#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200840.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_2200840_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Wriedt, Mario' 'Je\&s, Inke' _publ_section_title ; Dibromotetrakis(4-methylimidazole)copper(II) dihydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m107 _journal_page_last m109 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.854 _cell_angle_beta 100.870 _cell_angle_gamma 116.933 _cell_length_a 9.8911 _cell_length_b 10.6132 _cell_length_c 13.0631 _exptl_crystal_F_000 590.00 _reflns_d_resolution_high 0.7563 _[local]_cod_data_source_file bt6112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuBr2(4-Methylpyrazin)4 * 2 H2O in P-1 (MW132)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.03 _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 6.17 11.24 11.24 o 2 0 0 4681.98 4881.11 46.23 o 3 0 0 910.58 1019.35 29.42 o 4 0 0 8137.64 7898.13 78.66 o 5 0 0 1401.66 1462.29 41.88 o 6 0 0 69.68 37.90 14.50 o 7 0 0 7.77 13.31 34.38 o 8 0 0 423.19 406.04 19.96 o 9 0 0 108.86 132.19 21.11 o 10 0 0 65.50 30.14 45.76 o 11 0 0 74.00 88.56 24.66 o -11 1 0 5.26 3.39 50.62 o -10 1 0 116.01 113.06 20.15 o -9 1 0 96.93 76.93 20.05 o -8 1 0 5.02 -11.14 35.63 o -7 1 0 15.50 -21.20 33.46 o -6 1 0 3050.35 3075.49 62.31 o -5 1 0 1666.11 1766.62 45.48 o -4 1 0 2146.49 2187.96 41.19 o -3 1 0 971.10 1058.29 30.83 o -2 1 0 6755.43 7237.01 53.47 o -1 1 0 1029.01 1274.30 18.69 o 0 1 0 16114.70 17211.77 595.27 o 1 1 0 642.17 601.00 14.43 o 2 1 0 381.06 398.89 12.28 o 3 1 0 11202.61 10634.87 85.84 o 4 1 0 5943.85 5769.61 70.78 o 5 1 0 1785.25 1708.34 48.37 o 6 1 0 7.13 24.36 28.80 o 7 1 0 626.70 652.76 22.08 o 8 1 0 633.81 623.58 24.31 o 9 1 0 327.97 356.83 25.49 o 10 1 0 13.29 23.37 48.98 o -12 2 0 178.43 201.70 29.29 o -11 2 0 0.72 29.35 45.13 o -10 2 0 77.22 71.86 19.10 o -9 2 0 113.25 135.48 19.04 o -8 2 0 1594.24 1643.20 42.68 o -7 2 0 12.31 13.51 29.26 o -6 2 0 30.35 71.50 12.49 o -5 2 0 480.81 513.08 15.93 o -4 2 0 3985.86 3605.66 50.96 o -3 2 0 1800.85 1894.99 35.83 o -2 2 0 9678.85 10907.37 70.54 o -1 2 0 27.60 33.30 8.32 o 0 2 0 180.47 140.49 6.20 o 1 2 0 15.20 27.15 9.76 o 2 2 0 8945.34 8597.52 73.97 o 3 2 0 715.07 661.08 20.06 o 4 2 0 46.75 36.95 11.21 o 5 2 0 985.32 941.19 28.91 o 6 2 0 1237.17 1221.42 38.60 o 7 2 0 901.84 860.67 26.43 o 8 2 0 39.84 31.95 20.94 o 9 2 0 355.99 400.24 24.33 o 10 2 0 95.65 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