#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105186.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_2105186_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 12.1710 _cell_length_b 12.2500 _cell_length_c 16.1780 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hw5021210K_III_1sup16.hkl _cod_data_source_block 210K_III_1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06095 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.73 _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 6081.05 5802.67 96.78 o 2 0 0 25124.32 25533.42 429.20 o 3 0 0 735.68 828.95 21.04 o 4 0 0 1362.43 1140.34 25.25 o 5 0 0 39663.89 43644.14 698.51 o 6 0 0 1605.00 1822.01 37.87 o 7 0 0 8381.63 9143.73 159.90 o 8 0 0 6473.68 6842.02 138.86 o 9 0 0 382.24 454.45 25.25 o 10 0 0 417.55 378.71 33.66 o 11 0 0 937.24 841.58 50.49 o 12 0 0 1234.64 1367.56 84.16 o 13 0 0 872.27 887.86 109.40 o 14 0 0 19.40 33.66 71.53 o 15 0 0 173.70 16.83 84.16 o 1 1 0 45877.32 45018.73 888.37 o 2 1 0 1151.10 1243.43 17.85 o 3 1 0 9353.31 8602.28 114.22 o 4 1 0 16694.32 17425.06 202.33 o 5 1 0 1283.60 1166.93 19.17 o 6 1 0 11835.05 12514.25 154.72 o 7 1 0 2402.70 2442.69 38.68 o 8 1 0 124.57 122.03 10.82 o 9 1 0 651.27 677.14 23.25 o 10 1 0 178.40 172.52 16.16 o 11 1 0 2377.35 2712.28 107.30 o 12 1 0 1003.28 1040.07 66.31 o 13 1 0 151.27 136.05 51.36 o 14 1 0 157.13 226.22 62.27 o 15 1 0 1.73 -31.71 60.51 o 0 2 0 12579.68 11759.51 252.47 o 1 2 0 1036.06 1112.95 16.16 o 2 2 0 2946.28 3255.14 43.07 o 3 2 0 9322.45 8611.12 111.09 o 4 2 0 696.50 794.80 35.77 o 5 2 0 18173.93 19135.83 208.22 o 6 2 0 62.33 53.30 12.62 o 7 2 0 4440.89 4765.28 73.75 o 8 2 0 3267.67 3627.18 63.51 o 9 2 0 896.36 941.86 31.56 o 10 2 0 2358.36 2759.23 62.27 o 11 2 0 0.67 9.47 27.35 o 12 2 0 647.77 697.83 61.23 o 13 2 0 255.13 161.18 45.85 o 14 2 0 16.35 41.14 52.57 o 15 2 0 315.14 229.33 81.89 o 1 3 0 4891.80 5219.55 82.05 o 2 3 0 5120.18 5430.66 96.78 o 3 3 0 8619.54 9007.75 201.98 o 4 3 0 17252.45 17658.36 222.57 o 5 3 0 1178.70 988.31 22.17 o 6 3 0 1017.70 971.59 23.14 o 7 3 0 740.78 809.15 23.25 o 8 3 0 1161.48 1312.82 31.86 o 9 3 0 3057.56 3451.53 66.16 o 10 3 0 526.10 504.33 22.16 o 11 3 0 1720.56 1945.32 149.38 o 12 3 0 32.09 53.50 50.49 o 13 3 0 2.20 51.24 44.04 o 14 3 0 235.22 158.28 76.68 o 0 4 0 43817.07 44201.75 1676.84 o 1 4 0 2136.82 2298.94 94.68 o 2 4 0 12771.19 12992.36 422.89 o 3 4 0 8353.49 8286.05 208.29 o 4 4 0 739.53 627.84 14.00 o 5 4 0 9487.85 10078.02 145.17 o 6 4 0 742.64 755.31 44.18 o 7 4 0 3386.39 3536.15 84.16 o 8 4 0 2981.72 3162.73 92.57 o 9 4 0 64.57 56.23 16.16 o 10 4 0 2207.26 2490.90 78.47 o 11 4 0 77.56 130.96 35.46 o 12 4 0 107.55 53.30 50.49 o 13 4 0 79.71 21.04 49.02 o 14 4 0 5.70 -58.91 58.91 o 1 5 0 11874.96 12201.77 549.13 o 2 5 0 10443.80 12133.22 239.85 o 3 5 0 8314.14 8639.85 189.35 o 4 5 0 6765.90 7273.62 86.13 o 5 5 0 7.28 15.50 4.21 o 6 5 0 3945.56 4008.10 69.87 o 7 5 0 30.72 11.69 13.14 o 8 5 0 25.86 10.71 16.16 o 9 5 0 1263.93 1301.67 42.46 o 10 5 0 252.63 206.17 31.86 o 11 5 0 952.05 1218.11 72.84 o 12 5 0 17.16 16.54 39.50 o 13 5 0 26.39 55.03 52.87 o 14 5 0 332.97 294.55 71.87 o 0 6 0 17713.81 18936.43 709.03 o 1 6 0 63.43 77.01 10.82 o 2 6 0 9470.08 10021.18 296.66 o 3 6 0 370.83 366.58 13.14 o 4 6 0 413.56 407.67 16.83 o 5 6 0 4998.10 5234.29 84.03 o 6 6 0 20.24 10.52 23.14 o 7 6 0 2110.73 2102.47 62.27 o 8 6 0 204.06 164.11 23.25 o 9 6 0 39.84 32.04 19.17 o 10 6 0 1381.43 1597.16 69.50 o 11 6 0 84.76 72.99 37.33 o 12 6 0 231.77 175.58 67.33 o 13 6 0 189.79 146.89 63.65 o 14 6 0 7.00 -21.13 59.83 o 1 7 0 1850.82 1844.31 88.37 o 2 7 0 419.44 498.05 21.04 o 3 7 0 1096.83 1072.27 27.22 o 4 7 0 1221.89 1208.20 31.14 o 5 7 0 2.98 5.79 10.82 o 6 7 0 2570.72 2875.94 86.26 o 7 7 0 372.91 343.56 46.29 o 8 7 0 41.90 -2.27 19.17 o 9 7 0 324.19 251.99 31.14 o 10 7 0 56.29 23.14 26.78 o 11 7 0 621.93 506.71 86.26 o 12 7 0 129.68 161.70 57.34 o 13 7 0 5.38 -18.61 66.31 o 0 8 0 2815.08 3116.00 189.35 o 1 8 0 399.77 340.68 21.04 o 2 8 0 31.17 47.47 29.46 o 3 8 0 927.25 889.95 54.70 o 4 8 0 64.27 65.49 14.61 o 5 8 0 4012.61 4531.20 143.07 o 6 8 0 505.82 581.36 79.95 o 7 8 0 172.81 152.21 46.29 o 8 8 0 288.79 222.66 37.10 o 9 8 0 16.49 47.28 25.16 o 10 8 0 482.97 465.60 111.51 o 11 8 0 29.49 31.05 42.46 o 12 8 0 22.70 113.97 57.15 o 13 8 0 69.70 220.09 311.38 o 1 9 0 786.84 820.54 25.25 o 2 9 0 1280.48 1309.30 35.05 o 3 9 0 90.36 131.97 19.81 o 4 9 0 154.19 88.25 17.84 o 5 9 0 243.43 220.56 25.93 o 6 9 0 506.21 522.54 30.76 o 7 9 0 894.73 911.67 105.20 o 8 9 0 104.12 80.61 28.15 o 9 9 0 126.85 39.87 42.08 o 10 9 0 14.89 -12.46 37.10 o 11 9 0 71.58 96.78 67.33 o 12 9 0 62.09 134.65 67.33 o 0 10 0 6316.93 7140.77 168.32 o 1 10 0 51.16 67.33 12.62 o 2 10 0 82.24 66.36 12.30 o 3 10 0 502.71 646.09 35.27 o 4 10 0 0.68 -30.86 52.60 o 5 10 0 225.48 212.71 82.05 o 6 10 0 43.84 10.61 29.70 o 7 10 0 48.66 5.61 58.91 o 8 10 0 158.41 99.31 40.06 o 9 10 0 0.75 37.87 42.01 o 10 10 0 41.59 -4.21 58.91 o 11 10 0 24.73 -12.62 58.91 o 1 11 0 470.39 513.36 25.25 o 2 11 0 30.19 -5.94 22.16 o 3 11 0 5.28 19.51 23.64 o 4 11 0 88.97 21.04 25.44 o 5 11 0 23.64 -23.44 23.44 o 6 11 0 276.53 214.61 41.00 o 7 11 0 140.35 81.55 39.50 o 8 11 0 1.63 26.54 37.33 o 9 11 0 11.37 58.91 63.12 o 10 11 0 0.13 -12.62 75.74 o 11 11 0 40.80 -37.87 143.07 o 0 12 0 20.47 105.20 58.91 o 1 12 0 15.25 33.66 42.08 o 2 12 0 5.69 14.39 37.99 o 3 12 0 440.25 415.72 117.82 o 4 12 0 16.39 9.93 54.70 o 5 12 0 510.73 469.22 69.50 o 6 12 0 1.06 -22.86 54.50 o 7 12 0 0.05 17.86 73.64 o 8 12 0 1.05 -71.53 79.95 o 9 12 0 3.72 -105.20 113.61 o 10 12 0 42.33 71.53 92.57 o 1 13 0 8.62 57.92 41.76 o 2 13 0 146.77 156.52 49.70 o 3 13 0 30.53 -41.34 41.34 o 4 13 0 182.80 110.38 98.89 o 5 13 0 1.33 -11.65 53.52 o 6 13 0 42.95 79.95 62.48 o 7 13 0 2.61 -4.21 92.57 o 8 13 0 1.99 -46.29 105.20 o 0 14 0 1.43 -92.57 126.24 o 1 14 0 2.66 -13.04 49.29 o 2 14 0 0.00 -21.83 46.50 o 3 14 0 7.95 55.58 62.68 o 4 14 0 22.49 47.46 59.87 o 5 14 0 8.74 88.37 113.61 o 6 14 0 1.46 -84.16 117.82 o 7 14 0 3.62 -67.33 117.82 o 1 15 0 4.32 38.70 79.40 o 2 15 0 0.02 -17.39 89.11 o 3 15 0 0.34 -26.35 90.42 o 4 15 0 7.39 -54.70 92.57 o 5 15 0 0.12 -21.04 109.40 o -15 1 1 0.02 -42.59 60.51 o -14 1 1 27.87 -18.94 44.63 o -13 1 1 2.65 -10.94 51.50 o -12 1 1 31.03 -16.83 26.35 o -11 1 1 99.31 71.80 50.49 o -10 1 1 14.03 2.10 10.82 o -9 1 1 830.57 914.00 24.85 o -8 1 1 218.87 218.64 14.00 o -7 1 1 1031.00 1109.55 25.16 o -6 1 1 3.28 -2.10 5.95 o -5 1 1 720.87 711.75 21.04 o -4 1 1 50.92 48.09 8.42 o -3 1 1 11.82 16.83 2.98 o -2 1 1 5.10 4.21 4.21 o -1 1 1 12.28 6.31 2.98 o 0 1 1 22.89 25.25 2.98 o 1 1 1 3.55 2.10 2.98 o 2 1 1 85.72 88.57 4.21 o 3 1 1 160.34 144.18 12.62 o 4 1 1 609.16 627.75 13.14 o 5 1 1 107.78 103.48 8.93 o 6 1 1 1585.42 1714.07 28.15 o 7 1 1 98.47 73.76 12.62 o 8 1 1 367.43 321.79 25.25 o 9 1 1 0.13 -0.94 13.14 o 10 1 1 4.77 -13.14 13.14 o 11 1 1 17.56 4.21 20.20 o 12 1 1 10.65 -30.86 33.87 o 13 1 1 23.63 47.69 138.86 o 14 1 1 0.10 27.07 53.55 o -15 2 1 25.25 86.08 73.64 o -14 2 1 0.41 -18.53 61.64 o -13 2 1 33.26 18.58 34.24 o -12 2 1 15.00 -20.67 26.99 o -11 2 1 78.67 82.24 26.69 o -10 2 1 347.35 356.75 22.17 o -9 2 1 32.10 27.59 16.83 o -8 2 1 433.89 480.86 14.61 o -7 2 1 0.80 -3.37 7.00 o -6 2 1 1164.18 1004.08 21.01 o -5 2 1 45.12 62.72 10.52 o -4 2 1 198.01 201.57 3.99 o -3 2 1 186.65 182.25 7.00 o -2 2 1 7.81 15.03 2.98 o -1 2 1 516.10 448.96 7.00 o 0 2 1 207.64 191.67 6.31 o 1 2 1 847.99 770.41 16.83 o 2 2 1 257.43 244.06 7.00 o 3 2 1 155.39 119.96 5.95 o 4 2 1 317.73 309.41 8.93 o 5 2 1 38.56 22.72 7.00 o 6 2 1 163.49 138.76 10.52 o 7 2 1 551.22 619.23 19.17 o 8 2 1 5.67 -8.93 8.93 o 9 2 1 33.14 25.25 11.90 o 10 2 1 3.75 9.95 16.83 o 11 2 1 1.73 14.52 28.28 o 12 2 1 128.90 121.11 42.08 o 13 2 1 1.63 35.72 98.89 o 14 2 1 16.72 55.19 113.61 o -15 3 1 15.82 16.92 72.85 o -14 3 1 64.78 21.96 56.71 o -13 3 1 2.11 -15.84 67.33 o -12 3 1 1.69 -15.35 45.52 o -11 3 1 12.78 20.44 28.67 o -10 3 1 67.28 33.34 63.12 o -9 3 1 98.55 67.48 10.82 o -8 3 1 77.83 73.76 8.42 o -7 3 1 932.34 901.31 22.17 o -6 3 1 211.81 216.36 10.82 o -5 3 1 747.11 741.13 44.18 o -4 3 1 1115.37 1214.84 22.17 o -3 3 1 8.98 15.43 4.21 o -2 3 1 3892.23 3932.38 63.12 o -1 3 1 188.14 234.01 10.52 o 0 3 1 1665.26 1470.90 23.80 o 1 3 1 2216.32 2130.02 42.08 o 2 3 1 47.93 32.61 12.62 o 3 3 1 814.62 717.67 29.46 o 4 3 1 586.08 584.90 14.00 o 5 3 1 1.41 -4.21 5.95 o 6 3 1 80.46 73.70 8.93 o 7 3 1 42.70 36.82 10.52 o 8 3 1 85.66 72.52 11.90 o 9 3 1 6.71 18.74 31.56 o 10 3 1 7.87 -0.70 21.04 o 11 3 1 55.00 66.80 35.27 o 12 3 1 19.81 0.00 132.55 o 13 3 1 20.33 25.25 43.91 o 14 3 1 5.62 37.87 71.77 o -14 4 1 8.09 61.96 67.33 o -13 4 1 94.89 153.53 53.55 o -12 4 1 0.09 3.18 50.32 o -11 4 1 40.43 40.14 30.76 o -10 4 1 6.16 -5.00 23.25 o -9 4 1 110.91 115.11 29.46 o -8 4 1 14.43 12.62 11.29 o -7 4 1 715.29 737.91 23.25 o -6 4 1 1773.57 1674.74 35.71 o -5 4 1 1158.90 1237.29 25.16 o -4 4 1 1101.04 1174.00 17.84 o -3 4 1 143.58 127.56 7.00 o -2 4 1 122.09 111.55 5.95 o -1 4 1 1494.09 1310.60 54.70 o 0 4 1 1144.72 1053.27 21.01 o 1 4 1 481.56 463.48 16.83 o 2 4 1 65.72 75.87 7.00 o 3 4 1 46.19 48.22 7.00 o 4 4 1 511.29 483.06 14.00 o 5 4 1 1035.41 967.88 21.04 o 6 4 1 180.47 168.25 21.04 o 7 4 1 543.38 549.63 27.35 o 8 4 1 120.83 107.02 19.17 o 9 4 1 69.19 52.60 17.85 o 10 4 1 22.59 8.42 20.83 o 11 4 1 43.33 67.49 46.29 o 12 4 1 165.45 122.03 45.16 o 13 4 1 0.43 -30.43 50.19 o 14 4 1 25.80 5.57 96.83 o -14 5 1 158.59 181.86 69.43 o -13 5 1 7.61 26.95 59.15 o -12 5 1 165.19 151.50 42.08 o -11 5 1 48.57 10.10 29.31 o -10 5 1 531.57 506.34 77.85 o -9 5 1 493.81 485.46 26.29 o -8 5 1 36.95 31.98 14.00 o -7 5 1 636.82 589.31 44.18 o -6 5 1 930.38 923.41 28.15 o -5 5 1 188.66 189.45 14.88 o -4 5 1 813.89 814.91 17.12 o -3 5 1 29.49 34.36 7.00 o -2 5 1 3704.70 3618.41 75.74 o -1 5 1 2285.44 2224.89 61.01 o 0 5 1 886.37 998.24 29.46 o 1 5 1 2983.58 2876.71 88.37 o 2 5 1 72.14 65.83 8.93 o 3 5 1 2176.48 2113.21 75.74 o 4 5 1 1172.70 1031.51 22.17 o 5 5 1 763.87 770.87 27.35 o 6 5 1 1557.72 1611.89 34.24 o 7 5 1 155.74 145.20 20.83 o 8 5 1 579.86 614.35 34.12 o 9 5 1 109.21 100.99 20.20 o 10 5 1 84.24 87.55 65.22 o 11 5 1 247.53 303.53 43.62 o 12 5 1 1.06 -24.98 37.99 o 13 5 1 35.68 33.54 46.51 o 14 5 1 0.26 73.57 96.78 o -14 6 1 17.60 -3.16 86.26 o -13 6 1 208.77 236.52 64.95 o -12 6 1 85.89 65.22 41.34 o -11 6 1 431.92 453.50 46.50 o -10 6 1 1247.88 1248.45 119.92 o -9 6 1 350.98 361.47 31.14 o -8 6 1 502.33 466.99 27.22 o -7 6 1 95.50 41.76 17.84 o -6 6 1 320.17 240.79 27.35 o -5 6 1 1395.64 1394.24 58.91 o -4 6 1 51.26 61.62 12.62 o -3 6 1 2591.89 2636.24 38.68 o -2 6 1 672.99 699.10 25.25 o -1 6 1 1784.44 1824.24 29.46 o 0 6 1 2566.00 2436.34 100.99 o 1 6 1 419.79 476.54 16.16 o 2 6 1 5957.13 6013.03 107.30 o 3 6 1 63.84 50.85 8.93 o 4 6 1 4084.22 4214.06 63.71 o 5 6 1 147.92 105.47 23.14 o 6 6 1 180.76 192.56 11.82 o 7 6 1 1521.42 1507.91 49.54 o 8 6 1 251.11 228.90 25.16 o 9 6 1 664.07 727.10 43.07 o 10 6 1 244.61 235.48 48.39 o 11 6 1 227.73 323.82 48.39 o 12 6 1 182.64 66.50 44.16 o 13 6 1 3.24 24.72 54.12 o -13 7 1 0.21 -36.84 113.61 o -12 7 1 123.15 111.39 50.32 o -11 7 1 274.36 219.13 42.46 o -10 7 1 335.22 317.33 39.43 o -9 7 1 1545.05 1683.18 98.89 o -8 7 1 287.31 243.53 39.97 o -7 7 1 1521.74 1697.12 55.60 o -6 7 1 136.32 131.13 20.83 o -5 7 1 377.80 393.59 27.35 o -4 7 1 3082.45 3121.34 53.31 o -3 7 1 0.90 1.80 7.81 o -2 7 1 4859.17 4995.33 77.72 o -1 7 1 305.91 370.39 23.14 o 0 7 1 1267.84 1373.34 48.39 o 1 7 1 4092.69 4212.86 254.58 o 2 7 1 2.17 14.73 10.52 o 3 7 1 3727.93 3798.18 64.55 o 4 7 1 678.51 593.65 21.65 o 5 7 1 232.38 258.01 27.35 o 6 7 1 586.16 621.18 79.95 o 7 7 1 33.12 53.46 25.16 o 8 7 1 980.84 1029.30 48.49 o 9 7 1 408.74 351.52 34.12 o 10 7 1 155.69 162.29 35.33 o 11 7 1 143.83 112.94 37.10 o 12 7 1 11.30 11.78 47.09 o 13 7 1 36.45 -15.48 59.74 o -13 8 1 146.50 86.79 71.22 o -12 8 1 14.55 23.36 60.58 o -11 8 1 53.35 24.88 34.12 o -10 8 1 247.43 236.70 45.47 o -9 8 1 2.11 -21.74 24.85 o -8 8 1 373.58 465.97 36.40 o -7 8 1 10.84 0.00 21.04 o -6 8 1 945.12 1099.74 90.47 o -5 8 1 1869.66 1905.56 75.74 o -4 8 1 528.84 543.75 56.81 o -3 8 1 2207.28 2295.56 71.53 o -2 8 1 3.43 -3.16 10.52 o -1 8 1 1236.29 1409.69 39.97 o 0 8 1 400.66 437.07 16.26 o 1 8 1 437.16 493.80 19.81 o 2 8 1 1806.00 1918.38 50.49 o 3 8 1 81.88 46.70 21.04 o 4 8 1 858.60 819.67 29.23 o 5 8 1 122.00 152.34 42.08 o 6 8 1 41.40 57.15 15.38 o 7 8 1 159.24 123.33 27.35 o 8 8 1 1.64 -26.78 26.78 o 9 8 1 244.72 204.45 35.33 o 10 8 1 107.53 41.38 71.53 o 11 8 1 48.99 11.48 45.86 o 12 8 1 79.29 31.61 55.64 o -12 9 1 83.73 54.70 67.33 o -11 9 1 35.04 12.62 50.58 o -10 9 1 83.46 54.70 47.61 o -9 9 1 326.31 308.52 44.33 o -8 9 1 26.05 43.28 30.30 o -7 9 1 531.59 563.47 56.81 o -6 9 1 599.59 657.96 94.68 o -5 9 1 47.63 48.27 16.09 o -4 9 1 1160.22 1299.47 41.40 o -3 9 1 53.56 37.40 16.18 o -2 9 1 2268.20 2601.46 86.26 o -1 9 1 235.98 223.02 25.25 o 0 9 1 364.89 399.75 16.83 o 1 9 1 717.53 749.00 29.46 o 2 9 1 15.57 19.92 15.82 o 3 9 1 622.81 616.45 37.87 o 4 9 1 164.21 152.42 19.15 o 5 9 1 277.40 313.38 30.46 o 6 9 1 224.54 248.93 98.89 o 7 9 1 0.37 -19.24 20.20 o 8 9 1 72.43 58.69 27.22 o 9 9 1 158.34 162.18 63.12 o 10 9 1 82.94 85.84 79.95 o 11 9 1 129.39 145.53 66.08 o 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