#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018119.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_2018119_Fobs loop_ _publ_author_name 'Wang, Jun' 'Tao, Jian-Qing' 'Xu, Xiao-Juan' _publ_section_title ; Poly[(\m~3~-benzene-1,4-diacetato)[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]: self assembly into a three-dimensional supramolecular framework based on [Cd(\m~3~-benzene-1,4-diacetate)] double chains ; _journal_coeditor_code WQ3002 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m173 _journal_page_last m175 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.198 _cell_angle_beta 87.935 _cell_angle_gamma 69.418 _cell_length_a 9.7900 _cell_length_b 10.1129 _cell_length_c 11.2737 _exptl_crystal_F_000 250.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file wq3002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.96 _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 1 0 0 6422.10 6774.11 56.25 o 2 0 0 121.52 92.27 42.74 o 3 0 0 1193.32 769.03 313.33 o 4 0 0 1330.84 1237.67 83.76 o 5 0 0 779.84 765.79 16.20 o 6 0 0 1369.07 1222.79 170.27 o 7 0 0 1685.50 1737.30 22.70 o 8 0 0 592.17 586.95 23.54 o 9 0 0 0.92 1.22 4.89 o 10 0 0 256.04 256.79 18.65 o -10 1 0 491.18 556.99 27.51 o -9 1 0 110.14 143.07 14.06 o -8 1 0 252.07 260.15 16.81 o -7 1 0 785.56 890.76 38.37 o -6 1 0 3213.15 3380.15 222.55 o -5 1 0 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450.22 405.36 24.46 o -8 -9 1 380.75 411.48 23.54 o -7 -9 1 277.43 265.81 12.52 o -6 -9 1 18.72 17.34 6.57 o -5 -9 1 1721.32 1741.74 107.46 o -4 -9 1 594.58 629.28 36.53 o -3 -9 1 4.35 4.59 4.59 o -2 -9 1 76.98 80.40 11.01 o -1 -9 1 243.35 242.42 17.43 o 0 -9 1 196.09 183.12 15.90 o 1 -9 1 10.77 3.97 4.59 o 2 -9 1 289.56 313.04 21.71 o -10 -8 1 298.59 274.22 20.18 o -9 -8 1 3.21 0.61 4.59 o -8 -8 1 402.78 428.90 22.93 o -7 -8 1 540.82 522.45 24.15 o -6 -8 1 354.23 324.42 18.04 o -5 -8 1 3.79 8.85 3.38 o -4 -8 1 741.87 795.84 38.98 o -3 -8 1 733.91 700.91 61.45 o -2 -8 1 116.28 112.19 11.31 o -1 -8 1 7.90 5.81 4.28 o 0 -8 1 110.14 102.11 11.31 o 1 -8 1 100.80 101.80 11.31 o 2 -8 1 23.69 26.60 7.95 o 3 -8 1 299.73 278.19 19.57 o -10 -7 1 455.43 455.50 25.07 o -9 -7 1 1583.42 1462.19 41.88 o -8 -7 1 19.67 17.73 6.73 o -7 -7 1 322.55 334.75 18.95 o -6 -7 1 729.36 751.73 26.29 o -5 -7 1 1240.69 1300.16 33.02 o -4 -7 1 51.56 40.21 4.76 o -3 -7 1 1398.66 1354.13 74.13 o -2 -7 1 503.68 525.39 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