#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105005.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_2105005_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 101.440 _cell_angle_gamma 90.000 _cell_length_a 12.0410 _cell_length_b 12.6730 _cell_length_c 16.0220 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file hw5018160K_IVsup13.hkl _cod_data_source_block 160K_IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06184 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.57 _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 0 720.93 709.15 11.36 o 2 0 0 18921.91 18033.30 297.75 o 3 0 0 12.81 9.09 2.27 o 4 0 0 5847.69 6073.23 86.37 o 5 0 0 1030.71 1145.55 25.00 o 6 0 0 53892.08 57077.42 825.07 o 7 0 0 12.89 9.09 11.36 o 8 0 0 7210.06 7636.99 147.74 o 9 0 0 1302.74 1350.11 52.28 o 10 0 0 2744.07 2995.70 97.74 o 11 0 0 11.33 -2.27 20.46 o 12 0 0 368.67 350.03 40.91 o 13 0 0 99.59 31.82 29.55 o 14 0 0 378.03 381.85 56.82 o 15 0 0 628.24 881.89 136.37 o 1 1 0 27367.65 24457.07 339.43 o 2 1 0 30.08 25.49 2.03 o 3 1 0 4613.45 4455.69 49.75 o 4 1 0 341.41 352.32 8.04 o 5 1 0 5632.38 5452.49 61.01 o 6 1 0 2639.95 2537.65 52.28 o 7 1 0 4403.79 4252.63 53.68 o 8 1 0 4557.91 4950.46 69.90 o 9 1 0 3440.71 3391.48 114.78 o 10 1 0 148.55 72.21 16.07 o 11 1 0 947.71 1012.49 37.50 o 12 1 0 512.46 553.40 32.92 o 13 1 0 33.99 37.93 23.26 o 14 1 0 2.75 -9.52 25.12 o 15 1 0 155.86 152.09 55.01 o 0 2 0 55333.56 50388.23 1472.85 o 1 2 0 44.37 45.57 2.27 o 2 2 0 446.87 411.41 6.43 o 3 2 0 301.11 296.97 10.23 o 4 2 0 7287.30 7518.99 87.51 o 5 2 0 1004.45 981.34 16.82 o 6 2 0 7429.51 7646.20 95.46 o 7 2 0 1.83 2.27 8.04 o 8 2 0 2223.06 2428.23 40.08 o 9 2 0 1073.95 1124.42 30.41 o 10 2 0 1893.50 1967.08 50.76 o 11 2 0 619.09 605.09 50.00 o 12 2 0 523.24 433.44 29.41 o 13 2 0 216.66 239.81 47.73 o 14 2 0 316.78 270.26 39.35 o 15 2 0 284.68 264.16 72.73 o 1 3 0 328.31 337.56 6.43 o 2 3 0 115.38 111.56 4.82 o 3 3 0 50930.02 48452.45 519.61 o 4 3 0 11702.84 12406.72 128.45 o 5 3 0 16441.47 16467.53 164.68 o 6 3 0 1122.89 1072.56 30.68 o 7 3 0 2713.56 2800.39 43.30 o 8 3 0 2598.92 2744.02 69.32 o 9 3 0 1786.05 1790.51 71.60 o 10 3 0 1659.57 1573.02 47.23 o 11 3 0 2426.82 2548.61 67.16 o 12 3 0 207.01 165.07 30.57 o 13 3 0 738.27 730.20 44.23 o 14 3 0 156.31 88.74 38.17 o 15 3 0 143.99 158.47 50.03 o 0 4 0 2426.03 2302.90 60.23 o 1 4 0 9.33 4.09 3.78 o 2 4 0 44259.32 43894.91 468.25 o 3 4 0 1038.73 1087.59 16.07 o 4 4 0 27450.85 28573.14 288.63 o 5 4 0 9244.78 10177.77 103.43 o 6 4 0 3071.75 3045.03 41.79 o 7 4 0 48.97 42.57 7.96 o 8 4 0 1924.91 2218.30 104.55 o 9 4 0 29.47 26.30 9.93 o 10 4 0 658.47 750.03 59.10 o 11 4 0 2155.27 2205.34 81.82 o 12 4 0 1429.26 1511.96 56.82 o 13 4 0 341.56 322.79 33.29 o 14 4 0 502.45 496.70 79.55 o 1 5 0 1629.71 1587.44 38.64 o 2 5 0 39.46 38.15 5.68 o 3 5 0 3940.46 3751.82 42.39 o 4 5 0 6149.32 6617.44 68.18 o 5 5 0 6057.31 6153.06 67.44 o 6 5 0 55.21 34.09 7.10 o 7 5 0 1911.80 2027.66 52.28 o 8 5 0 505.47 494.03 20.04 o 9 5 0 252.20 226.09 28.41 o 10 5 0 1979.23 1991.54 68.19 o 11 5 0 1052.90 1029.42 47.47 o 12 5 0 22.25 2.42 23.06 o 13 5 0 522.88 442.80 61.37 o 14 5 0 505.40 558.57 59.21 o 0 6 0 6428.92 6583.98 95.62 o 1 6 0 880.80 938.08 21.59 o 2 6 0 28319.74 29481.17 434.13 o 3 6 0 1158.70 1250.33 19.09 o 4 6 0 9202.80 9651.17 110.58 o 5 6 0 721.14 739.88 17.68 o 6 6 0 4767.04 5035.95 72.27 o 7 6 0 91.45 67.25 9.64 o 8 6 0 1210.50 1284.14 34.92 o 9 6 0 172.03 139.61 38.64 o 10 6 0 657.44 686.90 42.48 o 11 6 0 1220.10 1268.03 73.87 o 12 6 0 682.07 597.74 44.12 o 13 6 0 285.75 291.12 49.13 o 14 6 0 92.35 59.02 45.87 o 1 7 0 12583.63 13345.20 273.89 o 2 7 0 16.80 8.81 5.85 o 3 7 0 3985.67 3965.84 50.75 o 4 7 0 245.84 218.86 10.91 o 5 7 0 7625.62 8154.18 117.92 o 6 7 0 37.11 35.04 9.25 o 7 7 0 4197.72 4499.08 77.34 o 8 7 0 259.86 214.54 18.50 o 9 7 0 648.96 614.33 50.00 o 10 7 0 900.88 922.81 47.66 o 11 7 0 1192.40 1325.61 100.01 o 12 7 0 4.86 -31.31 31.31 o 13 7 0 67.83 76.61 40.77 o 0 8 0 6498.79 6662.25 148.88 o 1 8 0 93.66 72.32 10.35 o 2 8 0 1894.21 1806.81 61.37 o 3 8 0 886.56 942.25 20.16 o 4 8 0 89.86 99.02 9.93 o 5 8 0 491.00 508.65 17.21 o 6 8 0 1244.36 1297.52 32.68 o 7 8 0 1606.29 1649.06 50.00 o 8 8 0 521.28 461.93 28.17 o 9 8 0 933.89 864.44 46.42 o 10 8 0 957.63 905.20 82.96 o 11 8 0 194.78 210.20 33.64 o 12 8 0 3.77 32.70 39.16 o 13 8 0 220.38 228.50 126.15 o 1 9 0 4765.76 5060.95 118.19 o 2 9 0 856.16 919.96 25.00 o 3 9 0 24.90 18.18 8.13 o 4 9 0 684.52 689.27 21.64 o 5 9 0 353.14 372.18 35.23 o 6 9 0 798.72 749.76 33.64 o 7 9 0 1474.51 1456.54 45.78 o 8 9 0 1497.97 1399.20 51.62 o 9 9 0 1209.91 1158.09 61.37 o 10 9 0 548.83 561.34 53.49 o 11 9 0 185.15 139.89 39.78 o 12 9 0 2.54 -5.25 41.42 o 0 10 0 9038.99 9076.53 202.51 o 1 10 0 106.15 92.47 12.53 o 2 10 0 449.78 486.74 22.73 o 3 10 0 48.77 41.39 8.44 o 4 10 0 133.44 149.70 28.41 o 5 10 0 21.84 17.32 16.82 o 6 10 0 1893.13 1964.30 98.87 o 7 10 0 656.66 597.99 36.82 o 8 10 0 474.92 439.69 43.64 o 9 10 0 367.28 304.36 57.96 o 10 10 0 596.77 489.84 69.90 o 11 10 0 14.27 41.32 61.37 o 12 10 0 43.65 -28.41 48.87 o 1 11 0 1909.40 2023.17 71.60 o 2 11 0 211.91 187.28 18.50 o 3 11 0 139.78 119.52 25.00 o 4 11 0 46.02 9.42 16.82 o 5 11 0 1344.51 1336.10 47.39 o 6 11 0 153.95 146.82 26.76 o 7 11 0 272.25 171.46 42.60 o 8 11 0 35.21 45.61 35.92 o 9 11 0 142.29 81.82 38.57 o 10 11 0 154.12 106.16 50.75 o 11 11 0 63.55 2.66 47.39 o 0 12 0 489.46 393.94 43.13 o 1 12 0 116.71 74.68 21.82 o 2 12 0 503.19 474.44 103.42 o 3 12 0 48.57 31.31 24.87 o 4 12 0 2042.54 1880.52 78.42 o 5 12 0 373.70 304.51 39.78 o 6 12 0 353.48 355.33 121.60 o 7 12 0 68.95 99.61 50.61 o 8 12 0 19.89 64.72 45.61 o 9 12 0 102.36 142.30 48.06 o 10 12 0 51.50 78.64 192.06 o 1 13 0 1185.60 1359.33 145.47 o 2 13 0 184.73 180.66 57.96 o 3 13 0 2081.63 2136.67 219.34 o 4 13 0 279.12 270.88 64.78 o 5 13 0 1608.59 1572.55 95.82 o 6 13 0 20.99 -14.77 122.74 o 7 13 0 115.47 87.16 44.00 o 8 13 0 0.52 5.78 45.28 o 9 13 0 106.28 8.06 61.37 o 0 14 0 104.97 100.95 81.82 o 1 14 0 38.66 43.19 51.14 o 2 14 0 205.36 173.37 33.03 o 3 14 0 190.20 112.95 38.55 o 4 14 0 545.78 415.89 86.37 o 5 14 0 52.74 44.70 49.70 o 6 14 0 33.81 1.52 56.92 o 7 14 0 6.79 68.49 52.28 o 8 14 0 99.34 7.01 55.63 o 1 15 0 3.56 25.76 39.18 o 2 15 0 20.86 25.95 45.77 o 3 15 0 17.65 41.58 47.73 o 4 15 0 116.88 83.51 60.78 o 5 15 0 7.97 -45.46 64.18 o 6 15 0 37.77 77.42 64.23 o 0 16 0 351.98 281.67 170.47 o 1 16 0 32.55 4.41 52.07 o 2 16 0 96.81 49.11 59.88 o 3 16 0 4.82 -2.23 64.11 o -15 1 1 14.41 64.67 47.91 o -14 1 1 0.04 29.55 30.57 o -13 1 1 140.18 129.93 28.80 o -12 1 1 3.10 0.00 19.29 o -11 1 1 10.25 18.83 16.36 o -10 1 1 308.57 280.81 18.43 o -9 1 1 2.09 -3.85 10.35 o -8 1 1 3.43 -8.22 10.35 o -7 1 1 138.49 133.55 19.32 o -6 1 1 2232.15 2473.15 50.00 o -5 1 1 61.73 57.99 5.85 o -4 1 1 850.56 848.34 13.42 o -3 1 1 49.66 31.96 3.78 o -2 1 1 1.40 1.52 2.27 o -1 1 1 165.48 159.40 6.82 o 0 1 1 253.17 233.02 3.41 o 1 1 1 90.78 91.14 5.68 o 2 1 1 45.25 36.84 2.03 o 3 1 1 804.03 847.45 11.97 o 4 1 1 150.12 146.12 6.82 o 5 1 1 110.14 103.73 6.43 o 6 1 1 20.45 12.50 6.43 o 7 1 1 0.08 5.68 8.04 o 8 1 1 241.98 212.21 15.20 o 9 1 1 2109.31 2319.42 46.53 o 10 1 1 12.95 21.84 18.02 o 11 1 1 167.67 125.59 22.33 o 12 1 1 29.71 12.25 18.02 o 13 1 1 51.27 45.85 23.26 o 14 1 1 0.94 -40.40 40.40 o 15 1 1 166.95 106.83 97.74 o -15 2 1 73.42 62.13 48.35 o -14 2 1 3.67 9.09 29.70 o -13 2 1 160.75 141.92 29.85 o -12 2 1 19.69 -1.34 26.14 o -11 2 1 76.54 55.96 16.82 o -10 2 1 371.56 355.14 21.65 o -9 2 1 731.09 752.84 21.65 o -8 2 1 127.33 100.71 11.97 o -7 2 1 844.28 855.73 25.00 o -6 2 1 1500.81 1663.45 25.56 o -5 2 1 36.74 24.35 4.82 o -4 2 1 1.19 -0.91 3.78 o -3 2 1 1009.17 925.08 12.86 o -2 2 1 52.82 41.69 4.55 o -1 2 1 109.14 104.60 3.21 o 0 2 1 760.12 729.67 9.64 o 1 2 1 49.77 50.00 2.03 o 2 2 1 911.72 895.84 12.56 o 3 2 1 135.78 114.93 5.68 o 4 2 1 40.43 48.52 7.96 o 5 2 1 299.85 348.64 9.25 o 6 2 1 0.39 1.95 5.45 o 7 2 1 414.89 404.90 13.59 o 8 2 1 330.59 343.69 45.46 o 9 2 1 2.26 -13.03 13.03 o 10 2 1 728.03 743.49 32.22 o 11 2 1 27.67 11.01 39.78 o 12 2 1 5.58 -1.72 21.33 o 13 2 1 43.53 19.78 28.17 o 14 2 1 12.70 -33.84 42.60 o 15 2 1 7.33 -7.33 66.08 o -15 3 1 79.23 21.79 50.75 o -14 3 1 27.47 8.54 29.44 o -13 3 1 347.63 210.55 30.57 o -12 3 1 94.69 27.27 24.11 o -11 3 1 243.01 237.34 27.27 o -10 3 1 123.49 75.11 27.27 o -9 3 1 105.83 81.59 12.56 o -8 3 1 99.12 70.75 12.86 o -7 3 1 500.13 511.37 52.28 o -6 3 1 129.14 155.09 9.64 o -5 3 1 301.47 307.21 10.35 o -4 3 1 1108.74 1046.80 15.20 o -3 3 1 160.75 130.78 4.82 o -2 3 1 356.67 360.22 17.05 o -1 3 1 440.41 468.15 19.32 o 0 3 1 634.38 620.61 13.64 o 1 3 1 435.16 394.51 8.04 o 2 3 1 3341.19 3329.82 39.84 o 3 3 1 1.35 2.27 3.21 o 4 3 1 843.22 827.35 14.46 o 5 3 1 768.35 751.73 15.91 o 6 3 1 42.76 46.08 5.85 o 7 3 1 7.78 13.18 7.56 o 8 3 1 270.15 253.49 11.69 o 9 3 1 76.11 39.74 23.87 o 10 3 1 421.62 381.02 39.78 o 11 3 1 470.72 341.86 44.32 o 12 3 1 58.79 15.02 22.33 o 13 3 1 103.79 128.11 57.96 o 14 3 1 17.95 25.33 54.55 o -14 4 1 58.76 76.14 40.18 o -13 4 1 334.40 243.40 34.09 o -12 4 1 176.47 104.55 27.27 o -11 4 1 1518.52 1584.60 63.64 o -10 4 1 426.97 365.78 23.26 o -9 4 1 318.02 279.43 16.82 o -8 4 1 115.24 101.25 11.97 o -7 4 1 137.30 140.70 12.56 o -6 4 1 12.05 13.38 7.10 o -5 4 1 2063.23 2086.83 27.32 o -4 4 1 71.73 56.34 12.50 o -3 4 1 1942.78 1845.44 21.65 o -2 4 1 1729.45 1706.32 19.66 o -1 4 1 12.20 9.09 3.21 o 0 4 1 11.48 10.00 3.78 o 1 4 1 829.32 777.81 18.18 o 2 4 1 3711.49 3687.71 45.78 o 3 4 1 1010.23 984.79 19.32 o 4 4 1 3098.31 3285.94 39.32 o 5 4 1 370.10 339.01 13.64 o 6 4 1 1885.26 1954.00 39.78 o 7 4 1 846.07 887.58 27.27 o 8 4 1 66.39 33.81 15.91 o 9 4 1 376.44 336.78 22.50 o 10 4 1 135.96 117.55 22.73 o 11 4 1 99.95 75.59 23.95 o 12 4 1 241.82 198.49 31.66 o 13 4 1 2.34 -19.57 28.80 o 14 4 1 11.14 -28.67 42.05 o -14 5 1 294.27 237.00 53.39 o -13 5 1 7.06 6.04 32.22 o -12 5 1 25.30 9.09 39.78 o -11 5 1 3.68 -8.77 21.82 o -10 5 1 426.18 387.24 30.97 o -9 5 1 313.37 294.14 17.21 o -8 5 1 1755.88 1854.28 63.64 o -7 5 1 93.61 84.64 9.93 o -6 5 1 86.88 57.39 17.05 o -5 5 1 12.39 6.17 5.45 o -4 5 1 2566.61 2753.96 31.31 o -3 5 1 168.00 161.06 7.10 o -2 5 1 2680.23 2752.62 34.09 o -1 5 1 237.32 210.55 7.96 o 0 5 1 476.01 405.61 17.05 o 1 5 1 220.19 194.59 7.10 o 2 5 1 4979.85 5058.54 98.87 o 3 5 1 1012.90 1102.48 19.32 o 4 5 1 4715.94 5276.08 60.49 o 5 5 1 12.48 10.72 5.45 o 6 5 1 163.66 148.34 19.32 o 7 5 1 91.77 48.48 14.20 o 8 5 1 826.16 802.59 30.03 o 9 5 1 891.46 863.41 34.92 o 10 5 1 23.36 6.90 19.59 o 11 5 1 1.69 -1.28 25.12 o 12 5 1 35.98 48.15 32.34 o 13 5 1 373.40 303.34 44.66 o 14 5 1 13.01 -27.66 41.49 o -14 6 1 52.47 7.42 38.76 o -13 6 1 97.15 46.89 36.55 o -12 6 1 613.05 686.02 43.13 o -11 6 1 606.30 658.20 125.01 o -10 6 1 104.36 93.90 29.55 o -9 6 1 14.07 14.95 14.71 o -8 6 1 59.38 15.24 17.05 o -7 6 1 102.58 77.43 17.05 o -6 6 1 246.46 236.10 11.97 o -5 6 1 6505.79 7201.59 89.10 o -4 6 1 410.52 463.54 26.14 o -3 6 1 241.04 193.05 7.56 o -2 6 1 3068.62 3176.68 35.92 o -1 6 1 787.70 729.29 12.50 o 0 6 1 240.52 261.39 8.73 o 1 6 1 1699.01 1692.70 21.30 o 2 6 1 2309.22 2325.01 32.96 o 3 6 1 624.36 653.35 37.50 o 4 6 1 2190.04 2283.73 40.91 o 5 6 1 1118.98 1166.06 23.95 o 6 6 1 196.11 173.41 10.91 o 7 6 1 23.37 17.74 12.50 o 8 6 1 109.61 63.74 21.59 o 9 6 1 1097.90 1143.77 40.77 o 10 6 1 1714.54 1887.20 106.83 o 11 6 1 121.13 99.10 26.48 o 12 6 1 67.32 46.77 39.78 o 13 6 1 6.14 16.67 45.28 o 14 6 1 26.70 31.59 47.73 o -13 7 1 68.09 10.27 46.53 o -12 7 1 14.01 -27.63 30.41 o -11 7 1 0.31 86.96 35.11 o -10 7 1 37.46 63.34 57.96 o -9 7 1 296.40 295.05 47.73 o -8 7 1 2508.71 2750.46 79.55 o -7 7 1 1959.58 2119.80 45.78 o -6 7 1 110.77 94.66 10.91 o -5 7 1 813.82 841.53 20.16 o -4 7 1 26.46 27.27 7.56 o -3 7 1 250.69 239.05 17.05 o -2 7 1 5857.66 6199.46 142.06 o -1 7 1 935.77 964.09 27.27 o 0 7 1 1087.81 943.71 16.82 o 1 7 1 864.93 819.23 15.83 o 2 7 1 902.04 947.92 26.14 o 3 7 1 180.20 192.98 11.97 o 4 7 1 1658.05 1755.44 36.37 o 5 7 1 600.57 591.00 21.59 o 6 7 1 35.41 25.57 9.25 o 7 7 1 1114.33 1158.44 31.31 o 8 7 1 81.23 81.86 27.27 o 9 7 1 12.14 -11.18 20.04 o 10 7 1 18.35 38.88 22.33 o 11 7 1 251.39 183.35 31.07 o 12 7 1 58.54 49.35 43.64 o 13 7 1 196.43 178.48 46.90 o -13 8 1 4.33 -46.42 46.42 o -12 8 1 216.21 267.96 46.24 o -11 8 1 533.46 496.47 44.92 o -10 8 1 146.27 102.84 34.94 o -9 8 1 718.60 668.13 48.58 o -8 8 1 861.51 836.86 31.07 o -7 8 1 4.87 -5.94 18.18 o -6 8 1 201.10 187.65 13.74 o -5 8 1 759.35 776.83 30.68 o -4 8 1 99.98 89.11 9.64 o -3 8 1 271.81 294.35 11.69 o -2 8 1 186.90 164.95 9.64 o -1 8 1 1317.52 1319.45 27.49 o 0 8 1 1975.59 2137.00 32.34 o 1 8 1 322.78 292.64 17.05 o 2 8 1 2224.49 2406.12 45.46 o 3 8 1 107.47 100.01 11.25 o 4 8 1 548.35 540.29 29.55 o 5 8 1 500.81 536.79 22.69 o 6 8 1 1167.24 1109.35 33.75 o 7 8 1 14.07 23.13 17.05 o 8 8 1 2169.47 2324.34 64.68 o 9 8 1 314.07 344.77 54.55 o 10 8 1 1501.03 1597.26 58.65 o 11 8 1 71.10 68.54 42.05 o 12 8 1 91.26 57.50 51.14 o 13 8 1 17.80 -13.84 53.41 o -12 9 1 7.71 -45.46 45.46 o -11 9 1 18.85 -34.04 34.04 o -10 9 1 222.35 197.72 37.13 o -9 9 1 45.43 40.73 28.17 o -8 9 1 801.25 936.13 61.37 o -7 9 1 35.57 55.56 14.20 o -6 9 1 419.13 339.53 19.32 o -5 9 1 365.49 321.52 15.49 o -4 9 1 5.12 11.74 9.25 o -3 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