14.88 o -5 2 1 908.06 843.26 63.67 o -4 2 1 309.36 295.86 35.72 o -3 2 1 27.45 37.38 10.91 o -2 2 1 1880.35 1831.89 60.53 o -1 2 1 905.04 961.18 46.97 o 0 2 1 1002.10 1010.30 44.82 o 1 2 1 2079.37 2048.87 62.84 o 2 2 1 1.31 0.00 10.75 o 3 2 1 0.00 -3.31 10.75 o 4 2 1 1623.51 1675.28 73.43 o 5 2 1 70.87 42.67 14.72 o 6 2 1 1531.61 1684.71 90.63 o 7 2 1 562.18 492.50 51.76 o 8 2 1 38.16 49.28 26.13 o 9 2 1 337.99 419.73 57.39 o 10 2 1 0.00 -14.72 26.46 o 11 2 1 6.99 18.69 30.93 o 12 2 1 289.93 293.22 35.23 o 13 2 1 5.38 23.32 35.72 o -13 3 1 212.35 234.01 43.83 o -12 3 1 53.46 89.47 28.11 o -11 3 1 2469.28 2494.40 159.26 o -10 3 1 42.02 67.31 22.82 o -9 3 1 636.50 609.25 72.27 o -8 3 1 1035.52 968.79 93.44 o -7 3 1 409.65 414.44 39.36 o -6 3 1 627.82 655.23 68.14 o -5 3 1 3936.22 3738.04 114.44 o -4 3 1 9.77 4.30 11.58 o -3 3 1 1977.84 1983.22 70.12 o -2 3 1 2626.61 2669.04 76.24 o -1 3 1 1857.90 1754.33 63.17 o 0 3 1 3254.76 2945.22 74.25 o 1 3 1 10429.49 10576.43 136.77 o 2 3 1 731.92 671.60 47.79 o 3 3 1 1707.42 2024.23 77.40 o 4 3 1 961.01 973.58 62.18 o 5 3 1 2243.93 2206.64 91.78 o 6 3 1 1928.79 2041.92 100.22 o 7 3 1 2254.88 2105.43 125.36 o 8 3 1 3964.00 3744.82 167.20 o 9 3 1 312.52 292.39 30.10 o 10 3 1 2491.57 2087.90 159.09 o 11 3 1 275.16 458.43 50.94 o 12 3 1 472.17 450.32 53.25 o 13 3 1 1086.08 963.00 108.32 o -13 4 1 20.14 65.99 31.75 o -12 4 1 26.56 16.70 29.77 o -11 4 1 277.29 315.87 37.38 o -10 4 1 103.34 112.95 25.63 o -9 4 1 415.10 394.43 29.11 o -8 4 1 4.18 2.48 21.50 o -7 4 1 21.18 -15.38 18.19 o -6 4 1 628.99 733.29 67.47 o -5 4 1 5.76 9.26 13.73 o -4 4 1 32.92 27.29 12.40 o -3 4 1 357.41 305.95 29.11 o -2 4 1 4196.11 3975.36 99.89 o -1 4 1 841.46 884.94 52.59 o 0 4 1 3595.23 3597.47 91.78 o 1 4 1 224.81 227.23 26.63 o 2 4 1 8.79 -11.08 11.08 o 3 4 1 1462.81 1536.20 74.09 o 4 4 1 27.28 25.96 13.73 o 5 4 1 574.72 569.40 52.59 o 6 4 1 381.41 392.77 32.91 o 7 4 1 458.14 493.49 58.87 o 8 4 1 0.01 -19.85 28.28 o 9 4 1 299.80 235.83 33.74 o 10 4 1 63.00 63.84 32.91 o 11 4 1 0.55 21.00 33.74 o 12 4 1 1.61 -1.16 36.22 o 13 4 1 1.97 -33.57 41.84 o -13 5 1 380.04 420.06 41.68 o -12 5 1 337.07 285.28 39.36 o -11 5 1 1039.77 1217.51 128.66 o -10 5 1 448.53 578.49 67.14 o -9 5 1 372.47 422.87 34.73 o -8 5 1 9.04 3.31 22.99 o -7 5 1 324.65 336.21 33.74 o -6 5 1 1345.43 1308.47 90.79 o -5 5 1 392.52 305.12 32.58 o -4 5 1 1563.75 1444.91 80.37 o -3 5 1 679.71 696.90 56.72 o -2 5 1 27.93 20.84 11.08 o -1 5 1 1470.87 1473.52 69.62 o 0 5 1 3370.57 3242.74 95.09 o 1 5 1 3023.86 3019.81 96.08 o 2 5 1 1665.50 1610.62 76.24 o 3 5 1 3803.37 3690.75 112.46 o 4 5 1 1222.12 979.54 71.44 o 5 5 1 3074.55 3140.20 121.39 o 6 5 1 1998.01 1832.72 103.20 o 7 5 1 1667.55 1649.48 114.61 o 8 5 1 545.40 596.02 57.55 o 9 5 1 289.56 330.76 54.41 o 10 5 1 722.95 806.55 73.92 o 11 5 1 402.35 397.40 42.50 o 12 5 1 613.33 611.57 74.25 o -13 6 1 3.10 -35.89 37.21 o -12 6 1 3.35 -14.39 33.57 o -11 6 1 27.66 16.54 31.75 o -10 6 1 149.32 96.42 30.43 o -9 6 1 105.75 140.08 25.14 o -8 6 1 989.39 1043.21 97.74 o -7 6 1 503.43 498.45 45.31 o -6 6 1 46.56 35.06 18.69 o -5 6 1 3.65 19.68 16.21 o -4 6 1 174.15 164.55 16.54 o -3 6 1 775.17 885.27 69.46 o -2 6 1 129.42 171.66 18.69 o -1 6 1 3399.96 3901.44 118.91 o 0 6 1 38.63 72.10 12.90 o 1 6 1 613.39 578.99 54.74 o 2 6 1 0.67 8.10 13.56 o 3 6 1 322.23 456.11 46.47 o 4 6 1 42.51 25.80 16.87 o 5 6 1 1586.01 1643.20 103.86 o 6 6 1 285.25 256.83 30.43 o 7 6 1 238.46 240.96 25.96 o 8 6 1 55.03 63.84 22.99 o 9 6 1 15.32 12.40 31.59 o 10 6 1 0.11 18.52 34.40 o 11 6 1 15.59 77.23 38.04 o 12 6 1 40.61 -1.16 43.83 o -12 7 1 1366.68 1341.88 145.70 o -11 7 1 633.18 610.91 70.12 o -10 7 1 616.15 620.17 71.94 o -9 7 1 1714.76 1769.05 132.47 o -8 7 1 31.31 45.98 21.00 o -7 7 1 447.66 441.89 52.92 o -6 7 1 2976.84 2834.42 143.88 o -5 7 1 999.14 986.15 84.18 o -4 7 1 1603.65 1502.13 90.63 o -3 7 1 4231.97 4456.61 141.07 o -2 7 1 7.30 13.40 14.06 o -1 7 1 1701.90 1737.46 89.30 o 0 7 1 7044.61 7395.88 162.57 o 1 7 1 311.87 307.44 31.75 o 2 7 1 4713.46 4690.95 138.26 o 3 7 1 3196.83 3231.99 121.88 o 4 7 1 519.56 547.07 56.72 o 5 7 1 1700.62 1900.20 110.47 o 6 7 1 5134.58 5222.15 174.47 o 7 7 1 7.96 45.31 20.67 o 8 7 1 579.44 564.77 72.77 o 9 7 1 458.39 492.00 65.49 o 10 7 1 22.06 11.25 35.06 o 11 7 1 168.79 209.70 42.17 o 12 7 1 1024.70 969.94 117.58 o -12 8 1 247.91 300.66 38.53 o -11 8 1 106.19 78.72 33.90 o -10 8 1 83.38 115.10 29.27 o -9 8 1 1.44 6.62 23.98 o -8 8 1 210.41 218.13 25.63 o -7 8 1 3.21 -16.54 21.50 o -6 8 1 245.91 219.62 24.97 o -5 8 1 2.33 -7.11 20.34 o -4 8 1 1.00 -9.59 17.53 o -3 8 1 577.11 514.16 55.40 o -2 8 1 1203.26 1200.65 83.19 o -1 8 1 20.58 37.38 15.71 o 0 8 1 1357.48 1517.84 91.29 o 1 8 1 0.02 -9.43 15.38 o 2 8 1 28.78 37.54 17.20 o 3 8 1 437.02 404.18 43.49 o 4 8 1 8.66 13.89 19.68 o 5 8 1 542.11 531.19 64.83 o 6 8 1 43.56 86.49 21.66 o 7 8 1 0.05 -21.83 21.83 o 8 8 1 94.04 110.97 25.30 o 9 8 1 78.35 56.06 28.78 o 10 8 1 178.54 215.82 44.82 o 11 8 1 116.50 111.13 46.14 o -11 9 1 572.35 539.96 76.07 o -10 9 1 232.62 233.02 30.93 o -9 9 1 229.95 246.58 29.60 o -8 9 1 495.84 567.58 59.87 o -7 9 1 761.32 771.16 78.89 o -6 9 1 671.31 630.59 74.42 o -5 9 1 379.87 462.23 47.63 o -4 9 1 448.15 422.05 44.49 o -3 9 1 15.03 -16.87 19.85 o -2 9 1 904.60 820.28 80.37 o -1 9 1 1132.13 988.96 85.17 o 0 9 1 1868.80 2094.68 109.15 o 1 9 1 3438.95 3613.18 139.58 o 2 9 1 90.38 100.38 19.85 o 3 9 1 731.54 676.40 68.47 o 4 9 1 473.97 521.93 54.74 o 5 9 1 750.89 798.61 87.82 o 6 9 1 1248.42 1329.14 110.64 o 7 9 1 1697.90 1775.83 128.66 o 8 9 1 820.04 999.71 101.71 o 9 9 1 60.48 61.36 27.78 o 10 9 1 186.48 130.81 44.82 o 11 9 1 625.02 665.32 61.19 o -11 10 1 56.46 54.57 34.89 o -10 10 1 8.69 -28.78 28.78 o -9 10 1 89.41 98.40 26.96 o -8 10 1 117.36 82.69 27.29 o -7 10 1 7.13 -15.55 22.66 o -6 10 1 67.20 46.47 22.16 o -5 10 1 28.05 -22.00 22.00 o -4 10 1 1669.73 1643.53 112.29 o -3 10 1 181.84 178.77 23.48 o -2 10 1 3.23 -18.36 20.84 o -1 10 1 158.94 158.76 21.50 o 0 10 1 254.32 247.74 23.65 o 1 10 1 26.33 13.23 19.85 o 2 10 1 3550.51 3368.26 149.67 o 3 10 1 0.79 -21.17 21.17 o 4 10 1 46.77 45.81 21.17 o 5 10 1 20.00 5.79 20.84 o 6 10 1 59.02 60.69 22.66 o 7 10 1 5.19 -18.19 24.64 o 8 10 1 71.43 100.55 26.96 o 9 10 1 3.17 -21.00 28.11 o 10 10 1 31.88 27.62 31.09 o -10 11 1 162.10 84.67 34.23 o -9 11 1 201.73 211.68 33.08 o -8 11 1 90.05 76.07 29.11 o -7 11 1 258.56 303.63 42.34 o -6 11 1 204.89 319.01 38.86 o -5 11 1 809.01 879.65 83.68 o -4 11 1 1775.90 1523.79 120.06 o -3 11 1 753.32 726.51 71.77 o -2 11 1 2315.36 2281.23 130.81 o 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