#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104235.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_2104235_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 4 _symmetry_space_group_name_Hall 'P 2yb (1/2*x,y,-1/2*x+z)' _symmetry_space_group_name_H-M 'B 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.420 _cell_angle_gamma 90.000 _cell_length_a 16.1760 _cell_length_b 16.5140 _cell_length_c 17.8760 _exptl_crystal_F_000 2240.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file bs50682asup3.hkl _[local]_cod_data_source_block 2a #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06367 in B2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 505.74 _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' 'x+1/2, y, z+1/2' '-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 -21 0 832.98 746.76 125.22 o 4 -21 0 231.29 153.05 134.50 o 0 -20 0 289.03 301.47 97.39 o 2 -20 0 536.47 422.07 78.84 o 4 -20 0 1454.10 1219.91 125.23 o 6 -20 0 3461.84 3099.06 208.79 o 2 -19 0 2539.32 2342.65 102.06 o 4 -19 0 4158.52 4328.61 162.48 o 6 -19 0 1169.62 1117.83 111.31 o 8 -19 0 3359.06 3609.26 208.79 o 0 -18 0 21694.11 21993.96 841.08 o 2 -18 0 4660.71 4528.45 129.95 o 4 -18 0 154.63 97.40 46.38 o 6 -18 0 3726.09 3428.43 153.21 o 8 -18 0 9087.23 9217.76 385.22 o 10 -18 0 863.18 769.94 166.97 o 2 -17 0 7116.13 6984.72 176.32 o 4 -17 0 11641.31 11834.65 287.88 o 6 -17 0 52.95 9.28 46.38 o 8 -17 0 6366.50 6645.07 282.98 o 10 -17 0 7873.14 8121.61 366.65 o 12 -17 0 2534.37 2954.90 264.35 o 0 -16 0 7955.22 7213.02 236.70 o 2 -16 0 2271.81 2119.99 78.86 o 4 -16 0 2992.94 2751.12 88.13 o 6 -16 0 14117.23 14921.32 366.89 o 8 -16 0 12228.32 12331.77 408.65 o 10 -16 0 359.18 148.42 78.85 o 12 -16 0 4585.34 4463.40 269.15 o 2 -15 0 6928.96 7012.91 153.28 o 4 -15 0 980.03 872.01 51.01 o 6 -15 0 788.74 797.78 69.58 o 8 -15 0 10606.34 11077.08 357.50 o 10 -15 0 12604.47 13005.27 473.56 o 12 -15 0 514.36 389.60 120.59 o 14 -15 0 1754.09 1762.64 153.07 o 0 -14 0 4122.18 4134.28 143.73 o 2 -14 0 4790.18 4635.64 97.41 o 4 -14 0 1942.63 1707.09 64.94 o 6 -14 0 6026.93 6139.67 171.79 o 8 -14 0 6637.94 6636.46 232.15 o 10 -14 0 1825.07 1813.73 125.24 o 12 -14 0 4622.99 5080.46 241.36 o 14 -14 0 2925.98 3140.51 190.25 o 2 -13 0 4863.22 4700.95 102.17 o 4 -13 0 8081.17 8174.93 181.12 o 6 -13 0 3645.06 3656.04 115.93 o 8 -13 0 5912.56 5759.16 167.04 o 10 -13 0 5218.93 5410.49 204.08 o 12 -13 0 1003.51 848.80 102.05 o 14 -13 0 175.05 115.95 92.76 o 16 -13 0 4461.73 4588.49 259.88 o 0 -12 0 23388.15 24292.11 553.53 o 2 -12 0 1278.50 1066.89 41.75 o 4 -12 0 4337.90 4176.38 111.43 o 6 -12 0 5793.26 5606.25 129.98 o 8 -12 0 18129.04 18053.15 418.27 o 10 -12 0 690.11 640.08 83.50 o 12 -12 0 1585.38 1683.80 129.89 o 14 -12 0 3418.00 3363.49 181.00 o 16 -12 0 1694.63 1382.28 139.15 o 2 -11 0 2987.67 2830.32 69.61 o 4 -11 0 5475.23 5458.02 115.97 o 6 -11 0 859.01 839.55 41.75 o 8 -11 0 4492.51 4473.26 115.94 o 10 -11 0 17446.72 18115.86 455.33 o 12 -11 0 5789.85 5809.94 199.58 o 14 -11 0 1885.17 2064.20 129.89 o 16 -11 0 2033.62 1753.43 148.44 o 0 -10 0 10154.84 9959.08 185.75 o 2 -10 0 2990.65 3229.31 60.34 o 4 -10 0 864.45 737.51 32.47 o 6 -10 0 15152.96 15576.84 288.14 o 8 -10 0 7713.39 7817.38 162.57 o 10 -10 0 1237.99 1294.14 92.77 o 12 -10 0 1413.24 1321.99 92.77 o 14 -10 0 4174.48 4133.93 185.53 o 16 -10 0 1025.87 918.38 125.23 o 2 -9 0 21514.85 22513.16 311.94 o 4 -9 0 5552.43 5495.84 97.44 o 6 -9 0 12926.85 13376.51 241.70 o 8 -9 0 1977.42 1716.44 55.68 o 10 -9 0 15953.39 17093.44 320.68 o 12 -9 0 4751.34 4705.03 153.24 o 14 -9 0 4204.31 4528.32 167.00 o 16 -9 0 10436.29 11405.39 380.76 o 18 -9 0 3647.91 3600.06 190.26 o 0 -8 0 113607.23 118797.52 1998.99 o 2 -8 0 17888.41 17821.41 255.87 o 4 -8 0 3853.82 3717.31 64.87 o 6 -8 0 28938.75 29391.68 498.45 o 8 -8 0 13120.42 12604.40 236.93 o 10 -8 0 2378.72 2407.62 83.61 o 12 -8 0 3743.74 3591.17 125.19 o 14 -8 0 8594.23 9037.46 264.51 o 16 -8 0 3282.51 3516.44 153.21 o 18 -8 0 2673.69 2713.86 176.24 o 2 -7 0 33963.71 33043.30 457.70 o 4 -7 0 29413.79 28463.81 372.94 o 6 -7 0 8438.88 8447.91 143.86 o 8 -7 0 30264.12 31130.54 614.77 o 10 -7 0 35510.86 36779.27 749.82 o 12 -7 0 7610.46 7654.10 204.15 o 14 -7 0 533.00 426.70 78.84 o 16 -7 0 9296.49 9325.09 273.78 o 18 -7 0 5153.61 5567.81 241.37 o 0 -6 0 197616.44 197065.94 7824.64 o 2 -6 0 16209.31 15801.55 232.89 o 4 -6 0 4746.73 4902.51 74.16 o 6 -6 0 32335.11 32805.98 499.09 o 8 -6 0 54392.42 54851.14 1108.01 o 10 -6 0 693.68 570.51 51.01 o 12 -6 0 4951.86 5178.64 190.31 o 14 -6 0 4745.96 4649.38 162.50 o 16 -6 0 4157.57 4361.25 176.27 o 18 -6 0 2273.47 2203.40 157.71 o 2 -5 0 44941.32 46272.68 737.09 o 4 -5 0 3846.82 3931.86 64.89 o 6 -5 0 8168.29 8110.19 130.09 o 8 -5 0 368.43 282.93 32.46 o 10 -5 0 2761.00 2667.70 194.79 o 12 -5 0 2927.92 2927.50 111.41 o 14 -5 0 2065.17 1966.88 106.69 o 16 -5 0 15760.72 16102.59 371.45 o 18 -5 0 5178.78 5071.36 227.35 o 0 -4 0 6868.16 6672.59 130.23 o 2 -4 0 90035.14 91589.63 1546.95 o 4 -4 0 35155.19 34841.29 496.00 o 8 -4 0 1058.18 1048.35 46.38 o 10 -4 0 2057.80 1906.71 78.86 o 12 -4 0 4695.39 4826.04 176.30 o 14 -4 0 4579.22 4129.56 310.99 o 16 -4 0 1524.39 1294.15 97.40 o 18 -4 0 2134.27 2231.22 148.44 o 2 -3 0 23699.44 22157.88 337.09 o 4 -3 0 99060.47 99342.17 1697.75 o 6 -3 0 3754.31 3912.78 78.90 o 8 -3 0 12234.69 12334.44 227.72 o 10 -3 0 13577.29 14437.11 311.43 o 12 -3 0 428.19 347.86 55.66 o 14 -3 0 761.89 644.72 74.21 o 16 -3 0 15768.49 16391.10 376.22 o 18 -3 0 3948.99 3832.07 213.32 o 2 -2 0 6218.60 6439.39 106.96 o 4 -2 0 85193.26 85451.15 1514.57 o 6 -2 0 53231.75 50913.68 830.74 o 8 -2 0 18193.13 17605.42 307.06 o 10 -2 0 2508.84 2593.57 83.62 o 12 -2 0 7092.38 7004.55 204.16 o 14 -2 0 7387.83 7802.28 227.43 o 16 -2 0 1789.82 1762.69 106.69 o 18 -2 0 997.75 788.50 106.68 o 20 -2 0 4827.19 5414.37 315.47 o 2 -1 0 3400.17 3365.03 55.69 o 6 -1 0 4724.67 4610.49 88.20 o 8 -1 0 62274.23 63703.87 1008.09 o 10 -1 0 27354.56 26898.46 549.51 o 12 -1 0 258.01 217.99 51.02 o 14 -1 0 713.05 640.09 69.58 o 16 -1 0 23339.47 23784.23 585.69 o 18 -1 0 7942.69 8117.09 334.10 o 20 -1 0 675.93 505.57 143.79 o 2 0 0 43728.76 43202.91 673.81 o 4 0 0 11409.61 12027.82 195.50 o 6 0 0 7674.68 6593.05 111.57 o 8 0 0 44091.70 44368.79 668.45 o 10 0 0 460.68 375.69 32.46 o 12 0 0 14748.83 15457.97 339.23 o 14 0 0 16353.33 17059.80 446.02 o 16 0 0 450.78 422.06 64.93 o 18 0 0 2028.44 1720.95 148.44 o 20 0 0 8330.02 8339.80 510.41 o 2 1 0 4197.77 4064.36 65.00 o 6 1 0 4675.38 4596.64 78.92 o 8 1 0 64640.31 65188.90 1060.14 o 10 1 0 27463.52 27965.02 512.09 o 12 1 0 153.27 125.22 32.47 o 14 1 0 560.80 551.95 69.58 o 16 1 0 23657.31 24533.44 632.11 o 18 1 0 7675.96 7870.97 301.78 o 20 1 0 696.26 292.19 157.69 o 2 2 0 6626.87 6738.57 106.98 o 4 2 0 86959.90 86483.37 1486.83 o 6 2 0 54474.77 51664.87 802.84 o 8 2 0 19964.81 19369.88 330.51 o 10 2 0 2505.93 2625.87 78.87 o 12 2 0 9126.07 8826.30 208.96 o 14 2 0 6160.79 6348.70 218.13 o 16 2 0 1501.65 1312.70 106.68 o 18 2 0 856.91 862.70 115.96 o 20 2 0 4819.44 5586.11 385.08 o 2 3 0 24990.38 23584.12 431.06 o 4 3 0 101502.59 99818.78 1703.78 o 6 3 0 4378.57 4488.98 83.67 o 8 3 0 14022.90 13709.43 241.84 o 10 3 0 11038.50 11449.86 227.60 o 12 3 0 169.41 217.99 32.47 o 14 3 0 1055.36 1372.96 106.68 o 16 3 0 17120.92 17164.26 487.82 o 18 3 0 3485.14 3363.50 190.27 o 2 4 0 93387.66 93449.44 1864.01 o 4 4 0 34100.39 32946.48 528.68 o 6 4 0 11247.52 11030.69 176.60 o 10 4 0 2080.91 2078.36 64.94 o 12 4 0 6432.42 6372.65 153.28 o 14 4 0 2990.10 2681.57 129.93 o 16 4 0 1540.84 1442.59 102.05 o 18 4 0 2368.95 2667.27 232.05 o 2 5 0 43961.52 45739.34 858.99 o 4 5 0 3614.17 3778.36 78.90 o 6 5 0 8626.10 8384.89 143.90 o 8 5 0 370.99 398.89 27.83 o 10 5 0 1811.21 1818.49 60.31 o 12 5 0 3515.28 3549.39 102.15 o 14 5 0 2251.79 2138.55 106.69 o 16 5 0 16262.10 15722.58 627.12 o 18 5 0 5065.15 5470.42 403.62 o 0 6 0 196753.58 188703.03 6845.74 o 2 6 0 15497.10 15174.93 283.86 o 4 6 0 4316.54 4498.02 92.93 o 6 6 0 31831.73 32033.56 592.17 o 8 6 0 56295.21 55109.55 986.69 o 10 6 0 681.47 607.61 37.10 o 12 6 0 5102.01 5466.46 167.03 o 14 6 0 4935.22 5002.04 232.12 o 16 6 0 4132.55 4370.51 236.60 o 18 6 0 2188.18 1660.66 245.84 o 2 7 0 31772.54 30274.00 546.17 o 4 7 0 31836.41 31215.06 583.07 o 6 7 0 9180.81 9275.57 195.01 o 8 7 0 30073.74 30161.10 600.68 o 10 7 0 36483.37 36527.43 726.78 o 12 7 0 7104.00 7226.63 199.62 o 14 7 0 359.45 282.93 55.66 o 16 7 0 9551.49 9427.49 543.07 o 18 7 0 5971.59 6732.81 519.59 o 0 8 0 120988.30 122159.01 4643.77 o 2 8 0 18088.23 18236.14 418.85 o 4 8 0 3454.03 3383.00 92.90 o 6 8 0 27531.30 28295.85 568.21 o 8 8 0 13609.72 13320.80 311.40 o 10 8 0 2353.67 2361.34 74.23 o 12 8 0 4011.07 4287.10 139.21 o 14 8 0 9214.02 9372.16 454.91 o 16 8 0 2871.94 3284.49 282.89 o 18 8 0 2590.66 3001.24 399.02 o 2 9 0 19554.00 19327.92 535.07 o 6 9 0 13582.57 14330.35 404.22 o 8 9 0 2229.54 2161.87 102.07 o 10 9 0 16329.67 17456.49 552.88 o 12 9 0 3746.74 3721.07 190.28 o 14 9 0 4273.85 4226.89 361.80 o 16 9 0 11246.05 11949.31 826.22 o 18 9 0 3755.60 3080.37 366.52 o 0 10 0 12048.49 12048.14 497.22 o 2 10 0 2885.60 3118.08 120.68 o 4 10 0 600.90 565.88 37.10 o 6 10 0 14403.32 15175.87 404.21 o 8 10 0 7695.72 7863.71 250.75 o 10 10 0 1248.41 1210.64 74.22 o 12 10 0 2214.62 2180.29 227.30 o 14 10 0 3968.23 4096.79 301.69 o 16 10 0 923.34 797.78 241.19 o 2 11 0 2936.56 2876.63 120.68 o 4 11 0 3810.80 4129.68 167.02 o 6 11 0 837.50 890.56 64.93 o 8 11 0 4621.30 4802.62 157.76 o 10 11 0 17908.40 18465.02 710.86 o 12 11 0 5740.91 6023.27 352.59 o 14 11 0 2167.06 2644.20 278.36 o 16 11 0 2515.72 2778.68 324.68 o 0 12 0 21415.12 21686.15 981.30 o 2 12 0 1728.29 1544.77 111.32 o 4 12 0 3742.43 3842.04 162.50 o 6 12 0 6044.07 6186.71 199.61 o 8 12 0 18217.25 19224.40 548.43 o 10 12 0 700.08 667.89 69.58 o 12 12 0 1218.63 1164.23 166.98 o 14 12 0 2686.98 2866.86 301.65 o 16 12 0 1701.50 1609.57 282.95 o 2 13 0 5701.83 5597.03 259.96 o 4 13 0 6888.09 6976.28 278.53 o 6 13 0 3938.79 3906.79 162.50 o 8 13 0 4885.17 4946.49 213.35 o 10 13 0 4544.61 4491.47 292.21 o 12 13 0 679.27 686.46 185.52 o 14 13 0 252.98 565.84 217.97 o 16 13 0 4588.08 4746.27 459.42 o 2 14 0 4816.77 4663.46 250.66 o 4 14 0 1570.59 1540.03 102.06 o 6 14 0 5459.83 5763.43 208.85 o 8 14 0 6798.57 6891.77 241.42 o 10 14 0 1813.25 1971.43 218.01 o 12 14 0 4124.59 4699.92 352.52 o 14 14 0 2971.79 3544.31 361.75 o 2 15 0 6282.31 6553.11 380.67 o 4 15 0 651.46 575.13 102.05 o 6 15 0 804.47 876.62 97.39 o 8 15 0 10764.63 11870.93 673.18 o 10 15 0 12793.93 14426.19 687.29 o 12 15 0 539.87 820.95 217.98 o 14 15 0 1429.75 1391.51 255.11 o 4 16 0 2959.19 3191.73 218.06 o 6 16 0 13321.87 14641.56 473.62 o 8 16 0 12480.23 12717.41 696.55 o 10 16 0 353.25 533.36 166.97 o 12 16 0 4645.98 3990.21 366.55 o 6 17 0 117.26 -18.55 143.78 o 8 17 0 6430.06 6501.36 403.68 o 10 17 0 7598.66 7726.98 482.59 o 12 17 0 2187.59 2082.76 301.51 o 8 18 0 8876.16 8994.93 663.73 o 10 18 0 867.83 551.95 180.89 o 8 19 0 3657.87 3576.80 375.78 o -3 -21 1 101.37 78.84 78.84 o -1 -21 1 129.53 69.57 69.57 o 1 -21 1 74.35 0.00 83.48 o 3 -21 1 77.94 27.83 139.14 o -7 -20 1 17.72 125.22 83.48 o -5 -20 1 333.88 213.35 106.67 o -3 -20 1 218.14 74.21 69.57 o -1 -20 1 30.22 0.00 55.65 o 1 -20 1 753.61 742.10 78.84 o 3 -20 1 356.80 185.52 102.04 o 5 -20 1 38.03 51.02 83.48 o -9 -19 1 815.35 816.32 171.60 o -7 -19 1 3.07 -64.92 88.12 o -5 -19 1 125.19 27.83 64.93 o -3 -19 1 46.69 -18.55 46.38 o -1 -19 1 52.92 23.19 51.02 o 1 -19 1 101.49 41.74 41.74 o 3 -19 1 85.75 115.95 55.66 o 5 -19 1 713.08 635.42 83.50 o 7 -19 1 767.38 667.89 88.13 o 9 -19 1 55.62 162.33 143.78 o -11 -18 1 312.67 264.38 176.25 o -9 -18 1 58.38 329.29 166.96 o -7 -18 1 561.51 445.27 97.39 o -5 -18 1 83.55 -4.64 55.66 o -3 -18 1 59.90 -37.09 41.75 o -1 -18 1 962.28 876.63 60.30 o 1 -18 1 1145.33 974.06 64.93 o 3 -18 1 567.41 510.20 51.01 o 5 -18 1 50.76 -23.19 69.57 o 7 -18 1 688.54 635.42 97.39 o 9 -18 1 252.85 375.68 106.67 o -11 -17 1 747.95 769.93 194.80 o -9 -17 1 392.40 510.19 92.76 o -7 -17 1 307.07 315.39 78.84 o -5 -17 1 1533.61 1368.37 69.59 o -3 -17 1 1468.58 1192.10 64.93 o -1 -17 1 11.15 -41.75 41.75 o 1 -17 1 18.83 -37.09 41.75 o 3 -17 1 653.12 663.26 55.67 o 5 -17 1 92.00 -41.75 46.38 o 7 -17 1 173.97 176.24 88.12 o 9 -17 1 328.42 231.90 111.31 o 11 -17 1 48.19 102.03 115.95 o -13 -16 1 106.29 -41.75 111.30 o -11 -16 1 1152.98 1201.33 134.51 o -9 -16 1 503.22 468.44 97.39 o -7 -16 1 2436.00 2607.00 143.70 o -5 -16 1 260.09 194.80 46.38 o -3 -16 1 781.31 705.02 51.01 o -1 -16 1 1893.90 2008.57 74.22 o 1 -16 1 786.05 695.73 51.01 o 3 -16 1 53.02 46.38 32.47 o 5 -16 1 203.47 148.42 41.74 o 7 -16 1 397.68 491.64 92.76 o 9 -16 1 120.47 83.48 78.84 o 11 -16 1 222.26 287.55 106.67 o 13 -16 1 482.51 287.56 134.51 o -13 -15 1 512.67 329.31 97.39 o -11 -15 1 428.96 292.19 97.39 o -9 -15 1 511.67 371.06 83.50 o -7 -15 1 1782.06 1637.46 106.69 o -5 -15 1 623.81 514.83 55.67 o -3 -15 1 1839.26 1716.34 60.30 o -1 -15 1 654.40 570.50 41.75 o 1 -15 1 178.19 115.95 27.83 o 3 -15 1 525.15 459.19 41.75 o 5 -15 1 229.49 185.52 37.10 o 7 -15 1 456.74 361.77 46.38 o 9 -15 1 473.89 422.06 83.50 o 11 -15 1 440.20 217.99 111.31 o 13 -15 1 99.51 204.07 139.14 o -15 -14 1 1035.39 983.31 134.51 o -13 -14 1 198.90 245.80 88.12 o -11 -14 1 282.12 166.97 92.76 o -9 -14 1 209.14 166.97 64.93 o -7 -14 1 186.62 83.48 46.38 o -5 -14 1 123.64 102.04 32.47 o -3 -14 1 57.13 51.02 27.83 o -1 -14 1 506.90 538.03 37.09 o 1 -14 1 2433.74 2435.63 69.60 o 3 -14 1 1807.73 1795.21 60.30 o 5 -14 1 437.01 310.76 41.75 o 7 -14 1 2814.58 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