#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104237.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_2104237_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Selegue, John P.' 'Brock, Carolyn Pratt' _publ_section_title ; The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5 ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 725 _journal_page_last 737 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.750 _cell_angle_gamma 90.000 _cell_length_a 16.2410 _cell_length_b 15.4810 _cell_length_c 10.4290 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file bs50683sup5.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06063 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 343.97 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 338.28 327.48 5.80 o 4 0 0 12915.88 12916.57 199.96 o 6 0 0 17115.40 17463.60 263.72 o 8 0 0 4308.93 4318.08 95.64 o 10 0 0 9476.05 9864.94 220.25 o 12 0 0 206.71 188.37 17.39 o 14 0 0 4717.37 5523.67 182.58 o 16 0 0 2666.92 2924.12 147.80 o 18 0 0 273.73 202.86 57.96 o 1 1 0 262.46 246.37 4.10 o 2 1 0 3137.44 3164.15 37.87 o 3 1 0 1595.87 1536.28 21.44 o 4 1 0 3622.62 3556.09 40.98 o 5 1 0 4749.47 4736.28 52.23 o 6 1 0 1765.84 1713.54 23.50 o 7 1 0 3.37 -2.90 4.82 o 8 1 0 392.62 379.74 11.79 o 9 1 0 501.90 510.95 14.47 o 10 1 0 20.43 26.35 11.13 o 11 1 0 322.05 326.69 28.98 o 12 1 0 43.36 43.47 14.47 o 13 1 0 6.10 -17.33 17.33 o 14 1 0 13.55 -16.38 23.50 o 15 1 0 36.35 18.23 31.71 o 16 1 0 75.12 88.49 41.23 o 17 1 0 138.19 88.85 41.08 o 18 1 0 36.92 48.75 97.08 o 0 2 0 36893.15 34348.69 612.71 o 1 2 0 2822.31 2746.98 31.71 o 2 2 0 2025.86 1728.46 20.19 o 3 2 0 3223.33 3137.24 38.94 o 4 2 0 6849.16 6949.84 83.94 o 5 2 0 12740.74 13310.89 162.13 o 6 2 0 1776.80 1652.30 26.08 o 7 2 0 1356.08 1521.60 31.88 o 8 2 0 5612.58 5559.01 105.78 o 9 2 0 426.96 414.04 24.63 o 10 2 0 2348.83 2219.49 44.02 o 11 2 0 380.52 331.37 17.33 o 12 2 0 926.37 938.43 29.24 o 13 2 0 11.00 29.75 15.27 o 14 2 0 2804.33 3159.90 91.13 o 15 2 0 1.28 37.59 31.59 o 16 2 0 2448.11 2660.80 121.72 o 17 2 0 76.13 20.69 46.95 o 18 2 0 822.89 861.53 71.30 o 1 3 0 290.02 299.95 6.15 o 2 3 0 263.36 262.34 6.15 o 3 3 0 3.82 2.90 2.05 o 4 3 0 23.26 21.70 2.90 o 5 3 0 4.12 7.73 2.59 o 6 3 0 308.07 308.70 10.25 o 7 3 0 829.85 934.80 16.39 o 8 3 0 126.81 142.00 9.05 o 9 3 0 290.85 314.37 34.78 o 10 3 0 347.67 385.95 17.33 o 11 3 0 278.90 256.48 16.39 o 12 3 0 84.94 101.51 16.39 o 13 3 0 2.64 23.18 14.34 o 14 3 0 259.87 217.35 27.61 o 15 3 0 35.55 21.42 24.63 o 16 3 0 92.87 62.61 43.74 o 17 3 0 23.61 67.62 45.80 o 0 4 0 2424.35 2282.23 40.98 o 1 4 0 464.25 427.47 8.20 o 2 4 0 29339.47 29765.74 381.25 o 3 4 0 12.44 1.45 4.35 o 4 4 0 10100.96 10268.20 124.55 o 5 4 0 863.97 898.61 15.27 o 6 4 0 4801.74 4827.67 61.87 o 7 4 0 184.06 173.03 11.13 o 8 4 0 9778.16 10219.27 144.37 o 9 4 0 2601.86 2751.12 49.27 o 10 4 0 2790.58 2809.65 63.76 o 11 4 0 0.84 -1.21 15.94 o 12 4 0 2073.46 2044.84 56.51 o 13 4 0 85.65 75.22 21.94 o 14 4 0 1350.77 1496.81 64.33 o 15 4 0 0.48 11.59 27.16 o 16 4 0 1135.28 1098.74 70.94 o 17 4 0 15.52 -10.83 42.45 o 1 5 0 1989.05 1837.62 40.57 o 2 5 0 2956.03 3134.72 37.87 o 3 5 0 5008.47 5039.07 58.38 o 4 5 0 102.24 91.31 6.15 o 5 5 0 246.26 279.60 9.05 o 6 5 0 749.62 780.30 16.01 o 7 5 0 103.89 100.39 7.78 o 8 5 0 241.36 192.85 17.39 o 9 5 0 0.88 22.66 11.13 o 10 5 0 5.23 -3.73 14.49 o 11 5 0 297.97 260.38 31.88 o 12 5 0 78.01 56.30 20.87 o 13 5 0 509.46 509.96 34.78 o 14 5 0 24.08 1.51 25.55 o 15 5 0 66.08 40.76 31.32 o 16 5 0 78.51 28.92 44.46 o 17 5 0 4.63 42.64 69.55 o 0 6 0 2801.19 2902.72 48.12 o 1 6 0 1321.36 1289.63 18.10 o 2 6 0 28.46 14.49 4.10 o 3 6 0 2669.92 2722.13 33.77 o 4 6 0 7978.84 7957.33 91.94 o 5 6 0 313.09 305.75 10.25 o 6 6 0 1775.17 1618.37 36.23 o 7 6 0 42.40 24.27 7.46 o 8 6 0 570.62 540.54 13.19 o 9 6 0 46.00 25.12 20.29 o 10 6 0 6295.07 6465.83 125.82 o 11 6 0 42.97 27.05 18.10 o 12 6 0 2428.76 2582.73 70.14 o 13 6 0 201.17 186.38 40.57 o 14 6 0 1604.31 1747.60 61.28 o 15 6 0 359.20 339.29 43.03 o 16 6 0 1282.98 1383.29 80.77 o 17 6 0 16.66 25.51 52.23 o 1 7 0 388.42 359.57 8.69 o 2 7 0 236.16 244.28 6.96 o 3 7 0 4613.17 5051.35 57.38 o 4 7 0 3921.04 4372.38 73.90 o 5 7 0 1779.40 2009.38 31.71 o 6 7 0 451.63 476.12 15.27 o 7 7 0 766.20 760.69 43.47 o 8 7 0 2291.88 2457.82 57.38 o 9 7 0 70.67 69.55 13.20 o 10 7 0 2825.67 3040.37 82.59 o 11 7 0 174.38 150.42 24.34 o 12 7 0 192.75 121.99 23.50 o 13 7 0 457.09 469.52 32.66 o 14 7 0 55.04 20.42 21.44 o 15 7 0 1.37 -10.54 33.40 o 16 7 0 159.77 134.33 51.98 o 0 8 0 9129.85 9146.75 143.39 o 1 8 0 11.82 13.04 4.35 o 2 8 0 11128.25 11411.92 197.07 o 3 8 0 12.73 0.00 7.25 o 4 8 0 11869.31 12190.80 168.28 o 5 8 0 497.10 524.20 16.01 o 6 8 0 9841.76 10173.07 148.92 o 7 8 0 1225.79 1304.01 30.54 o 8 8 0 1648.01 1644.26 71.00 o 9 8 0 22.11 17.39 10.37 o 10 8 0 818.09 845.58 40.37 o 11 8 0 335.21 218.06 31.09 o 12 8 0 1180.21 1123.68 54.12 o 13 8 0 9.27 -11.27 28.98 o 14 8 0 713.58 740.43 89.84 o 15 8 0 429.70 407.20 49.05 o 16 8 0 438.19 388.07 79.39 o 1 9 0 197.43 202.86 9.05 o 2 9 0 2928.37 3261.22 45.26 o 3 9 0 103.57 112.03 6.96 o 4 9 0 267.70 237.05 11.13 o 5 9 0 41.31 26.37 7.25 o 6 9 0 668.24 777.72 20.87 o 7 9 0 578.76 548.25 21.44 o 8 9 0 91.83 93.44 12.67 o 9 9 0 888.92 896.56 33.77 o 10 9 0 197.56 173.49 39.12 o 11 9 0 638.49 617.10 47.82 o 12 9 0 10.51 20.29 20.49 o 13 9 0 25.14 76.93 30.19 o 14 9 0 8.35 44.25 35.92 o 15 9 0 125.05 178.87 42.89 o 16 9 0 5.82 -44.51 62.93 o 0 10 0 6239.93 6217.06 119.76 o 1 10 0 0.02 5.80 6.96 o 2 10 0 3203.63 3262.49 49.86 o 3 10 0 256.84 267.17 11.13 o 4 10 0 7761.90 8282.47 118.64 o 5 10 0 2169.10 2400.45 43.74 o 6 10 0 6304.75 6591.89 162.29 o 7 10 0 1028.23 1066.37 31.09 o 8 10 0 2247.88 2326.92 59.41 o 9 10 0 4.19 4.55 13.91 o 10 10 0 2078.32 2033.03 67.62 o 11 10 0 392.35 362.62 47.82 o 12 10 0 1703.35 1666.06 70.94 o 13 10 0 14.29 -4.57 42.02 o 14 10 0 1659.17 1728.91 130.41 o 15 10 0 62.75 4.94 44.94 o 1 11 0 1.26 5.07 10.14 o 2 11 0 203.32 228.52 14.49 o 3 11 0 79.15 69.72 12.67 o 4 11 0 2016.01 2155.31 53.61 o 5 11 0 8.47 -4.35 17.39 o 6 11 0 1427.21 1470.43 99.98 o 7 11 0 979.02 881.14 49.27 o 8 11 0 709.90 719.25 33.40 o 9 11 0 262.71 304.98 26.64 o 10 11 0 90.13 85.20 29.93 o 11 11 0 654.86 670.91 47.71 o 12 11 0 3.75 35.56 34.66 o 13 11 0 21.41 46.05 36.72 o 14 11 0 95.33 110.19 42.33 o 15 11 0 228.24 346.31 136.21 o 0 12 0 2992.46 3015.13 111.57 o 1 12 0 511.92 559.57 21.37 o 2 12 0 1281.17 1258.38 46.37 o 3 12 0 214.19 217.97 18.14 o 4 12 0 5189.04 5475.70 123.20 o 5 12 0 141.70 127.45 19.29 o 6 12 0 541.54 490.32 32.66 o 7 12 0 739.80 710.89 53.61 o 8 12 0 514.32 574.29 37.54 o 9 12 0 10.12 37.85 22.16 o 10 12 0 2885.56 3182.77 179.68 o 11 12 0 500.72 551.68 48.69 o 12 12 0 891.31 842.33 123.17 o 13 12 0 58.72 53.37 40.20 o 14 12 0 1725.98 1812.41 114.68 o 1 13 0 14.64 28.59 10.89 o 2 13 0 830.67 927.17 43.47 o 3 13 0 289.13 287.21 23.05 o 4 13 0 787.79 803.44 62.31 o 5 13 0 29.41 24.56 18.75 o 6 13 0 144.95 78.94 22.97 o 7 13 0 101.42 78.25 24.11 o 8 13 0 0.49 -6.68 22.97 o 9 13 0 56.88 23.03 31.58 o 10 13 0 55.84 53.61 32.80 o 11 13 0 7.52 -26.86 29.93 o 12 13 0 57.39 26.08 36.89 o 13 13 0 257.30 263.82 63.43 o 0 14 0 18.87 43.94 39.12 o 1 14 0 39.77 43.87 18.84 o 2 14 0 1760.86 1820.13 61.00 o 3 14 0 561.14 558.87 35.37 o 4 14 0 4538.57 4673.81 123.91 o 5 14 0 169.40 176.34 31.88 o 6 14 0 222.88 220.82 28.41 o 7 14 0 0.03 -9.52 25.33 o 8 14 0 1789.15 1912.49 188.37 o 9 14 0 73.66 121.02 60.86 o 10 14 0 877.36 760.42 63.66 o 11 14 0 0.01 5.41 36.23 o 12 14 0 1435.96 1544.46 89.12 o 13 14 0 86.94 37.60 65.93 o 1 15 0 49.49 60.41 28.98 o 2 15 0 97.64 95.64 20.98 o 3 15 0 90.53 77.25 27.53 o 4 15 0 173.87 200.95 27.20 o 5 15 0 208.78 217.35 31.59 o 6 15 0 68.95 50.76 31.88 o 7 15 0 336.93 355.95 59.41 o 8 15 0 133.43 55.74 82.59 o 9 15 0 301.64 317.72 48.07 o 10 15 0 19.03 45.83 41.15 o 11 15 0 46.49 19.63 38.58 o 12 15 0 6.50 65.54 57.73 o 0 16 0 798.21 807.60 79.21 o 1 16 0 68.55 59.70 28.94 o 2 16 0 1578.13 1694.96 143.45 o 3 16 0 35.21 -23.80 31.59 o 4 16 0 2452.72 2649.14 198.52 o 5 16 0 94.37 72.45 43.47 o 6 16 0 972.74 949.76 64.72 o 7 16 0 3.71 -42.89 42.89 o 8 16 0 791.19 757.81 76.94 o 9 16 0 121.39 74.40 134.76 o 10 16 0 561.30 582.86 99.98 o 1 17 0 0.89 8.69 56.51 o 2 17 0 30.83 16.42 36.21 o 3 17 0 174.37 159.67 81.15 o 4 17 0 403.25 348.55 60.86 o 5 17 0 308.63 228.57 44.94 o 6 17 0 1.04 -36.72 36.72 o 7 17 0 2.78 74.09 45.94 o 8 17 0 40.53 -15.91 50.88 o 9 17 0 48.59 -7.15 59.85 o 0 18 0 3504.28 4128.92 254.38 o 1 18 0 69.10 29.19 42.45 o 2 18 0 1037.40 1089.38 87.68 o 3 18 0 24.72 32.98 42.45 o 4 18 0 1645.92 1561.00 140.56 o 5 18 0 273.54 228.95 72.45 o 6 18 0 930.33 916.05 130.41 o 7 18 0 103.51 145.20 160.84 o 8 18 0 794.04 768.71 93.15 o 1 19 0 8.66 64.30 54.28 o 2 19 0 45.33 66.08 62.69 o 3 19 0 445.85 506.08 64.72 o 4 19 0 73.10 31.57 50.99 o 5 19 0 31.99 89.61 62.31 o 0 20 0 120.56 147.80 144.90 o 1 20 0 9.67 -23.47 59.85 o -17 0 1 1247.97 1191.10 113.02 o -15 0 1 2285.72 2625.63 113.02 o -13 0 1 584.56 550.63 49.27 o -11 0 1 1236.08 1283.83 46.37 o -9 0 1 1475.40 1373.67 40.57 o -7 0 1 137.78 144.90 11.59 o -5 0 1 337.00 339.07 11.59 o -3 0 1 3153.71 3170.46 55.06 o -1 0 1 238.38 234.74 2.90 o 1 0 1 1265.17 1327.30 20.29 o 3 0 1 1692.53 1756.21 31.88 o 5 0 1 157.73 153.60 8.69 o 7 0 1 126.42 101.43 8.69 o 9 0 1 2325.38 2509.70 60.86 o 11 0 1 1432.24 1547.55 52.16 o 13 0 1 261.44 263.72 57.96 o 15 0 1 517.23 443.40 63.76 o 17 0 1 103.09 168.09 63.76 o -18 1 1 1168.82 1181.65 77.92 o -17 1 1 8.72 -37.83 38.77 o -16 1 1 2772.63 3287.88 168.09 o -15 1 1 142.18 91.23 22.97 o -14 1 1 5049.85 5337.92 119.87 o -13 1 1 247.26 258.88 53.61 o -12 1 1 790.82 717.24 29.24 o -11 1 1 1049.51 1066.48 33.40 o -10 1 1 1344.71 1372.71 23.58 o -9 1 1 107.27 77.36 13.04 o -8 1 1 6124.99 6524.48 82.82 o -7 1 1 64.16 65.21 8.69 o -6 1 1 19585.61 19644.88 221.20 o -5 1 1 154.43 162.50 6.15 o -4 1 1 48079.18 47113.73 633.78 o -3 1 1 3442.90 3415.48 42.89 o -2 1 1 4608.91 4410.11 50.74 o -1 1 1 1787.81 1769.26 20.49 o 0 1 1 29785.12 27678.69 395.63 o 1 1 1 3552.13 3595.08 40.83 o 2 1 1 52008.88 50050.29 611.49 o 3 1 1 1906.93 1765.08 22.54 o 4 1 1 779.88 743.49 12.30 o 5 1 1 476.08 482.85 9.05 o 6 1 1 3365.99 3209.00 40.83 o 7 1 1 147.08 133.37 6.15 o 8 1 1 10594.26 11085.72 158.33 o 9 1 1 136.73 123.32 8.20 o 10 1 1 5207.54 5458.92 121.72 o 11 1 1 259.21 267.28 36.23 o 12 1 1 1304.88 1317.95 39.92 o 13 1 1 0.10 -22.37 22.37 o 14 1 1 349.21 286.00 36.72 o 15 1 1 59.16 35.86 50.72 o 16 1 1 2130.70 2498.00 157.94 o 17 1 1 54.28 9.66 45.26 o -18 2 1 83.48 60.33 57.96 o -17 2 1 21.47 62.96 45.56 o -16 2 1 492.96 515.29 41.97 o -15 2 1 365.30 446.30 32.03 o -14 2 1 670.89 727.62 60.86 o -13 2 1 83.57 94.47 17.33 o -12 2 1 99.40 99.30 14.34 o -11 2 1 182.31 153.82 15.94 o -10 2 1 1593.04 1589.90 36.21 o -9 2 1 81.09 83.45 10.06 o -8 2 1 4.24 -1.24 6.96 o -7 2 1 277.49 242.30 9.05 o -6 2 1 492.62 563.92 11.13 o -5 2 1 685.99 684.54 20.29 o -4 2 1 39.45 38.97 2.90 o -3 2 1 283.63 269.52 6.15 o -2 2 1 342.18 359.57 8.69 o -1 2 1 1160.63 1129.86 15.27 o 0 2 1 11.82 20.70 2.90 o 1 2 1 1288.10 1270.81 16.39 o 2 2 1 620.19 579.67 10.25 o 3 2 1 584.37 552.93 10.14 o 4 2 1 6.97 26.33 10.14 o 5 2 1 315.76 282.63 8.20 o 6 2 1 3100.34 3213.93 43.03 o 7 2 1 1511.42 1476.12 25.55 o 8 2 1 246.82 256.17 9.65 o 9 2 1 206.63 202.36 24.63 o 10 2 1 154.31 133.74 11.79 o 11 2 1 289.34 310.17 21.74 o 12 2 1 639.13 631.29 26.64 o 13 2 1 74.39 50.43 19.29 o 14 2 1 369.83 375.96 39.61 o 15 2 1 29.45 -14.49 36.21 o 16 2 1 19.47 -13.66 41.73 o 17 2 1 120.84 108.28 44.53 o -18 3 1 367.70 295.98 61.95 o -17 3 1 97.55 125.20 42.11 o -16 3 1 2517.75 2606.08 87.83 o -15 3 1 46.33 42.13 26.40 o -14 3 1 39.78 13.22 21.74 o -13 3 1 579.68 601.93 26.64 o -12 3 1 3033.66 3104.99 64.53 o -11 3 1 20.57 7.90 11.13 o -10 3 1 1681.79 1664.84 35.82 o -9 3 1 485.44 513.65 17.33 o -8 3 1 3071.10 3144.94 44.94 o -7 3 1 4670.70 4873.16 63.53 o -6 3 1 13636.11 13865.52 152.41 o -5 3 1 24971.34 24869.54 265.23 o -4 3 1 5437.30 5578.84 64.33 o -3 3 1 496.15 426.28 6.96 o -2 3 1 34793.31 33276.50 469.48 o -1 3 1 15113.92 14773.05 165.84 o 0 3 1 178.60 174.32 8.69 o 1 3 1 1699.93 1733.24 27.53 o 2 3 1 21703.37 21934.91 277.62 o 3 3 1 1924.53 1809.83 28.98 o 4 3 1 120.38 111.15 8.69 o 5 3 1 26.65 41.73 8.69 o 6 3 1 2432.81 2212.01 30.54 o 7 3 1 1292.34 1369.78 23.58 o 8 3 1 8778.18 8945.35 139.35 o 9 3 1 1264.72 1334.58 32.66 o 10 3 1 1739.51 1797.81 102.88 o 11 3 1 40.61 39.93 20.29 o 12 3 1 4149.54 4474.14 94.20 o 13 3 1 255.00 225.08 34.78 o 14 3 1 2027.59 2190.11 91.60 o 15 3 1 0.01 -32.60 32.60 o 16 3 1 896.40 996.47 72.88 o 17 3 1 101.99 55.45 50.72 o -18 4 1 22.46 -8.69 49.18 o -17 4 1 58.56 44.71 41.73 o -16 4 1 0.81 -3.86 30.53 o -15 4 1 287.42 231.81 43.47 o -14 4 1 10.30 2.90 17.33 o -13 4 1 111.49 132.13 23.18 o -12 4 1 4.19 0.00 14.34 o -11 4 1 130.26 127.92 23.18 o -10 4 1 306.94 267.30 15.27 o -9 4 1 2613.99 2641.26 55.06 o -8 4 1 81.22 71.03 8.20 o -7 4 1 311.14 357.91 8.20 o -6 4 1 1160.95 1078.23 16.01 o -5 4 1 1635.52 1659.56 21.44 o -4 4 1 0.88 0.97 2.90 o -3 4 1 849.22 759.33 12.30 o -2 4 1 1.75 13.52 5.80 o -1 4 1 1437.70 1378.28 18.84 o 0 4 1 172.30 181.69 4.82 o 1 4 1 1882.46 1779.45 23.58 o 2 4 1 513.82 598.30 37.67 o 3 4 1 4197.46 4064.19 51.51 o 4 4 1 2221.02 2163.96 30.43 o 5 4 1 1195.06 1341.63 18.75 o 6 4 1 2213.10 2402.49 71.00 o 7 4 1 3893.36 4106.94 53.98 o 8 4 1 1364.79 1369.91 57.96 o 9 4 1 487.61 396.04 49.27 o 10 4 1 36.46 5.25 16.01 o 11 4 1 1541.17 1543.36 60.86 o 12 4 1 31.38 41.81 20.87 o 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