#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018023.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_2018023_Fobs loop_ _publ_author_name 'Jenniefer, Samson Jegan' 'Muthiah, Packianathan Thomas' _publ_section_title ; Supramolecular architectures of two novel organic--inorganic hybrid materials containing identical monomeric uranyl units ; _journal_coeditor_code SQ3279 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m69 _journal_page_last m72 _journal_volume 67 _journal_year 2011 _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 104.595 _cell_angle_gamma 90.000 _cell_length_a 14.1630 _cell_length_b 17.5777 _cell_length_c 11.2915 _exptl_crystal_F_000 1590.00 _reflns_d_resolution_high 0.6863 _cod_data_source_file sq3279Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTMJJ559 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.24 _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 4005.24 2444.58 90.40 o 2 0 0 125161.37 121202.74 1874.66 o 3 0 0 350.76 348.59 39.02 o 4 0 0 55482.14 54568.88 872.43 o 5 0 0 14044.14 13278.91 291.92 o 6 0 0 10302.06 10120.79 222.60 o 7 0 0 56352.69 55619.29 698.06 o 8 0 0 232.74 404.85 53.99 o 9 0 0 38110.29 37518.50 498.85 o 10 0 0 793.76 957.42 81.47 o 11 0 0 13280.06 13585.78 330.32 o 12 0 0 1045.34 1441.46 123.60 o 13 0 0 4092.91 4644.80 192.45 o 14 0 0 2639.04 3007.54 167.11 o 15 0 0 440.42 576.29 127.12 o 16 0 0 2015.51 2549.98 174.91 o 17 0 0 26.29 -163.06 164.66 o 18 0 0 962.54 1320.92 215.53 o 19 0 0 59.48 -150.20 298.07 o 1 1 0 21780.48 23168.49 254.33 o 2 1 0 859.01 867.10 22.07 o 3 1 0 445.41 445.78 24.84 o 4 1 0 12099.99 11777.26 265.09 o 5 1 0 17817.77 17943.98 280.36 o 6 1 0 28415.67 27548.33 319.84 o 7 1 0 14.79 -6.22 42.09 o 8 1 0 7274.89 7237.00 122.15 o 9 1 0 1717.56 2201.03 76.82 o 10 1 0 454.64 481.55 48.54 o 11 1 0 86.17 154.35 49.18 o 12 1 0 384.96 564.45 74.28 o 13 1 0 1204.60 1315.95 90.25 o 14 1 0 116.92 54.95 76.90 o 15 1 0 1261.19 1561.56 104.84 o 16 1 0 33.05 -95.01 96.55 o 17 1 0 311.24 327.59 112.29 o 18 1 0 0.29 18.95 130.41 o 19 1 0 99.48 -121.11 137.53 o 0 2 0 52755.73 55323.69 740.98 o 1 2 0 349.17 365.37 10.77 o 2 2 0 33004.48 33412.95 338.38 o 3 2 0 822.18 974.82 44.56 o 4 2 0 41921.32 40697.03 420.36 o 5 2 0 50437.22 49354.03 563.92 o 6 2 0 599.12 447.68 57.24 o 7 2 0 14806.15 13173.43 173.61 o 8 2 0 284.36 207.87 44.77 o 9 2 0 3626.52 3653.24 104.72 o 10 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129.87 14.30 o 4 4 0 3371.42 3286.06 49.27 o 5 4 0 756.47 839.90 33.19 o 6 4 0 11412.27 11522.53 145.22 o 7 4 0 10383.54 10210.49 138.78 o 8 4 0 3.72 -34.64 41.59 o 9 4 0 79.43 66.40 47.54 o 10 4 0 270.96 409.58 56.38 o 11 4 0 1239.90 1178.84 72.56 o 12 4 0 94.31 92.04 68.92 o 13 4 0 362.81 288.61 80.72 o 14 4 0 851.70 926.52 93.89 o 15 4 0 3.99 -57.46 85.38 o 16 4 0 464.12 450.09 112.75 o 17 4 0 17.31 -35.88 110.11 o 18 4 0 93.93 -128.32 132.55 o 19 4 0 4.27 -177.14 177.14 o 1 5 0 723.60 674.89 16.55 o 2 5 0 20793.04 21058.42 179.52 o 3 5 0 16429.38 15916.52 162.05 o 4 5 0 37255.67 37452.49 357.74 o 5 5 0 416.39 353.49 27.30 o 6 5 0 21160.42 21006.78 218.80 o 7 5 0 104.73 64.38 31.71 o 8 5 0 6180.66 6316.12 107.59 o 9 5 0 234.95 176.37 55.17 o 10 5 0 2710.31 2734.16 96.53 o 11 5 0 3240.15 3184.70 99.69 o 12 5 0 1803.35 1961.81 110.37 o 13 5 0 3851.13 3772.07 169.65 o 14 5 0 476.05 450.00 90.35 o 15 5 0 1862.34 1900.80 115.87 o 16 5 0 19.09 -85.01 93.00 o 17 5 0 518.72 346.10 118.92 o 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21848.55 230.45 o 7 9 0 230.69 231.93 33.05 o 8 9 0 15460.00 15959.85 202.62 o 9 9 0 163.13 87.20 64.00 o 10 9 0 7561.77 8024.45 201.56 o 11 9 0 540.55 558.80 101.25 o 12 9 0 4957.18 4965.54 211.81 o 13 9 0 1498.63 1342.19 134.09 o 14 9 0 908.77 938.93 118.04 o 15 9 0 1004.78 1016.94 169.13 o 16 9 0 105.81 -119.76 134.65 o 17 9 0 771.38 763.75 160.97 o 18 9 0 63.84 -174.19 174.19 o 0 10 0 2791.62 2869.93 64.30 o 1 10 0 150.73 155.09 22.32 o 2 10 0 408.33 443.06 25.34 o 3 10 0 556.57 623.16 29.95 o 4 10 0 1126.10 1124.43 35.76 o 5 10 0 19.43 55.48 25.58 o 6 10 0 181.91 295.79 39.55 o 7 10 0 323.34 419.26 44.60 o 8 10 0 392.94 595.41 57.33 o 9 10 0 184.52 279.43 77.03 o 10 10 0 5.02 -35.59 80.00 o 11 10 0 215.27 52.72 92.41 o 12 10 0 202.76 181.28 105.01 o 13 10 0 4.06 27.97 110.74 o 14 10 0 1.78 -41.57 115.62 o 15 10 0 120.39 -148.00 148.00 o 16 10 0 1.74 -175.81 175.81 o 17 10 0 175.23 -28.60 149.91 o 18 10 0 89.12 -181.47 181.47 o 1 11 0 25161.75 24448.72 220.24 o 2 11 0 5558.71 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