#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104245.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_2104245_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Five more phases of the structural family [M(H~2~O)~2~(15-crown-5)](NO~3~)~2~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 738 _journal_page_last 749 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 89.910 _cell_angle_beta 125.880 _cell_angle_gamma 90.060 _cell_length_a 14.7690 _cell_length_b 27.9240 _cell_length_c 10.6420 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file bs5069CuZprime2sup7.hkl _[local]_cod_data_source_block CuZprime2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03004c in C-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 352.84 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' 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 0 0 6.46 46.34 10.90 o 4 0 0 77014.49 76400.38 2799.76 o 6 0 0 58.20 59.05 6.75 o 8 0 0 11042.90 11019.13 221.41 o 10 0 0 26.83 43.04 27.86 o 12 0 0 5717.58 6110.35 159.72 o 14 0 0 7.18 23.28 67.84 o -15 1 0 15.66 53.75 76.93 o -13 1 0 166.69 202.82 30.28 o -11 1 0 240.12 251.71 23.08 o -9 1 0 689.34 660.38 24.76 o -7 1 0 271.38 319.78 19.39 o -5 1 0 853.19 908.60 22.40 o -3 1 0 718.37 681.32 16.01 o -1 1 0 117.11 126.00 2.57 o 1 1 0 86.06 98.14 2.57 o 3 1 0 767.83 705.53 30.89 o 5 1 0 1153.80 1159.57 21.56 o 7 1 0 376.46 399.28 15.14 o 9 1 0 502.94 468.62 25.44 o 11 1 0 264.14 237.34 35.74 o 13 1 0 121.02 189.15 69.05 o 15 1 0 13.15 -37.08 37.08 o -14 2 0 888.08 891.64 104.18 o -12 2 0 164.85 139.24 21.37 o -10 2 0 8509.85 8724.80 233.90 o -8 2 0 1428.29 1492.74 35.40 o -6 2 0 34454.44 33250.14 792.78 o -4 2 0 13024.28 13627.81 275.65 o 4 2 0 12726.86 13606.83 267.77 o 6 2 0 34116.60 33191.43 717.57 o 8 2 0 1676.78 1633.73 42.78 o 10 2 0 8300.86 8711.35 199.01 o 12 2 0 173.28 143.05 30.29 o 14 2 0 900.39 891.84 166.58 o -15 3 0 74.29 16.46 40.69 o -13 3 0 175.07 219.87 55.12 o -11 3 0 200.64 231.53 36.34 o -9 3 0 1458.88 1509.04 34.62 o -7 3 0 744.81 715.43 21.81 o -5 3 0 1630.27 1842.65 32.90 o -3 3 0 577.38 556.63 11.90 o -1 3 0 39.00 34.79 3.03 o 1 3 0 31.36 37.41 2.42 o 3 3 0 797.34 742.43 17.55 o 5 3 0 1626.52 1839.86 46.07 o 7 3 0 775.64 810.53 20.98 o 9 3 0 1811.33 1887.57 51.31 o 11 3 0 252.76 250.15 43.01 o 13 3 0 155.77 287.05 45.38 o 15 3 0 74.40 16.05 38.52 o -14 4 0 27.40 26.65 37.80 o -12 4 0 3578.72 3579.92 96.53 o -10 4 0 387.60 348.41 24.23 o -8 4 0 12421.54 12684.69 237.72 o -6 4 0 1465.46 1868.26 45.39 o -2 4 0 18666.55 19645.72 380.63 o 2 4 0 18296.85 19021.48 423.06 o 4 4 0 101199.86 98573.95 4552.71 o 6 4 0 1270.27 1651.68 42.20 o 8 4 0 12539.76 12920.19 265.72 o 10 4 0 364.97 329.37 24.23 o 12 4 0 3542.75 3675.85 119.70 o 14 4 0 33.43 106.24 38.11 o -15 5 0 33.56 48.46 77.53 o -13 5 0 203.89 197.10 36.96 o -11 5 0 38.42 69.58 17.07 o -9 5 0 2453.21 2500.69 51.42 o -7 5 0 383.73 373.54 11.88 o -5 5 0 2255.68 2553.63 47.06 o -3 5 0 484.69 447.70 11.99 o -1 5 0 280.26 303.69 7.47 o 1 5 0 326.61 335.83 9.31 o 3 5 0 395.10 374.26 11.54 o 5 5 0 3102.93 3390.24 67.78 o 7 5 0 505.00 485.01 23.94 o 9 5 0 1782.97 2012.35 51.55 o 11 5 0 47.20 -12.68 19.15 o 13 5 0 147.91 115.06 31.70 o 15 5 0 43.09 38.21 46.96 o -14 6 0 120.21 41.19 77.53 o -12 6 0 27.83 83.05 52.09 o -10 6 0 2930.25 2645.62 81.82 o -8 6 0 1129.75 1131.17 29.09 o -6 6 0 26278.38 25233.64 538.06 o -4 6 0 21483.79 22657.16 452.05 o -2 6 0 28934.44 31115.69 766.21 o 0 6 0 0.01 1.76 4.85 o 2 6 0 29216.08 31643.23 719.73 o 4 6 0 21159.88 22823.16 449.81 o 6 6 0 25819.63 25455.46 646.86 o 8 6 0 976.13 1046.59 29.13 o 10 6 0 2835.41 2661.71 86.60 o 12 6 0 37.38 50.12 25.09 o 14 6 0 124.86 183.67 53.46 o -15 7 0 110.61 117.51 64.21 o -13 7 0 250.75 180.51 61.79 o -11 7 0 888.48 818.67 38.09 o -9 7 0 1178.69 1163.28 61.18 o -7 7 0 1564.63 1671.28 37.24 o -5 7 0 497.82 480.39 18.19 o -3 7 0 929.42 928.66 43.01 o -1 7 0 1122.40 1119.09 22.63 o 1 7 0 898.04 891.64 27.57 o 3 7 0 750.43 786.44 18.29 o 5 7 0 357.39 375.99 19.38 o 7 7 0 1156.44 1266.80 72.68 o 9 7 0 1549.99 1433.80 81.18 o 11 7 0 806.79 819.08 38.13 o 13 7 0 289.61 305.85 33.80 o 15 7 0 79.72 46.43 43.59 o -14 8 0 17.63 -6.06 52.09 o -12 8 0 2827.24 2665.28 151.41 o -10 8 0 2780.51 2743.98 94.51 o -8 8 0 2786.10 2806.58 66.29 o -6 8 0 1442.96 1364.76 34.76 o -4 8 0 1349.49 1681.84 65.43 o -2 8 0 31580.58 31961.29 810.48 o 0 8 0 248.21 371.02 13.93 o 2 8 0 31462.80 31546.83 792.17 o 4 8 0 1512.57 1818.93 36.22 o 6 8 0 1413.11 1409.61 29.57 o 8 8 0 3030.75 3008.14 77.14 o 10 8 0 2800.91 2982.58 88.29 o 12 8 0 2854.60 3230.65 83.72 o 14 8 0 12.79 -23.25 36.34 o -15 9 0 97.77 141.74 89.65 o -13 9 0 359.09 245.93 69.06 o -11 9 0 430.95 495.49 53.31 o -9 9 0 462.06 476.65 64.82 o -7 9 0 526.77 583.70 44.83 o -5 9 0 2345.46 2308.76 60.07 o -3 9 0 502.12 516.08 21.80 o -1 9 0 126.66 126.47 6.05 o 1 9 0 137.93 124.78 6.38 o 3 9 0 600.24 614.03 13.26 o 5 9 0 2432.54 2442.03 52.17 o 7 9 0 732.89 773.30 27.79 o 9 9 0 353.96 316.74 24.23 o 11 9 0 598.50 556.38 35.38 o 13 9 0 266.66 266.01 45.43 o 15 9 0 109.01 180.25 52.10 o -14 10 0 491.03 392.51 69.06 o -12 10 0 77.61 26.65 46.04 o -10 10 0 710.22 822.60 55.73 o -8 10 0 622.45 609.37 24.64 o -6 10 0 243.60 208.17 35.13 o -4 10 0 100.58 72.19 11.51 o -2 10 0 1241.99 997.03 24.09 o 0 10 0 18.20 23.34 4.50 o 2 10 0 1321.63 1103.60 23.86 o 4 10 0 85.74 64.98 6.05 o 6 10 0 216.47 181.15 13.93 o 8 10 0 535.57 501.13 73.29 o 10 10 0 741.97 742.76 49.67 o 12 10 0 61.61 66.78 26.02 o 14 10 0 520.79 372.67 85.41 o -13 11 0 148.13 -58.15 72.69 o -11 11 0 567.81 508.81 53.31 o -9 11 0 265.57 265.41 29.68 o -7 11 0 1162.18 1162.03 33.47 o -5 11 0 1606.04 1469.86 39.67 o -3 11 0 863.55 901.87 44.83 o -1 11 0 503.39 511.05 17.56 o 1 11 0 362.52 358.12 13.21 o 3 11 0 701.64 737.38 18.79 o 5 11 0 1478.35 1356.67 30.19 o 7 11 0 919.94 995.94 28.47 o 9 11 0 335.29 334.95 21.96 o 11 11 0 431.81 483.56 38.44 o 13 11 0 206.40 204.81 39.98 o -14 12 0 2.62 50.88 78.75 o -12 12 0 2881.68 3052.90 172.08 o -10 12 0 27.35 82.38 42.40 o -8 12 0 1528.03 1625.23 49.68 o -6 12 0 269.12 225.11 15.41 o -4 12 0 18779.81 18623.97 405.80 o -2 12 0 9645.86 9364.27 183.80 o 0 12 0 1187.07 1007.31 34.52 o 2 12 0 9415.85 9136.93 162.26 o 4 12 0 19531.05 18906.21 415.02 o 6 12 0 277.95 277.09 27.26 o 8 12 0 1555.15 1642.94 47.25 o 10 12 0 37.56 52.68 20.88 o 12 12 0 2964.34 3184.83 111.95 o 14 12 0 2.13 16.37 37.66 o -13 13 0 225.01 242.30 58.15 o -11 13 0 54.66 105.40 37.56 o -9 13 0 50.09 -8.16 25.29 o -7 13 0 277.43 270.69 17.75 o -5 13 0 912.46 941.54 27.19 o -3 13 0 98.75 124.70 14.54 o -1 13 0 1155.30 1108.53 48.46 o 1 13 0 1328.74 1319.98 36.18 o 3 13 0 134.53 171.52 12.10 o 5 13 0 979.01 1022.20 25.17 o 7 13 0 385.46 391.31 24.23 o 9 13 0 37.48 45.95 46.04 o 11 13 0 43.78 8.88 22.63 o 13 13 0 212.96 208.31 38.77 o -14 14 0 275.25 221.70 64.21 o -12 14 0 13.07 2.42 43.61 o -10 14 0 3055.38 2900.24 159.88 o -8 14 0 335.58 278.64 26.65 o -6 14 0 27223.35 27722.34 516.66 o -4 14 0 1558.08 1537.94 68.48 o -2 14 0 16460.56 16373.55 318.11 o 0 14 0 12.87 20.47 8.48 o 2 14 0 16601.74 16311.87 414.66 o 4 14 0 1612.11 1493.37 38.03 o 6 14 0 27793.98 28449.95 525.99 o 8 14 0 328.70 245.55 24.64 o 10 14 0 3062.01 3352.82 90.06 o 12 14 0 16.90 17.72 28.05 o 14 14 0 296.86 329.62 68.07 o -13 15 0 123.37 87.23 54.52 o -11 15 0 35.89 53.30 33.92 o -9 15 0 97.61 123.53 24.40 o -7 15 0 311.16 289.54 19.39 o -5 15 0 56.97 61.54 16.96 o -3 15 0 704.73 744.06 23.75 o -1 15 0 588.56 649.48 18.40 o 1 15 0 450.96 453.09 20.60 o 3 15 0 742.64 757.63 31.50 o 5 15 0 72.30 65.48 21.81 o 7 15 0 253.17 307.17 17.93 o 9 15 0 128.58 157.21 21.73 o 11 15 0 36.87 39.96 35.18 o 13 15 0 167.51 188.65 44.10 o -12 16 0 1694.51 1876.59 149.05 o -10 16 0 430.36 482.17 60.58 o -8 16 0 14330.86 14743.32 388.11 o -6 16 0 1515.12 1561.08 41.15 o -4 16 0 38321.97 38719.17 943.15 o -2 16 0 911.33 847.35 22.40 o 0 16 0 44162.58 44803.88 1096.17 o 2 16 0 1048.18 941.11 28.01 o 4 16 0 38508.23 38720.53 961.63 o 6 16 0 1467.27 1444.08 39.84 o 8 16 0 14591.90 15402.06 695.43 o 10 16 0 402.72 468.18 33.76 o 12 16 0 1691.61 1826.64 87.22 o -13 17 0 168.94 226.55 71.47 o -11 17 0 113.96 13.33 46.04 o -9 17 0 172.26 112.53 30.89 o -7 17 0 71.92 47.34 17.54 o -5 17 0 1179.92 1092.70 32.45 o -3 17 0 1872.16 1848.57 42.62 o -1 17 0 685.91 651.14 23.63 o 1 17 0 509.10 520.60 23.63 o 3 17 0 1414.65 1546.71 47.81 o 5 17 0 910.68 884.31 30.21 o 7 17 0 54.10 25.44 26.65 o 9 17 0 184.19 198.50 25.68 o 11 17 0 107.58 154.14 32.26 o 13 17 0 126.50 163.06 57.55 o -12 18 0 382.59 296.81 75.11 o -10 18 0 3097.77 3048.17 127.43 o -8 18 0 204.18 164.53 52.09 o -6 18 0 19248.93 19847.54 574.05 o -4 18 0 1193.14 1211.39 33.16 o -2 18 0 31297.76 31017.41 549.94 o 0 18 0 32.06 67.84 15.75 o 2 18 0 31379.44 31213.62 1080.68 o 4 18 0 1303.71 1383.63 38.51 o 6 18 0 19101.93 20734.23 424.58 o 8 18 0 185.14 151.67 51.49 o 10 18 0 3133.88 3339.43 122.30 o 12 18 0 368.99 406.28 93.89 o -13 19 0 55.30 39.98 90.86 o -11 19 0 4.80 -10.90 47.25 o -9 19 0 70.54 66.29 46.04 o -7 19 0 277.81 251.51 30.52 o -5 19 0 1.14 -11.82 21.20 o -3 19 0 541.43 471.74 26.65 o -1 19 0 91.95 104.84 23.02 o 1 19 0 78.65 94.49 13.33 o 3 19 0 712.17 628.73 36.95 o 5 19 0 0.86 27.08 13.26 o 7 19 0 207.03 207.86 16.87 o 9 19 0 87.12 91.73 25.53 o 11 19 0 5.04 -37.40 37.40 o 13 19 0 74.83 59.92 47.25 o -12 20 0 1128.52 1039.44 109.03 o -10 20 0 0.39 88.44 48.46 o -8 20 0 2981.64 2998.36 152.66 o -6 20 0 16.48 -16.81 16.81 o -4 20 0 16537.01 17288.88 373.19 o -2 20 0 726.93 719.56 20.66 o 0 20 0 41443.98 41314.91 1657.32 o 2 20 0 720.05 679.93 23.98 o 4 20 0 16335.02 17427.99 357.20 o 6 20 0 12.20 1.72 18.28 o 8 20 0 2998.63 3216.77 173.89 o 10 20 0 0.31 40.09 25.56 o 12 20 0 1174.35 1280.60 70.61 o -9 21 0 173.41 178.86 35.22 o -7 21 0 64.57 74.52 49.06 o -5 21 0 141.53 167.19 25.44 o -3 21 0 1243.96 1164.09 31.26 o -1 21 0 3289.18 3374.29 79.67 o 1 21 0 2756.61 2834.85 70.31 o 3 21 0 937.88 910.84 27.83 o 5 21 0 131.38 137.72 37.56 o 7 21 0 65.31 54.76 18.14 o 9 21 0 148.07 127.13 41.19 o 11 21 0 11.35 27.35 36.08 o -12 22 0 60.09 27.86 66.63 o -10 22 0 440.09 467.50 47.61 o -8 22 0 208.04 138.11 47.24 o -6 22 0 2930.75 2567.00 103.41 o -4 22 0 24.73 1.97 13.63 o -2 22 0 7102.42 7792.23 154.71 o 0 22 0 87.88 63.34 18.78 o 2 22 0 7413.32 7947.78 189.80 o 4 22 0 31.66 20.04 13.65 o 6 22 0 2986.82 2771.65 119.35 o 8 22 0 248.68 182.48 28.22 o 10 22 0 402.84 394.98 43.37 o 12 22 0 53.46 114.61 40.86 o -11 23 0 152.89 151.44 81.17 o -9 23 0 17.25 -26.65 46.03 o -7 23 0 520.09 430.04 37.40 o -5 23 0 25.14 12.81 19.79 o -3 23 0 161.02 155.20 16.21 o -1 23 0 2366.49 2463.95 107.54 o 1 23 0 1991.91 2173.46 67.11 o 3 23 0 218.81 273.42 22.86 o 5 23 0 24.44 43.61 20.60 o 7 23 0 373.34 348.12 30.64 o 9 23 0 22.41 -14.35 23.08 o 11 23 0 167.07 132.84 43.87 o -10 24 0 1.89 27.63 44.82 o -8 24 0 766.86 639.11 64.81 o -6 24 0 1079.77 1180.21 59.97 o -4 24 0 1211.71 1271.52 41.93 o -2 24 0 14.19 17.38 14.97 o 0 24 0 3310.82 3541.13 196.24 o 2 24 0 17.15 18.60 41.80 o 4 24 0 1192.37 1239.62 116.33 o 6 24 0 1053.21 1194.67 43.93 o 8 24 0 850.78 882.63 52.37 o 10 24 0 1.62 -19.04 35.86 o -11 25 0 83.20 82.95 72.69 o -9 25 0 141.14 106.29 32.99 o -7 25 0 135.26 159.08 28.91 o -3 25 0 88.84 144.19 40.58 o -1 25 0 1746.49 1509.52 105.34 o 1 25 0 1787.10 1581.58 60.18 o 3 25 0 69.83 77.95 20.09 o 5 25 0 174.74 231.33 32.71 o 7 25 0 107.40 71.19 25.44 o 9 25 0 103.84 74.25 56.94 o 11 25 0 72.07 50.19 42.10 o -10 26 0 551.43 518.06 56.94 o -8 26 0 7.89 22.26 34.28 o -6 26 0 889.30 1005.76 53.79 o -4 26 0 73.04 131.35 39.37 o -2 26 0 309.76 214.74 28.61 o 0 26 0 1.10 78.75 56.94 o 2 26 0 394.72 272.56 25.29 o 4 26 0 71.21 88.15 45.43 o 6 26 0 895.07 1033.72 48.79 o 8 26 0 8.54 30.63 33.56 o 10 26 0 537.63 530.22 49.70 o -9 27 0 33.43 15.64 36.50 o -7 27 0 171.12 156.40 33.40 o -5 27 0 93.91 76.48 26.18 o -3 27 0 27.49 14.78 22.38 o -1 27 0 557.52 450.66 52.10 o 1 27 0 473.10 506.25 40.02 o 3 27 0 21.05 38.66 28.47 o 5 27 0 67.59 136.40 30.29 o 7 27 0 127.20 138.17 94.49 o 9 27 0 46.38 40.39 30.93 o -8 28 0 1036.79 1139.61 124.20 o -6 28 0 15.44 -6.78 32.97 o -4 28 0 461.25 478.78 41.49 o -2 28 0 2.97 86.01 41.19 o 0 28 0 713.85 520.93 59.36 o 2 28 0 2.33 25.12 29.97 o 4 28 0 410.51 436.44 39.00 o 6 28 0 21.42 39.64 28.62 o 8 28 0 1138.86 1083.73 76.40 o -9 29 0 169.59 143.88 37.40 o -7 29 0 1.48 17.70 39.37 o -5 29 0 73.18 44.68 34.84 o -3 29 0 17.28 -9.69 48.46 o -1 29 0 353.36 534.26 62.99 o 1 29 0 291.49 284.65 36.84 o 3 29 0 20.64 -0.71 29.09 o 5 29 0 100.22 38.20 31.10 o 7 29 0 2.04 -35.50 39.67 o 9 29 0 122.40 104.19 69.05 o -8 30 0 38.00 24.69 33.74 o -6 30 0 1065.65 1003.14 98.13 o -4 30 0 18.61 103.84 40.36 o -2 30 0 1749.95 1812.34 123.52 o 0 30 0 0.39 21.84 29.68 o 2 30 0 1719.25 1747.45 176.88 o 4 30 0 25.39 8.39 25.68 o 6 30 0 1053.69 915.51 54.45 o 8 30 0 28.19 24.23 59.36 o -7 31 0 139.34 93.28 69.05 o -5 31 0 92.39 88.44 66.63 o -3 31 0 9.06 69.05 48.46 o -1 31 0 34.09 19.76 32.91 o 1 31 0 41.20 -10.95 39.41 o 3 31 0 12.08 46.06 31.08 o 5 31 0 80.83 89.90 30.89 o 7 31 0 111.80 158.71 55.73 o -6 32 0 9.71 56.48 52.05 o -4 32 0 1735.79 1478.01 133.23 o -2 32 0 5.25 54.52 52.09 o 0 32 0 2646.99 3003.15 140.73 o 2 32 0 5.53 -12.55 27.11 o 4 32 0 1707.63 1692.85 88.71 o 6 32 0 9.30 -2.42 66.63 o -5 33 0 42.60 56.71 45.18 o -3 33 0 87.20 49.67 55.73 o -1 33 0 47.26 114.59 42.95 o 1 33 0 63.12 40.55 45.98 o 3 33 0 121.40 112.91 34.27 o 5 33 0 37.88 104.19 95.71 o -4 34 0 101.53 216.86 78.74 o -2 34 0 2428.33 2570.77 194.99 o 0 34 0 0.30 -24.23 62.99 o 2 34 0 2463.65 2457.79 176.88 o 4 34 0 104.79 284.85 70.87 o -1 35 0 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