#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211790.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_2211790_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Thu\'ery, Pierre' _publ_section_title ; 2,2'-Iminobis(ethanaminium) (p-methyldihomooxacalix[4]arene)dioxouranium methanol disolvate monohydrate ; _journal_coeditor_code DN2099 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m59 _journal_page_last m61 _journal_volume 63 _journal_year 2007 _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 105.441 _cell_angle_gamma 90.000 _cell_length_a 11.9895 _cell_length_b 16.2079 _cell_length_c 21.2475 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file dn2099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 634.14 _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 16168.97 15462.11 310.15 o 4 0 0 3747.24 3893.44 103.38 o 6 0 0 43207.00 43253.79 682.33 o 8 0 0 8484.83 8816.58 227.44 o 10 0 0 710.33 696.81 124.06 o 12 0 0 6682.05 6870.90 289.48 o 14 0 0 5127.47 4819.76 330.83 o 1 1 0 17571.77 16345.01 392.86 o 2 1 0 16637.96 15146.86 211.62 o 3 1 0 13596.04 13398.46 190.23 o 4 1 0 58076.08 56502.63 577.38 o 5 1 0 6494.24 6335.03 108.93 o 6 1 0 2286.73 2052.15 73.10 o 7 1 0 1126.91 1225.35 73.10 o 8 1 0 2830.52 2793.08 94.19 o 9 1 0 9749.97 10044.82 196.97 o 10 1 0 7844.40 8066.24 439.38 o 11 1 0 5701.17 5887.80 175.75 o 12 1 0 5546.56 5061.07 167.66 o 13 1 0 796.45 627.54 155.08 o 14 1 0 143.47 112.51 123.63 o 0 2 0 23297.75 335.19 10704.38 o 1 2 0 104044.37 99930.97 1257.66 o 2 2 0 667.55 735.58 29.24 o 3 2 0 328.11 566.18 43.86 o 4 2 0 5499.48 5780.42 102.34 o 5 2 0 14506.56 13015.73 190.07 o 6 2 0 45.94 153.01 58.48 o 7 2 0 33143.91 33253.14 408.60 o 8 2 0 0.05 11.95 64.58 o 9 2 0 10844.25 11108.95 227.44 o 10 2 0 10.10 10.53 79.42 o 11 2 0 4824.58 4711.46 146.21 o 12 2 0 34.36 13.27 87.88 o 13 2 0 5877.03 5493.09 229.51 o 14 2 0 77.29 109.00 140.88 o 1 3 0 3041.35 3127.88 43.86 o 2 3 0 23057.47 21664.12 263.17 o 3 3 0 20366.07 19660.57 263.17 o 4 3 0 15319.38 14488.10 196.97 o 5 3 0 30343.62 29715.67 364.64 o 6 3 0 3287.22 3602.59 94.19 o 7 3 0 7.37 -22.97 64.58 o 8 3 0 4048.02 3982.71 108.93 o 9 3 0 23034.44 23535.89 350.90 o 10 3 0 6706.15 6543.95 160.83 o 11 3 0 9094.49 8878.61 223.45 o 12 3 0 3213.99 3303.34 138.32 o 13 3 0 161.58 224.34 116.97 o 0 4 0 402137.88 384050.78 13791.42 o 1 4 0 15103.55 14583.51 260.53 o 2 4 0 17345.78 16335.01 204.69 o 3 4 0 13619.77 14000.35 196.97 o 4 4 0 206.34 244.65 86.84 o 5 4 0 4811.60 5029.65 94.19 o 6 4 0 31884.86 30694.13 372.61 o 7 4 0 765.65 819.42 74.44 o 8 4 0 11369.98 11856.59 211.62 o 9 4 0 504.00 586.11 87.72 o 10 4 0 1034.64 1014.36 94.19 o 11 4 0 5.45 102.82 79.42 o 12 4 0 6567.80 6341.65 196.97 o 13 4 0 56.66 150.94 123.63 o 1 5 0 5492.02 5078.28 84.13 o 2 5 0 44552.86 43180.82 467.86 o 3 5 0 35689.35 33175.26 387.24 o 4 5 0 37459.75 35984.01 445.75 o 5 5 0 8313.01 7741.60 131.59 o 6 5 0 5693.87 5798.86 116.97 o 7 5 0 3904.29 3954.98 119.93 o 8 5 0 14281.41 14953.82 251.22 o 9 5 0 6114.50 6112.86 173.69 o 10 5 0 12831.95 12948.94 247.26 o 11 5 0 4158.74 4264.94 138.32 o 12 5 0 3919.79 3562.38 153.00 o 13 5 0 884.71 764.70 155.08 o 0 6 0 42.08 132.07 79.61 o 1 6 0 20480.86 18114.05 237.15 o 2 6 0 437.81 396.00 35.15 o 3 6 0 7835.66 7820.81 251.22 o 4 6 0 25.32 99.11 52.73 o 5 6 0 15013.73 14309.29 211.62 o 6 6 0 1049.89 1084.65 64.58 o 7 6 0 24905.38 25409.83 341.49 o 8 6 0 216.76 180.92 61.00 o 9 6 0 13682.34 14089.54 247.26 o 10 6 0 655.07 739.00 87.72 o 11 6 0 1315.74 1364.48 94.19 o 12 6 0 2.05 -55.83 120.96 o 13 6 0 5586.04 5564.56 282.24 o 1 7 0 371.69 252.87 63.06 o 2 7 0 1647.83 1566.10 53.19 o 3 7 0 19593.67 18322.90 810.53 o 4 7 0 32399.47 33002.41 524.16 o 5 7 0 11675.99 11210.52 167.66 o 6 7 0 7680.32 8128.72 153.00 o 7 7 0 324.18 290.81 58.48 o 8 7 0 4410.68 4454.89 116.97 o 9 7 0 13736.70 13750.51 240.91 o 10 7 0 7923.90 8305.67 182.32 o 11 7 0 5822.11 5858.76 182.32 o 12 7 0 1494.95 1635.23 137.50 o 13 7 0 783.31 543.69 138.32 o 0 8 0 24229.58 21923.52 412.90 o 1 8 0 604.79 639.06 42.39 o 2 8 0 11808.21 10786.76 163.89 o 3 8 0 69.01 12.82 34.41 o 4 8 0 75.90 74.44 35.15 o 5 8 0 623.61 666.65 57.90 o 6 8 0 24485.04 24865.85 418.71 o 7 8 0 271.15 315.84 130.26 o 8 8 0 15747.93 15823.81 320.49 o 9 8 0 0.25 189.19 116.82 o 10 8 0 1365.83 1385.06 87.72 o 11 8 0 1.06 -73.10 73.10 o 12 8 0 4196.58 4269.11 190.07 o 1 9 0 3903.23 3562.12 73.98 o 2 9 0 15980.63 15450.58 356.67 o 3 9 0 19278.25 18460.09 628.58 o 4 9 0 13662.60 14065.94 281.20 o 5 9 0 11821.43 12564.88 410.43 o 6 9 0 2855.15 3109.18 87.72 o 7 9 0 687.66 720.32 65.13 o 8 9 0 3976.82 4015.46 116.97 o 9 9 0 4761.37 5043.97 178.85 o 10 9 0 5902.48 5918.90 167.66 o 11 9 0 6035.44 5822.92 182.32 o 12 9 0 3236.39 2914.28 237.78 o 0 10 0 44.22 107.33 72.37 o 1 10 0 46950.57 46094.75 531.91 o 2 10 0 0.74 13.29 38.40 o 3 10 0 1948.69 1952.45 68.82 o 4 10 0 2673.21 2612.76 101.32 o 5 10 0 25486.08 26348.84 390.79 o 6 10 0 901.26 944.33 58.48 o 7 10 0 18195.30 19299.11 337.03 o 8 10 0 78.19 26.88 58.48 o 9 10 0 2588.09 1771.95 758.84 o 10 10 0 8.65 -46.52 73.10 o 11 10 0 128.69 228.48 73.10 o 12 10 0 204.31 273.38 167.66 o 1 11 0 1164.84 1221.69 53.19 o 2 11 0 4294.73 4234.72 106.38 o 3 11 0 13667.18 13627.48 212.76 o 4 11 0 13170.82 13564.54 288.44 o 5 11 0 1865.34 1820.81 84.77 o 6 11 0 8053.94 8353.33 199.53 o 7 11 0 1922.11 1931.96 181.96 o 8 11 0 2736.46 2964.89 94.19 o 9 11 0 3215.41 3257.92 108.93 o 10 11 0 5068.13 5211.98 153.00 o 11 11 0 3680.11 3342.91 414.57 o 0 12 0 29275.74 27876.43 720.59 o 1 12 0 198.82 256.89 38.40 o 2 12 0 16361.83 16595.84 284.31 o 3 12 0 94.37 60.55 38.40 o 4 12 0 1896.76 1876.91 156.11 o 5 12 0 586.96 586.47 36.99 o 6 12 0 17853.64 18400.39 582.05 o 7 12 0 466.25 355.07 49.62 o 8 12 0 7154.79 7952.48 307.05 o 9 12 0 0.88 54.79 43.86 o 10 12 0 881.20 873.82 95.11 o 11 12 0 167.28 299.65 164.47 o 1 13 0 3443.11 3485.82 83.74 o 2 13 0 9952.48 10130.67 261.56 o 3 13 0 7728.09 7920.88 226.41 o 4 13 0 6927.21 7157.56 143.62 o 5 13 0 5199.97 5098.92 275.00 o 6 13 0 5999.06 5608.38 495.21 o 7 13 0 724.97 568.06 40.37 o 8 13 0 2319.85 1939.75 197.46 o 9 13 0 2319.82 2289.98 205.73 o 10 13 0 3324.61 3354.30 193.75 o 0 14 0 766.24 758.57 154.04 o 1 14 0 28854.11 29579.80 404.96 o 2 14 0 29.81 30.42 49.62 o 3 14 0 355.57 341.68 38.40 o 4 14 0 120.47 88.22 39.29 o 5 14 0 11571.21 11983.55 760.91 o 6 14 0 61.35 53.24 106.38 o 7 14 0 9671.16 9954.20 852.92 o 8 14 0 106.27 -6.20 123.63 o 9 14 0 2556.78 2473.81 198.50 o 1 15 0 2809.08 2983.68 77.73 o 2 15 0 2735.42 2871.55 143.70 o 3 15 0 10449.48 10768.10 206.77 o 4 15 0 3316.84 3392.70 175.75 o 5 15 0 4680.31 4721.58 332.90 o 6 15 0 602.45 624.47 118.57 o 7 15 0 26.43 22.59 94.19 o 8 15 0 392.73 469.81 227.44 o 9 15 0 3562.59 3405.28 278.14 o 0 16 0 19838.26 20571.42 401.51 o 1 16 0 4.89 6.43 51.69 o 2 16 0 6918.73 6919.97 201.60 o 3 16 0 29.38 83.22 39.23 o 4 16 0 604.78 641.76 38.40 o 5 16 0 128.80 39.66 84.77 o 6 16 0 9361.79 9372.25 271.58 o 7 16 0 19.22 123.63 133.78 o 8 16 0 6112.18 6487.30 312.06 o 1 17 0 1003.89 1041.40 70.30 o 2 17 0 2263.36 2411.18 140.60 o 3 17 0 3855.22 3712.22 95.43 o 4 17 0 4984.06 4693.06 189.19 o 5 17 0 1376.74 1287.10 133.78 o 6 17 0 2331.71 2232.29 188.39 o 7 17 0 115.38 271.78 129.17 o 0 18 0 6.91 38.25 78.46 o 1 18 0 7534.27 6982.96 340.13 o 2 18 0 3.40 -7.86 83.74 o 3 18 0 702.99 752.33 57.01 o 4 18 0 317.90 415.74 108.93 o 5 18 0 2489.90 2476.78 172.04 o 1 19 0 1751.80 1684.80 180.92 o 2 19 0 2780.63 2521.05 125.02 o 3 19 0 5348.71 4971.83 261.56 o -13 0 1 3536.16 3680.47 248.12 o -11 0 1 365.99 498.31 124.06 o -9 0 1 10240.67 10853.25 289.48 o -7 0 1 56404.98 55936.94 827.07 o -5 0 1 24128.15 24305.57 392.86 o -3 0 1 40238.08 38374.07 578.95 o 3 0 1 12234.25 12755.52 248.12 o 5 0 1 45222.93 42668.64 661.66 o 7 0 1 16291.78 16243.69 330.83 o 9 0 1 44.26 121.99 103.38 o 11 0 1 9559.81 9602.30 310.15 o 13 0 1 6939.07 6277.48 330.83 o -14 1 1 519.62 437.31 146.21 o -13 1 1 1476.62 1523.11 138.32 o -12 1 1 9589.75 9452.67 392.86 o -11 1 1 2791.30 3157.77 184.02 o -10 1 1 1451.35 1688.40 118.89 o -9 1 1 2045.32 2037.84 145.77 o -8 1 1 1067.72 1022.79 73.10 o -7 1 1 602.16 725.05 73.10 o -6 1 1 5948.08 5594.32 108.93 o -5 1 1 23962.71 22789.84 284.82 o -4 1 1 21604.28 20497.41 263.17 o -3 1 1 43301.51 40702.09 445.75 o -2 1 1 14214.14 13755.96 196.97 o -1 1 1 812.62 135.66 342.20 o 1 1 1 39134.31 973.67 18803.48 o 2 1 1 69079.58 67415.04 723.61 o 3 1 1 72757.62 70761.37 730.60 o 4 1 1 23304.48 22079.47 270.19 o 5 1 1 672.28 577.41 54.79 o 6 1 1 314.07 218.66 64.10 o 7 1 1 675.52 506.68 58.48 o 8 1 1 8391.84 8678.37 167.66 o 9 1 1 14802.62 15485.31 261.96 o 10 1 1 3192.78 3312.51 123.63 o 11 1 1 8475.17 8623.41 285.34 o 12 1 1 3059.06 3005.05 138.32 o 13 1 1 1.18 208.84 155.08 o -14 2 1 4815.87 4328.80 247.26 o -13 2 1 77.40 16.13 108.93 o -12 2 1 1938.84 1824.92 240.88 o -11 2 1 62.32 183.39 94.19 o -10 2 1 4967.39 5373.20 146.21 o -9 2 1 0.53 -73.10 73.10 o -8 2 1 22466.24 23280.47 406.30 o -7 2 1 0.09 -11.49 110.62 o -6 2 1 16670.15 15461.95 219.31 o -5 2 1 12.48 -15.51 46.52 o -4 2 1 1614.41 1993.73 73.10 o -3 2 1 5741.06 6146.18 102.34 o -2 2 1 12183.61 11681.40 160.83 o -1 2 1 1735.83 1698.94 36.99 o 0 2 1 114744.33 108597.38 3119.10 o 1 2 1 580.53 481.80 44.46 o 2 2 1 28008.08 28060.97 320.66 o 3 2 1 15483.39 16560.44 217.85 o 4 2 1 10904.33 10463.85 153.00 o 5 2 1 318.66 358.55 43.86 o 6 2 1 34916.66 33953.69 400.28 o 7 2 1 0.06 2.07 58.48 o 8 2 1 10384.43 10544.34 273.97 o 9 2 1 820.57 821.60 117.86 o 10 2 1 4579.99 4846.66 146.21 o 11 2 1 149.09 260.36 84.13 o 12 2 1 13212.20 13507.06 305.99 o 13 2 1 96.57 66.17 116.97 o -14 3 1 56.72 150.40 156.54 o -13 3 1 2718.76 2235.23 146.21 o -12 3 1 6639.70 6274.91 178.84 o -11 3 1 2661.94 2839.35 123.63 o -10 3 1 5841.36 5947.54 207.80 o -9 3 1 646.35 755.52 95.11 o -8 3 1 1422.30 1393.06 133.37 o -7 3 1 2313.66 2410.64 108.55 o -6 3 1 8221.71 7791.01 138.32 o -5 3 1 20929.96 20081.41 263.17 o -4 3 1 16246.33 15146.97 204.69 o -3 3 1 119699.83 113994.70 1133.03 o -2 3 1 20960.74 21001.57 263.17 o -1 3 1 126.42 191.31 14.62 o 0 3 1 148.62 206.41 18.49 o 1 3 1 1402.27 1387.56 54.79 o 2 3 1 67930.29 66036.56 657.44 o 3 3 1 61837.32 58726.51 649.51 o 4 3 1 22042.22 21515.80 284.82 o 5 3 1 3011.28 2946.05 73.10 o 6 3 1 511.79 543.10 58.48 o 7 3 1 8483.85 8982.15 160.83 o 8 3 1 10522.31 10903.33 196.97 o 9 3 1 12261.59 12027.63 221.24 o 10 3 1 6510.36 6596.16 222.28 o 11 3 1 5968.42 6037.17 167.66 o 12 3 1 390.63 297.75 102.34 o 13 3 1 390.61 344.82 132.33 o -13 4 1 3370.08 3250.92 153.00 o -12 4 1 31.80 69.27 102.34 o -11 4 1 70.28 103.38 73.10 o -10 4 1 1713.68 1616.97 102.34 o -9 4 1 25138.05 25892.04 379.30 o -8 4 1 284.74 373.86 73.10 o -7 4 1 44138.29 45522.80 518.88 o -6 4 1 1605.89 1927.96 73.10 o -5 4 1 895.20 877.43 102.35 o -4 4 1 17408.14 18706.99 248.55 o -3 4 1 22409.37 21471.68 270.19 o -2 4 1 20460.62 19536.23 310.15 o -1 4 1 114245.77 107337.52 1043.46 o 0 4 1 623.68 922.52 64.10 o 1 4 1 39417.34 37214.32 416.33 o 2 4 1 5640.79 5664.73 87.72 o 3 4 1 296.91 343.33 29.24 o 4 4 1 9218.95 9089.93 146.21 o 5 4 1 25649.22 23994.74 299.46 o 6 4 1 1113.67 1181.61 58.48 o 7 4 1 24426.08 24354.97 390.79 o 8 4 1 340.30 369.32 73.10 o 9 4 1 687.30 743.24 73.10 o 10 4 1 657.96 672.26 95.11 o 11 4 1 7761.87 8148.53 437.31 o 12 4 1 656.30 668.51 108.93 o 13 4 1 7101.39 7345.19 263.17 o -13 5 1 689.33 573.78 108.93 o -12 5 1 8359.27 7711.28 444.55 o -11 5 1 5006.48 5204.72 153.01 o -10 5 1 2791.49 2951.83 123.63 o -9 5 1 10321.94 11222.12 396.99 o -8 5 1 552.72 568.18 124.06 o -7 5 1 1100.36 1128.42 73.10 o -6 5 1 11945.63 12080.50 190.07 o -5 5 1 28789.24 28351.41 343.35 o -4 5 1 19357.13 18611.43 247.26 o -3 5 1 21515.69 20737.50 432.15 o -2 5 1 3538.07 3529.61 58.48 o -1 5 1 138.15 207.47 37.22 o 0 5 1 20558.86 18726.02 308.08 o 1 5 1 46620.38 43645.07 472.80 o 2 5 1 41268.40 40393.75 431.12 o 3 5 1 32799.92 32497.93 364.64 o 4 5 1 11361.82 11380.85 272.93 o 5 5 1 5132.57 5172.01 174.72 o 6 5 1 504.97 684.80 58.48 o 7 5 1 544.71 588.15 64.58 o 8 5 1 17163.69 17342.54 270.19 o 9 5 1 25741.81 25924.35 417.67 o 10 5 1 7146.27 7142.06 178.85 o 11 5 1 5883.09 5752.71 209.87 o 12 5 1 2771.55 2500.64 137.50 o 13 5 1 276.71 286.03 129.17 o -13 6 1 0.85 -20.09 169.55 o -12 6 1 966.76 1111.74 118.89 o -11 6 1 112.29 179.89 79.42 o -10 6 1 6064.42 6070.75 160.83 o -9 6 1 1.46 -18.15 64.58 o -8 6 1 41946.70 43874.84 538.60 o -7 6 1 517.95 539.97 99.25 o -6 6 1 18115.06 18659.00 255.55 o -5 6 1 748.12 816.87 49.62 o -4 6 1 2066.35 2276.53 58.48 o -3 6 1 3991.62 4083.68 79.42 o -2 6 1 31540.81 30923.31 364.64 o -1 6 1 167.76 194.84 34.41 o 0 6 1 30674.54 27933.39 362.41 o 1 6 1 433.98 406.87 69.27 o 2 6 1 683.89 681.22 34.41 o 3 6 1 135.16 179.29 18.49 o 4 6 1 14577.12 13563.05 292.58 o 5 6 1 27.93 -4.14 34.41 o 6 6 1 38683.41 37892.83 467.18 o 7 6 1 524.72 660.39 64.58 o 8 6 1 15089.97 15016.76 461.09 o 9 6 1 1123.31 1132.25 87.72 o 10 6 1 1125.05 1191.08 135.43 o 11 6 1 137.06 43.80 155.08 o 12 6 1 5901.46 6160.58 420.77 o 13 6 1 169.79 40.32 104.42 o -13 7 1 740.81 546.13 123.63 o -12 7 1 5715.05 5700.78 178.84 o -11 7 1 5589.15 5572.92 207.80 o -10 7 1 6041.02 6144.40 160.83 o -9 7 1 2375.16 2273.29 94.19 o -8 7 1 509.09 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