#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105185.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_2105185_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 389 _journal_page_last 400 _journal_volume 68 _journal_year 2012 _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 105.430 _cell_angle_gamma 90.000 _cell_length_a 12.1720 _cell_length_b 12.2360 _cell_length_c 16.1600 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file hw5021200K_III_1sup15.hkl _cod_data_source_block 200K_III_1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06094 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.92 _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 6023.27 5721.74 93.53 o 2 0 0 24947.18 25078.87 422.93 o 3 0 0 746.03 833.66 20.33 o 4 0 0 1329.78 1158.99 24.40 o 5 0 0 41445.91 44570.20 715.73 o 6 0 0 1478.06 1655.12 36.60 o 7 0 0 8582.69 9686.70 166.73 o 8 0 0 6505.90 6925.46 142.33 o 9 0 0 415.15 463.60 28.47 o 10 0 0 406.67 349.73 32.53 o 11 0 0 913.91 866.19 48.80 o 12 0 0 1480.22 1638.85 89.47 o 13 0 0 953.90 1130.52 122.00 o 14 0 0 19.08 -20.33 77.27 o 15 0 0 160.38 207.40 93.53 o 1 1 0 45806.59 44697.04 797.96 o 2 1 0 1092.59 1163.07 14.38 o 3 1 0 9499.17 8797.35 115.16 o 4 1 0 16645.02 17274.72 201.04 o 5 1 0 1496.26 1419.25 21.42 o 6 1 0 12390.26 13045.73 155.28 o 7 1 0 2361.55 2364.74 37.38 o 8 1 0 138.16 102.71 12.70 o 9 1 0 699.18 723.75 26.31 o 10 1 0 228.48 251.34 32.53 o 11 1 0 2646.58 2986.56 81.88 o 12 1 0 1036.50 1094.47 72.37 o 13 1 0 194.92 152.61 54.41 o 14 1 0 164.72 144.22 77.27 o 15 1 0 4.87 -29.63 58.56 o 0 2 0 12236.93 11575.75 208.07 o 1 2 0 1040.51 1067.52 17.25 o 2 2 0 2881.42 3128.25 42.85 o 3 2 0 9111.49 8544.92 108.46 o 4 2 0 732.74 798.65 12.70 o 5 2 0 18360.91 19142.56 208.10 o 6 2 0 65.93 54.67 12.20 o 7 2 0 4609.82 5086.06 93.53 o 8 2 0 3389.26 3763.88 83.37 o 9 2 0 1059.31 1058.46 44.73 o 10 2 0 2572.01 2995.96 67.53 o 11 2 0 0.75 27.36 36.60 o 12 2 0 757.34 816.60 62.51 o 13 2 0 310.00 345.40 79.30 o 14 2 0 20.86 -12.20 65.07 o 15 2 0 345.64 368.39 86.94 o 1 3 0 4846.91 5215.42 74.10 o 2 3 0 5101.70 5318.28 111.83 o 3 3 0 8908.98 9101.37 112.90 o 4 3 0 17481.21 17926.20 223.75 o 5 3 0 1260.08 1138.71 23.00 o 6 3 0 984.10 932.72 19.52 o 7 3 0 756.71 833.66 22.47 o 8 3 0 1260.88 1343.14 54.90 o 9 3 0 3358.04 3613.98 117.93 o 10 3 0 562.78 550.31 21.42 o 11 3 0 1908.37 2055.64 83.66 o 12 3 0 34.49 -7.12 42.70 o 13 3 0 2.59 -25.30 81.33 o 14 3 0 275.77 170.38 82.80 o 0 4 0 44040.83 44210.11 1565.65 o 1 4 0 2211.87 2265.07 93.53 o 2 4 0 12811.33 13129.72 363.96 o 3 4 0 8401.38 8308.73 166.73 o 4 4 0 827.86 766.52 13.53 o 5 4 0 9592.76 10340.47 176.90 o 6 4 0 814.35 746.01 21.42 o 7 4 0 3449.59 3808.53 97.60 o 8 4 0 3062.73 3248.50 67.16 o 9 4 0 88.76 89.89 16.55 o 10 4 0 2318.60 2677.19 86.94 o 11 4 0 80.79 121.89 40.94 o 12 4 0 107.34 107.48 61.00 o 13 4 0 82.62 72.87 43.99 o 14 4 0 5.55 20.91 60.41 o 1 5 0 12070.50 12170.81 577.46 o 2 5 0 10412.25 11641.96 441.23 o 3 5 0 8574.07 8787.32 256.20 o 4 5 0 6823.80 7169.15 144.37 o 5 5 0 6.68 9.76 6.10 o 6 5 0 4064.25 4105.46 71.72 o 7 5 0 18.23 22.14 12.70 o 8 5 0 35.58 22.37 14.38 o 9 5 0 1298.40 1366.12 48.80 o 10 5 0 273.12 192.94 30.79 o 11 5 0 1014.24 1108.28 69.79 o 12 5 0 10.15 9.30 37.56 o 13 5 0 24.38 -32.32 49.18 o 14 5 0 410.18 326.65 69.46 o 0 6 0 17672.80 18341.85 872.29 o 1 6 0 50.41 52.56 10.17 o 2 6 0 9392.17 9966.14 262.30 o 3 6 0 291.47 280.66 11.50 o 4 6 0 415.61 425.71 16.55 o 5 6 0 5013.80 5322.45 82.52 o 6 6 0 35.95 36.60 12.70 o 7 6 0 2362.80 2372.86 65.39 o 8 6 0 161.34 110.17 24.32 o 9 6 0 42.23 0.00 20.13 o 10 6 0 1415.09 1550.02 69.36 o 11 6 0 80.12 26.34 32.98 o 12 6 0 257.05 197.52 65.07 o 13 6 0 204.33 101.84 79.30 o 14 6 0 8.99 41.02 57.41 o 1 7 0 1770.06 1789.60 107.77 o 2 7 0 392.70 485.55 28.47 o 3 7 0 1000.11 1007.11 26.43 o 4 7 0 1150.28 1132.81 27.20 o 5 7 0 0.87 -7.55 7.55 o 6 7 0 2684.01 2904.66 41.83 o 7 7 0 366.28 356.12 28.76 o 8 7 0 47.61 13.94 26.43 o 9 7 0 317.33 190.79 54.90 o 10 7 0 69.92 36.17 30.50 o 11 7 0 722.84 802.75 58.97 o 12 7 0 142.58 201.86 58.97 o 13 7 0 5.97 37.67 85.40 o 0 8 0 2753.24 2973.35 347.70 o 1 8 0 422.03 340.53 20.33 o 2 8 0 83.32 86.77 26.43 o 3 8 0 903.00 883.55 28.25 o 4 8 0 81.76 81.33 14.86 o 5 8 0 4113.36 4499.51 142.33 o 6 8 0 556.87 630.93 73.20 o 7 8 0 140.72 95.06 46.77 o 8 8 0 301.48 315.38 89.47 o 9 8 0 12.09 -7.18 52.87 o 10 8 0 493.79 508.26 81.33 o 11 8 0 26.28 -25.24 41.62 o 12 8 0 27.46 11.40 49.19 o 13 8 0 68.30 -13.66 56.74 o 1 9 0 778.45 784.86 24.40 o 2 9 0 1329.07 1340.59 34.95 o 3 9 0 124.69 150.28 36.60 o 4 9 0 139.45 81.70 36.60 o 5 9 0 304.41 314.97 28.71 o 6 9 0 471.65 551.86 30.40 o 7 9 0 1042.59 1059.64 79.30 o 8 9 0 151.42 117.54 36.60 o 9 9 0 131.45 48.43 31.24 o 10 9 0 24.33 25.62 67.10 o 11 9 0 82.46 201.27 55.53 o 12 9 0 74.78 117.93 61.00 o 0 10 0 6538.24 6909.19 166.73 o 1 10 0 84.06 105.73 12.20 o 2 10 0 66.17 45.76 22.37 o 3 10 0 608.03 703.37 50.83 o 4 10 0 0.42 -22.43 22.43 o 5 10 0 206.39 140.76 26.08 o 6 10 0 41.67 37.66 56.93 o 7 10 0 21.69 -15.25 31.38 o 8 10 0 166.59 132.50 44.73 o 9 10 0 0.05 4.07 43.65 o 10 10 0 44.37 122.00 65.07 o 11 10 0 29.19 65.07 61.00 o 1 11 0 454.89 459.53 24.40 o 2 11 0 49.70 46.45 28.47 o 3 11 0 14.71 54.99 23.01 o 4 11 0 79.12 17.98 24.59 o 5 11 0 33.40 11.09 25.80 o 6 11 0 240.62 162.67 37.02 o 7 11 0 135.14 96.00 37.56 o 8 11 0 0.51 31.03 36.86 o 9 11 0 11.19 -44.73 56.93 o 10 11 0 0.60 52.87 77.27 o 0 12 0 4.91 24.40 52.87 o 1 12 0 28.74 16.27 40.67 o 2 12 0 1.05 35.00 33.08 o 3 12 0 438.36 353.69 51.52 o 4 12 0 34.26 43.38 36.86 o 5 12 0 506.38 449.47 64.47 o 6 12 0 0.12 21.83 52.62 o 7 12 0 1.10 32.53 69.13 o 8 12 0 0.72 -32.53 81.33 o 9 12 0 7.37 101.67 122.00 o 1 13 0 21.14 -26.43 48.80 o 2 13 0 133.22 138.50 43.26 o 3 13 0 20.91 -13.56 38.11 o 4 13 0 160.36 168.21 72.66 o 5 13 0 3.22 23.33 53.73 o 6 13 0 64.85 0.00 77.27 o 7 13 0 0.39 40.67 85.40 o 8 13 0 2.58 32.53 97.60 o 0 14 0 0.72 -8.13 134.20 o 1 14 0 6.38 -42.55 50.54 o 2 14 0 0.89 -4.78 46.64 o 3 14 0 22.93 35.83 59.57 o 4 14 0 37.25 -34.57 52.31 o 5 14 0 16.81 150.47 89.47 o 6 14 0 1.74 -109.80 109.80 o 7 14 0 2.40 69.13 101.67 o 1 15 0 13.22 -66.44 66.44 o 2 15 0 0.28 -42.74 72.27 o 3 15 0 1.12 125.11 94.64 o 4 15 0 14.87 0.00 97.60 o 5 15 0 0.83 101.67 97.60 o -15 1 1 0.03 -45.89 57.17 o -14 1 1 41.11 8.92 51.52 o -13 1 1 1.03 -11.12 47.88 o -12 1 1 45.88 18.85 36.60 o -11 1 1 112.01 100.93 18.53 o -10 1 1 15.42 12.20 10.46 o -9 1 1 1001.68 1071.57 44.73 o -8 1 1 290.91 299.50 16.27 o -7 1 1 1163.86 1197.79 25.88 o -6 1 1 1.53 1.63 8.13 o -5 1 1 788.81 821.46 15.62 o -4 1 1 45.08 40.67 3.64 o -3 1 1 12.66 21.96 6.10 o -2 1 1 5.17 6.10 2.88 o -1 1 1 15.22 8.13 2.88 o 0 1 1 25.92 28.47 2.88 o 1 1 1 5.66 6.10 2.88 o 2 1 1 104.75 108.27 4.07 o 3 1 1 171.70 165.33 10.17 o 4 1 1 722.22 718.73 26.43 o 5 1 1 138.26 138.38 8.63 o 6 1 1 1836.80 1919.58 31.63 o 7 1 1 123.80 114.45 11.50 o 8 1 1 395.31 370.46 17.25 o 9 1 1 0.17 4.07 24.40 o 10 1 1 11.05 -2.59 16.27 o 11 1 1 20.42 11.39 20.30 o 12 1 1 22.97 43.95 103.70 o 13 1 1 31.59 20.80 64.69 o 14 1 1 1.04 13.27 56.93 o -15 2 1 33.76 152.02 87.65 o -14 2 1 1.23 -46.72 97.60 o -13 2 1 44.13 63.26 38.11 o -12 2 1 18.44 -8.28 29.98 o -11 2 1 86.84 65.91 26.32 o -10 2 1 410.96 405.95 40.67 o -9 2 1 37.19 24.40 18.30 o -8 2 1 518.22 536.79 17.77 o -7 2 1 3.58 -2.71 8.13 o -6 2 1 1301.12 1181.92 24.40 o -5 2 1 68.07 74.32 12.20 o -4 2 1 204.99 203.75 3.86 o -3 2 1 227.18 209.39 20.33 o -2 2 1 4.78 12.20 2.88 o -1 2 1 580.41 506.30 8.63 o 0 2 1 241.58 238.05 6.10 o 1 2 1 909.02 858.79 12.70 o 2 2 1 296.83 283.42 6.77 o 3 2 1 178.90 159.02 8.13 o 4 2 1 357.91 366.42 9.76 o 5 2 1 31.39 18.30 6.10 o 6 2 1 218.86 168.20 12.20 o 7 2 1 647.07 684.28 52.87 o 8 2 1 7.24 -2.90 9.76 o 9 2 1 33.01 31.39 22.37 o 10 2 1 7.55 -0.74 15.62 o 11 2 1 0.90 -27.23 27.23 o 12 2 1 152.28 94.32 39.20 o 13 2 1 4.17 36.03 42.30 o 14 2 1 24.63 -61.52 61.52 o -15 3 1 16.49 -48.80 70.35 o -14 3 1 68.54 57.24 55.59 o -13 3 1 3.26 -52.87 69.13 o -12 3 1 1.24 38.14 46.48 o -11 3 1 15.43 38.45 28.25 o -10 3 1 81.17 59.98 23.15 o -9 3 1 111.23 75.65 22.37 o -8 3 1 88.63 78.72 12.20 o -7 3 1 1041.72 1033.94 22.47 o -6 3 1 231.77 230.36 26.43 o -5 3 1 840.81 853.99 20.13 o -4 3 1 1286.95 1311.87 23.00 o -3 3 1 9.63 6.78 3.64 o -2 3 1 4391.04 4394.97 101.67 o -1 3 1 205.12 246.45 10.17 o 0 3 1 1792.39 1658.97 54.90 o 1 3 1 2476.38 2336.29 69.13 o 2 3 1 42.61 27.30 6.10 o 3 3 1 919.45 825.45 15.62 o 4 3 1 676.21 689.96 22.37 o 5 3 1 2.23 -4.07 5.75 o 6 3 1 80.86 81.54 8.63 o 7 3 1 52.60 56.07 9.76 o 8 3 1 90.46 78.20 22.37 o 9 3 1 9.01 28.10 16.27 o 10 3 1 18.12 19.71 18.53 o 11 3 1 68.29 25.51 30.99 o 12 3 1 24.98 56.83 63.03 o 13 3 1 27.22 71.78 52.16 o 14 3 1 7.65 -33.35 85.40 o -14 4 1 9.52 -117.93 117.93 o -13 4 1 125.12 129.36 50.40 o -12 4 1 0.77 -17.34 69.13 o -11 4 1 44.03 17.01 28.25 o -10 4 1 12.44 30.91 21.42 o -9 4 1 130.11 133.55 14.55 o -8 4 1 11.82 -0.51 10.46 o -7 4 1 883.69 892.45 25.40 o -6 4 1 1995.19 1899.40 35.86 o -5 4 1 1480.38 1509.11 28.76 o -4 4 1 1233.52 1289.78 26.43 o -3 4 1 165.45 164.92 8.63 o -2 4 1 130.11 130.64 8.13 o -1 4 1 1600.36 1542.57 23.32 o 0 4 1 1274.99 1222.25 20.30 o 1 4 1 468.19 464.17 16.27 o 2 4 1 75.95 74.18 16.27 o 3 4 1 58.67 63.23 14.23 o 4 4 1 572.79 550.86 22.37 o 5 4 1 1138.93 1075.37 20.92 o 6 4 1 224.11 211.46 12.70 o 7 4 1 650.43 706.15 28.47 o 8 4 1 120.92 105.75 18.53 o 9 4 1 72.68 44.21 54.90 o 10 4 1 27.36 0.63 18.53 o 11 4 1 62.36 -5.32 35.06 o 12 4 1 200.73 153.57 44.73 o 13 4 1 0.01 -43.08 46.48 o 14 4 1 33.18 -29.28 209.43 o -14 5 1 194.22 202.14 168.76 o -13 5 1 10.77 -64.47 64.47 o -12 5 1 207.20 274.70 77.27 o -11 5 1 72.45 96.44 29.28 o -10 5 1 647.55 683.96 41.99 o -9 5 1 615.55 576.00 26.31 o -8 5 1 60.96 39.85 14.23 o -7 5 1 712.83 667.80 25.40 o -6 5 1 1154.95 1063.23 30.09 o -5 5 1 202.37 211.00 18.30 o -4 5 1 920.80 940.86 19.52 o -3 5 1 46.47 50.64 6.77 o -2 5 1 4103.65 4105.55 87.43 o -1 5 1 2561.73 2606.06 81.33 o 0 5 1 1023.25 1155.91 32.53 o 1 5 1 3433.95 3253.22 113.87 o 2 5 1 69.71 58.09 8.63 o 3 5 1 2470.10 2407.50 37.38 o 4 5 1 1325.16 1228.12 24.32 o 5 5 1 907.76 855.07 20.92 o 6 5 1 1811.81 1859.45 93.53 o 7 5 1 182.33 158.60 21.42 o 8 5 1 666.82 648.15 32.98 o 9 5 1 134.43 166.66 21.42 o 10 5 1 114.72 108.99 33.84 o 11 5 1 310.70 284.59 41.43 o 12 5 1 3.23 -5.81 37.76 o 13 5 1 42.01 -42.65 51.27 o 14 5 1 0.68 -66.68 71.17 o -14 6 1 21.81 65.83 75.23 o -13 6 1 275.99 201.61 69.79 o -12 6 1 122.13 75.37 52.87 o -11 6 1 489.13 483.72 46.64 o -10 6 1 1556.24 1600.73 69.13 o -9 6 1 426.81 482.32 31.63 o -8 6 1 615.06 598.67 29.28 o -7 6 1 121.59 80.19 19.52 o -6 6 1 359.88 262.55 24.40 o -5 6 1 1589.68 1624.05 34.57 o -4 6 1 51.66 43.57 8.63 o -3 6 1 2907.87 2900.53 75.23 o -2 6 1 760.92 780.32 19.52 o -1 6 1 2007.53 2089.55 69.13 o 0 6 1 2820.69 2810.05 136.23 o 1 6 1 464.05 492.48 20.33 o 2 6 1 6715.74 6939.51 221.63 o 3 6 1 100.20 109.42 14.23 o 4 6 1 4578.88 4749.58 67.67 o 5 6 1 146.00 120.46 10.91 o 6 6 1 211.04 221.36 11.42 o 7 6 1 1893.83 1968.78 54.64 o 8 6 1 273.09 242.62 30.50 o 9 6 1 801.06 907.68 69.13 o 10 6 1 281.91 234.63 33.84 o 11 6 1 289.66 294.27 41.26 o 12 6 1 224.07 183.00 46.53 o 13 6 1 7.63 12.48 53.77 o -13 7 1 0.62 -22.81 57.64 o -12 7 1 153.80 83.92 46.86 o -11 7 1 346.76 245.90 45.83 o -10 7 1 359.00 276.53 35.86 o -9 7 1 1813.46 1909.70 69.36 o -8 7 1 331.81 339.80 32.23 o -7 7 1 1835.89 2013.78 60.18 o -6 7 1 174.32 171.59 28.47 o -5 7 1 438.41 456.25 30.50 o -4 7 1 3357.82 3512.16 58.48 o -3 7 1 2.54 -5.08 10.46 o -2 7 1 5521.21 5714.60 86.94 o -1 7 1 357.34 393.28 30.50 o 0 7 1 1529.11 1639.59 71.17 o 1 7 1 4555.84 4707.16 150.47 o 2 7 1 1.99 4.07 8.63 o 3 7 1 4092.99 4263.79 70.70 o 4 7 1 761.60 686.21 75.23 o 5 7 1 264.48 273.62 32.53 o 6 7 1 684.55 668.66 83.37 o 7 7 1 60.81 52.87 24.32 o 8 7 1 1172.76 1200.21 75.23 o 9 7 1 446.23 420.46 32.98 o 10 7 1 193.85 201.55 41.03 o 11 7 1 189.39 105.28 38.11 o 12 7 1 16.05 -15.37 50.54 o 13 7 1 52.38 133.26 122.00 o -13 8 1 208.31 126.65 68.32 o -12 8 1 21.98 -10.08 54.91 o -11 8 1 52.15 36.60 32.53 o -10 8 1 293.27 287.43 42.86 o -9 8 1 2.17 -17.94 24.32 o -8 8 1 458.43 578.08 41.99 o -7 8 1 19.94 14.64 21.42 o -6 8 1 1099.18 1300.64 105.73 o -5 8 1 2210.06 2328.54 52.62 o -4 8 1 626.64 556.50 24.59 o -3 8 1 2539.34 2725.57 233.83 o -2 8 1 5.34 5.08 7.72 o -1 8 1 1439.63 1505.04 38.63 o 0 8 1 466.74 474.42 36.60 o 1 8 1 517.61 578.77 30.50 o 2 8 1 2021.67 2101.30 48.03 o 3 8 1 73.86 60.40 28.47 o 4 8 1 987.78 996.10 42.70 o 5 8 1 148.65 148.76 30.50 o 6 8 1 38.10 41.92 14.86 o 7 8 1 185.42 217.14 30.09 o 8 8 1 0.48 6.78 25.40 o 9 8 1 286.10 255.07 32.98 o 10 8 1 135.34 78.33 32.98 o 11 8 1 51.91 11.87 85.40 o 12 8 1 100.54 78.40 53.77 o -12 9 1 106.00 73.20 73.20 o -11 9 1 52.25 44.73 51.52 o -10 9 1 100.56 111.83 46.01 o -9 9 1 417.29 401.07 46.01 o -8 9 1 27.89 22.18 31.24 o -7 9 1 664.86 775.94 61.00 o -6 9 1 737.01 744.71 81.33 o -5 9 1 49.65 36.35 18.51 o -4 9 1 1330.65 1517.16 134.20 o -3 9 1 63.17 56.71 17.77 o -2 9 1 2668.81 3044.86 93.53 o -1 9 1 285.49 257.10 22.85 o 0 9 1 455.97 502.50 42.70 o 1 9 1 865.24 923.12 32.53 o 2 9 1 22.85 17.28 15.43 o 3 9 1 700.98 758.33 44.73 o 4 9 1 175.67 171.68 28.47 o 5 9 1 326.60 374.81 29.73 o 6 9 1 283.87 345.42 29.44 o 7 9 1 0.45 -20.33 23.00 o 8 9 1 80.97 32.77 24.32 o 9 9 1 209.25 172.32 38.11 o 10 9 1 103.88 51.85 41.85 o 11 9 1 160.86 198.38 59.64 o 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