#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018628.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_2018628_Fobs loop_ _publ_author_name 'Lysenko, Andrey B.' _publ_section_title ; The heterobifunctional ligand 5-[4-(1,2,4-triazol-4-yl)phenyl]-1H-tetrazole and its role in the construction of a Cd^II^ metal--organic chain structure ; _journal_coeditor_code FG3264 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m291 _journal_page_last m294 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.926 _cell_angle_beta 98.066 _cell_angle_gamma 108.354 _cell_length_a 7.6554 _cell_length_b 7.8589 _cell_length_c 9.0762 _exptl_crystal_F_000 286.00 _reflns_d_resolution_high 0.7983 _[local]_cod_data_source_file fg3264IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk2007_01 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.26 _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 1015.28 1014.95 11.96 o 2 0 0 359.94 375.49 8.37 o 3 0 0 33.13 28.13 2.22 o 4 0 0 1056.83 1075.14 17.95 o 5 0 0 642.20 632.83 13.01 o 6 0 0 354.80 354.63 11.20 o 7 0 0 179.47 147.76 14.33 o 8 0 0 114.90 96.07 12.91 o -9 1 0 73.64 59.03 13.36 o -8 1 0 230.60 200.23 26.94 o -7 1 0 89.38 100.71 7.52 o -6 1 0 535.10 499.82 13.96 o -5 1 0 213.69 205.08 7.31 o -4 1 0 1206.37 1204.39 15.95 o -3 1 0 2738.34 2704.66 27.79 o -2 1 0 16451.76 13396.49 1215.16 o -1 1 0 847.44 842.53 12.74 o 0 1 0 2326.97 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239.25 226.50 19.84 o 2 -3 10 21.78 19.50 8.57 o 3 -3 10 112.83 126.24 17.94 o -5 -2 10 81.90 61.36 14.53 o -4 -2 10 316.50 315.89 17.96 o -3 -2 10 251.77 239.58 16.13 o -2 -2 10 259.44 247.60 15.20 o -1 -2 10 154.15 153.21 12.94 o 0 -2 10 55.92 71.42 13.40 o 1 -2 10 141.78 132.04 17.38 o 2 -2 10 222.64 192.17 19.99 o 3 -2 10 139.25 156.92 19.35 o -5 -1 10 120.38 118.42 17.99 o -4 -1 10 286.00 303.66 17.53 o -3 -1 10 248.91 258.88 15.97 o -2 -1 10 82.17 69.52 11.87 o -1 -1 10 31.17 27.08 6.83 o 0 -1 10 237.01 239.51 19.92 o 1 -1 10 78.06 111.28 16.33 o 2 -1 10 93.46 98.93 15.35 o -5 0 10 175.56 178.19 21.36 o -4 0 10 58.34 58.95 9.85 o -3 0 10 32.98 38.69 8.06 o -2 0 10 112.34 104.02 11.50 o -1 0 10 156.80 135.84 12.27 o 0 0 10 86.98 86.73 14.12 o 1 0 10 317.38 304.54 21.93 o 2 0 10 40.34 19.90 8.79 o -5 1 10 52.55 54.33 14.41 o -4 1 10 57.84 63.89 10.21 o -3 1 10 254.52 257.29 15.71 o -2 1 10 5.11 5.11 5.26 o -1 1 10 197.79 221.43 13.97 o 0 1 10 95.07 110.89 16.21 o 1 1 10 316.38 346.98 23.61 o -5 2 10 47.98 44.47 12.87 o -4 2 10 3.30 9.91 8.91 o -3 2 10 139.55 141.47 13.75 o -2 2 10 428.09 420.80 19.64 o -1 2 10 47.81 56.52 9.33 o -3 3 10 14.28 8.27 8.81 o -2 3 10 263.49 247.97 20.71 o -2 -3 11 81.87 108.25 12.93 o -1 -3 11 182.51 260.11 24.87 o 0 -3 11 129.20 157.10 20.23 o -3 -2 11 113.47 135.97 19.33 o -2 -2 11 49.90 51.91 13.34 o -1 -2 11 60.99 71.65 15.09 o 0 -2 11 248.18 205.10 21.65 o 1 -2 11 55.71 48.67 12.39 o -3 -1 11 62.76 62.89 14.54 o -2 -1 11 182.11 150.22 24.91 o -1 -1 11 13.92 19.99 9.11 o 0 -1 11 261.70 256.00 22.11 o -3 0 11 52.94 49.62 13.23 o -2 0 11 170.35 190.32 15.70 o -1 0 11 115.20 123.04 17.77 o