#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105001.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_2105001_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of ca 40K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 486 _journal_page_last 498 _journal_volume 67 _journal_year 2011 _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 101.540 _cell_angle_gamma 90.000 _cell_length_a 11.9810 _cell_length_b 12.6880 _cell_length_c 15.9990 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file hw5018120K_IVsup9.hkl _[local]_cod_data_source_block 120K_IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06180 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.62 _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 0 753.36 755.78 12.70 o 2 0 0 19003.60 17751.34 279.45 o 3 0 0 41.16 29.64 4.23 o 4 0 0 6136.10 6395.56 110.09 o 5 0 0 953.91 1090.27 23.29 o 6 0 0 55854.03 58540.25 971.72 o 7 0 0 4.57 27.52 10.59 o 8 0 0 7514.17 7667.90 160.89 o 9 0 0 1340.32 1388.78 57.16 o 10 0 0 3012.76 3264.47 112.20 o 11 0 0 14.86 31.76 29.64 o 12 0 0 331.24 306.97 55.04 o 13 0 0 60.77 99.50 42.34 o 14 0 0 579.62 550.43 69.86 o 15 0 0 1071.02 1297.74 116.44 o 1 1 0 26589.15 23959.40 286.85 o 2 1 0 19.67 15.95 1.50 o 3 1 0 4644.43 4422.54 49.33 o 4 1 0 356.74 369.50 8.98 o 5 1 0 6289.94 6061.50 68.65 o 6 1 0 3430.30 3328.92 43.10 o 7 1 0 4429.86 4229.45 60.88 o 8 1 0 5662.45 6142.75 88.83 o 9 1 0 3706.13 3695.75 66.13 o 10 1 0 218.35 135.79 17.23 o 11 1 0 1071.33 1073.56 79.39 o 12 1 0 780.23 820.55 51.31 o 13 1 0 28.77 51.72 42.19 o 14 1 0 6.85 30.38 42.17 o 15 1 0 185.80 146.19 73.04 o 0 2 0 55573.73 51593.99 1444.46 o 1 2 0 66.83 72.04 2.99 o 2 2 0 497.89 437.91 9.53 o 3 2 0 328.23 306.52 6.61 o 4 2 0 6928.34 6964.03 73.35 o 5 2 0 952.60 901.31 13.70 o 6 2 0 7202.12 7356.83 80.35 o 7 2 0 2.23 2.12 10.59 o 8 2 0 1939.70 2109.03 47.63 o 9 2 0 1153.81 1163.82 30.49 o 10 2 0 1785.60 1864.33 53.20 o 11 2 0 758.18 742.03 41.28 o 12 2 0 443.85 398.16 38.40 o 13 2 0 213.58 199.23 49.27 o 14 2 0 339.63 270.85 60.19 o 15 2 0 419.03 305.05 67.29 o 1 3 0 326.18 357.33 6.61 o 2 3 0 184.28 193.71 5.99 o 3 3 0 52102.14 49470.38 511.72 o 4 3 0 13321.50 14358.87 145.18 o 5 3 0 16762.38 16314.70 171.81 o 6 3 0 1243.32 1211.83 20.75 o 7 3 0 3207.58 3213.65 53.20 o 8 3 0 3351.59 3596.92 89.97 o 9 3 0 2087.18 2095.17 46.29 o 10 3 0 2364.23 2303.65 57.38 o 11 3 0 2849.03 2879.49 83.88 o 12 3 0 290.95 245.38 28.59 o 13 3 0 886.34 829.50 56.61 o 14 3 0 246.55 218.87 53.62 o 0 4 0 2502.61 2286.02 36.65 o 1 4 0 11.59 15.12 2.99 o 2 4 0 46191.23 45852.06 494.14 o 3 4 0 1218.96 1203.06 17.17 o 4 4 0 28224.53 29166.63 285.36 o 5 4 0 9827.70 10820.02 116.87 o 6 4 0 3086.63 3114.21 45.76 o 7 4 0 47.29 42.61 7.48 o 8 4 0 1759.59 1954.73 71.98 o 9 4 0 20.55 12.70 14.82 o 10 4 0 756.06 844.34 62.45 o 11 4 0 2427.81 2609.95 84.68 o 12 4 0 1659.42 1727.24 76.11 o 13 4 0 492.76 490.77 49.42 o 14 4 0 512.54 486.29 71.36 o 1 5 0 1644.54 1688.01 40.22 o 2 5 0 42.80 31.11 5.08 o 3 5 0 4100.02 3870.41 42.72 o 4 5 0 7236.67 7606.83 78.33 o 5 5 0 5744.05 5688.62 66.57 o 6 5 0 36.06 15.76 8.47 o 7 5 0 1915.28 2095.25 89.97 o 8 5 0 638.68 650.64 42.34 o 9 5 0 298.50 279.14 17.99 o 10 5 0 2705.00 2835.76 88.92 o 11 5 0 1179.10 1087.88 202.18 o 12 5 0 27.94 8.79 24.80 o 13 5 0 518.39 500.00 137.61 o 14 5 0 793.00 835.89 96.13 o 0 6 0 6437.71 6413.10 128.08 o 1 6 0 888.45 892.57 14.75 o 2 6 0 29048.08 30024.86 352.49 o 3 6 0 1211.34 1276.60 30.70 o 4 6 0 9783.92 9994.18 282.62 o 5 6 0 848.42 853.74 20.11 o 6 6 0 5204.49 5397.02 73.24 o 7 6 0 44.62 20.46 17.99 o 8 6 0 1053.85 1131.43 29.64 o 9 6 0 201.22 178.62 29.64 o 10 6 0 762.98 824.86 57.16 o 11 6 0 1443.22 1606.15 146.08 o 12 6 0 767.83 659.01 46.79 o 13 6 0 474.36 419.38 55.41 o 14 6 0 72.26 149.96 59.12 o 1 7 0 13919.19 14726.94 260.40 o 2 7 0 7.65 9.53 5.45 o 3 7 0 4533.05 4504.21 57.88 o 4 7 0 347.93 317.77 11.15 o 5 7 0 8655.88 9193.55 119.04 o 6 7 0 45.91 32.28 9.64 o 7 7 0 5004.58 5161.98 82.97 o 8 7 0 327.94 303.45 60.34 o 9 7 0 854.73 824.03 47.63 o 10 7 0 1262.46 1267.15 65.63 o 11 7 0 1460.58 1501.22 71.43 o 12 7 0 5.56 -10.37 43.99 o 13 7 0 88.06 42.88 44.14 o 0 8 0 7068.51 7056.73 234.99 o 1 8 0 113.89 103.97 8.13 o 2 8 0 1894.33 1805.17 29.37 o 3 8 0 936.65 975.22 28.58 o 4 8 0 84.38 79.14 7.96 o 5 8 0 477.95 504.04 53.98 o 6 8 0 1446.88 1538.19 32.68 o 7 8 0 1944.66 2176.96 47.72 o 8 8 0 488.84 440.03 24.66 o 9 8 0 1209.43 1156.49 52.33 o 10 8 0 902.78 960.06 138.67 o 11 8 0 218.90 156.59 46.57 o 12 8 0 3.46 59.28 38.83 o 13 8 0 343.31 393.88 85.74 o 1 9 0 5457.05 5657.42 84.68 o 2 9 0 1054.86 1049.12 22.71 o 3 9 0 39.40 28.39 5.95 o 4 9 0 816.11 846.49 27.97 o 5 9 0 355.72 363.11 11.89 o 6 9 0 900.62 870.48 25.60 o 7 9 0 1604.99 1614.73 45.73 o 8 9 0 1821.08 1780.68 62.39 o 9 9 0 1385.48 1329.27 61.55 o 10 9 0 767.59 657.02 51.87 o 11 9 0 179.98 129.90 37.07 o 12 9 0 4.46 -18.50 42.49 o 0 10 0 9692.86 9779.87 197.45 o 1 10 0 131.63 112.90 20.11 o 2 10 0 420.65 387.67 16.84 o 3 10 0 59.94 49.08 21.17 o 4 10 0 182.11 188.50 19.29 o 5 10 0 72.12 73.39 17.61 o 6 10 0 2060.40 2089.43 52.37 o 7 10 0 874.47 913.65 35.57 o 8 10 0 561.06 472.28 55.04 o 9 10 0 560.69 527.31 43.40 o 10 10 0 723.59 739.88 58.15 o 11 10 0 23.01 21.00 56.83 o 12 10 0 33.14 15.22 59.28 o 1 11 0 2563.43 2684.52 58.32 o 2 11 0 230.11 225.25 21.36 o 3 11 0 162.96 127.37 19.05 o 4 11 0 48.62 34.98 16.78 o 5 11 0 1659.99 1696.83 52.09 o 6 11 0 187.02 183.09 21.48 o 7 11 0 316.84 275.82 37.05 o 8 11 0 35.74 3.70 29.83 o 9 11 0 210.96 172.93 97.38 o 10 11 0 217.15 166.05 45.43 o 11 11 0 86.14 83.80 129.14 o 0 12 0 430.95 414.19 33.46 o 1 12 0 153.51 107.77 19.84 o 2 12 0 463.94 410.52 50.81 o 3 12 0 37.98 -7.92 20.11 o 4 12 0 2459.09 2343.12 72.50 o 5 12 0 579.73 519.01 33.56 o 6 12 0 315.62 257.35 44.46 o 7 12 0 120.20 44.46 29.94 o 8 12 0 44.00 103.73 35.93 o 9 12 0 173.92 193.78 71.98 o 10 12 0 55.35 45.00 42.64 o 1 13 0 1681.55 1895.17 92.09 o 2 13 0 292.40 254.76 51.87 o 3 13 0 2471.53 2471.70 82.56 o 4 13 0 367.44 320.60 33.56 o 5 13 0 2040.89 2066.36 104.79 o 6 13 0 31.40 17.37 29.16 o 7 13 0 174.80 119.71 39.65 o 8 13 0 0.84 40.49 35.09 o 9 13 0 114.89 106.88 68.80 o 0 14 0 161.23 32.46 49.13 o 1 14 0 49.03 31.16 39.48 o 2 14 0 247.34 174.26 119.61 o 3 14 0 249.56 155.19 47.27 o 4 14 0 791.53 657.94 48.81 o 5 14 0 94.47 55.13 34.33 o 6 14 0 43.14 41.85 38.58 o 7 14 0 6.40 -31.93 44.76 o 8 14 0 133.56 90.61 68.80 o 1 15 0 9.51 -20.16 46.99 o 2 15 0 20.31 28.96 44.14 o 3 15 0 41.32 3.53 51.68 o 4 15 0 173.54 138.51 55.89 o 5 15 0 11.26 -1.42 62.45 o 6 15 0 38.07 91.55 77.27 o 0 16 0 391.94 294.00 81.69 o 1 16 0 47.54 75.46 74.10 o 2 16 0 82.49 80.08 52.14 o 3 16 0 13.86 -6.72 81.51 o -15 1 1 17.78 8.30 55.15 o -14 1 1 1.73 -11.51 30.66 o -13 1 1 215.51 164.00 68.80 o -12 1 1 10.36 15.09 22.88 o -11 1 1 2.70 -19.84 19.84 o -10 1 1 472.13 485.31 30.44 o -9 1 1 11.74 1.32 11.70 o -8 1 1 0.45 3.18 13.76 o -7 1 1 108.11 95.86 9.25 o -6 1 1 2508.54 2695.66 36.42 o -5 1 1 89.93 83.39 7.41 o -4 1 1 813.43 831.30 12.14 o -3 1 1 50.82 30.24 4.23 o -2 1 1 0.05 4.23 2.12 o -1 1 1 136.28 133.41 2.99 o 0 1 1 235.94 208.58 3.18 o 1 1 1 113.48 109.30 3.18 o 2 1 1 47.56 36.43 1.89 o 3 1 1 800.04 807.65 11.98 o 4 1 1 187.02 179.13 6.61 o 5 1 1 158.72 175.18 9.53 o 6 1 1 39.90 37.83 13.76 o 7 1 1 0.16 8.47 7.48 o 8 1 1 221.54 180.50 12.66 o 9 1 1 2776.78 3034.25 78.33 o 10 1 1 36.07 21.59 14.09 o 11 1 1 234.65 181.03 20.17 o 12 1 1 22.91 -28.87 40.22 o 13 1 1 78.67 48.20 47.27 o 14 1 1 0.00 22.02 40.18 o 15 1 1 302.63 217.73 56.96 o -15 2 1 137.96 108.29 56.34 o -14 2 1 16.23 -10.36 56.10 o -13 2 1 170.23 119.96 29.41 o -12 2 1 28.83 17.60 27.39 o -11 2 1 115.57 68.53 21.17 o -10 2 1 441.81 411.63 40.22 o -9 2 1 1041.28 1087.89 30.44 o -8 2 1 118.69 109.33 10.57 o -7 2 1 950.23 965.73 23.29 o -6 2 1 1775.15 1942.90 25.84 o -5 2 1 55.99 43.54 5.45 o -4 2 1 3.95 4.66 3.52 o -3 2 1 1072.46 983.70 25.40 o -2 2 1 48.35 39.51 3.52 o -1 2 1 107.79 98.73 5.29 o 0 2 1 819.90 770.62 8.98 o 1 2 1 62.78 56.12 1.50 o 2 2 1 1025.49 1001.52 12.70 o 3 2 1 121.99 105.89 2.99 o 4 2 1 56.18 66.41 5.08 o 5 2 1 340.46 383.18 10.16 o 6 2 1 6.81 6.35 5.99 o 7 2 1 563.88 567.37 16.47 o 8 2 1 469.09 469.81 17.17 o 9 2 1 7.00 5.29 21.17 o 10 2 1 842.02 790.91 48.69 o 11 2 1 86.71 88.01 26.46 o 12 2 1 6.83 -8.37 25.38 o 13 2 1 58.81 32.72 39.54 o 14 2 1 20.65 42.28 52.33 o -15 3 1 119.98 28.71 56.00 o -14 3 1 34.95 -30.24 40.65 o -13 3 1 496.45 479.77 46.27 o -12 3 1 150.85 96.66 30.10 o -11 3 1 288.99 178.76 69.86 o -10 3 1 213.15 178.27 18.31 o -9 3 1 202.19 183.92 22.23 o -8 3 1 159.32 124.19 19.05 o -7 3 1 546.89 570.92 15.67 o -6 3 1 158.02 167.18 25.40 o -5 3 1 303.51 309.77 12.70 o -4 3 1 1078.61 1019.56 14.75 o -3 3 1 116.66 84.56 5.29 o -2 3 1 396.66 396.80 19.05 o -1 3 1 379.82 387.59 6.61 o 0 3 1 641.92 619.81 8.47 o 1 3 1 521.78 475.89 8.47 o 2 3 1 3428.91 3372.31 53.98 o 3 3 1 2.12 4.23 4.23 o 4 3 1 827.94 826.35 30.70 o 5 3 1 933.61 916.76 19.05 o 6 3 1 67.30 69.93 7.48 o 7 3 1 10.09 15.59 8.47 o 8 3 1 269.98 237.51 14.16 o 9 3 1 92.60 64.34 13.23 o 10 3 1 629.61 574.86 32.19 o 11 3 1 650.62 590.69 45.52 o 12 3 1 77.54 17.33 51.87 o 13 3 1 117.19 127.83 46.99 o 14 3 1 21.12 -26.31 46.27 o -14 4 1 70.82 41.21 46.94 o -13 4 1 355.00 303.62 47.92 o -12 4 1 183.57 125.30 32.05 o -11 4 1 1730.33 1744.73 57.82 o -10 4 1 530.32 488.95 23.40 o -9 4 1 312.94 326.66 20.11 o -8 4 1 226.43 211.83 17.99 o -7 4 1 114.02 104.09 8.98 o -6 4 1 5.80 5.03 5.45 o -5 4 1 1830.04 1811.54 23.86 o -4 4 1 43.73 28.03 5.08 o -3 4 1 1890.19 1771.58 30.70 o -2 4 1 1902.90 1872.36 23.17 o -1 4 1 30.23 24.06 4.23 o 0 4 1 7.38 7.41 2.99 o 1 4 1 879.27 864.33 11.15 o 2 4 1 3953.69 4006.44 42.19 o 3 4 1 1063.15 1041.62 15.24 o 4 4 1 3347.38 3451.33 38.15 o 5 4 1 287.60 264.46 16.94 o 6 4 1 1952.93 2050.78 113.26 o 7 4 1 1054.65 1131.41 24.67 o 8 4 1 40.54 36.21 13.70 o 9 4 1 408.78 408.80 39.17 o 10 4 1 105.71 89.61 37.05 o 11 4 1 166.06 154.86 26.11 o 12 4 1 379.67 382.27 43.85 o 13 4 1 1.34 -12.20 33.45 o 14 4 1 2.03 -53.20 53.20 o -14 5 1 444.19 401.40 65.63 o -13 5 1 21.21 6.35 31.71 o -12 5 1 19.85 -28.20 33.87 o -11 5 1 0.08 21.88 51.87 o -10 5 1 678.02 713.67 46.57 o -9 5 1 391.11 383.49 39.17 o -8 5 1 2183.59 2373.71 116.44 o -7 5 1 131.98 130.22 10.57 o -6 5 1 51.06 41.30 8.13 o -5 5 1 0.81 -5.03 5.45 o -4 5 1 2861.52 3031.36 45.52 o -3 5 1 89.13 78.58 20.11 o -2 5 1 2879.38 2938.34 33.46 o -1 5 1 296.39 263.81 6.61 o 0 5 1 491.38 424.76 11.64 o 1 5 1 268.57 230.93 6.35 o 2 5 1 5124.32 5205.10 85.74 o 3 5 1 1389.57 1460.50 19.19 o 4 5 1 4981.47 5571.49 62.02 o 5 5 1 1.80 1.41 5.68 o 6 5 1 151.85 149.48 9.47 o 7 5 1 125.09 100.45 12.66 o 8 5 1 997.83 1093.34 86.80 o 9 5 1 992.38 970.65 66.69 o 10 5 1 94.09 45.18 20.15 o 11 5 1 5.55 15.20 19.41 o 12 5 1 23.52 24.91 32.99 o 13 5 1 460.34 390.18 83.62 o 14 5 1 20.27 -2.97 116.44 o -14 6 1 71.15 57.99 71.67 o -13 6 1 117.43 111.14 41.20 o -12 6 1 906.21 922.74 82.56 o -11 6 1 652.96 682.59 58.22 o -10 6 1 148.44 108.26 46.57 o -9 6 1 1.70 7.20 10.57 o -8 6 1 21.90 17.54 10.16 o -7 6 1 118.06 108.73 10.89 o -6 6 1 284.66 265.38 14.82 o -5 6 1 7523.51 8064.40 128.08 o -4 6 1 425.91 443.40 12.66 o -3 6 1 191.76 132.47 12.70 o -2 6 1 3182.83 3361.28 38.58 o -1 6 1 730.68 685.81 12.66 o 0 6 1 309.24 360.10 8.98 o 1 6 1 1745.19 1739.56 37.05 o 2 6 1 2577.97 2699.30 47.63 o 3 6 1 779.54 794.74 28.58 o 4 6 1 2542.55 2617.62 35.99 o 5 6 1 1104.03 1129.84 23.40 o 6 6 1 281.29 269.68 13.05 o 7 6 1 50.89 45.19 7.96 o 8 6 1 86.44 62.49 14.82 o 9 6 1 1695.09 1772.04 88.92 o 10 6 1 2168.09 2400.00 69.69 o 11 6 1 223.13 174.13 65.63 o 12 6 1 92.76 73.54 33.56 o 13 6 1 18.16 37.90 46.33 o 14 6 1 110.33 53.63 64.38 o -13 7 1 69.82 -4.23 49.40 o -12 7 1 14.85 3.26 46.57 o -11 7 1 5.02 5.93 29.64 o -10 7 1 70.21 55.62 24.20 o -9 7 1 330.29 347.15 40.22 o -8 7 1 3045.98 3337.49 65.60 o -7 7 1 2509.35 2699.96 43.07 o -6 7 1 70.58 41.36 8.61 o -5 7 1 813.07 796.87 31.76 o -4 7 1 23.15 21.17 11.64 o -3 7 1 181.01 188.99 10.57 o -2 7 1 6496.41 6744.99 155.60 o -1 7 1 912.28 916.67 16.26 o 0 7 1 1070.97 963.69 15.66 o 1 7 1 784.09 715.39 13.23 o 2 7 1 860.48 894.14 18.31 o 3 7 1 305.83 307.82 13.23 o 4 7 1 1858.17 1959.83 55.04 o 5 7 1 553.94 568.00 28.58 o 6 7 1 82.25 68.80 10.59 o 7 7 1 1283.88 1326.88 33.87 o 8 7 1 172.55 149.11 26.46 o 9 7 1 13.81 22.03 18.25 o 10 7 1 104.10 94.28 33.47 o 11 7 1 230.37 123.45 37.11 o 12 7 1 53.18 104.08 44.76 o 13 7 1 230.69 207.00 50.12 o -13 8 1 2.16 -18.25 43.10 o -12 8 1 289.50 364.41 82.56 o -11 8 1 552.73 554.46 69.86 o -10 8 1 167.77 71.07 31.33 o -9 8 1 676.36 590.51 51.87 o -8 8 1 907.23 892.71 80.45 o -7 8 1 21.26 4.23 10.89 o -6 8 1 183.92 163.74 21.17 o -5 8 1 816.90 849.06 34.93 o -4 8 1 156.12 136.56 12.80 o -3 8 1 224.75 213.70 11.15 o -2 8 1 161.14 128.07 11.64 o -1 8 1 1297.41 1274.26 22.31 o 0 8 1 2136.03 2291.85 32.16 o 1 8 1 289.06 270.12 27.52 o 2 8 1 2434.96 2540.70 41.20 o 3 8 1 142.60 131.33 19.05 o 4 8 1 673.42 643.99 27.52 o 5 8 1 583.09 605.97 35.99 o 6 8 1 1422.79 1372.63 38.11 o 7 8 1 40.65 17.83 12.80 o 8 8 1 2267.17 2371.17 70.31 o 9 8 1 403.06 424.16 29.83 o 10 8 1 1871.35 2252.77 103.36 o 11 8 1 111.81 46.34 39.68 o 12 8 1 163.19 166.03 47.72 o 13 8 1 23.74 4.03 46.99 o -12 9 1 5.05 25.09 44.83 o -11 9 1 38.06 23.16 36.11 o -10 9 1 281.96 258.27 32.83 o -9 9 1 50.03 65.15 23.17 o -8 9 1 1044.38 1070.81 53.98 o -7 9 1 33.20 28.08 11.53 o -6 9 1 454.10 392.70 18.73 o -5 9 1 390.90 338.34 15.15 o -4 9 1 7.88 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