#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012449.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_2012449_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; Barium(II)--2,4-dinitrophenolate--18-crown-6 at 183K ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m45 _journal_page_last m47 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.921 _cell_angle_gamma 90.000 _cell_length_a 7.2679 _cell_length_b 15.0351 _cell_length_c 13.3607 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file sk1500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk1500_183 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.50 _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+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 7608.00 7929.23 638.90 o 4 0 0 3278.70 3504.95 555.80 o 6 0 0 1814.56 1939.91 232.04 o 8 0 0 1393.56 1322.55 171.05 o 1 1 0 18258.82 17183.20 884.45 o 2 1 0 1868.58 1837.05 114.46 o 3 1 0 1696.04 1520.40 139.37 o 4 1 0 182.29 228.52 20.66 o 5 1 0 1948.30 2002.06 127.41 o 6 1 0 216.06 195.50 31.45 o 7 1 0 3296.10 3319.29 271.53 o 8 1 0 63.61 49.12 23.85 o 0 2 0 42953.76 45347.39 3051.90 o 1 2 0 263.58 239.77 16.62 o 2 2 0 26.33 47.42 9.66 o 3 2 0 6179.86 6359.90 369.56 o 4 2 0 9078.81 9738.01 553.53 o 5 2 0 370.19 410.81 31.56 o 6 2 0 4785.83 4810.73 383.49 o 7 2 0 43.35 21.11 18.87 o 8 2 0 1321.56 1364.51 124.52 o 3 3 0 8928.42 9539.05 551.27 o 4 3 0 148.71 169.29 24.71 o 5 3 0 4387.89 4376.14 254.41 o 6 3 0 8.67 5.89 16.51 o 7 3 0 5546.56 5075.62 405.49 o 8 3 0 53.33 54.98 25.65 o 0 4 0 3331.27 3104.02 177.46 o 2 4 0 10551.94 9664.66 501.57 o 4 4 0 8101.42 8096.61 469.75 o 5 4 0 2.75 6.51 11.22 o 6 4 0 3654.33 3296.63 221.99 o 7 4 0 109.17 98.98 26.63 o 8 4 0 174.98 194.16 37.50 o 1 5 0 13239.07 13592.87 700.88 o 2 5 0 3996.92 3619.47 208.13 o 3 5 0 2904.35 2661.16 164.25 o 4 5 0 16.27 17.27 10.81 o 5 5 0 2618.68 2612.64 198.66 o 6 5 0 73.85 67.07 17.25 o 7 5 0 2098.70 1898.41 163.22 o 8 5 0 4.46 8.41 19.88 o 0 6 0 7423.24 8547.03 481.32 o 1 6 0 1254.92 1352.64 82.94 o 2 6 0 8025.58 6869.72 448.73 o 3 6 0 4067.75 4433.60 261.04 o 4 6 0 5563.59 5220.01 420.34 o 5 6 0 452.74 432.00 39.36 o 6 6 0 1000.03 964.43 74.27 o 7 6 0 0.82 2.39 23.95 o 8 6 0 1502.50 1364.78 124.48 o 1 7 0 2425.73 2289.94 146.26 o 2 7 0 282.53 232.50 62.49 o 3 7 0 7308.49 7121.08 372.94 o 4 7 0 533.03 524.03 39.96 o 6 7 0 149.73 141.58 22.39 o 7 7 0 1253.41 1344.25 121.65 o 0 8 0 6011.72 6898.49 390.62 o 1 8 0 437.56 516.56 33.27 o 3 8 0 14.13 13.29 8.91 o 4 8 0 5145.98 4790.16 282.89 o 5 8 0 158.44 151.89 20.73 o 6 8 0 1171.94 1151.63 99.11 o 7 8 0 218.42 220.69 38.59 o 1 9 0 4129.67 4340.59 211.78 o 2 9 0 555.03 553.87 36.30 o 3 9 0 5623.38 4785.06 281.35 o 4 9 0 56.04 46.18 14.35 o 5 9 0 2699.75 2417.20 149.41 o 6 9 0 104.36 110.59 27.79 o 7 9 0 707.00 753.03 78.40 o 0 10 0 2303.85 2407.15 171.45 o 1 10 0 901.66 974.74 52.80 o 2 10 0 6295.20 5995.44 314.13 o 3 10 0 255.63 197.75 41.91 o 4 10 0 2506.42 2398.29 154.55 o 5 10 0 1219.90 1076.78 73.64 o 6 10 0 863.79 893.98 79.52 o 7 10 0 66.36 45.51 25.04 o 1 11 0 3888.53 4035.07 179.31 o 2 11 0 468.53 468.01 33.01 o 3 11 0 5505.79 4252.97 399.09 o 4 11 0 152.13 148.36 18.84 o 5 11 0 851.04 889.36 63.72 o 6 11 0 172.91 143.07 25.51 o 0 12 0 18.06 30.54 15.40 o 1 12 0 470.65 495.10 31.00 o 2 12 0 6576.60 6661.99 350.00 o 3 12 0 1050.33 966.26 104.62 o 5 12 0 292.30 301.09 30.91 o 6 12 0 736.18 721.69 77.88 o 1 13 0 1794.20 2014.65 100.86 o 2 13 0 425.25 456.09 33.73 o 3 13 0 5131.57 5177.71 314.32 o 4 13 0 6.41 7.58 13.23 o 5 13 0 1360.09 1291.57 103.18 o 1 14 0 512.78 513.21 62.86 o 2 14 0 2466.04 2541.05 231.15 o 3 14 0 103.50 106.06 23.99 o 4 14 0 2837.27 2008.24 510.34 o 5 14 0 17.25 22.79 19.62 o 1 15 0 1897.77 1935.90 182.67 o 2 15 0 273.65 250.87 59.24 o 3 15 0 2517.47 2464.63 226.21 o 4 15 0 54.38 46.53 25.95 o 0 16 0 5136.39 5206.02 645.04 o 1 16 0 262.63 258.88 59.97 o 2 16 0 1532.31 1616.95 158.24 o 3 16 0 61.81 58.03 26.28 o 1 17 0 4052.85 4213.10 375.15 o 2 17 0 136.92 143.30 35.93 o -7 0 1 1954.91 1841.48 222.82 o -5 0 1 6181.33 5651.14 459.38 o -3 0 1 504.34 407.39 34.72 o -1 0 1 13535.33 11848.29 695.34 o 3 0 1 15629.18 20242.87 1619.62 o 5 0 1 458.84 408.25 44.89 o 7 0 1 1701.41 1859.12 227.99 o -8 1 1 1107.68 1007.70 96.24 o -6 1 1 2773.40 2827.56 231.24 o -5 1 1 564.92 539.19 44.92 o -4 1 1 6231.05 6113.04 350.08 o -3 1 1 1.34 3.59 6.41 o -2 1 1 245.68 169.13 13.61 o -1 1 1 85.75 76.87 6.12 o 0 1 1 8534.84 7816.52 366.26 o 1 1 1 428.55 394.55 40.35 o 2 1 1 95791.63 100893.66 7677.13 o 3 1 1 1.03 0.51 8.70 o 4 1 1 125.78 243.15 22.29 o 5 1 1 323.92 323.29 31.52 o 6 1 1 3553.76 3972.88 265.94 o 7 1 1 260.12 271.74 39.69 o 8 1 1 1842.60 1772.77 156.67 o -8 2 1 12.72 10.55 17.75 o -7 2 1 2559.86 2471.24 206.33 o -6 2 1 11.54 7.74 14.93 o -5 2 1 6861.84 6638.65 380.54 o -4 2 1 94.59 88.47 11.49 o -3 2 1 8729.79 9649.60 556.57 o -2 2 1 916.67 896.33 56.28 o 0 2 1 378.79 313.33 22.85 o 1 2 1 3240.15 3175.23 208.66 o 3 2 1 9157.46 9222.69 598.63 o 4 2 1 1545.03 1762.37 145.98 o 5 2 1 857.70 859.14 57.21 o 6 2 1 4.89 11.25 12.81 o 7 2 1 4097.19 4005.43 324.49 o 8 2 1 130.19 129.75 35.89 o -8 3 1 870.60 825.04 95.45 o -6 3 1 1853.13 1847.27 156.33 o -5 3 1 17.90 18.96 9.71 o -4 3 1 9134.83 9314.50 538.49 o -3 3 1 87.63 101.62 14.22 o -2 3 1 19265.38 19679.29 1010.57 o -1 3 1 927.08 788.07 52.33 o 0 3 1 50.68 69.05 6.72 o 1 3 1 613.05 467.85 52.04 o 2 3 1 18654.51 18660.73 1069.61 o 3 3 1 0.00 7.00 10.81 o 4 3 1 1499.28 1452.82 102.47 o 5 3 1 179.71 216.39 21.87 o 6 3 1 7024.21 6695.63 440.01 o 7 3 1 2.68 11.41 19.15 o 8 3 1 1022.31 949.52 94.08 o -8 4 1 1.90 9.30 19.52 o -7 4 1 1632.02 1516.48 133.40 o -5 4 1 4645.14 4775.61 281.91 o -4 4 1 651.29 685.23 47.83 o -3 4 1 4632.17 4701.08 274.89 o -2 4 1 471.19 374.30 60.40 o -1 4 1 15113.17 14287.73 736.56 o 0 4 1 221.63 257.34 15.16 o 1 4 1 7975.35 7183.63 371.80 o 2 4 1 1674.10 1609.88 98.11 o 3 4 1 5291.40 5324.44 348.78 o 4 4 1 224.97 235.67 24.84 o 5 4 1 2242.55 2139.06 147.46 o 6 4 1 0.38 -1.02 13.94 o 7 4 1 2981.16 2766.64 229.65 o 8 4 1 88.89 82.06 27.38 o -8 5 1 530.82 510.27 59.02 o -7 5 1 310.28 303.95 41.99 o -6 5 1 1718.47 1594.67 119.55 o -5 5 1 1133.84 1108.82 73.07 o -4 5 1 2462.40 2452.35 148.14 o -2 5 1 13805.95 9740.65 1381.67 o -1 5 1 3361.07 3187.60 182.42 o 1 5 1 103.87 97.54 10.95 o 2 5 1 1804.33 1644.98 90.52 o 3 5 1 1330.88 1413.03 88.15 o 4 5 1 7345.99 6119.93 569.41 o 5 5 1 203.74 184.58 23.89 o 6 5 1 3502.01 3308.98 223.70 o 8 5 1 631.56 666.45 74.68 o -8 6 1 78.32 73.16 26.47 o -7 6 1 1626.05 1593.88 140.60 o -6 6 1 114.37 125.03 21.10 o -5 6 1 2583.19 2528.62 153.99 o -4 6 1 1585.06 1625.64 101.84 o -3 6 1 6597.15 6266.38 327.63 o -2 6 1 55.80 61.82 10.09 o -1 6 1 6541.14 4371.08 748.49 o 0 6 1 1249.78 980.54 146.47 o 1 6 1 2949.23 2576.73 213.05 o 2 6 1 3165.89 2447.55 438.05 o 3 6 1 5437.72 5072.77 296.73 o 4 6 1 152.54 146.45 20.16 o 6 6 1 5.45 5.79 12.73 o 7 6 1 1710.55 1830.28 159.02 o 8 6 1 12.26 15.75 21.82 o -7 7 1 120.20 133.79 29.58 o -6 7 1 2238.54 2160.52 168.52 o -5 7 1 648.73 701.72 50.88 o -4 7 1 3886.90 4124.44 244.05 o -3 7 1 34.09 36.29 9.71 o -2 7 1 4118.84 4062.14 215.32 o -1 7 1 58.35 38.24 11.71 o 0 7 1 10400.25 12209.05 528.22 o 2 7 1 3186.67 2709.14 340.41 o 3 7 1 20.32 21.44 10.49 o 4 7 1 5177.02 4963.68 291.79 o 5 7 1 113.07 114.72 20.55 o 6 7 1 2044.26 1777.43 126.88 o 7 7 1 14.54 17.59 20.43 o -7 8 1 1782.58 1752.27 153.28 o -6 8 1 53.66 51.70 16.17 o -4 8 1 496.11 510.04 40.11 o -3 8 1 8676.20 6304.61 1080.45 o -2 8 1 547.04 551.68 35.48 o -1 8 1 3916.54 3871.20 189.13 o 0 8 1 180.30 189.64 14.09 o 1 8 1 3900.75 3459.41 225.49 o 2 8 1 8.29 8.43 8.13 o 3 8 1 5062.10 4813.62 254.32 o 4 8 1 21.91 15.33 11.76 o 5 8 1 4604.37 4144.19 278.32 o 6 8 1 22.74 8.25 13.35 o 7 8 1 910.40 941.44 92.79 o -7 9 1 3.31 -0.80 24.35 o -6 9 1 3826.91 3774.19 279.04 o -5 9 1 50.87 45.82 15.23 o -4 9 1 1188.44 1104.87 65.96 o -3 9 1 914.96 910.43 55.11 o -2 9 1 3942.52 3791.59 202.01 o -1 9 1 32.75 32.81 8.74 o 0 9 1 6724.71 7595.58 330.33 o 1 9 1 73.58 88.20 12.60 o 2 9 1 5242.39 4279.05 442.71 o 3 9 1 130.44 111.19 14.76 o 4 9 1 3205.96 3082.39 186.31 o 5 9 1 145.15 108.38 20.86 o 6 9 1 2552.32 2399.76 167.46 o 7 9 1 33.85 43.00 24.21 o -7 10 1 1912.84 2033.88 176.71 o -6 10 1 4.41 6.00 16.40 o -5 10 1 1624.24 1662.54 107.13 o -4 10 1 83.44 70.37 18.53 o -3 10 1 2304.43 1984.29 110.24 o -2 10 1 177.17 152.10 38.23 o -1 10 1 5043.89 5068.54 246.07 o 0 10 1 395.86 437.84 25.41 o 1 10 1 4440.86 4823.04 212.78 o 2 10 1 260.44 228.91 50.50 o 4 10 1 209.35 191.30 22.72 o 5 10 1 5584.30 5684.96 431.36 o 6 10 1 28.10 28.27 17.61 o 7 10 1 396.37 409.46 53.49 o -6 11 1 1980.91 1953.31 138.09 o -5 11 1 1.19 8.51 20.28 o -4 11 1 817.07 741.77 48.17 o -3 11 1 1392.09 1340.14 78.35 o -2 11 1 9511.76 9114.82 475.65 o -1 11 1 2542.76 2793.20 126.44 o 0 11 1 1289.19 1296.09 69.06 o 1 11 1 137.68 165.20 15.83 o 2 11 1 1570.92 1468.16 83.78 o 3 11 1 9.40 16.79 10.68 o 4 11 1 4153.24 3895.37 233.39 o 5 11 1 503.09 561.42 50.62 o 6 11 1 1674.56 1607.78 193.01 o -6 12 1 1.70 10.92 16.57 o -5 12 1 1813.90 1616.62 139.95 o -4 12 1 146.03 131.15 17.96 o -3 12 1 1075.01 997.44 60.62 o -2 12 1 1042.96 998.34 60.54 o -1 12 1 9825.97 10738.07 497.00 o 0 12 1 337.64 381.58 32.13 o 1 12 1 2804.32 2848.04 128.83 o 2 12 1 46.17 47.62 12.74 o 4 12 1 283.08 276.01 40.36 o 5 12 1 3903.96 3765.37 319.56 o 6 12 1 9.73 5.48 22.42 o -5 13 1 61.08 53.87 21.09 o -4 13 1 1982.30 2064.92 117.13 o -3 13 1 556.14 415.00 93.36 o -2 13 1 7268.53 6326.73 378.46 o -1 13 1 1550.22 1723.38 96.66 o 0 13 1 2936.02 3096.44 192.10 o 1 13 1 1759.19 1889.15 138.12 o 2 13 1 228.40 237.10 26.58 o 3 13 1 372.98 361.08 33.77 o 4 13 1 3815.16 3488.45 297.45 o 5 13 1 78.60 60.78 26.63 o -5 14 1 2445.74 2130.67 204.74 o -4 14 1 203.96 209.20 31.99 o -3 14 1 913.83 965.24 82.54 o -2 14 1 398.84 407.50 44.11 o -1 14 1 4924.71 4829.69 421.10 o 0 14 1 15.43 16.56 17.45 o 1 14 1 1827.50 1858.05 137.62 o 2 14 1 15.93 13.39 16.28 o 3 14 1 1262.35 1265.24 98.42 o 4 14 1 17.33 29.21 18.70 o 5 14 1 3328.84 3141.69 272.03 o -4 15 1 2064.50 1922.86 186.76 o -3 15 1 33.63 47.11 20.53 o -2 15 1 1027.99 976.92 103.25 o -1 15 1 59.45 64.17 27.32 o 0 15 1 1835.90 1802.22 171.34 o 1 15 1 75.80 90.76 39.99 o 2 15 1 1585.10 1601.89 154.78 o 3 15 1 38.24 39.61 24.34 o 4 15 1 1959.88 1814.63 175.06 o -3 16 1 1012.80 992.06 105.23 o -2 16 1 58.73 53.61 25.88 o -1 16 1 1741.67 1858.83 178.15 o 0 16 1 121.55 128.55 34.48 o 1 16 1 2940.20 3131.52 284.68 o 2 16 1 93.95 84.85 30.93 o 3 16 1 2382.65 2226.51 207.76 o -2 17 1 1274.90 1212.92 125.11 o -1 17 1 105.06 111.97 34.26 o 0 17 1 2536.70 2497.35 230.49 o 1 17 1 28.74 48.12 28.21 o 2 17 1 3701.97 3577.80 322.63 o -6 0 2 2382.56 2475.31 289.86 o -4 0 2 8144.49 8139.78 554.84 o -2 0 2 2304.18 2134.56 134.86 o 2 0 2 2628.48 2325.46 193.79 o 4 0 2 29540.85 39476.44 3154.54 o 6 0 2 13.58 10.82 17.26 o 8 0 2 3201.70 3267.89 384.76 o -8 1 2 13.42 7.31 16.69 o -7 1 2 1575.28 1524.13 133.83 o -5 1 2 4554.58 4324.14 286.14 o -4 1 2 285.18 289.95 21.13 o -3 1 2 14632.50 14869.57 774.69 o -2 1 2 3580.10 3384.66 214.15 o 0 1 2 885.85 780.70 47.28 o 1 1 2 134.31 143.95 15.44 o 2 1 2 82.19 75.85 12.60 o 4 1 2 817.05 957.89 62.74 o 5 1 2 3198.82 3588.09 211.43 o 6 1 2 6.12 2.36 21.92 o 7 1 2 812.78 1006.20 99.38 o 8 1 2 62.85 65.80 28.15 o -8 2 2 2152.28 2172.49 186.57 o -7 2 2 147.23 135.94 27.59 o -6 2 2 2004.40 1888.51 159.32 o -5 2 2 0.92 -0.18 24.96 o -4 2 2 7293.42 7425.72 353.36 o -3 2 2 0.39 9.30 8.47 o -2 2 2 1848.06 1651.96 76.55 o -1 2 2 2991.02 2542.16 131.49 o 0 2 2 4137.57 3536.69 179.87 o 1 2 2 442.67 418.34 44.39 o 2 2 2 7955.65 7201.04 467.40 o 3 2 2 57.94 66.62 16.56 o 4 2 2 12639.20 15674.13 888.55 o 5 2 2 422.30 462.31 35.86 o 6 2 2 1117.01 1214.29 79.52 o 7 2 2 279.64 252.59 38.94 o 8 2 2 1917.37 1942.59 170.40 o -8 3 2 76.51 59.22 25.50 o -7 3 2 2978.57 2681.63 222.09 o -6 3 2 291.85 295.48 38.39 o -5 3 2 2591.74 2645.96 159.93 o -4 3 2 114.19 130.14 12.09 o -3 3 2 9443.02 9988.67 517.70 o -1 3 2 649.66 645.93 34.82 o 0 3 2 402.37 351.50 25.88 o 1 3 2 25393.26 27317.86 1750.63 o 2 3 2 5.78 16.27 9.55 o 3 3 2 6365.38 6638.16 433.31 o 5 3 2 3877.38 4454.30 260.58 o 6 3 2 1433.79 1400.68 102.17 o 7 3 2 642.73 697.10 72.47 o 8 3 2 0.43 27.72 32.58 o -8 4 2 1947.40 1710.41 149.41 o -7 4 2 5.14 4.50 24.89 o -6 4 2 896.41 927.65 73.96 o -5 4 2 92.78 105.65 16.58 o -4 4 2 2069.13 2018.35 123.72 o -3 4 2 42.34 36.33 10.77 o -1 4 2 1459.88 1361.74 99.29 o 0 4 2 20692.28 19787.61 917.72 o 1 4 2 215.39 199.67 17.57 o 2 4 2 4080.24 4427.27 291.48 o 3 4 2 77.32 90.49 15.19 o 4 4 2 3423.03 3544.84 244.38 o 5 4 2 80.05 90.95 17.88 o 6 4 2 5338.01 5390.47 357.43 o 7 4 2 613.13 603.52 65.95 o 8 4 2 667.13 729.80 77.85 o -8 5 2 37.95 41.03 22.84 o -7 5 2 2313.06 2501.06 210.17 o -6 5 2 446.28 422.38 41.77 o -5 5 2 1887.44 1870.54 116.78 o -4 5 2 92.67 121.56 16.81 o -3 5 2 6859.09 7319.56 381.79 o -2 5 2 3124.54 3148.09 167.19 o -1 5 2 18824.32 18982.06 977.35 o 0 5 2 2804.09 2837.54 126.94 o 1 5 2 6256.44 5716.44 327.44 o 2 5 2 1268.29 1441.94 100.34 o 3 5 2 1961.28 1742.82 120.23 o 4 5 2 110.96 129.78 19.23 o 6 5 2 23.13 16.41 14.63 o 7 5 2 1214.94 1235.23 113.26 o 8 5 2 0.39 -2.72 25.80 o -8 6 2 1450.54 1505.68 136.29 o -7 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