#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104244.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_2104244_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 90.200 _cell_angle_beta 125.990 _cell_angle_gamma 89.870 _cell_length_a 14.7190 _cell_length_b 28.0410 _cell_length_c 10.7040 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bs5069NiZprime2sup6.hkl _[local]_cod_data_source_block NiZprime2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03125c in C-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 373.69 _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 16.06 17.24 6.96 o 4 0 0 63784.86 62666.85 1024.32 o 6 0 0 21.91 39.40 13.93 o 8 0 0 4273.66 4026.26 103.78 o 10 0 0 5.66 -11.88 28.24 o 12 0 0 1914.92 2016.15 102.67 o 14 0 0 4.82 25.88 83.72 o -13 1 0 11.33 6.20 53.89 o -11 1 0 358.34 285.50 54.17 o -9 1 0 169.82 159.03 34.31 o -7 1 0 870.15 876.28 32.94 o -5 1 0 1010.23 1009.61 59.10 o -3 1 0 836.06 758.41 18.92 o -1 1 0 67.44 78.80 3.48 o 1 1 0 148.74 145.32 3.48 o 3 1 0 909.76 854.34 22.43 o 5 1 0 566.97 635.18 76.33 o 7 1 0 416.94 456.53 31.87 o 9 1 0 376.33 321.93 42.60 o 11 1 0 217.11 205.69 39.03 o 13 1 0 25.07 93.57 83.72 o -14 2 0 95.44 100.52 127.07 o -12 2 0 96.12 99.69 83.72 o -10 2 0 2760.76 3060.78 121.87 o -8 2 0 1234.63 1418.34 59.15 o -6 2 0 22723.39 23173.28 534.31 o -4 2 0 12403.89 12326.05 195.19 o -2 2 0 65397.86 62281.09 1171.75 o 0 2 0 4.61 14.77 3.48 o 2 2 0 65497.86 62836.08 863.59 o 4 2 0 12935.77 12891.18 268.40 o 6 2 0 23424.64 24459.31 317.94 o 8 2 0 953.69 1046.52 59.10 o 10 2 0 2924.44 2943.70 102.36 o 12 2 0 80.76 16.74 42.60 o 14 2 0 104.42 28.48 172.34 o -13 3 0 35.56 63.32 82.73 o -11 3 0 139.05 161.11 61.56 o -9 3 0 1267.79 1299.32 66.25 o -7 3 0 585.39 566.27 39.40 o -5 3 0 1524.69 1564.52 41.88 o -3 3 0 1061.74 967.88 25.34 o -1 3 0 56.92 64.40 4.92 o 1 3 0 82.33 76.05 4.92 o 3 3 0 530.54 507.44 13.93 o 5 3 0 1573.47 1675.35 37.83 o 7 3 0 333.18 395.29 61.56 o 9 3 0 848.45 772.44 46.91 o 11 3 0 129.85 71.41 38.31 o 13 3 0 67.82 36.93 118.19 o -14 4 0 11.00 49.90 84.23 o -12 4 0 1131.82 1164.62 100.58 o -10 4 0 427.72 406.44 56.64 o -8 4 0 6459.31 7048.40 215.91 o -6 4 0 1208.37 1588.58 44.90 o -4 4 0 77292.37 76224.47 1569.53 o -2 4 0 19241.57 18626.01 275.03 o 0 4 0 116769.80 100515.27 2773.75 o 2 4 0 20338.18 18977.65 282.61 o 4 4 0 78254.95 77578.55 1085.66 o 6 4 0 1425.52 2006.84 49.27 o 8 4 0 6264.10 7005.47 180.31 o 10 4 0 440.41 402.22 44.87 o 12 4 0 1136.83 1009.95 83.58 o 14 4 0 7.12 87.93 82.75 o -13 5 0 17.81 -97.85 105.14 o -11 5 0 15.28 76.24 42.45 o -9 5 0 915.98 1098.65 66.48 o -7 5 0 359.13 258.66 29.77 o -5 5 0 3790.20 3689.63 83.99 o -3 5 0 455.64 444.34 12.67 o -1 5 0 302.27 290.64 10.45 o 1 5 0 225.51 213.29 9.85 o 3 5 0 739.75 684.54 15.38 o 5 5 0 1866.64 2053.62 44.90 o 7 5 0 256.45 254.29 71.40 o 9 5 0 1879.96 1972.69 91.14 o 11 5 0 17.95 49.95 56.63 o 13 5 0 36.17 32.01 55.39 o -12 6 0 2.78 30.76 92.23 o -10 6 0 715.62 616.41 61.56 o -8 6 0 983.12 1027.50 66.48 o -6 6 0 17952.47 19063.02 375.70 o -4 6 0 19708.98 20495.88 345.27 o -2 6 0 33575.98 33204.79 536.13 o 0 6 0 1.81 4.92 3.48 o 2 6 0 33132.84 33707.32 805.19 o 4 6 0 19497.76 21409.58 311.29 o 6 6 0 18845.65 19762.20 361.96 o 8 6 0 1247.21 1312.11 177.31 o 10 6 0 745.75 783.60 155.13 o 12 6 0 2.24 14.21 43.68 o -13 7 0 112.69 95.48 123.12 o -11 7 0 372.52 387.75 61.56 o -9 7 0 1292.09 1228.81 63.79 o -7 7 0 818.67 899.36 31.24 o -5 7 0 218.78 271.05 17.23 o -3 7 0 590.19 641.14 15.38 o -1 7 0 868.43 847.51 20.89 o 1 7 0 1546.13 1527.21 31.37 o 3 7 0 904.33 904.22 22.03 o 5 7 0 481.66 502.98 27.21 o 7 7 0 1612.78 1534.12 48.31 o 9 7 0 760.91 810.49 54.00 o 11 7 0 436.77 454.73 54.00 o 13 7 0 77.42 54.45 55.12 o -12 8 0 964.95 973.40 130.55 o -10 8 0 2499.39 2751.24 135.44 o -8 8 0 1012.57 1061.31 39.17 o -6 8 0 894.33 788.71 25.94 o -4 8 0 1816.83 1922.18 36.46 o -2 8 0 30272.95 29696.38 455.51 o 0 8 0 1519.93 1523.19 29.05 o 2 8 0 31575.11 30232.53 510.83 o 4 8 0 1781.54 1862.87 41.35 o 6 8 0 952.71 901.72 46.78 o 8 8 0 822.97 834.69 64.02 o 10 8 0 2592.07 3079.55 137.39 o 12 8 0 944.33 934.62 68.94 o -13 9 0 62.18 119.12 73.41 o -11 9 0 321.28 260.51 88.65 o -9 9 0 113.28 97.47 22.42 o -7 9 0 719.53 680.95 32.53 o -5 9 0 2244.67 2203.27 46.16 o -3 9 0 610.86 585.68 32.02 o -1 9 0 245.81 235.42 8.81 o 1 9 0 150.36 154.90 17.23 o 3 9 0 316.62 327.46 27.09 o 5 9 0 2135.02 2199.47 55.51 o 7 9 0 325.57 380.39 44.32 o 9 9 0 214.92 147.94 34.48 o 11 9 0 153.62 103.42 41.02 o 13 9 0 121.11 111.55 91.06 o -12 10 0 88.42 66.07 88.36 o -10 10 0 52.98 34.47 71.41 o -8 10 0 781.13 804.35 56.63 o -6 10 0 32.30 48.26 14.77 o -4 10 0 21.62 28.25 22.16 o -2 10 0 881.89 800.28 17.41 o 0 10 0 0.15 7.88 8.20 o 2 10 0 795.54 718.19 25.94 o 4 10 0 31.80 10.74 17.10 o 6 10 0 36.44 16.57 13.83 o 8 10 0 1011.09 1098.26 40.07 o 10 10 0 45.58 25.07 39.40 o 12 10 0 121.99 37.66 96.03 o -13 11 0 87.61 -76.43 93.83 o -11 11 0 170.13 87.64 76.37 o -9 11 0 172.26 123.85 28.73 o -7 11 0 746.53 780.46 33.56 o -5 11 0 1179.33 1215.14 93.54 o -3 11 0 583.50 650.21 20.89 o -1 11 0 254.28 244.00 13.93 o 1 11 0 515.86 520.02 18.92 o 3 11 0 1085.54 1015.35 32.01 o 5 11 0 1483.67 1326.55 44.64 o 7 11 0 1136.81 1079.35 41.36 o 9 11 0 90.25 111.23 28.03 o 11 11 0 357.70 317.23 140.36 o 13 11 0 42.60 38.34 86.10 o -12 12 0 848.12 868.17 117.10 o -10 12 0 17.88 40.10 27.44 o -8 12 0 477.95 474.38 128.04 o -6 12 0 809.16 731.39 29.77 o -4 12 0 13037.21 13058.24 187.98 o -2 12 0 10457.28 9847.03 246.22 o 0 12 0 936.55 905.27 27.09 o 2 12 0 10820.89 10681.36 583.58 o 4 12 0 12042.66 11814.76 181.92 o 6 12 0 649.45 622.07 43.42 o 8 12 0 463.48 505.27 56.64 o 10 12 0 38.86 -18.94 93.55 o 12 12 0 828.52 781.11 99.93 o -13 13 0 86.90 55.81 107.68 o -11 13 0 8.49 -45.75 83.71 o -9 13 0 9.48 9.85 23.36 o -7 13 0 281.69 252.92 24.59 o -5 13 0 752.20 823.94 46.78 o -3 13 0 88.73 114.84 11.82 o -1 13 0 1325.09 1334.61 27.85 o 1 13 0 1134.75 1008.06 29.45 o 3 13 0 94.99 93.57 11.82 o 5 13 0 619.59 636.55 39.94 o 7 13 0 152.83 170.41 39.03 o 9 13 0 8.94 14.77 23.36 o 11 13 0 15.47 37.40 108.35 o 13 13 0 72.76 61.07 83.76 o -12 14 0 8.83 54.49 125.58 o -10 14 0 832.00 724.95 130.51 o -8 14 0 541.49 412.37 33.56 o -6 14 0 18616.93 19561.84 386.70 o -4 14 0 2281.78 2270.81 46.91 o -2 14 0 11602.44 12135.15 283.18 o 0 14 0 20.64 24.62 10.45 o 2 14 0 11672.28 11243.14 295.49 o 4 14 0 2479.34 2240.11 110.84 o 6 14 0 17900.42 18678.21 815.07 o 8 14 0 632.16 512.93 125.58 o 10 14 0 869.78 833.42 125.58 o 12 14 0 4.31 -19.34 93.25 o -11 15 0 8.56 32.92 98.83 o -9 15 0 182.91 197.52 32.53 o -7 15 0 147.01 180.64 36.94 o -5 15 0 6.23 7.39 17.24 o -3 15 0 938.81 960.55 27.86 o -1 15 0 278.45 286.79 15.38 o 1 15 0 619.01 597.36 29.55 o 3 15 0 755.79 764.59 66.48 o 5 15 0 7.44 -19.00 23.64 o 7 15 0 263.56 284.22 132.97 o 9 15 0 96.43 17.73 60.27 o 11 15 0 5.38 -16.04 64.68 o -12 16 0 470.25 421.49 130.55 o -10 16 0 263.59 437.98 91.73 o -8 16 0 7746.91 8867.78 180.79 o -6 16 0 1799.67 1788.63 57.37 o -4 16 0 27581.15 29245.90 893.85 o -2 16 0 719.89 744.81 23.64 o 0 16 0 31346.49 33079.37 797.80 o 2 16 0 474.47 475.63 22.43 o 4 16 0 27958.53 28251.06 576.37 o 6 16 0 2043.48 1934.95 79.86 o 8 16 0 7770.09 7993.74 325.86 o 10 16 0 297.92 260.47 76.91 o 12 16 0 504.65 305.33 108.34 o -11 17 0 117.59 -4.92 82.74 o -9 17 0 173.21 193.00 63.79 o -7 17 0 33.09 37.92 30.35 o -5 17 0 518.76 613.57 44.32 o -3 17 0 1283.17 1347.95 113.25 o -1 17 0 569.41 579.72 32.94 o 1 17 0 1088.85 1078.59 42.60 o 3 17 0 2352.65 2367.68 65.08 o 5 17 0 1115.20 1072.36 61.56 o 7 17 0 68.00 21.21 44.87 o 9 17 0 216.60 135.89 62.68 o 11 17 0 82.60 -12.04 71.57 o -10 18 0 1123.50 1060.81 312.71 o -8 18 0 137.46 88.42 74.32 o -6 18 0 11230.28 12759.61 322.92 o -4 18 0 1017.74 1163.74 76.33 o -2 18 0 23306.56 24014.86 377.24 o 0 18 0 17.10 23.80 24.62 o 2 18 0 22115.92 22642.71 431.77 o 4 18 0 697.91 766.82 38.01 o 6 18 0 11485.99 11783.46 323.60 o 8 18 0 131.14 61.56 55.72 o 10 18 0 1259.59 1476.54 334.86 o -11 19 0 22.03 -78.77 78.77 o -9 19 0 103.40 93.72 55.39 o -7 19 0 93.92 124.32 53.28 o -5 19 0 46.10 30.31 24.62 o -3 19 0 1011.00 948.95 48.28 o -1 19 0 20.13 1.64 15.38 o 1 19 0 32.32 43.74 34.47 o 3 19 0 556.51 519.86 29.45 o 5 19 0 21.40 -25.14 54.17 o 7 19 0 205.69 172.82 54.17 o 9 19 0 60.41 20.58 40.06 o 11 19 0 47.76 68.75 98.49 o -10 20 0 5.10 58.26 66.37 o -8 20 0 1419.72 1460.86 91.03 o -6 20 0 4.95 26.47 25.34 o -4 20 0 9785.54 11116.41 250.73 o -2 20 0 634.59 609.31 40.42 o 0 20 0 33026.49 32978.47 1089.79 o 2 20 0 721.78 674.66 46.15 o 4 20 0 10531.76 10711.36 256.53 o 6 20 0 7.90 44.32 59.10 o 8 20 0 1516.78 1558.02 103.45 o 10 20 0 3.70 -9.37 53.22 o -9 21 0 28.32 5.63 55.12 o -7 21 0 25.77 21.10 32.01 o -5 21 0 40.85 6.89 54.17 o -3 21 0 812.26 851.71 45.46 o -1 21 0 1928.52 1861.51 152.71 o 1 21 0 3194.05 3191.37 81.61 o 3 21 0 1672.04 1609.36 66.45 o 5 21 0 74.42 59.61 32.94 o 7 21 0 28.03 120.23 43.58 o 9 21 0 43.96 0.00 55.51 o 11 21 0 4.01 26.79 71.32 o -10 22 0 26.96 244.57 194.53 o -8 22 0 74.18 32.94 56.63 o -6 22 0 1429.46 1194.81 147.74 o -4 22 0 22.81 -4.63 22.73 o -2 22 0 5489.58 6159.27 202.01 o 0 22 0 101.56 138.55 51.89 o 2 22 0 4897.58 5148.05 161.22 o 4 22 0 12.56 -78.79 78.79 o 6 22 0 1416.03 1229.22 72.14 o 8 22 0 53.94 76.83 65.56 o 10 22 0 35.60 24.63 67.11 o -9 23 0 19.21 1.44 78.80 o -7 23 0 174.39 164.05 64.02 o -5 23 0 34.96 78.15 27.86 o -3 23 0 231.75 329.23 45.96 o -1 23 0 1166.85 1264.99 268.37 o 1 23 0 1770.70 1835.31 93.46 o 3 23 0 106.61 78.80 54.17 o 5 23 0 37.31 34.47 78.80 o 7 23 0 380.66 247.37 91.11 o 9 23 0 10.41 44.88 105.88 o -8 24 0 208.73 192.75 128.04 o -6 24 0 1184.40 1528.79 58.18 o -4 24 0 633.88 629.02 96.03 o -2 24 0 72.07 94.63 32.01 o 0 24 0 2199.85 2541.21 256.10 o 2 24 0 37.36 61.07 30.35 o 4 24 0 809.92 646.38 105.88 o 6 24 0 1136.35 1226.39 80.49 o 8 24 0 143.53 196.99 63.34 o -9 25 0 29.00 -150.20 150.20 o -7 25 0 60.75 23.98 78.79 o -5 25 0 60.73 6.82 54.17 o -3 25 0 36.28 78.80 69.65 o -1 25 0 1207.04 1047.83 104.30 o 1 25 0 1305.67 1136.47 182.20 o 3 25 0 69.22 42.53 37.83 o 5 25 0 55.31 -49.24 64.02 o 7 25 0 96.21 122.86 59.55 o 9 25 0 63.74 39.79 85.19 o -8 26 0 40.51 37.96 87.99 o -6 26 0 248.89 235.97 130.50 o -4 26 0 264.00 298.17 75.67 o -2 26 0 275.66 143.61 113.27 o 0 26 0 15.29 7.49 42.60 o 2 26 0 146.77 72.89 40.74 o 4 26 0 278.65 325.03 88.65 o 6 26 0 219.94 138.18 103.42 o 8 26 0 62.09 44.32 60.87 o -7 27 0 59.11 -14.37 40.07 o -5 27 0 61.44 28.28 53.22 o -3 27 0 8.32 129.34 73.87 o -1 27 0 319.16 334.88 78.79 o 1 27 0 495.06 397.51 145.28 o 3 27 0 16.52 39.40 113.27 o 5 27 0 115.67 187.15 68.95 o 7 27 0 124.75 -8.56 61.56 o -6 28 0 170.89 138.65 67.30 o -4 28 0 94.22 78.17 77.43 o -2 28 0 28.89 34.47 128.05 o 0 28 0 312.38 141.35 81.78 o 2 28 0 32.28 118.19 113.27 o 4 28 0 120.18 46.25 79.87 o 6 28 0 114.86 -53.08 61.53 o -5 29 0 51.82 51.36 54.87 o -3 29 0 35.84 34.31 56.63 o -1 29 0 169.81 134.61 51.89 o 1 29 0 285.04 314.51 115.73 o 3 29 0 16.39 54.17 93.57 o 5 29 0 24.56 88.64 103.42 o -6 30 0 480.51 543.01 152.66 o -4 30 0 83.13 112.74 113.27 o -2 30 0 730.08 732.01 199.45 o 0 30 0 11.60 -32.01 60.71 o 2 30 0 758.84 728.99 95.59 o 4 30 0 83.71 -9.85 78.80 o 6 30 0 497.05 470.51 132.19 o -5 31 0 70.41 78.97 96.76 o -3 31 0 13.25 -13.30 60.71 o -1 31 0 43.26 15.21 57.98 o 1 31 0 24.97 -74.11 103.41 o 3 31 0 10.04 14.15 86.18 o 5 31 0 83.96 -73.87 73.87 o -2 32 0 4.69 129.80 78.80 o 0 32 0 1148.73 1473.64 194.53 o 2 32 0 2.17 -93.57 118.19 o -1 33 0 92.39 24.62 88.64 o 1 33 0 57.71 128.05 128.05 o -1 -33 1 11.19 4.92 108.34 o -4 -32 1 142.10 14.77 98.49 o -2 -32 1 701.55 586.04 93.57 o 0 -32 1 102.19 200.41 101.63 o 2 -32 1 532.42 375.34 78.07 o -5 -31 1 15.61 14.77 59.10 o -3 -31 1 30.31 83.72 103.42 o -1 -31 1 117.77 36.44 60.71 o 1 -31 1 74.34 82.01 76.66 o 3 -31 1 25.86 -14.78 45.46 o -6 -30 1 495.27 470.98 194.53 o -4 -30 1 663.01 728.86 162.52 o -2 -30 1 339.14 364.87 88.75 o 0 -30 1 1161.51 1290.24 179.73 o 2 -30 1 4.17 -65.12 65.12 o 4 -30 1 491.89 414.40 152.67 o -7 -29 1 104.41 36.83 105.89 o -5 -29 1 60.01 167.44 103.42 o -3 -29 1 138.93 142.82 73.87 o -1 -29 1 64.28 78.80 64.02 o 1 -29 1 126.55 88.29 68.32 o 3 -29 1 22.68 144.42 62.68 o 5 -29 1 0.81 -20.68 65.56 o -8 -28 1 56.97 -76.52 76.52 o -6 -28 1 318.07 203.63 76.52 o -4 -28 1 176.09 319.86 76.91 o -2 -28 1 2448.55 2557.39 120.53 o 0 -28 1 21.05 -1.45 54.44 o 2 -28 1 1974.91 1998.32 112.54 o 6 -28 1 389.08 370.47 93.57 o -9 -27 1 177.58 112.11 113.27 o -7 -27 1 104.00 267.83 135.43 o -5 -27 1 130.89 179.11 59.56 o -3 -27 1 111.94 34.47 78.80 o -1 -27 1 594.49 575.50 67.79 o 1 -27 1 409.93 418.60 64.02 o 3 -27 1 10.41 -39.52 66.25 o 5 -27 1 62.02 -54.54 81.24 o 7 -27 1 25.66 114.91 83.36 o -8 -26 1 724.03 711.30 101.63 o -6 -26 1 280.05 308.57 67.84 o -4 -26 1 1437.48 1315.94 98.82 o -2 -26 1 82.57 11.88 29.45 o 0 -26 1 2157.99 2323.92 91.86 o 2 -26 1 8.60 13.93 36.82 o 4 -26 1 1270.72 1617.96 89.92 o 6 -26 1 150.40 222.88 61.56 o -9 -25 1 89.66 56.56 83.73 o -7 -25 1 87.06 96.03 66.48 o -5 -25 1 146.11 32.09 83.72 o -3 -25 1 318.16 296.80 38.01 o -1 -25 1 539.19 341.91 140.36 o 1 -25 1 62.64 16.34 36.44 o 3 -25 1 45.30 -2.95 40.98 o 5 -25 1 109.12 141.58 50.68 o 7 -25 1 57.51 23.92 73.87 o -10 -24 1 111.52 -55.74 85.19 o -8 -24 1 57.81 11.19 37.83 o -6 -24 1 1326.03 1113.12 94.56 o -4 -24 1 1172.00 1258.56 56.29 o -2 -24 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