#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210800.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_2210800_Fobs loop_ _publ_author_name 'Huang, Shi-Jie' 'Wei, Dan-Yi' 'Zheng, Yue-Qing' _publ_section_title ; Poly[[aquapraseodymium(III)]-\m-(8-carboxyoctanoato)-\m-octanedioato] ; _journal_coeditor_code TK2076 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2482 _journal_page_last m2484 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.546 _cell_angle_beta 103.954 _cell_angle_gamma 97.851 _cell_length_a 8.4690 _cell_length_b 9.0086 _cell_length_c 13.1003 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file tk2076Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TREF in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.20 _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' 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 8113.59 8650.39 61.48 o 3 0 0 123.62 168.47 2.60 o 4 0 0 3386.72 3376.83 37.67 o 5 0 0 74.18 91.61 8.37 o 6 0 0 5600.42 5915.74 69.29 o 7 0 0 34.58 29.30 10.23 o 8 0 0 3917.31 4202.67 55.80 o 9 0 0 7.20 16.28 11.63 o 10 0 0 1791.60 1950.21 37.67 o -10 1 0 1764.78 1822.34 35.81 o -9 1 0 70.90 88.82 13.49 o -8 1 0 4121.03 4165.94 68.82 o -7 1 0 80.55 80.91 10.70 o -6 1 0 4541.57 4485.86 28.93 o -5 1 0 67.47 66.32 6.82 o -4 1 0 7599.59 7598.09 56.88 o -3 1 0 429.27 504.62 7.56 o -2 1 0 6039.42 6328.43 45.05 o -1 1 0 826.71 852.59 6.58 o 1 1 0 578.30 613.82 6.25 o 3 1 0 664.38 721.22 12.56 o 4 1 0 7760.13 7946.86 84.63 o 5 1 0 509.71 498.95 13.02 o 6 1 0 1924.10 1878.60 27.90 o 7 1 0 61.13 72.08 19.07 o 8 1 0 1660.13 1708.41 30.23 o 9 1 0 70.62 92.65 10.18 o 10 1 0 1173.50 1254.38 58.13 o -10 2 0 1489.95 1552.17 32.09 o -9 2 0 14.00 26.51 11.63 o -8 2 0 4796.09 4650.48 96.26 o -7 2 0 101.65 132.53 8.05 o -6 2 0 1399.51 1374.38 28.13 o -5 2 0 660.42 692.35 11.87 o -4 2 0 5944.58 5873.59 44.22 o -3 2 0 414.96 484.62 8.84 o -2 2 0 9402.36 9844.84 72.50 o -1 2 0 13139.03 13016.49 95.52 o 0 2 0 12892.22 12792.00 93.70 o 1 2 0 4645.34 4799.48 35.51 o 2 2 0 5120.21 4855.07 59.52 o 3 2 0 1478.17 1517.76 20.46 o 4 2 0 3657.16 3584.70 26.05 o 5 2 0 526.53 488.99 19.07 o 6 2 0 4135.67 4147.89 40.29 o 7 2 0 32.59 34.72 9.50 o 8 2 0 2220.64 2244.23 50.45 o 9 2 0 318.60 303.68 12.81 o -10 3 0 1838.45 1755.38 34.88 o -9 3 0 128.96 124.41 4.84 o -8 3 0 1599.70 1608.73 19.72 o -7 3 0 598.21 574.65 19.07 o -6 3 0 2720.54 2702.02 25.15 o -5 3 0 1540.82 1497.47 15.77 o -4 3 0 9764.22 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33.66 13.13 o 5 -11 1 992.34 1030.86 68.82 o -3 -10 1 1024.90 1076.24 28.55 o -2 -10 1 60.89 65.72 11.31 o -1 -10 1 771.17 808.71 17.75 o 0 -10 1 4.36 3.39 14.94 o 1 -10 1 1283.87 1367.20 21.52 o 2 -10 1 27.41 10.73 8.71 o 3 -10 1 1123.17 1188.64 30.25 o 4 -10 1 21.63 24.46 11.46 o 5 -10 1 882.24 881.27 61.85 o 6 -10 1 193.95 183.74 13.54 o -5 -9 1 882.82 923.96 30.23 o -4 -9 1 84.36 69.29 17.21 o -3 -9 1 1385.33 1362.14 25.34 o -2 -9 1 364.73 350.20 13.14 o -1 -9 1 339.83 327.43 44.18 o 0 -9 1 309.31 330.21 19.53 o 1 -9 1 1922.88 1932.31 46.27 o 2 -9 1 650.61 686.14 15.13 o 3 -9 1 1395.36 1327.68 25.58 o 4 -9 1 134.85 126.36 11.63 o 5 -9 1 1270.91 1252.88 23.73 o 6 -9 1 540.52 591.99 23.95 o 7 -9 1 681.69 685.54 19.80 o 8 -9 1 178.04 171.30 16.25 o -6 -8 1 214.98 205.53 20.46 o -5 -8 1 821.87 762.14 26.04 o -4 -8 1 466.85 481.28 21.39 o -3 -8 1 758.75 741.86 16.10 o -2 -8 1 769.87 751.74 18.92 o -1 -8 1 1232.13 1212.60 29.30 o 0 -8 1 761.47 756.90 18.14 o 1 -8 1 1261.67 1227.19 18.23 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