#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180813 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014466.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_2014466_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Thu\'ery, Pierre' _publ_section_title ; {2,6-Bis[(dimethylamino)methyl]pyridine-\k^3^N}(2,2-methylenediphenolato-\k^2^O,O')dioxouranium(VI) acetone solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m584 _journal_page_last m586 _journal_volume 60 _journal_year 2004 _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 109.691 _cell_angle_gamma 90.000 _cell_length_a 14.5787 _cell_length_b 11.7099 _cell_length_c 16.7701 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file fg1769Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.64 _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 2 0 0 134451.11 131969.91 15586.63 o 3 0 0 23088.41 23616.64 1380.11 o 4 0 0 52145.86 49647.99 3107.51 o 5 0 0 33048.54 33958.79 2118.59 o 6 0 0 10220.59 9101.58 717.42 o 7 0 0 34970.49 35241.07 2661.05 o 8 0 0 124.92 408.80 261.93 o 9 0 0 37207.36 37214.96 1668.85 o 10 0 0 14417.26 14738.89 1407.01 o 11 0 0 30012.61 33025.25 2195.07 o 12 0 0 13159.00 13034.58 949.62 o 13 0 0 6874.29 8219.12 901.15 o 14 0 0 14330.95 13787.74 1201.03 o 15 0 0 1036.40 842.65 258.05 o 16 0 0 6725.36 5952.74 790.08 o 1 1 0 48584.37 680.99 24289.68 o 2 1 0 86.28 173.90 101.33 o 3 1 0 4660.30 4599.52 251.08 o 4 1 0 4873.30 4925.41 243.39 o 5 1 0 2802.25 3237.56 330.38 o 6 1 0 5785.90 5890.29 308.40 o 7 1 0 55.99 67.23 152.00 o 8 1 0 1884.14 1844.52 193.92 o 9 1 0 2510.60 2904.62 254.02 o 10 1 0 10175.32 10707.51 491.05 o 11 1 0 426.96 269.01 171.76 o 12 1 0 6332.55 7044.00 400.19 o 13 1 0 1644.13 2082.04 367.56 o 14 1 0 1387.24 1374.62 220.62 o 15 1 0 2302.95 2135.52 513.14 o 16 1 0 169.65 214.82 198.36 o 0 2 0 31806.60 30202.94 2546.45 o 1 2 0 11469.02 10961.45 532.78 o 2 2 0 41892.08 42620.50 1948.88 o 3 2 0 3656.22 4164.27 240.13 o 4 2 0 21641.49 23083.11 1104.37 o 5 2 0 20332.14 20922.46 980.98 o 6 2 0 3853.11 4181.64 256.61 o 7 2 0 25446.82 25256.49 861.80 o 8 2 0 407.20 288.04 177.30 o 9 2 0 18376.62 17872.71 758.67 o 10 2 0 2750.99 3280.72 327.91 o 11 2 0 4183.97 4798.07 366.24 o 12 2 0 4217.63 3991.00 348.89 o 13 2 0 2102.80 2063.67 240.70 o 14 2 0 4116.46 4577.37 337.11 o 15 2 0 294.89 -2.92 205.47 o 16 2 0 3319.72 3211.67 487.05 o 1 3 0 2750.90 2723.67 132.70 o 2 3 0 5317.75 5319.69 232.53 o 3 3 0 47545.77 46328.59 1992.90 o 4 3 0 29338.90 29066.04 1193.86 o 5 3 0 22941.53 23875.54 906.64 o 6 3 0 37970.58 37668.30 1463.22 o 7 3 0 2786.21 2748.20 244.06 o 8 3 0 40080.33 38517.92 1205.03 o 9 3 0 1150.45 1124.80 246.73 o 10 3 0 28259.69 29136.30 1075.54 o 11 3 0 696.43 1128.44 203.83 o 12 3 0 14483.43 14333.54 755.79 o 13 3 0 6586.42 6491.63 459.51 o 14 3 0 5526.28 5766.22 342.10 o 15 3 0 7666.93 7501.23 398.74 o 16 3 0 185.58 111.64 213.73 o 0 4 0 22095.11 23034.00 1237.01 o 1 4 0 7481.14 7910.75 291.47 o 2 4 0 5892.72 5694.41 263.04 o 3 4 0 4448.07 4579.06 251.40 o 4 4 0 2572.27 2889.74 186.40 o 5 4 0 1408.79 1404.58 138.19 o 6 4 0 1677.90 1721.65 182.55 o 7 4 0 4896.37 5057.56 492.88 o 8 4 0 4702.13 4035.39 225.56 o 9 4 0 3507.33 3041.21 439.10 o 10 4 0 380.59 450.97 264.51 o 11 4 0 1956.55 2135.53 226.35 o 12 4 0 1566.35 1353.93 190.88 o 13 4 0 49.29 -24.71 165.04 o 14 4 0 921.40 1124.65 196.05 o 15 4 0 80.64 461.20 204.34 o 16 4 0 746.79 1297.51 363.49 o 1 5 0 6359.50 5411.28 356.47 o 2 5 0 413.45 541.94 123.95 o 3 5 0 13299.30 13911.17 567.16 o 4 5 0 10175.04 10033.78 321.46 o 5 5 0 9751.92 10050.97 368.34 o 6 5 0 13255.39 14138.75 473.59 o 7 5 0 142.56 209.24 136.94 o 8 5 0 8130.42 8191.49 398.01 o 9 5 0 22.50 307.27 180.15 o 10 5 0 12132.06 11509.97 529.11 o 11 5 0 62.35 -54.09 177.78 o 12 5 0 5446.32 6090.66 640.95 o 13 5 0 2884.12 2825.32 353.62 o 14 5 0 1818.60 1991.47 424.49 o 15 5 0 4357.35 4101.48 306.63 o 0 6 0 80949.98 79859.91 4075.96 o 1 6 0 1125.59 1174.18 88.89 o 2 6 0 43664.11 43979.21 1501.35 o 3 6 0 19791.26 19236.92 657.82 o 4 6 0 23603.75 23454.24 893.78 o 5 6 0 22928.74 23251.98 1037.06 o 6 6 0 12554.70 12449.61 487.11 o 7 6 0 29187.47 28333.35 875.05 o 8 6 0 263.25 496.64 130.79 o 9 6 0 18497.99 18767.53 707.08 o 10 6 0 3331.94 3331.75 302.99 o 11 6 0 11813.52 11963.00 683.37 o 12 6 0 6076.17 5976.96 389.32 o 13 6 0 2952.87 3036.46 297.31 o 14 6 0 12388.80 12580.56 699.89 o 15 6 0 1666.37 1586.69 242.60 o 1 7 0 5385.31 5064.86 214.98 o 2 7 0 186.27 277.87 71.07 o 3 7 0 2603.33 2571.78 148.71 o 4 7 0 1748.90 1980.24 148.36 o 5 7 0 2128.59 2125.47 189.48 o 6 7 0 2181.26 1991.89 190.82 o 7 7 0 6.05 38.74 144.54 o 8 7 0 960.22 930.82 173.57 o 9 7 0 1606.24 1385.99 191.50 o 10 7 0 664.16 944.53 191.79 o 11 7 0 63.59 39.58 159.06 o 12 7 0 1583.95 1957.60 230.70 o 13 7 0 838.11 942.34 205.47 o 14 7 0 429.39 210.79 189.23 o 0 8 0 16082.27 15451.67 820.09 o 1 8 0 126.01 71.01 88.07 o 2 8 0 15228.25 14575.77 556.20 o 3 8 0 10361.68 9705.87 383.10 o 4 8 0 8791.60 8654.06 413.89 o 5 8 0 10419.10 10118.82 396.38 o 6 8 0 7088.77 7257.73 495.21 o 7 8 0 19975.01 19674.54 761.75 o 8 8 0 37.53 -65.41 120.89 o 9 8 0 9212.80 9410.95 456.39 o 10 8 0 1891.39 1365.26 228.83 o 11 8 0 2779.09 2879.64 274.26 o 12 8 0 3515.85 3499.76 272.60 o 13 8 0 1455.43 1405.29 244.78 o 1 9 0 11194.45 11118.59 430.08 o 2 9 0 2154.22 2364.64 205.20 o 3 9 0 13973.94 14672.41 651.00 o 4 9 0 13278.66 12808.73 450.82 o 5 9 0 9443.65 9472.40 466.37 o 6 9 0 25684.41 23668.74 995.11 o 7 9 0 1706.67 1877.89 165.06 o 8 9 0 18646.49 19902.41 876.38 o 9 9 0 53.77 173.46 175.38 o 10 9 0 9408.80 10303.21 541.36 o 11 9 0 629.91 647.32 223.85 o 12 9 0 6716.73 7131.49 429.09 o 0 10 0 64.47 -44.82 104.04 o 1 10 0 17.81 85.87 63.46 o 2 10 0 242.10 444.72 87.60 o 3 10 0 641.95 718.57 106.16 o 4 10 0 1074.60 1026.74 130.00 o 5 10 0 303.86 220.26 175.47 o 6 10 0 2.69 50.07 97.13 o 7 10 0 2775.56 2395.94 262.74 o 8 10 0 1.02 131.26 133.43 o 9 10 0 508.10 625.02 176.35 o 10 10 0 2.61 -14.76 160.46 o 11 10 0 90.08 292.31 166.34 o 1 11 0 11872.13 12464.93 523.49 o 2 11 0 239.42 380.81 79.12 o 3 11 0 5810.49 5765.48 303.72 o 4 11 0 5568.56 5504.36 255.52 o 5 11 0 1891.27 2199.47 145.67 o 6 11 0 4286.81 5164.29 314.99 o 7 11 0 603.55 687.31 148.13 o 8 11 0 5853.52 6161.23 388.54 o 9 11 0 10.23 117.90 140.34 o 10 11 0 7221.54 6924.02 454.70 o 0 12 0 17037.77 17286.33 1065.01 o 1 12 0 275.40 379.09 114.11 o 2 12 0 15906.08 16058.69 671.62 o 3 12 0 2488.17 2597.38 237.70 o 4 12 0 4787.10 4418.58 274.19 o 5 12 0 4106.70 3702.46 253.48 o 6 12 0 2064.38 2030.51 224.87 o 7 12 0 5373.63 6079.26 402.37 o 8 12 0 3.34 47.18 107.89 o 9 12 0 8305.06 7958.65 467.37 o 1 13 0 382.04 337.86 69.66 o 2 13 0 60.43 55.42 111.93 o 3 13 0 2.29 -24.39 121.25 o 4 13 0 59.94 144.06 88.94 o 5 13 0 17.95 89.38 98.99 o 6 13 0 1.77 -102.02 122.79 o -16 1 1 50.31 164.25 222.02 o -15 1 1 8387.00 8259.99 493.46 o -14 1 1 2940.76 2826.22 333.74 o -13 1 1 13933.94 13926.36 648.73 o -12 1 1 16963.08 18219.86 560.33 o -11 1 1 12350.61 12628.07 553.16 o -10 1 1 41892.75 42372.71 1689.17 o -9 1 1 4919.21 6316.81 440.27 o -8 1 1 33648.71 33458.14 1066.77 o -7 1 1 48.28 317.01 161.94 o -6 1 1 34474.49 35301.36 1564.00 o -5 1 1 4508.92 4337.46 260.85 o -4 1 1 28215.01 29098.42 1370.01 o -3 1 1 23802.25 24202.18 1034.81 o -2 1 1 20295.01 20642.20 1429.99 o -1 1 1 81855.23 1238.18 37708.96 o 0 1 1 116.16 0.00 7.07 o 1 1 1 163735.83 155995.94 11290.55 o 2 1 1 12642.19 13065.51 584.83 o 3 1 1 11992.64 11732.57 455.75 o 4 1 1 9009.39 9289.81 424.62 o 5 1 1 25457.53 24829.72 1189.95 o 6 1 1 37169.38 37954.80 1636.29 o 7 1 1 5086.50 5357.60 311.99 o 8 1 1 30073.51 30369.27 987.29 o 9 1 1 294.97 313.23 258.54 o 10 1 1 22773.25 21477.26 892.31 o 11 1 1 3550.50 3180.82 265.22 o 12 1 1 11827.49 11356.33 494.05 o 13 1 1 3424.47 4083.45 268.64 o 14 1 1 7973.86 8396.57 848.47 o 15 1 1 7555.60 7633.06 407.39 o 16 1 1 390.53 87.40 336.73 o -16 2 1 4741.54 4893.65 380.28 o -15 2 1 211.08 470.26 202.04 o -14 2 1 7472.37 7818.58 393.42 o -13 2 1 3635.43 3802.83 354.48 o -12 2 1 7628.25 6730.44 403.72 o -11 2 1 8359.45 8061.71 790.77 o -10 2 1 3286.51 3599.44 277.50 o -9 2 1 22716.32 23804.01 819.49 o -8 2 1 22.03 484.31 209.31 o -7 2 1 19270.27 17377.35 915.36 o -6 2 1 1019.90 710.97 160.19 o -5 2 1 33065.56 35152.36 1419.15 o -4 2 1 12685.44 13099.85 649.11 o -3 2 1 13389.88 13390.67 618.65 o -2 2 1 22969.05 22874.10 1079.05 o -1 2 1 7588.57 8082.65 466.06 o 0 2 1 95795.38 95721.98 5909.45 o 1 2 1 4514.11 4631.00 198.57 o 2 2 1 101989.41 103905.82 4549.40 o 3 2 1 10832.20 11225.87 414.74 o 4 2 1 24556.57 25361.15 982.02 o 5 2 1 9765.06 9455.54 461.50 o 6 2 1 11240.18 10998.78 568.98 o 7 2 1 29941.71 31104.84 1291.24 o 8 2 1 2136.41 2115.33 238.66 o 9 2 1 28877.18 28305.44 913.25 o 10 2 1 61.18 42.83 160.81 o 11 2 1 22439.28 22896.16 1084.45 o 12 2 1 2633.90 2723.01 253.95 o 13 2 1 8617.94 8713.06 423.61 o 14 2 1 4954.75 4325.50 384.02 o 15 2 1 2309.48 2163.49 268.88 o 16 2 1 3657.87 3081.09 399.37 o -16 3 1 14.20 221.71 175.19 o -15 3 1 453.02 421.44 213.35 o -14 3 1 582.40 177.81 253.70 o -13 3 1 69.83 -128.12 302.99 o -12 3 1 20.39 -156.04 164.78 o -11 3 1 8.85 139.14 152.56 o -10 3 1 174.12 127.81 166.41 o -9 3 1 1226.79 1596.67 403.69 o -8 3 1 344.90 234.04 133.24 o -7 3 1 80.64 -106.68 121.89 o -6 3 1 1111.05 1276.60 151.86 o -5 3 1 4833.99 5361.32 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29798.59 29775.97 1012.97 o -4 4 1 42625.71 43148.64 1737.72 o -3 4 1 31736.02 32185.55 1462.11 o -2 4 1 20930.68 19121.28 704.72 o -1 4 1 14131.47 14039.22 552.99 o 0 4 1 41473.77 38669.55 1564.92 o 1 4 1 4644.93 5086.00 200.28 o 2 4 1 41621.66 40685.03 1627.84 o 3 4 1 4949.47 4597.74 236.08 o 4 4 1 42571.98 43434.52 1464.35 o 5 4 1 27117.13 27779.64 1036.28 o 6 4 1 10452.26 10885.37 442.97 o 7 4 1 19844.97 20213.55 868.95 o 8 4 1 1887.91 2105.25 177.93 o 9 4 1 23042.86 23668.04 769.08 o 10 4 1 31.62 -48.42 153.46 o 11 4 1 26399.90 26582.18 1115.52 o 12 4 1 1265.28 1091.15 265.48 o 13 4 1 5073.06 5110.69 463.92 o 14 4 1 9138.54 8404.39 452.51 o 15 4 1 2343.30 2327.99 356.91 o -15 5 1 6081.04 6043.34 394.75 o -14 5 1 1617.79 1370.25 195.65 o -13 5 1 12332.45 12270.50 687.63 o -12 5 1 5844.73 5411.89 369.20 o -11 5 1 1831.45 1605.27 395.97 o -10 5 1 25221.38 24429.22 1007.25 o -9 5 1 348.59 437.14 229.10 o -8 5 1 26084.50 26864.81 936.93 o -7 5 1 1143.18 1154.87 154.50 o -6 5 1 26084.14 24047.46 878.51 o -5 5 1 10419.61 10285.11 446.75 o -4 5 1 22334.66 21931.98 860.47 o -3 5 1 18841.68 17940.97 676.12 o -2 5 1 7951.18 8034.63 298.40 o -1 5 1 30677.16 28850.20 1323.43 o 0 5 1 2313.38 2602.72 118.15 o 1 5 1 27141.49 26369.71 995.69 o 2 5 1 7082.36 7255.03 291.07 o 3 5 1 11178.74 10684.18 388.59 o 4 5 1 21429.45 22730.96 829.73 o 5 5 1 22346.96 22051.85 839.15 o 6 5 1 15042.86 14953.88 516.71 o 7 5 1 1265.72 1640.44 198.58 o 8 5 1 13908.13 13663.05 508.67 o 9 5 1 86.92 477.59 169.68 o 10 5 1 7013.21 6945.10 381.52 o 11 5 1 1292.43 1518.36 251.50 o 12 5 1 7419.02 7339.94 434.01 o 13 5 1 2455.02 2748.57 305.61 o 14 5 1 1573.44 2055.04 266.55 o 15 5 1 5986.28 6158.47 386.46 o -15 6 1 48.15 84.47 189.03 o -14 6 1 21.41 57.54 178.69 o -13 6 1 20.12 -178.08 178.08 o -12 6 1 650.09 496.42 177.65 o -11 6 1 63.50 -133.51 133.51 o -10 6 1 360.40 572.64 157.47 o -9 6 1 1191.42 1075.51 168.31 o -8 6 1 27.92 -56.09 131.47 o -7 6 1 497.51 395.63 132.98 o -6 6 1 149.58 115.39 103.06 o 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