#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017285.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_2017285_Fobs loop_ _publ_author_name 'Bek\"o, S\'andor L.' 'Bats, Jan W.' 'Schmidt, Martin U.' _publ_section_title ; Two new cobalt(II) fumarates and a redetermination of tetraaquacobalt(II) fumarate monohydrate ; _journal_coeditor_code FG3108 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m347 _journal_page_last m351 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.512 _cell_angle_beta 112.026 _cell_angle_gamma 92.818 _cell_length_a 6.8793 _cell_length_b 7.6441 _cell_length_c 8.0256 _exptl_crystal_F_000 230.00 _reflns_d_resolution_high 0.6802 _[local]_cod_data_source_file fg3108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.12 _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 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5.39 o -4 2 0 565.37 589.34 15.07 o -3 2 0 131.79 154.12 5.18 o -2 2 0 15.52 16.16 2.18 o -1 2 0 19.91 23.32 2.52 o 0 2 0 1198.58 1279.67 44.67 o 1 2 0 81.77 93.29 3.34 o 2 2 0 1105.11 1059.40 22.50 o 3 2 0 0.52 -1.16 2.32 o 4 2 0 375.53 389.25 10.84 o 5 2 0 41.55 44.19 8.39 o 6 2 0 253.03 234.52 15.48 o 7 2 0 31.93 38.94 13.43 o 8 2 0 40.96 36.55 18.07 o -9 3 0 135.12 142.12 25.10 o -8 3 0 32.42 5.25 10.02 o -7 3 0 224.89 220.88 13.84 o -6 3 0 0.27 0.82 6.68 o -5 3 0 1382.99 1430.25 44.19 o -4 3 0 38.16 43.78 4.09 o -3 3 0 793.16 781.51 18.00 o -2 3 0 2.77 1.91 1.70 o -1 3 0 889.51 804.22 20.53 o 0 3 0 63.74 80.95 3.89 o 1 3 0 1461.01 1409.86 35.19 o 2 3 0 144.11 141.09 4.50 o 3 3 0 1066.73 1038.47 31.10 o 4 3 0 7.12 1.84 4.64 o 5 3 0 981.01 1033.22 38.94 o 6 3 0 60.27 58.37 12.07 o 7 3 0 137.73 124.86 15.82 o 8 3 0 75.30 -4.91 22.16 o -9 4 0 18.80 11.25 19.44 o -8 4 0 145.42 148.12 21.82 o -7 4 0 0.16 4.77 8.66 o -6 4 0 276.96 274.69 14.18 o -5 4 0 192.67 197.22 10.98 o -4 4 0 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761.53 840.36 39.35 o 1 6 0 60.95 56.94 8.05 o 2 6 0 255.79 235.07 13.43 o 3 6 0 115.13 110.54 11.32 o 4 6 0 293.20 273.53 16.91 o 5 6 0 2.18 5.05 14.53 o 6 6 0 209.53 202.61 35.80 o 7 6 0 0.39 -7.37 27.82 o -7 7 0 95.78 106.25 34.30 o -6 7 0 0.05 -8.12 10.91 o -5 7 0 195.05 200.76 16.71 o -4 7 0 6.35 8.05 8.18 o -3 7 0 463.42 463.79 17.66 o -2 7 0 9.06 13.43 6.34 o -1 7 0 262.63 264.60 18.07 o 0 7 0 163.38 185.83 16.30 o 1 7 0 476.21 553.06 29.60 o 2 7 0 71.56 62.53 10.57 o 3 7 0 214.87 205.40 15.34 o 4 7 0 6.79 2.73 10.16 o 5 7 0 168.16 153.78 34.37 o 6 7 0 16.97 31.64 31.16 o -7 8 0 4.73 -0.61 31.57 o -6 8 0 174.24 168.99 39.62 o -5 8 0 8.02 18.75 11.93 o -4 8 0 353.40 346.22 18.89 o -3 8 0 7.02 6.55 11.59 o -2 8 0 256.05 261.59 21.21 o -1 8 0 34.51 32.05 12.62 o 0 8 0 549.79 616.68 33.89 o 1 8 0 130.76 130.93 17.46 o 2 8 0 60.57 87.02 16.71 o 3 8 0 3.71 -1.64 12.07 o 4 8 0 234.37 217.81 24.55 o 5 8 0 0.03 6.68 26.73 o -6 9 0 1.57 -14.05 32.67 o -5 9 0 36.33 64.24 24.89 o -4 9 0 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146.38 155.42 6.68 o 4 -4 1 430.37 408.76 15.55 o 5 -4 1 43.39 46.65 8.12 o 6 -4 1 78.73 77.26 10.09 o 7 -4 1 57.44 60.22 11.87 o 8 -4 1 134.31 115.25 22.16 o -8 -3 1 65.43 37.92 18.89 o -7 -3 1 264.88 265.69 19.03 o -6 -3 1 1.92 9.14 8.52 o -5 -3 1 450.06 467.82 17.25 o -4 -3 1 0.10 -0.07 4.77 o -3 -3 1 553.71 587.02 18.48 o -2 -3 1 30.19 41.26 3.82 o -1 -3 1 4.79 69.29 37.37 o 0 -3 1 471.16 495.30 17.59 o 1 -3 1 2513.31 2304.09 52.31 o 2 -3 1 340.06 338.45 8.93 o 3 -3 1 783.61 768.35 18.75 o 4 -3 1 5.20 7.98 4.64 o 5 -3 1 1075.27 1078.98 34.51 o 6 -3 1 143.72 150.64 12.34 o 7 -3 1 70.99 72.42 11.18 o 8 -3 1 24.32 13.50 16.57 o -9 -2 1 0.80 2.18 18.28 o -8 -2 1 45.03 42.62 18.34 o -7 -2 1 7.51 11.80 10.23 o -6 -2 1 577.41 584.43 25.10 o -5 -2 1 137.41 147.10 8.46 o -4 -2 1 1225.22 1282.54 30.21 o -3 -2 1 0.00 -1.70 1.91 o -2 -2 1 663.60 642.05 15.07 o -1 -2 1 97.24 98.54 2.80 o 0 -2 1 2737.50 2834.92 80.81 o 1 -2 1 451.31 416.33 11.32 o 2 -2 1 56.57 75.63 3.89 o 3 -2 1 102.54 101.27 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833.95 21.96 o 3 0 1 337.33 373.50 11.32 o 4 0 1 413.21 405.69 12.75 o 5 0 1 1.30 2.11 4.50 o 6 0 1 595.67 608.91 19.44 o 7 0 1 1.94 3.21 9.82 o 8 0 1 327.06 327.74 27.82 o -9 1 1 227.67 250.62 27.96 o -8 1 1 164.79 16.78 20.32 o -7 1 1 280.83 283.21 14.46 o -6 1 1 28.41 24.14 6.07 o -5 1 1 58.32 60.22 4.77 o -4 1 1 3.50 5.32 2.86 o -3 1 1 477.02 467.95 11.59 o -2 1 1 7.56 12.34 1.91 o -1 1 1 3318.90 3316.85 101.13 o 0 1 1 1398.68 1404.95 43.92 o 1 1 1 1257.10 1212.77 30.48 o 2 1 1 464.42 480.02 13.43 o 3 1 1 1051.43 1117.10 26.39 o 4 1 1 70.43 74.95 5.59 o 5 1 1 52.14 63.15 6.68 o 6 1 1 18.28 10.23 8.25 o 7 1 1 160.34 160.05 16.09 o 8 1 1 87.27 23.73 16.57 o -9 2 1 4.12 8.87 17.12 o -8 2 1 446.13 459.63 21.00 o -7 2 1 0.58 7.77 8.05 o -6 2 1 145.53 151.53 9.75 o -5 2 1 22.29 20.25 4.09 o -4 2 1 526.81 529.46 13.57 o -3 2 1 117.23 117.09 4.36 o -2 2 1 402.12 354.82 8.87 o -1 2 1 2046.18 2049.52 57.49 o 0 2 1 324.78 315.74 9.34 o 1 2 1 224.74 215.49 6.55 o 2 2 1 2306.15 2250.97 43.85 o 3 2 1 25.63 30.35 3.07 o 4 2 1 10.89 9.21 6.00 o 5 2 1 52.73 54.01 9.27 o 6 2 1 569.82 570.11 25.85 o 7 2 1 6.34 12.41 12.55 o 8 2 1 41.41 38.73 19.64 o -9 3 1 86.11 100.59 22.37 o -8 3 1 98.02 85.45 13.03 o -7 3 1 491.25 503.07 20.39 o -6 3 1 0.33 2.18 8.05 o -5 3 1 617.92 656.03 19.16 o -4 3 1 24.04 26.80 4.30 o -3 3 1 1211.12 1138.65 26.66 o -2 3 1 15.64 18.21 3.21 o -1 3 1 1366.48 1211.48 30.48 o 0 3 1 701.61 787.31 20.39 o 1 3 1 3267.30 3034.25 75.01 o 2 3 1 6.00 6.82 2.73 o 3 3 1 833.47 814.86 25.23 o 4 3 1 9.75 12.68 7.16 o 5 3 1 664.41 641.71 26.94 o 6 3 1 3.19 7.50 9.96 o 7 3 1 134.39 144.44 35.05 o 8 3 1 21.46 2.11 26.39 o -9 4 1 0.09 5.39 16.98 o -8 4 1 322.26 342.88 27.89 o -7 4 1 8.12 10.09 8.80 o -6 4 1 539.16 546.85 20.73 o -5 4 1 57.20 62.94 6.41 o -4 4 1 1208.23 1245.92 31.57 o -3 4 1 801.65 791.40 21.82 o -2 4 1 676.01 581.56 24.14 o -1 4 1 346.48 381.14 10.91 o 0 4 1 1275.57 1356.05 34.37 o 1 4 1 10.57 9.75 3.21 o 2 4 1 541.10 520.73 20.25 o 3 4 1 73.57 75.01 8.87 o 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