#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017857.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017857_Fobs loop_ _publ_author_name 'Churchard, Andrew James' 'Cyra\'nski, Micha\/l Ksawery' 'Grochala, Wojciech' _publ_section_title ; Hexaaquanickel(II) disulfato(1,4,8,11-tetraazacyclotetradecane)nickelate(II) dihydrate ; _journal_coeditor_code SF3137 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m263 _journal_page_last m265 _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 98.558 _cell_angle_beta 99.869 _cell_angle_gamma 91.640 _cell_length_a 8.0997 _cell_length_b 8.4360 _cell_length_c 9.3521 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sf3137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.93 _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 1 0 0 1717.57 1701.94 16.57 o 2 0 0 24.47 21.02 3.74 o 3 0 0 719.50 741.39 9.19 o 4 0 0 2192.98 2299.37 21.74 o 5 0 0 149.09 155.25 7.20 o 6 0 0 10.14 11.07 6.80 o 7 0 0 211.13 190.96 12.77 o 8 0 0 616.39 626.14 18.91 o 9 0 0 237.29 229.95 19.77 o -9 1 0 1244.68 1256.50 26.77 o -8 1 0 270.68 251.00 15.26 o -7 1 0 1631.28 1627.53 24.62 o -6 1 0 50.59 48.65 11.50 o -5 1 0 1559.29 1584.62 19.00 o -4 1 0 4.22 7.04 4.31 o -3 1 0 1609.33 1706.44 18.95 o -2 1 0 4138.29 4088.68 32.91 o -1 1 0 3097.03 3024.82 12.73 o 1 1 0 6819.37 6743.19 31.17 o 2 1 0 1222.73 1200.09 10.33 o 3 1 0 2054.33 1939.78 14.77 o 4 1 0 372.48 410.10 9.24 o 5 1 0 32.90 48.95 7.24 o 6 1 0 8.30 10.25 7.48 o 7 1 0 13.79 15.51 8.67 o 8 1 0 25.51 19.68 13.58 o 9 1 0 740.15 760.78 25.72 o -9 2 0 0.41 4.38 14.28 o -8 2 0 1436.95 1445.13 30.48 o -7 2 0 286.80 276.51 15.69 o -6 2 0 831.67 823.17 19.99 o -5 2 0 440.36 440.57 8.70 o -4 2 0 1568.56 1515.60 12.67 o -3 2 0 541.49 577.65 7.66 o -2 2 0 4.22 4.02 3.97 o -1 2 0 2372.32 2426.57 14.05 o 0 2 0 86.66 86.58 3.64 o 1 2 0 827.22 848.08 6.12 o 2 2 0 2310.50 2347.18 12.95 o 3 2 0 3737.59 3739.10 33.12 o 4 2 0 1526.25 1514.08 24.93 o 5 2 0 106.44 94.55 7.72 o 6 2 0 959.45 929.95 16.76 o 7 2 0 98.94 80.75 10.48 o 8 2 0 296.64 287.84 17.60 o 9 2 0 86.54 60.08 22.24 o -9 3 0 77.74 71.00 19.58 o -8 3 0 130.94 142.89 17.07 o -7 3 0 5.21 -1.47 12.43 o -6 3 0 296.54 298.56 12.02 o -5 3 0 1365.78 1362.92 16.73 o -4 3 0 275.96 283.38 7.19 o -3 3 0 1226.49 1144.10 11.82 o -2 3 0 1299.43 1305.94 12.19 o -1 3 0 3233.24 3238.83 20.12 o 0 3 0 1294.13 1296.27 9.20 o 1 3 0 1402.69 1492.55 9.10 o 2 3 0 182.39 203.94 5.70 o 3 3 0 1976.78 1969.74 14.61 o 4 3 0 96.88 106.45 7.34 o 5 3 0 1692.36 1671.70 22.57 o 6 3 0 243.73 228.07 11.20 o 7 3 0 1116.87 1116.32 19.48 o 8 3 0 169.19 162.02 16.77 o 9 3 0 223.60 212.69 27.25 o -9 4 0 58.70 63.51 20.94 o -8 4 0 105.25 116.55 16.97 o -7 4 0 65.59 63.04 14.61 o -6 4 0 801.71 791.28 17.18 o -5 4 0 32.82 28.71 7.73 o -4 4 0 410.39 405.86 9.49 o -3 4 0 3.17 4.04 5.93 o -2 4 0 12268.92 12065.06 52.62 o -1 4 0 194.77 188.87 4.91 o 0 4 0 3793.00 3770.30 28.42 o 1 4 0 118.85 116.32 5.22 o 2 4 0 1667.02 1634.95 12.80 o 3 4 0 22.27 24.31 5.41 o 4 4 0 159.77 156.00 7.97 o 5 4 0 1526.83 1495.62 17.98 o 6 4 0 339.19 347.43 12.48 o 7 4 0 147.68 145.66 13.79 o 8 4 0 831.42 836.11 22.57 o -8 5 0 17.41 18.34 16.55 o -7 5 0 1570.17 1547.31 30.16 o -6 5 0 245.99 245.67 12.82 o -5 5 0 581.34 591.44 13.77 o -4 5 0 1754.56 1794.10 18.55 o -3 5 0 1162.15 1161.93 13.22 o -2 5 0 51.95 42.70 5.71 o -1 5 0 1321.47 1273.91 13.26 o 0 5 0 67.17 64.50 4.58 o 1 5 0 2840.57 2818.10 20.10 o 2 5 0 57.49 51.54 5.69 o 3 5 0 402.87 397.29 9.01 o 4 5 0 0.26 1.74 7.07 o 5 5 0 77.15 78.60 9.11 o 6 5 0 134.69 119.37 11.95 o 7 5 0 119.06 121.23 14.77 o 8 5 0 8.57 8.55 15.07 o -8 6 0 458.43 466.53 29.82 o -7 6 0 30.00 40.70 18.46 o -6 6 0 1107.73 1110.43 26.74 o -5 6 0 163.72 158.17 11.59 o -4 6 0 806.31 764.63 15.89 o -3 6 0 1262.86 1243.62 20.03 o -2 6 0 212.01 216.99 9.65 o -1 6 0 333.26 333.37 10.60 o 0 6 0 1105.78 1098.71 15.80 o 1 6 0 593.04 601.39 11.31 o 2 6 0 771.15 785.09 12.99 o 3 6 0 682.60 678.37 12.94 o 4 6 0 1672.80 1623.22 24.63 o 5 6 0 231.46 212.78 14.27 o 6 6 0 191.09 191.46 15.21 o 7 6 0 206.91 204.61 17.40 o -7 7 0 459.37 478.81 22.96 o -6 7 0 2.60 -7.09 14.28 o -5 7 0 817.89 813.67 20.25 o -4 7 0 574.79 589.46 17.02 o -3 7 0 2170.74 2136.93 27.39 o -2 7 0 46.09 41.60 8.81 o -1 7 0 128.98 112.36 9.74 o 0 7 0 257.81 249.70 12.21 o 1 7 0 1017.50 1030.93 17.17 o 2 7 0 217.73 210.38 9.75 o 3 7 0 625.25 635.35 15.24 o 4 7 0 242.65 240.79 14.17 o 5 7 0 1445.12 1447.71 26.62 o 6 7 0 0.00 3.80 15.76 o -6 8 0 134.57 119.23 22.06 o -5 8 0 10.16 10.06 13.56 o -4 8 0 1761.67 1816.07 28.66 o -3 8 0 288.17 270.58 17.14 o -2 8 0 2154.48 2144.71 41.38 o -1 8 0 15.70 7.24 11.60 o 0 8 0 56.95 59.40 11.85 o 1 8 0 228.38 219.17 13.60 o 2 8 0 111.75 111.42 13.71 o 3 8 0 124.46 126.85 17.22 o 4 8 0 463.27 467.48 23.82 o 5 8 0 10.71 9.79 18.15 o -5 9 0 293.93 284.83 23.56 o -4 9 0 140.63 136.40 26.58 o -3 9 0 677.12 667.80 30.35 o -2 9 0 55.17 45.45 20.12 o -1 9 0 993.34 997.63 33.91 o 0 9 0 74.31 65.00 17.48 o 1 9 0 354.87 333.00 19.41 o 2 9 0 145.92 133.69 20.08 o 3 9 0 58.33 52.25 32.70 o 4 9 0 16.89 8.57 24.50 o -2 10 0 274.10 258.58 27.85 o -1 10 0 130.93 118.66 28.09 o 0 10 0 232.40 253.78 21.38 o 1 10 0 100.06 115.38 22.28 o -2 -10 1 132.43 125.14 24.34 o -1 -10 1 330.70 352.17 21.10 o 0 -10 1 88.76 90.35 26.86 o 1 -10 1 331.93 329.60 27.40 o 2 -10 1 8.71 14.31 23.06 o 3 -10 1 836.89 839.17 28.44 o -4 -9 1 1191.12 1189.00 30.70 o -3 -9 1 19.25 5.56 21.67 o -2 -9 1 538.87 526.82 18.93 o -1 -9 1 9.56 12.09 13.68 o 0 -9 1 287.74 289.44 15.48 o 1 -9 1 0.54 -6.30 15.70 o 2 -9 1 1085.12 1071.46 27.25 o 3 -9 1 69.82 55.31 14.65 o 4 -9 1 645.38 626.79 20.83 o 5 -9 1 2.99 -5.13 16.85 o -6 -8 1 79.95 75.85 21.58 o -5 -8 1 1459.93 1477.95 36.36 o -4 -8 1 30.41 33.11 15.50 o -3 -8 1 871.23 920.12 21.72 o -2 -8 1 169.70 155.72 13.54 o -1 -8 1 1460.35 1469.78 24.42 o 0 -8 1 338.58 335.45 14.60 o 1 -8 1 67.93 63.39 14.33 o 2 -8 1 48.05 40.06 13.97 o 3 -8 1 465.81 449.18 16.63 o 4 -8 1 38.12 35.70 13.41 o 5 -8 1 757.11 774.59 21.85 o 6 -8 1 28.42 16.90 15.57 o -7 -7 1 33.13 27.08 20.83 o -6 -7 1 273.24 290.56 19.69 o -5 -7 1 144.31 154.59 14.41 o -4 -7 1 80.55 75.46 13.29 o -3 -7 1 4.50 4.97 9.39 o -2 -7 1 2048.92 2081.16 26.78 o -1 -7 1 234.30 237.92 12.92 o 0 -7 1 13.97 17.55 9.35 o 1 -7 1 13.54 7.91 9.29 o 2 -7 1 132.50 126.99 13.23 o 3 -7 1 489.96 458.01 15.46 o 4 -7 1 149.91 161.93 12.82 o 5 -7 1 229.97 206.88 14.11 o 6 -7 1 1494.59 1484.77 31.73 o 7 -7 1 263.61 258.74 25.35 o -7 -6 1 245.80 272.40 16.73 o -6 -6 1 116.60 122.81 12.77 o -5 -6 1 116.57 113.18 11.31 o -4 -6 1 67.25 56.42 9.59 o -3 -6 1 401.28 391.36 10.67 o -2 -6 1 113.82 119.72 7.80 o -1 -6 1 735.10 749.62 11.80 o 0 -6 1 580.66 544.57 13.92 o 1 -6 1 2711.98 2698.12 33.66 o 2 -6 1 141.45 139.95 9.89 o 3 -6 1 138.60 132.05 10.36 o 4 -6 1 579.84 550.61 15.83 o 5 -6 1 300.50 277.61 13.89 o 6 -6 1 31.00 29.96 13.48 o 7 -6 1 1338.15 1336.33 38.31 o 8 -6 1 35.67 41.31 24.32 o -8 -5 1 271.82 271.61 18.77 o -7 -5 1 371.61 359.62 16.92 o -6 -5 1 1621.76 1622.12 23.69 o -5 -5 1 410.13 407.21 13.04 o -4 -5 1 580.99 587.90 11.94 o -3 -5 1 254.80 276.86 8.02 o -2 -5 1 1852.48 1875.54 16.28 o -1 -5 1 0.54 0.66 5.45 o 0 -5 1 1685.24 1663.83 13.45 o 1 -5 1 272.67 278.46 8.24 o 2 -5 1 3446.24 3450.18 43.05 o 3 -5 1 33.27 31.55 6.96 o 4 -5 1 1108.31 1117.31 16.60 o 5 -5 1 654.63 626.51 14.58 o 6 -5 1 45.36 43.61 11.41 o 7 -5 1 360.07 351.10 18.11 o 8 -5 1 637.90 651.25 24.67 o -9 -4 1 86.26 82.95 21.62 o -8 -4 1 80.73 84.57 18.44 o -7 -4 1 1558.04 1563.13 29.94 o -6 -4 1 73.20 70.05 10.75 o -5 -4 1 1457.93 1467.96 17.31 o -4 -4 1 179.44 181.58 7.16 o -3 -4 1 1302.43 1257.24 12.28 o -2 -4 1 403.52 414.35 7.31 o -1 -4 1 2524.85 2629.05 17.30 o 0 -4 1 0.06 -0.08 4.07 o 1 -4 1 460.38 434.66 8.44 o 2 -4 1 3.97 0.99 5.11 o 3 -4 1 3023.84 2954.02 24.30 o 4 -4 1 1.83 0.31 6.92 o 5 -4 1 1536.64 1528.32 21.41 o 6 -4 1 12.53 12.71 11.69 o 7 -4 1 126.00 129.16 15.44 o 8 -4 1 28.27 24.17 17.14 o 9 -4 1 60.39 56.28 21.27 o -9 -3 1 22.34 19.58 18.49 o -8 -3 1 658.50 660.76 22.57 o -7 -3 1 158.70 163.80 14.11 o -6 -3 1 24.31 21.18 8.17 o -5 -3 1 155.41 158.21 9.22 o -4 -3 1 3031.18 2961.54 21.89 o -3 -3 1 117.37 107.00 5.61 o -1 -3 1 142.46 138.78 5.20 o 0 -3 1 2199.87 2291.77 16.56 o 1 -3 1 458.83 506.09 7.82 o 2 -3 1 833.23 848.84 8.63 o 3 -3 1 999.71 1047.86 12.92 o 4 -3 1 1598.66 1512.60 18.52 o 5 -3 1 1214.02 1229.58 18.29 o 6 -3 1 1794.19 1767.60 28.73 o 7 -3 1 17.47 19.25 12.03 o 8 -3 1 343.16 327.57 18.64 o 9 -3 1 1.37 2.23 18.74 o -9 -2 1 1225.01 1271.35 38.37 o -8 -2 1 117.99 113.33 14.80 o -7 -2 1 304.06 305.68 13.54 o -6 -2 1 172.85 166.96 10.81 o -5 -2 1 306.82 291.50 9.75 o -4 -2 1 10.36 7.36 5.04 o -3 -2 1 7.60 5.47 4.42 o -2 -2 1 2202.12 2136.78 19.25 o -1 -2 1 6752.92 6439.46 43.97 o 0 -2 1 418.91 419.60 7.31 o 1 -2 1 501.71 579.69 12.53 o 2 -2 1 10.24 18.74 3.73 o 3 -2 1 2073.97 2130.24 18.73 o 4 -2 1 645.27 670.57 8.21 o 5 -2 1 661.06 641.58 13.88 o 6 -2 1 16.85 17.49 10.70 o 7 -2 1 1598.70 1588.75 29.33 o 8 -2 1 215.94 222.55 18.26 o 9 -2 1 602.87 598.36 25.07 o -9 -1 1 142.24 127.19 22.82 o -8 -1 1 1344.03 1359.79 35.90 o -7 -1 1 106.89 107.66 10.49 o -6 -1 1 1309.94 1344.34 20.01 o -5 -1 1 0.21 1.04 6.74 o -4 -1 1 334.34 346.83 6.79 o -3 -1 1 2.26 4.16 3.40 o -2 -1 1 418.67 444.89 6.64 o -1 -1 1 16.74 21.48 4.37 o 0 -1 1 13135.39 11852.66 225.40 o 1 -1 1 304.98 339.22 5.37 o 2 -1 1 6591.93 6368.71 28.68 o 3 -1 1 1734.74 1810.23 13.34 o 4 -1 1 676.33 659.35 8.63 o 5 -1 1 663.79 680.65 11.44 o 6 -1 1 304.17 305.60 12.14 o 7 -1 1 146.54 125.90 12.13 o 8 -1 1 724.88 723.82 20.68 o 9 -1 1 246.69 264.40 18.95 o -9 0 1 1053.88 1098.88 45.42 o -8 0 1 110.99 105.84 13.13 o -7 0 1 1164.46 1160.53 18.77 o -6 0 1 480.57 469.98 12.10 o -5 0 1 3082.53 3094.86 29.13 o -4 0 1 48.17 41.57 4.92 o -3 0 1 778.76 816.78 10.41 o -2 0 1 1615.99 1669.79 9.37 o -1 0 1 3352.90 3161.79 14.64 o 1 0 1 8390.36 8043.62 34.89 o 2 0 1 806.66 806.88 7.74 o 3 0 1 8247.93 7976.63 31.61 o 4 0 1 602.40 612.56 10.40 o 5 0 1 297.54 267.48 9.09 o 6 0 1 36.47 28.67 8.39 o 7 0 1 5.45 6.53 8.61 o 8 0 1 82.18 57.78 12.93 o 9 0 1 380.56 382.78 21.57 o -9 1 1 357.15 334.43 19.70 o -8 1 1 263.76 266.77 14.58 o -7 1 1 60.03 47.57 10.28 o -6 1 1 2029.79 2001.65 24.82 o -5 1 1 15.32 18.21 5.39 o -4 1 1 913.66 862.40 9.84 o -3 1 1 436.95 413.00 6.72 o -2 1 1 289.57 318.29 5.36 o -1 1 1 188.85 197.01 4.13 o 0 1 1 1017.61 952.03 6.91 o 1 1 1 2478.69 2468.68 10.28 o 2 1 1 4065.40 4210.84 32.59 o 3 1 1 2917.77 3174.83 37.90 o 4 1 1 4467.25 4488.19 39.54 o 5 1 1 237.40 212.68 9.04 o 6 1 1 44.91 44.60 8.82 o 7 1 1 27.40 25.88 10.27 o 8 1 1 397.11 373.64 16.48 o 9 1 1 0.64 10.27 18.13 o -9 2 1 408.25 431.22 18.93 o -8 2 1 173.34 159.98 13.36 o -7 2 1 178.35 191.84 11.90 o -6 2 1 180.38 169.93 8.92 o -5 2 1 418.41 414.37 8.89 o -4 2 1 6.50 2.01 4.59 o -3 2 1 394.08 337.90 6.50 o -2 2 1 251.65 233.17 4.82 o -1 2 1 1639.22 1694.01 12.86 o 0 2 1 108.77 91.23 4.30 o 1 2 1 766.11 822.52 6.42 o 2 2 1 179.81 183.24 4.30 o 3 2 1 1574.59 1581.73 19.75 o 4 2 1 471.20 467.66 10.48 o 5 2 1 2785.14 2755.52 23.84 o 6 2 1 363.45 380.31 12.28 o 7 2 1 515.93 487.84 14.54 o 8 2 1 11.68 2.21 12.97 o 9 2 1 198.59 200.80 18.89 o -9 3 1 137.91 132.66 16.65 o -8 3 1 651.06 687.65 22.94 o -7 3 1 2.17 -0.73 9.29 o -6 3 1 146.07 146.20 9.14 o -5 3 1 149.54 158.42 6.47 o -4 3 1 1545.32 1549.25 23.42 o -3 3 1 24.37 26.53 4.09 o -2 3 1 786.37 723.67 7.75 o 0 3 1 11656.43 11322.80 30.70 o 1 3 1 11.20 13.99 3.45 o 2 3 1 603.91 605.27 6.85 o 3 3 1 522.31 526.15 8.22 o 4 3 1 1202.45 1177.76 15.56 o 5 3 1 92.54 81.34 8.57 o 6 3 1 549.03 544.83 14.31 o 7 3 1 69.74 74.11 11.82 o 8 3 1 794.19 830.97 22.15 o 9 3 1 1.00 -5.60 23.11 o -9 4 1 406.90 417.23 22.03 o -8 4 1 52.08 54.02 16.25 o -7 4 1 1633.81 1674.40 25.68 o -6 4 1 563.62 556.03 13.84 o -5 4 1 852.46 841.18 14.83 o -4 4 1 316.96 326.59 10.63 o -3 4 1 2705.82 2774.60 31.78 o -2 4 1 62.12 57.83 4.29 o -1 4 1 1437.84 1374.90 13.88 o 0 4 1 784.59 847.76 9.30 o 1 4 1 3244.36 3134.73 20.47 o 2 4 1 42.91 39.29 4.50 o 3 4 1 2493.47 2493.11 24.49 o 4 4 1 430.87 438.97 10.73 o 5 4 1 31.22 31.65 8.26 o 6 4 1 6.66 9.62 9.30 o 7 4 1 352.40 368.54 14.40 o 8 4 1 39.27 35.94 15.95 o -8 5 1 400.46 423.56 25.86 o -7 5 1 32.09 27.26 12.30 o -6 5 1 1292.29 1284.26 23.06 o -5 5 1 128.94 123.38 11.26 o -4 5 1 1652.58 1642.94 21.90 o -3 5 1 64.06 52.58 8.61 o -2 5 1 154.09 151.24 8.93 o -1 5 1 833.66 882.21 12.53 o 0 5 1 924.08 918.49 10.82 o 1 5 1 78.96 91.75 6.15 o 2 5 1 1893.15 1855.59 18.22 o 3 5 1 1263.03 1294.22 13.92 o 4 5 1 866.87 883.25 14.33 o 5 5 1 27.47 25.71 8.42 o 6 5 1 586.15 568.03 14.47 o 7 5 1 0.80 -1.04 12.50 o 8 5 1 25.72 21.42 16.21 o -8 6 1 197.69 179.81 22.65 o -7 6 1 4.29 8.67 12.67 o -6 6 1 15.28 17.88 11.06 o -5 6 1 651.08 651.73 17.99 o -4 6 1 97.60 102.01 10.71 o -3 6 1 1744.78 1733.58 24.60 o -2 6 1 111.22 119.92 8.73 o -1 6 1 246.03 240.98 10.00 o 0 6 1 540.18 543.03 10.02 o 1 6 1 473.64 482.59 9.88 o 2 6 1 294.96 286.09 10.04 o 3 6 1 905.96 926.46 16.51 o 4 6 1 279.91 283.23 12.11 o 5 6 1 1489.28 1510.80 22.75 o 6 6 1 451.29 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52.06 25.42 o