#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015370.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_2015370_Fobs loop_ _publ_author_name 'Villiers, Claude' 'Thu\'ery, Pierre' 'Ephritikhine, Michel' _publ_section_title ; (18-Crown-6)-\m-oxo-hexakis(tetrahydroborato)diuranium(IV): an unprecedented asymmetric dinuclear complex ; _journal_coeditor_code GG3015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m243 _journal_page_last m245 _journal_volume 62 _journal_year 2006 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.4251 _cell_length_b 10.2676 _cell_length_c 16.3550 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file gg3015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in Pca2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.05 _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, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 -19 4075.58 3816.29 309.32 o 4 0 -19 4757.49 4684.81 496.96 o 6 0 -19 25376.91 25964.49 2196.15 o 1 1 -19 15889.77 13632.37 485.53 o 2 1 -19 5616.51 4687.79 382.29 o 3 1 -19 1239.54 953.09 217.80 o 4 1 -19 286.68 179.56 190.94 o 5 1 -19 688.76 516.78 255.46 o 1 2 -19 829.49 1031.44 264.49 o 2 2 -19 1787.03 1332.04 220.12 o 3 2 -19 6846.10 6497.32 371.52 o 4 2 -19 4741.45 3989.02 403.82 o 5 2 -19 3674.70 3874.62 350.21 o 1 3 -19 1511.27 1603.31 251.72 o 2 3 -19 7781.07 7058.47 356.45 o 3 3 -19 7219.15 7473.82 470.51 o 0 0 -18 45301.77 44024.46 3039.74 o 2 0 -18 4717.70 4692.27 352.02 o 4 0 -18 3385.31 3194.99 286.58 o 6 0 -18 130.49 -55.29 324.65 o 8 0 -18 3396.74 2897.79 935.85 o 0 1 -18 3471.99 3193.72 431.74 o 1 1 -18 1438.24 2100.95 219.43 o 2 1 -18 666.93 528.13 219.00 o 3 1 -18 1899.46 2012.60 186.25 o 4 1 -18 5882.76 5750.19 228.98 o 5 1 -18 15986.00 14783.17 567.82 o 6 1 -18 67.44 142.25 165.44 o 7 1 -18 14575.71 13070.14 886.57 o 8 1 -18 5877.33 5693.30 656.11 o 0 2 -18 9468.94 8789.66 662.60 o 1 2 -18 5580.93 5083.33 301.99 o 2 2 -18 3983.82 3767.14 243.50 o 3 2 -18 7040.54 6576.49 342.32 o 4 2 -18 866.22 743.66 160.09 o 5 2 -18 1189.05 1202.27 279.60 o 6 2 -18 238.01 -15.77 251.13 o 7 2 -18 1631.59 1402.18 481.92 o 8 2 -18 2079.07 1116.13 406.92 o 0 3 -18 2356.47 2240.55 305.76 o 1 3 -18 3622.49 3193.15 241.18 o 2 3 -18 2526.98 2190.88 322.24 o 3 3 -18 9756.23 9365.32 915.99 o 4 3 -18 9905.40 9266.24 840.62 o 5 3 -18 1315.36 1085.68 305.17 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4 2 -17 7588.11 6907.68 310.70 o 5 2 -17 4067.54 3974.32 204.35 o 6 2 -17 8165.19 7698.69 285.84 o 7 2 -17 4759.05 4442.44 317.43 o 8 2 -17 5534.40 5346.34 541.02 o 9 2 -17 4401.71 4350.91 434.80 o 1 3 -17 7737.53 7228.96 306.98 o 2 3 -17 6662.09 6247.01 597.83 o 3 3 -17 5167.48 5029.79 304.18 o 4 3 -17 1975.47 1774.87 223.02 o 5 3 -17 2225.61 2270.31 237.02 o 6 3 -17 7843.32 7870.55 336.52 o 7 3 -17 2576.96 2719.28 355.83 o 8 3 -17 1107.85 1474.48 273.77 o 9 3 -17 3687.52 3510.55 392.58 o 1 4 -17 6256.92 5782.96 311.10 o 2 4 -17 12364.23 11710.21 457.36 o 3 4 -17 2808.23 2453.93 211.48 o 4 4 -17 3077.96 3121.80 259.57 o 5 4 -17 211.78 42.50 285.21 o 6 4 -17 11098.43 10837.63 752.37 o 7 4 -17 778.97 482.61 331.70 o 8 4 -17 2280.68 2327.71 427.18 o 1 5 -17 4324.84 3885.42 219.44 o 2 5 -17 4799.14 5002.10 526.77 o 3 5 -17 4086.04 3501.09 315.74 o 4 5 -17 4021.79 3446.52 267.33 o 5 5 -17 2099.03 2127.99 423.02 o 6 5 -17 7300.41 7893.93 504.49 o 1 6 -17 10630.57 10003.96 499.18 o 2 6 -17 703.68 697.44 387.03 o 3 6 -17 5746.18 5866.04 746.91 o 4 6 -17 591.94 459.37 337.33 o 0 0 -16 7630.85 6942.32 650.94 o 2 0 -16 9852.43 10473.00 507.29 o 4 0 -16 29065.54 29074.07 1338.60 o 6 0 -16 293.24 650.44 168.31 o 8 0 -16 22840.31 24404.88 1638.54 o 10 0 -16 6665.30 6001.40 645.87 o 0 1 -16 14391.52 14823.71 718.89 o 1 1 -16 8086.04 7580.63 322.56 o 2 1 -16 456.23 580.22 358.65 o 3 1 -16 19887.05 20117.52 556.78 o 4 1 -16 5373.72 4718.67 210.86 o 5 1 -16 4144.51 4038.49 189.00 o 6 1 -16 4.88 -60.04 114.76 o 7 1 -16 4819.77 4343.94 295.42 o 8 1 -16 2602.49 2404.13 151.11 o 9 1 -16 11300.40 10731.89 575.14 o 10 1 -16 369.10 629.00 263.42 o 11 1 -16 2572.24 2267.60 663.10 o 0 2 -16 13202.80 13067.80 670.82 o 1 2 -16 4934.01 5061.49 234.34 o 2 2 -16 7962.86 8654.13 385.02 o 3 2 -16 2404.13 2272.75 189.93 o 4 2 -16 4205.25 4112.34 211.47 o 5 2 -16 12251.58 12216.46 408.73 o 6 2 -16 246.33 292.73 120.69 o 7 2 -16 10033.32 9319.94 327.66 o 8 2 -16 2601.54 2302.15 263.53 o 9 2 -16 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9439.03 378.77 o 6 5 -16 94.62 578.05 229.55 o 7 5 -16 7505.64 8096.43 904.72 o 8 5 -16 7637.12 7466.24 817.63 o 0 6 -16 1610.25 1699.99 336.64 o 1 6 -16 6970.69 6725.81 584.86 o 2 6 -16 744.55 861.67 200.39 o 3 6 -16 15714.99 15840.83 608.92 o 4 6 -16 220.32 95.55 275.41 o 5 6 -16 1302.88 1003.68 362.69 o 6 6 -16 10.29 -88.71 257.45 o 7 6 -16 1254.55 978.04 461.86 o 0 7 -16 2794.82 3028.60 620.87 o 1 7 -16 1493.76 1514.11 356.06 o 2 7 -16 4936.51 5069.58 387.62 o 3 7 -16 1577.74 1845.08 420.43 o 4 7 -16 10180.46 11881.41 1070.95 o 2 0 -15 41020.97 40466.61 2609.83 o 4 0 -15 9582.43 9426.47 323.51 o 6 0 -15 1804.94 2028.32 220.82 o 8 0 -15 7308.21 6410.63 657.77 o 10 0 -15 18946.18 18105.77 1084.47 o 12 0 -15 449.70 1382.99 666.15 o 1 1 -15 5357.23 5565.06 279.22 o 2 1 -15 5832.30 5391.94 232.49 o 3 1 -15 23622.79 22892.97 603.25 o 4 1 -15 1315.08 1210.81 145.89 o 5 1 -15 6220.27 6374.98 273.79 o 6 1 -15 10618.07 10538.54 509.54 o 7 1 -15 9558.25 9222.42 551.04 o 8 1 -15 611.27 511.44 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798.18 o 5 9 0 5995.40 5751.85 316.49 o 6 9 0 368.00 660.29 533.58 o 7 9 0 4537.65 4952.94 444.02 o 8 9 0 12744.79 13811.75 477.03 o 9 9 0 8240.48 9005.90 442.05 o 10 9 0 8527.51 8573.82 443.65 o 11 9 0 3614.21 3069.90 324.73 o 12 9 0 733.46 767.65 376.11 o 13 9 0 4714.66 4481.84 341.15 o 0 10 0 357.68 857.22 340.59 o 1 10 0 8201.62 7588.29 409.59 o 2 10 0 3329.53 3590.75 425.12 o 3 10 0 27522.70 29130.54 869.95 o 4 10 0 2055.42 1642.39 269.40 o 5 10 0 218.82 -72.46 221.97 o 6 10 0 188.27 416.46 246.29 o 7 10 0 639.18 2289.27 544.36 o 8 10 0 2538.66 2337.26 282.74 o 9 10 0 12790.12 13075.31 474.91 o 10 10 0 1972.38 1702.50 300.63 o 11 10 0 3845.26 4291.52 345.09 o 12 10 0 264.63 365.28 306.91 o 0 11 0 6.28 -62.25 318.14 o 1 11 0 11.57 53.32 265.94 o 2 11 0 3562.59 4175.21 576.31 o 3 11 0 516.29 277.50 227.77 o 4 11 0 15209.77 14467.82 538.05 o 5 11 0 6986.23 6747.41 354.12 o 6 11 0 429.29 91.76 270.28 o 7 11 0 6205.23 6382.75 563.00 o 8 11 0 12410.55 11372.06 886.86 o 9 11 0 10.08 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33920.64 1043.20 o 10 3 1 23872.35 24116.87 702.59 o 11 3 1 15143.21 15678.88 455.47 o 12 3 1 707.52 660.37 148.54 o 13 3 1 6837.69 7507.40 485.14 o 14 3 1 20327.14 20374.88 535.83 o 15 3 1 11787.20 12120.56 469.61 o 16 3 1 4109.01 4138.45 277.22 o 17 3 1 1325.37 1615.41 325.62 o 18 3 1 4450.42 4288.43 298.95 o 19 3 1 3418.19 3956.70 408.89 o 1 4 1 30227.30 30562.37 1218.05 o 2 4 1 106333.52 107028.09 3890.10 o 3 4 1 11570.65 12824.53 562.91 o 4 4 1 21602.75 21955.33 2838.11 o 5 4 1 3023.27 4232.75 701.11 o 6 4 1 49611.10 49597.01 1439.26 o 7 4 1 4057.81 3575.54 182.57 o 8 4 1 13806.72 13516.51 420.17 o 9 4 1 9047.13 9176.00 354.21 o 10 4 1 33351.04 34951.06 1161.61 o 11 4 1 9609.00 9787.38 318.13 o 12 4 1 1367.30 1506.39 172.57 o 13 4 1 4294.09 4617.56 234.93 o 14 4 1 32913.64 35086.54 1497.71 o 15 4 1 2672.83 2642.94 336.20 o 16 4 1 3419.04 4052.27 479.91 o 17 4 1 153.31 348.16 213.06 o 18 4 1 5743.25 6108.50 348.31 o 1 5 1 15884.73 16914.64 716.81 o 2 5 1 12639.46 12110.34 495.11 o 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