#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100294.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_2100294_Fobs loop_ _publ_author_name 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Three modulation patterns in four related [M(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures ; _journal_coeditor_code BM5026 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 675 _journal_page_last 688 _journal_volume 61 _journal_year 2005 _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 96.831 _cell_angle_gamma 90.000 _cell_length_a 14.7211 _cell_length_b 14.0767 _cell_length_c 26.1107 _exptl_crystal_F_000 2784.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bm5026k02168sup4.hkl _[local]_cod_data_source_block k02168 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k02168 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 587.20 _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 12.78 44.37 8.87 o 2 0 0 221183.11 184046.28 4055.21 o 3 0 0 7.34 35.49 8.87 o 4 0 0 25657.71 25289.61 337.19 o 5 0 0 42.28 26.62 17.75 o 6 0 0 79805.05 74307.10 1357.65 o 7 0 0 1597.16 1544.00 53.24 o 8 0 0 8594.97 8172.54 195.22 o 9 0 0 3263.13 3256.59 124.23 o 10 0 0 26742.75 27454.76 656.64 o 11 0 0 32.23 0.00 62.11 o 12 0 0 20871.95 22600.93 559.03 o 13 0 0 14.63 70.99 133.10 o 14 0 0 10224.11 9698.79 452.55 o 15 0 0 162.81 603.40 221.84 o 16 0 0 3168.99 3558.29 354.94 o 17 0 0 2.28 97.61 275.08 o 1 1 0 1.58 130.04 13.31 o 2 1 0 32715.36 32578.25 374.93 o 3 1 0 123.70 137.02 8.87 o 4 1 0 272.66 341.69 12.55 o 5 1 0 34.63 39.93 18.82 o 6 1 0 45148.33 43890.99 608.24 o 7 1 0 816.69 767.59 37.65 o 8 1 0 563.97 514.82 31.37 o 9 1 0 96.20 31.06 25.10 o 10 1 0 1695.17 1894.51 69.02 o 11 1 0 155.01 170.82 53.24 o 12 1 0 1051.24 1243.88 75.29 o 13 1 0 57.73 81.34 72.21 o 14 1 0 36.99 106.48 100.39 o 15 1 0 3.81 91.57 164.16 o 16 1 0 0.01 19.60 134.79 o 17 1 0 2.83 -103.64 165.48 o 0 2 0 286404.19 224376.56 9547.94 o 1 2 0 18.75 54.72 8.87 o 2 2 0 344798.00 280909.94 7737.73 o 3 2 0 158.50 142.53 12.55 o 4 2 0 63810.48 61592.43 787.04 o 5 2 0 39.94 39.04 17.75 o 6 2 0 104076.39 106105.78 1421.55 o 7 2 0 2380.31 2579.72 110.92 o 8 2 0 75339.30 76917.05 1008.10 o 9 2 0 746.43 718.98 57.68 o 10 2 0 7577.22 7702.88 152.86 o 11 2 0 26.19 50.28 39.68 o 12 2 0 8840.89 8750.73 244.02 o 13 2 0 5.75 -73.95 80.43 o 14 2 0 6085.81 6100.79 310.57 o 15 2 0 45.34 90.78 122.23 o 16 2 0 6230.12 6091.27 276.64 o 17 2 0 2.32 136.65 155.36 o 1 3 0 231.86 239.59 12.55 o 2 3 0 163732.78 155613.83 7036.72 o 3 3 0 100.71 93.38 12.55 o 4 3 0 10723.39 10466.05 150.20 o 5 3 0 372.48 370.87 31.06 o 6 3 0 22075.27 25138.95 1135.81 o 7 3 0 971.18 965.90 75.43 o 8 3 0 11184.61 10633.86 381.56 o 9 3 0 14.29 29.58 53.24 o 10 3 0 770.60 833.69 62.75 o 11 3 0 493.69 430.37 70.33 o 12 3 0 3035.02 2853.93 114.82 o 13 3 0 22.16 163.82 155.29 o 14 3 0 1086.00 988.52 128.67 o 15 3 0 7.09 -90.25 146.55 o 16 3 0 259.99 287.66 230.71 o 17 3 0 14.85 220.97 190.68 o 0 4 0 1092.15 1037.42 42.59 o 1 4 0 30.07 51.97 22.18 o 2 4 0 79410.68 73738.29 946.06 o 3 4 0 2.09 12.42 17.75 o 4 4 0 93295.20 88272.78 1254.77 o 5 4 0 1849.12 1877.61 43.92 o 6 4 0 32210.15 33918.11 499.03 o 7 4 0 1422.71 1453.26 52.40 o 8 4 0 78110.76 75895.38 1486.32 o 9 4 0 448.03 409.92 37.65 o 10 4 0 23463.38 23337.71 971.65 o 11 4 0 458.27 416.80 73.83 o 12 4 0 1463.08 1563.50 106.48 o 13 4 0 2.26 -68.13 93.52 o 14 4 0 7937.86 8815.70 239.65 o 15 4 0 4.18 199.44 131.32 o 16 4 0 3681.97 3318.37 292.83 o 1 5 0 11.15 22.18 22.18 o 2 5 0 1991.31 1881.23 37.65 o 3 5 0 181.74 169.29 48.80 o 4 5 0 1384.13 1245.23 53.24 o 5 5 0 968.68 1013.79 34.08 o 6 5 0 355.65 353.90 27.72 o 7 5 0 77.10 116.21 31.37 o 8 5 0 5094.69 5268.20 252.90 o 9 5 0 313.34 387.06 62.11 o 10 5 0 1140.58 1072.82 81.95 o 11 5 0 6.99 105.42 69.61 o 12 5 0 42.11 -8.87 73.83 o 13 5 0 15.39 141.98 97.61 o 14 5 0 5.88 126.18 104.63 o 15 5 0 4.60 -92.28 125.02 o 16 5 0 87.99 21.15 159.72 o 0 6 0 5204.85 4348.10 425.93 o 1 6 0 94.96 70.99 26.62 o 2 6 0 22573.43 22904.18 337.26 o 3 6 0 283.85 280.15 18.82 o 4 6 0 45498.41 44308.23 1095.88 o 5 6 0 646.72 632.78 29.53 o 6 6 0 53212.98 47774.24 1348.78 o 7 6 0 92.66 80.85 27.72 o 8 6 0 33962.39 33556.72 594.46 o 9 6 0 404.77 378.34 59.36 o 10 6 0 3398.60 3455.12 109.67 o 11 6 0 229.90 299.52 73.83 o 12 6 0 3921.20 4262.83 270.64 o 13 6 0 51.55 -21.00 91.63 o 14 6 0 6742.02 6869.90 223.14 o 15 6 0 10.32 77.05 119.58 o 16 6 0 2885.38 3246.19 279.52 o 1 7 0 77.55 57.68 25.10 o 2 7 0 3095.40 3296.70 173.03 o 3 7 0 197.37 198.23 53.24 o 4 7 0 5497.53 5295.91 292.83 o 5 7 0 110.83 136.43 21.30 o 6 7 0 559.36 665.80 34.08 o 7 7 0 124.74 140.50 36.10 o 8 7 0 53.52 42.89 52.40 o 9 7 0 260.75 234.75 68.17 o 10 7 0 2842.68 2883.22 136.12 o 11 7 0 53.63 11.16 93.52 o 12 7 0 25.97 -7.85 78.71 o 13 7 0 77.29 56.20 97.61 o 14 7 0 600.25 520.19 129.62 o 15 7 0 5.17 31.86 131.32 o 0 8 0 102019.63 96389.30 3576.04 o 1 8 0 168.59 185.62 39.93 o 2 8 0 57167.91 54496.11 790.99 o 3 8 0 1.68 -27.72 27.72 o 4 8 0 14245.27 13142.92 692.14 o 5 8 0 237.65 228.45 31.37 o 6 8 0 7278.52 7371.04 137.88 o 7 8 0 0.47 -37.62 37.62 o 8 8 0 4265.80 4302.14 283.95 o 9 8 0 0.08 -45.05 80.85 o 10 8 0 13907.62 13827.21 321.33 o 11 8 0 19.84 96.00 106.48 o 12 8 0 10866.96 10551.67 488.05 o 13 8 0 22.20 -60.03 101.77 o 14 8 0 2821.39 2781.58 217.40 o 15 8 0 13.50 -104.21 122.23 o 1 9 0 225.44 248.46 46.75 o 2 9 0 1377.64 1319.42 59.36 o 3 9 0 35.53 44.37 37.65 o 4 9 0 4898.25 4983.24 235.15 o 5 9 0 11.19 -5.92 48.80 o 6 9 0 1127.81 1174.72 85.19 o 7 9 0 139.54 81.73 57.41 o 8 9 0 534.26 367.16 93.17 o 9 9 0 9.14 -20.59 78.24 o 10 9 0 375.07 455.66 121.31 o 11 9 0 17.29 128.43 118.72 o 12 9 0 49.73 33.61 103.39 o 13 9 0 7.10 111.81 123.62 o 14 9 0 212.09 406.53 134.79 o 0 10 0 99976.39 100727.62 3243.28 o 1 10 0 3.05 41.24 53.06 o 2 10 0 19146.81 19581.49 661.08 o 3 10 0 0.56 -44.37 44.37 o 4 10 0 17370.13 17481.21 307.45 o 5 10 0 27.42 49.44 88.74 o 6 10 0 19094.76 19064.07 785.31 o 7 10 0 56.52 29.71 67.18 o 8 10 0 2456.13 2252.92 119.37 o 9 10 0 77.89 177.47 106.11 o 10 10 0 8628.91 8826.48 590.09 o 11 10 0 4.91 -32.69 114.82 o 12 10 0 10852.62 11756.44 625.58 o 13 10 0 2.79 -20.70 122.23 o 1 11 0 1199.41 1218.56 71.95 o 2 11 0 244.77 217.93 79.86 o 3 11 0 0.30 22.97 53.06 o 4 11 0 234.47 267.08 63.89 o 5 11 0 5.60 69.21 88.60 o 6 11 0 3200.44 3135.35 143.91 o 7 11 0 0.18 -10.85 97.61 o 8 11 0 626.98 530.67 121.27 o 9 11 0 1.07 -133.10 244.02 o 10 11 0 0.22 -134.36 134.36 o 11 11 0 0.68 -31.94 141.98 o 12 11 0 834.57 913.98 143.91 o 13 11 0 0.80 75.43 138.04 o 0 12 0 8942.17 9064.58 425.93 o 1 12 0 89.16 107.37 97.61 o 2 12 0 20541.52 20491.46 377.22 o 3 12 0 92.84 53.24 63.89 o 4 12 0 12688.59 13294.29 279.52 o 5 12 0 19.88 61.85 98.08 o 6 12 0 15827.98 17023.00 1473.01 o 7 12 0 76.10 -1.61 134.23 o 8 12 0 16247.37 15881.33 411.31 o 9 12 0 115.62 165.94 125.02 o 10 12 0 3836.41 3457.74 196.12 o 11 12 0 1.41 -12.34 123.10 o 12 12 0 2757.29 3369.65 328.32 o 1 13 0 536.68 375.02 87.17 o 2 13 0 205.26 63.53 78.24 o 3 13 0 62.27 175.42 84.30 o 4 13 0 325.26 265.55 84.53 o 5 13 0 11.68 -10.85 83.15 o 6 13 0 95.31 25.22 118.72 o 7 13 0 0.29 108.75 133.92 o 8 13 0 1337.79 1405.79 183.11 o 9 13 0 0.34 -124.74 124.74 o 10 13 0 0.32 102.77 149.10 o 0 14 0 2117.31 1752.13 197.43 o 1 14 0 139.18 13.57 104.47 o 2 14 0 12068.67 12134.69 616.71 o 3 14 0 104.94 152.82 102.05 o 4 14 0 17506.34 18291.78 409.13 o 5 14 0 5.98 8.01 90.03 o 6 14 0 6307.24 6279.20 275.23 o 7 14 0 0.80 40.31 185.02 o 8 14 0 5876.85 5529.92 359.38 o 9 14 0 4.38 -165.48 165.48 o 1 15 0 57.61 40.76 95.20 o 2 15 0 1007.21 1023.24 212.97 o 3 15 0 28.81 -108.60 108.60 o 4 15 0 166.84 -43.41 109.97 o 5 15 0 0.28 104.78 144.97 o 6 15 0 156.09 259.47 173.99 o 7 15 0 5.57 27.15 155.36 o 0 16 0 7093.46 7724.68 362.75 o 1 16 0 1.38 30.54 126.26 o 2 16 0 4429.23 4216.73 194.84 o 3 16 0 15.49 18.15 173.03 o 4 16 0 5453.27 5448.58 865.17 o 5 16 0 1.55 240.02 183.81 o -17 1 1 254.48 96.15 190.68 o -16 1 1 0.28 86.66 168.95 o -15 1 1 87.49 228.81 129.98 o -14 1 1 14.72 22.18 131.77 o -13 1 1 1815.32 1823.60 106.48 o -12 1 1 7.32 31.06 66.55 o -11 1 1 570.70 607.67 53.06 o -10 1 1 15.99 -10.49 34.08 o -9 1 1 3235.18 3318.73 75.29 o -8 1 1 74.22 77.89 27.72 o -7 1 1 703.33 782.41 44.37 o -6 1 1 16.22 10.65 14.77 o -5 1 1 156.78 168.60 12.55 o -4 1 1 0.35 -7.94 7.94 o -3 1 1 301.26 271.95 13.31 o -2 1 1 8.41 8.87 6.27 o -1 1 1 26.60 31.69 6.27 o 0 1 1 0.01 4.44 6.27 o 1 1 1 757.93 798.72 12.55 o 2 1 1 5.30 0.00 8.87 o 3 1 1 44.89 23.66 7.94 o 4 1 1 1.38 -13.31 13.31 o 5 1 1 10818.70 10832.83 341.63 o 6 1 1 100.93 135.72 26.62 o 7 1 1 3809.93 3843.40 78.24 o 8 1 1 16.85 52.26 27.72 o 9 1 1 7328.77 7543.25 155.29 o 10 1 1 2.96 17.75 37.65 o 11 1 1 2003.88 2148.70 71.95 o 12 1 1 38.56 115.36 62.11 o 13 1 1 1701.44 1690.00 100.42 o 14 1 1 149.44 242.97 131.32 o 15 1 1 71.81 88.19 146.10 o 16 1 1 42.82 135.51 150.20 o 17 1 1 456.75 810.83 261.77 o -17 2 1 12.09 -178.74 178.74 o -16 2 1 0.48 39.44 244.02 o -15 2 1 73.84 68.45 146.41 o -14 2 1 1.21 150.85 131.77 o -13 2 1 2.99 -81.95 81.95 o -12 2 1 0.59 103.40 75.43 o -11 2 1 6.79 29.35 37.62 o -10 2 1 2.43 0.00 44.37 o -9 2 1 1624.83 1690.64 88.74 o -8 2 1 30.78 19.01 22.18 o -7 2 1 2840.53 2918.91 59.36 o -6 2 1 71.52 70.99 18.82 o -5 2 1 0.51 -8.87 12.55 o -4 2 1 3.04 -4.44 12.55 o -3 2 1 78.52 75.69 12.55 o -2 2 1 4.81 4.44 6.27 o -1 2 1 104.51 102.24 6.27 o 0 2 1 20.90 31.69 6.27 o 1 2 1 2.23 17.75 13.31 o 2 2 1 31.07 40.33 8.87 o 3 2 1 475.05 552.45 35.49 o 4 2 1 1.12 -14.77 14.77 o 5 2 1 1385.96 1382.51 39.68 o 6 2 1 199.42 237.24 25.10 o 7 2 1 539.01 519.14 31.37 o 8 2 1 272.79 250.81 34.08 o 9 2 1 69.75 17.75 31.37 o 10 2 1 50.62 64.16 40.42 o 11 2 1 2826.29 2884.59 94.12 o 12 2 1 238.36 296.62 72.17 o 13 2 1 50.11 13.31 68.48 o 14 2 1 2.15 -44.37 115.36 o 15 2 1 323.55 489.49 133.92 o 16 2 1 8.13 92.63 176.77 o 17 2 1 26.01 91.65 198.15 o -17 3 1 491.50 393.39 169.06 o -16 3 1 6.50 -152.86 152.86 o -15 3 1 104.02 195.59 168.60 o -14 3 1 0.02 14.79 84.47 o -13 3 1 12.59 -69.61 69.61 o -12 3 1 21.81 -58.02 75.43 o -11 3 1 3376.53 3198.65 116.55 o -10 3 1 65.07 126.96 40.42 o -9 3 1 4821.67 5049.61 100.39 o -8 3 1 9.71 2.54 21.30 o -7 3 1 2831.55 3020.03 59.36 o -6 3 1 25.66 39.93 12.55 o -5 3 1 1.16 -14.20 14.77 o -4 3 1 11.81 22.18 22.18 o -3 3 1 2476.84 2311.57 43.92 o -2 3 1 29.02 31.06 13.31 o -1 3 1 498.12 455.73 31.06 o 0 3 1 0.96 0.00 12.55 o 1 3 1 1342.68 1415.34 25.10 o 2 3 1 50.24 60.75 13.31 o 3 3 1 551.39 559.03 18.82 o 4 3 1 92.51 100.53 22.83 o 5 3 1 1313.74 1305.83 40.42 o 6 3 1 7.03 -22.18 25.10 o 7 3 1 193.34 182.02 31.37 o 8 3 1 110.27 151.55 66.55 o 9 3 1 1589.89 1570.86 66.55 o 10 3 1 12.35 -44.30 44.30 o 11 3 1 682.46 717.18 106.48 o 12 3 1 3.44 -21.50 78.71 o 13 3 1 781.83 880.90 98.08 o 14 3 1 30.71 3.43 90.03 o 15 3 1 928.82 734.29 146.55 o 16 3 1 78.90 -161.97 161.97 o 17 3 1 204.09 211.84 386.00 o -16 4 1 0.41 362.51 187.62 o -15 4 1 92.06 150.26 141.07 o -14 4 1 12.00 158.11 96.72 o -13 4 1 6.32 93.32 97.61 o -12 4 1 9.16 22.53 75.25 o -11 4 1 96.37 155.63 70.58 o -10 4 1 2.76 28.52 38.78 o -9 4 1 202.09 143.12 35.49 o -8 4 1 53.25 78.59 21.30 o -7 4 1 912.70 1102.77 97.61 o -6 4 1 0.76 -4.44 18.82 o -5 4 1 5340.97 5677.47 221.84 o -4 4 1 12.72 -14.77 14.77 o -3 4 1 1293.78 1205.43 27.72 o -2 4 1 36.13 48.17 26.62 o -1 4 1 2526.43 2573.82 43.92 o 0 4 1 8.03 -8.87 12.55 o 1 4 1 98.41 118.09 17.75 o 2 4 1 1.59 -5.92 7.94 o 3 4 1 677.42 679.96 31.06 o 4 4 1 19.34 4.44 22.18 o 5 4 1 3298.16 3399.53 79.86 o 6 4 1 0.12 -39.93 39.93 o 7 4 1 1105.54 1260.29 50.89 o 8 4 1 11.13 -36.10 36.10 o 9 4 1 1389.81 1421.80 102.05 o 10 4 1 40.32 18.34 46.75 o 11 4 1 1421.27 1341.82 98.08 o 12 4 1 23.28 92.15 75.25 o 13 4 1 230.00 348.01 95.20 o 14 4 1 27.05 269.86 93.48 o 15 4 1 41.17 257.68 149.13 o 16 4 1 0.00 -61.54 194.21 o -16 5 1 2.69 94.15 178.72 o -15 5 1 742.26 609.06 248.46 o -14 5 1 0.07 -100.01 100.01 o -13 5 1 245.37 277.21 76.75 o -12 5 1 3.81 111.74 80.43 o -11 5 1 2861.04 2634.42 235.15 o -10 5 1 75.63 182.40 55.43 o -9 5 1 8826.25 8969.67 430.37 o -8 5 1 62.21 104.51 27.72 o -7 5 1 581.14 658.56 37.65 o -6 5 1 2.55 4.44 18.82 o -5 5 1 2992.33 3078.22 59.36 o -4 5 1 1.67 0.00 18.82 o -3 5 1 327.97 342.15 25.10 o -2 5 1 1.75 0.00 12.55 o -1 5 1 267.67 230.71 21.30 o 0 5 1 1.92 13.31 18.82 o 1 5 1 696.60 661.35 25.10 o 2 5 1 35.38 35.49 14.77 o 3 5 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