#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:16 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104234.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_2104234_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_coeditor_code BS5068 _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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.510 _cell_angle_gamma 90.000 _cell_length_a 11.9500 _cell_length_b 12.6860 _cell_length_c 15.9880 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bs50681sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k05153 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.02 _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 0 778.67 780.58 15.66 o 2 0 0 18959.46 18449.25 415.09 o 3 0 0 60.91 54.82 2.61 o 4 0 0 6469.39 6560.49 104.42 o 5 0 0 939.32 1106.90 28.72 o 6 0 0 58574.80 62647.04 1219.16 o 7 0 0 5.97 13.05 13.05 o 8 0 0 8001.24 8004.16 182.74 o 9 0 0 1410.12 1579.42 83.54 o 10 0 0 3446.61 3991.64 130.53 o 11 0 0 23.11 28.72 26.11 o 12 0 0 345.61 302.83 52.21 o 13 0 0 39.76 83.54 44.38 o 14 0 0 815.32 1007.70 109.65 o 15 0 0 1497.28 1717.79 224.51 o 1 1 0 26224.67 24485.51 314.64 o 2 1 0 19.18 15.66 1.85 o 3 1 0 4709.56 4636.50 55.38 o 4 1 0 351.51 368.17 7.38 o 5 1 0 6723.07 6659.28 79.38 o 6 1 0 3847.90 3895.06 71.79 o 7 1 0 4550.24 4445.24 72.48 o 8 1 0 6284.43 6949.09 123.64 o 9 1 0 4096.93 4027.60 96.59 o 10 1 0 239.31 183.82 23.02 o 11 1 0 1232.99 1337.60 54.43 o 12 1 0 945.05 1051.43 67.88 o 13 1 0 33.35 44.58 35.68 o 14 1 0 15.44 13.13 65.27 o 15 1 0 211.28 363.22 83.91 o 0 2 0 55620.15 52220.79 1229.60 o 1 2 0 84.15 100.93 6.53 o 2 2 0 534.83 481.95 8.15 o 3 2 0 358.09 330.50 9.14 o 4 2 0 6738.00 6952.35 71.71 o 5 2 0 926.50 872.75 13.75 o 6 2 0 7073.64 7423.67 86.15 o 7 2 0 2.93 13.92 4.67 o 8 2 0 1833.59 2019.79 43.84 o 9 2 0 1302.18 1437.87 46.99 o 10 2 0 1803.23 1867.62 134.45 o 11 2 0 898.92 895.14 45.20 o 12 2 0 392.71 290.93 33.23 o 13 2 0 240.41 197.05 45.20 o 14 2 0 397.97 302.66 59.29 o 15 2 0 581.26 545.97 103.17 o 1 3 0 321.90 345.10 13.05 o 2 3 0 248.67 254.86 9.14 o 3 3 0 53228.14 51171.34 589.02 o 4 3 0 14450.26 15623.36 240.18 o 5 3 0 17198.53 16852.35 292.39 o 6 3 0 1343.35 1358.98 20.31 o 7 3 0 3638.60 3729.42 56.87 o 8 3 0 3825.20 4197.26 64.53 o 9 3 0 2399.28 2426.83 55.01 o 10 3 0 2887.94 2951.10 77.27 o 11 3 0 3357.58 3389.81 97.19 o 12 3 0 357.85 300.99 61.35 o 13 3 0 1136.79 1084.73 133.14 o 14 3 0 365.44 307.60 66.97 o 0 4 0 2631.79 2384.01 46.25 o 1 4 0 13.14 15.86 3.69 o 2 4 0 47589.51 48388.46 603.05 o 3 4 0 1323.51 1331.79 26.11 o 4 4 0 29036.65 30573.30 385.07 o 5 4 0 10250.20 11238.24 127.49 o 6 4 0 3193.49 3241.64 44.19 o 7 4 0 40.60 48.22 13.05 o 8 4 0 1748.55 2031.62 37.81 o 9 4 0 18.73 18.27 9.23 o 10 4 0 877.22 924.50 50.91 o 11 4 0 2855.51 3036.68 138.36 o 12 4 0 1987.30 2233.40 116.17 o 13 4 0 677.10 672.42 86.18 o 14 4 0 618.16 580.25 78.92 o 1 5 0 1742.32 1750.46 23.02 o 2 5 0 42.59 38.23 7.83 o 3 5 0 4229.94 4001.42 50.74 o 4 5 0 7940.24 8450.67 97.00 o 5 5 0 5822.01 5842.58 68.00 o 6 5 0 30.77 16.97 7.38 o 7 5 0 1993.83 2246.81 40.11 o 8 5 0 714.56 677.66 21.17 o 9 5 0 366.46 337.71 22.58 o 10 5 0 3325.03 3532.63 131.84 o 11 5 0 1392.82 1429.62 90.31 o 12 5 0 33.07 -20.52 57.43 o 13 5 0 582.81 502.21 74.24 o 14 5 0 1040.47 1155.90 126.62 o 0 6 0 6761.28 6621.04 116.20 o 1 6 0 880.16 929.50 16.61 o 2 6 0 30355.16 31355.36 342.15 o 3 6 0 1272.00 1401.13 27.41 o 4 6 0 10427.80 10708.57 128.05 o 5 6 0 891.69 962.36 21.17 o 6 6 0 5573.81 5921.62 86.15 o 7 6 0 26.55 9.14 10.62 o 8 6 0 1052.15 1063.49 39.16 o 9 6 0 243.01 201.26 35.24 o 10 6 0 894.49 950.58 45.69 o 11 6 0 1680.21 1924.49 117.48 o 12 6 0 907.90 1041.66 142.28 o 13 6 0 618.62 535.71 84.45 o 14 6 0 70.86 130.69 76.57 o 1 7 0 14939.12 15936.43 193.65 o 2 7 0 4.19 11.75 5.54 o 3 7 0 4922.60 4934.14 82.23 o 4 7 0 437.29 415.73 15.61 o 5 7 0 9460.80 10395.24 141.07 o 6 7 0 44.36 46.10 11.07 o 7 7 0 5577.20 5946.40 97.63 o 8 7 0 411.76 413.60 25.65 o 9 7 0 1071.73 1022.69 38.63 o 10 7 0 1601.82 1778.37 69.49 o 11 7 0 1813.56 2018.57 95.99 o 12 7 0 10.26 0.28 62.80 o 13 7 0 109.86 128.35 66.91 o 0 8 0 7810.42 7879.95 174.08 o 1 8 0 135.94 120.82 16.97 o 2 8 0 2050.68 1982.81 33.07 o 3 8 0 965.83 1039.56 50.91 o 4 8 0 94.41 99.26 15.66 o 5 8 0 501.05 521.77 18.18 o 6 8 0 1640.31 1695.16 38.13 o 7 8 0 2305.28 2461.81 60.17 o 8 8 0 539.89 483.91 28.72 o 9 8 0 1449.83 1408.59 48.89 o 10 8 0 945.35 994.37 58.30 o 11 8 0 251.24 189.50 42.65 o 12 8 0 4.36 107.91 58.38 o 13 8 0 488.77 448.64 121.39 o 1 9 0 5800.50 6005.31 151.42 o 2 9 0 1211.01 1285.59 35.24 o 3 9 0 54.41 48.08 8.69 o 4 9 0 934.14 993.66 39.16 o 5 9 0 417.86 409.44 17.79 o 6 9 0 1016.18 997.74 28.85 o 7 9 0 1768.01 1722.87 69.18 o 8 9 0 2193.72 2232.55 77.01 o 9 9 0 1606.77 1578.60 59.29 o 10 9 0 938.11 818.32 71.79 o 11 9 0 205.42 118.44 52.39 o 12 9 0 5.08 -50.80 50.80 o 0 10 0 10912.84 10829.01 333.60 o 1 10 0 156.67 130.26 19.76 o 2 10 0 437.29 416.14 24.11 o 3 10 0 60.39 50.35 14.36 o 4 10 0 217.87 222.40 14.42 o 5 10 0 131.61 133.43 20.88 o 6 10 0 2473.41 2431.21 68.34 o 7 10 0 1066.07 1136.19 70.49 o 8 10 0 694.54 642.38 39.40 o 9 10 0 703.57 712.97 46.64 o 10 10 0 861.43 872.71 65.77 o 11 10 0 38.95 74.31 48.22 o 12 10 0 44.36 41.61 58.30 o 1 11 0 3049.04 3237.72 97.90 o 2 11 0 226.43 196.35 30.02 o 3 11 0 248.48 211.51 17.46 o 4 11 0 55.17 43.08 16.97 o 5 11 0 1976.59 1982.78 60.04 o 6 11 0 225.22 241.29 27.41 o 7 11 0 379.05 299.58 31.33 o 8 11 0 42.50 -4.62 23.79 o 9 11 0 299.54 254.37 41.26 o 10 11 0 281.97 227.61 59.07 o 11 11 0 121.54 68.68 59.46 o 0 12 0 579.64 505.94 44.52 o 1 12 0 207.22 166.44 24.85 o 2 12 0 545.29 489.58 32.80 o 3 12 0 29.69 21.68 27.41 o 4 12 0 2909.98 2920.80 108.34 o 5 12 0 714.82 632.46 40.61 o 6 12 0 374.58 300.11 35.96 o 7 12 0 115.84 158.95 66.57 o 8 12 0 53.34 30.81 35.24 o 9 12 0 215.36 224.23 47.89 o 10 12 0 72.60 128.79 55.54 o 1 13 0 1928.75 2363.16 77.78 o 2 13 0 374.56 398.64 35.18 o 3 13 0 3144.36 3291.01 101.81 o 4 13 0 423.59 410.70 53.52 o 5 13 0 2381.16 2733.57 91.58 o 6 13 0 44.82 41.42 35.24 o 7 13 0 224.97 213.01 39.49 o 8 13 0 1.55 -2.61 67.88 o 9 13 0 158.85 174.91 51.69 o 0 14 0 149.54 233.37 82.23 o 1 14 0 50.92 50.79 48.30 o 2 14 0 316.08 261.08 41.77 o 3 14 0 298.18 305.38 54.82 o 4 14 0 1068.39 1013.27 63.97 o 5 14 0 143.43 116.68 46.99 o 6 14 0 81.81 35.86 53.52 o 7 14 0 4.65 -35.68 35.68 o 8 14 0 183.13 97.06 55.20 o 1 15 0 18.74 -0.37 37.59 o 2 15 0 27.16 -18.88 43.08 o 3 15 0 74.56 99.90 41.26 o 4 15 0 242.06 293.88 50.74 o 5 15 0 21.09 -21.04 42.98 o 6 15 0 44.75 76.66 50.14 o 0 16 0 537.42 433.17 97.79 o 1 16 0 58.23 101.55 53.87 o 2 16 0 97.89 84.11 63.96 o 3 16 0 17.94 65.19 52.66 o -15 1 1 30.26 -35.79 87.90 o -14 1 1 4.37 -2.23 55.74 o -13 1 1 283.78 240.56 38.63 o -12 1 1 22.67 41.77 27.51 o -11 1 1 0.47 11.58 33.94 o -10 1 1 584.11 604.83 35.07 o -9 1 1 16.10 0.31 15.61 o -8 1 1 5.41 0.20 11.89 o -7 1 1 79.78 55.80 11.89 o -6 1 1 2659.69 2756.45 37.81 o -5 1 1 93.91 99.20 5.54 o -4 1 1 778.41 744.39 11.89 o -3 1 1 53.13 27.97 3.92 o -2 1 1 2.42 2.61 1.85 o -1 1 1 109.19 83.87 6.53 o 0 1 1 207.04 135.47 11.75 o 1 1 1 124.73 97.92 3.69 o 2 1 1 39.74 27.83 2.61 o 3 1 1 738.40 678.46 14.36 o 4 1 1 201.91 169.69 7.38 o 5 1 1 197.61 221.22 11.75 o 6 1 1 39.89 30.08 5.54 o 7 1 1 0.85 -5.22 5.22 o 8 1 1 224.17 176.03 9.70 o 9 1 1 3156.15 3530.58 110.95 o 10 1 1 49.49 68.56 21.17 o 11 1 1 266.43 272.28 34.93 o 12 1 1 21.70 -4.23 26.34 o 13 1 1 92.91 105.03 35.68 o 14 1 1 0.34 -25.59 66.57 o 15 1 1 440.13 467.63 120.09 o -15 2 1 208.41 166.53 151.42 o -14 2 1 35.77 61.65 69.18 o -13 2 1 194.16 116.27 57.43 o -12 2 1 53.41 4.25 24.87 o -11 2 1 148.00 109.61 26.72 o -10 2 1 485.42 479.91 33.94 o -9 2 1 1233.36 1307.94 42.65 o -8 2 1 131.79 124.12 11.41 o -7 2 1 1017.13 1008.90 23.02 o -6 2 1 1838.79 1960.05 26.34 o -5 2 1 63.23 49.60 3.69 o -4 2 1 7.60 7.83 3.69 o -3 2 1 1027.48 894.46 16.97 o -2 2 1 40.67 32.68 1.85 o -1 2 1 92.97 74.43 1.85 o 0 2 1 790.71 518.29 9.23 o 1 2 1 69.65 52.73 6.53 o 2 2 1 1002.06 914.85 13.75 o 3 2 1 97.85 77.04 3.69 o 4 2 1 59.83 83.91 11.75 o 5 2 1 330.28 378.61 11.08 o 6 2 1 14.77 7.83 7.83 o 7 2 1 706.76 640.17 19.32 o 8 2 1 516.10 517.47 16.31 o 9 2 1 14.44 9.84 9.54 o 10 2 1 857.36 945.96 46.31 o 11 2 1 126.67 115.99 43.08 o 12 2 1 3.08 -22.19 35.07 o 13 2 1 72.18 60.43 37.54 o 14 2 1 29.15 82.13 127.92 o -15 3 1 175.02 146.30 65.51 o -14 3 1 42.49 8.20 95.29 o -13 3 1 611.96 540.37 60.08 o -12 3 1 205.53 152.32 31.22 o -11 3 1 319.22 274.52 32.27 o -10 3 1 271.80 251.20 25.65 o -9 3 1 271.46 246.91 22.19 o -8 3 1 189.06 160.75 11.07 o -7 3 1 556.09 577.21 30.02 o -6 3 1 151.34 170.05 7.83 o -5 3 1 299.89 303.33 8.15 o -4 3 1 1046.78 915.22 15.61 o -3 3 1 80.76 53.80 3.92 o -2 3 1 365.88 365.30 15.66 o -1 3 1 307.33 277.12 10.44 o 0 3 1 600.45 494.53 19.58 o 1 3 1 543.48 437.57 8.15 o 2 3 1 3226.82 2963.91 43.35 o 3 3 1 5.51 10.44 3.69 o 4 3 1 756.17 752.27 20.88 o 5 3 1 996.27 969.68 19.58 o 6 3 1 88.08 90.54 7.38 o 7 3 1 12.61 10.44 7.38 o 8 3 1 253.66 237.60 14.77 o 9 3 1 109.66 73.66 10.03 o 10 3 1 753.88 711.83 40.56 o 11 3 1 766.79 725.37 45.71 o 12 3 1 82.59 31.54 46.04 o 13 3 1 132.27 98.59 95.29 o 14 3 1 22.94 -39.23 64.08 o -14 4 1 90.38 49.99 57.32 o -13 4 1 364.40 281.39 75.71 o -12 4 1 206.38 201.61 56.43 o -11 4 1 1818.93 1913.13 97.90 o -10 4 1 596.09 542.58 28.57 o -9 4 1 320.21 331.45 26.11 o -8 4 1 264.02 251.93 12.92 o -7 4 1 100.78 92.57 10.44 o -6 4 1 6.12 14.17 6.27 o -5 4 1 1602.90 1554.80 25.06 o -4 4 1 34.24 26.96 4.34 o -3 4 1 1785.34 1563.56 21.92 o -2 4 1 2003.10 1795.71 40.46 o -1 4 1 36.63 30.53 3.92 o 0 4 1 7.99 11.75 3.69 o 1 4 1 885.66 821.68 13.75 o 2 4 1 3810.92 3667.18 57.43 o 3 4 1 1047.47 1020.75 17.46 o 4 4 1 3170.50 3207.03 48.30 o 5 4 1 233.07 190.58 9.07 o 6 4 1 1914.55 2015.94 34.49 o 7 4 1 1151.59 1228.36 27.69 o 8 4 1 23.53 16.97 9.23 o 9 4 1 428.90 412.62 24.46 o 10 4 1 69.05 64.74 21.72 o 11 4 1 202.61 174.80 40.11 o 12 4 1 467.09 408.97 63.35 o 13 4 1 5.99 27.91 50.05 o 14 4 1 0.68 2.96 71.64 o -14 5 1 588.46 587.60 86.90 o -13 5 1 29.48 -59.68 59.68 o -12 5 1 17.83 19.39 50.05 o -11 5 1 0.86 19.17 37.54 o -10 5 1 808.40 862.36 63.96 o -9 5 1 459.46 412.02 22.14 o -8 5 1 2384.01 2487.27 48.00 o -7 5 1 139.62 139.29 10.03 o -6 5 1 35.44 32.15 6.27 o -5 5 1 9.27 11.19 6.27 o -4 5 1 2795.84 2936.95 36.92 o -3 5 1 54.34 50.15 4.67 o -2 5 1 2758.85 2687.43 33.94 o -1 5 1 297.31 238.32 6.27 o 0 5 1 471.76 373.77 13.05 o 1 5 1 308.16 216.50 22.19 o 2 5 1 4827.13 4933.79 63.90 o 3 5 1 1564.24 1603.26 27.51 o 4 5 1 4954.03 5283.89 63.35 o 5 5 1 2.72 3.73 7.83 o 6 5 1 135.35 119.61 10.03 o 7 5 1 136.11 117.63 10.62 o 8 5 1 1053.19 1055.10 67.88 o 9 5 1 1060.16 1033.93 37.15 o 10 5 1 143.64 95.98 30.02 o 11 5 1 8.56 40.16 60.04 o 12 5 1 17.03 35.15 60.08 o 13 5 1 528.26 476.51 72.93 o 14 5 1 25.68 -46.21 116.17 o -14 6 1 68.74 38.25 80.45 o -13 6 1 129.93 134.05 63.51 o -12 6 1 1171.57 1219.54 147.50 o -11 6 1 672.37 683.28 58.74 o -10 6 1 168.43 154.03 24.00 o -9 6 1 7.81 21.50 14.97 o -8 6 1 7.12 7.40 10.62 o -7 6 1 128.74 97.25 9.07 o -6 6 1 275.96 279.09 11.07 o -5 6 1 7674.08 8424.83 107.04 o -4 6 1 393.93 418.64 12.53 o -3 6 1 143.59 91.56 11.75 o -2 6 1 3222.58 3178.04 83.54 o -1 6 1 688.76 604.35 10.03 o 0 6 1 321.83 354.61 10.44 o 1 6 1 1669.89 1629.47 49.60 o 2 6 1 2685.17 2633.03 34.93 o 3 6 1 816.73 800.66 24.80 o 4 6 1 2619.93 2706.23 41.26 o 5 6 1 1033.52 1012.90 24.46 o 6 6 1 315.29 292.76 13.75 o 7 6 1 48.65 27.91 11.89 o 8 6 1 83.25 74.60 13.75 o 9 6 1 2088.19 2212.30 86.15 o 10 6 1 2397.48 2366.46 96.38 o 11 6 1 298.93 294.39 79.62 o 12 6 1 94.94 23.60 47.04 o 13 6 1 25.53 -12.01 67.88 o -13 7 1 81.25 100.56 62.30 o -12 7 1 17.64 -24.27 41.04 o -11 7 1 9.84 82.78 44.19 o -10 7 1 78.03 107.63 25.65 o -9 7 1 380.31 370.82 30.02 o -8 7 1 3265.20 3528.66 140.97 o -7 7 1 2830.78 3003.39 62.68 o -6 7 1 51.55 37.69 5.22 o -5 7 1 726.49 705.67 17.38 o -4 7 1 12.83 19.43 13.05 o -3 7 1 160.42 163.42 9.23 o -2 7 1 6441.56 6551.84 82.13 o -1 7 1 875.21 877.04 17.79 o 0 7 1 1070.49 873.14 35.24 o 1 7 1 697.45 607.45 15.61 o 2 7 1 785.77 789.49 15.66 o 3 7 1 338.52 378.18 22.19 o 4 7 1 1900.66 1885.22 36.78 o 5 7 1 519.32 512.39 26.11 o 6 7 1 107.65 84.42 11.89 o 7 7 1 1291.41 1374.49 37.59 o 8 7 1 240.81 213.11 19.32 o 9 7 1 18.13 1.31 18.46 o 10 7 1 171.99 130.94 28.85 o 11 7 1 244.03 238.48 56.91 o 12 7 1 69.91 120.48 92.68 o 13 7 1 235.64 244.81 78.58 o -13 8 1 2.50 33.23 71.05 o -12 8 1 364.94 422.92 57.95 o -11 8 1 558.17 541.60 53.32 o -10 8 1 191.08 146.07 44.38 o -9 8 1 664.00 541.09 52.21 o -8 8 1 908.10 861.04 73.10 o -7 8 1 42.69 31.33 16.61 o -6 8 1 160.73 152.80 13.05 o -5 8 1 826.73 840.62 21.72 o -4 8 1 187.91 153.67 11.89 o -3 8 1 184.77 181.67 11.08 o -2 8 1 113.99 103.27 7.38 o -1 8 1 1217.35 1191.32 30.83 o 0 8 1 2047.76 2220.68 42.65 o 1 8 1 239.99 242.13 10.62 o 2 8 1 2451.19 2451.80 41.98 o 3 8 1 171.68 153.68 15.66 o 4 8 1 692.81 652.86 37.85 o 5 8 1 612.20 605.48 37.85 o 6 8 1 1481.32 1439.91 40.05 o 7 8 1 84.53 66.57 16.61 o 8 8 1 2202.67 2385.31 63.97 o 9 8 1 457.21 420.84 60.04 o 10 8 1 2048.93 2179.87 84.64 o 11 8 1 137.39 115.34 67.56 o 12 8 1 216.30 224.85 61.56 o 13 8 1 21.58 138.68 121.39 o -12 9 1 5.94 43.67 64.29 o -11 9 1 61.53 47.17 41.50 o -10 9 1 337.64 349.58 86.15 o -9 9 1 58.13 41.58 30.02 o -8 9 1 1152.63 1274.28 48.68 o -7 9 1 21.59 26.40 16.31 o -6 9 1 464.45 392.42 24.87 o -5 9 1 355.23 281.09 14.97 o -4 9 1 5.82 1.00 15.66 o 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