#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236009.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_2236009_Fobs loop_ _publ_author_name 'Khalaji, Aliakbar Dehno' 'Du\N,N'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2-diamine-\k^2^N,N']dibromidomercury(II) ; _journal_coeditor_code WM2653 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1044 _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 93.487(2) _cell_angle_beta 93.163(2) _cell_angle_gamma 96.912(2) _cell_length_a 7.78470(10) _cell_length_b 7.7944(2) _cell_length_c 21.1957(8) _exptl_crystal_F_000 744 _reflns_d_resolution_high 0.7995 _[local]_cod_data_source_file wm2653Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.21 _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 6187.49 6360.07 81.80 o 3 0 0 2887.68 2720.00 42.45 o 4 0 0 9016.29 8940.78 103.17 o 5 0 0 535.27 487.86 27.69 o 6 0 0 124.55 136.76 21.36 o 7 0 0 6677.12 6773.72 153.63 o 8 0 0 3303.07 3347.72 107.38 o 9 0 0 139.55 92.63 41.89 < -9 1 0 695.42 748.45 57.49 o -8 1 0 462.39 557.58 48.49 o -7 1 0 3339.36 3489.40 83.07 o -6 1 0 850.70 762.79 31.48 o -5 1 0 1086.40 961.39 34.01 o -4 1 0 18550.14 18841.55 139.99 o -3 1 0 23206.62 23080.66 157.56 o -2 1 0 17845.79 17704.75 114.97 o -1 1 0 5268.42 5537.27 58.47 o 1 1 0 9999.76 9948.13 108.37 o 2 1 0 411.95 463.55 23.33 o 3 1 0 1245.82 1117.12 36.83 o 4 1 0 19328.12 19446.36 177.52 o 5 1 0 4739.19 4678.62 82.22 o 6 1 0 4666.30 4704.20 105.28 o 7 1 0 176.59 138.02 39.64 o 8 1 0 1084.28 1040.38 71.96 o 9 1 0 587.21 640.65 92.20 o -9 2 0 2011.15 1967.76 99.65 o -8 2 0 440.37 519.91 43.15 o -7 2 0 348.89 324.82 27.13 o -6 2 0 2006.46 1954.12 49.33 o -5 2 0 10655.46 10215.47 103.17 o -4 2 0 2552.32 2694.56 43.15 o -3 2 0 5423.30 5415.97 55.38 o -2 2 0 4880.95 5057.70 57.35 o -1 2 0 19939.09 19078.67 151.52 o 0 2 0 5523.93 5844.38 51.30 o 1 2 0 376.61 457.08 19.40 o 2 2 0 16665.90 16955.04 169.93 o 3 2 0 17473.05 18795.87 215.19 o 4 2 0 312.89 191.43 25.86 o 5 2 0 791.90 805.94 42.59 o 6 2 0 7948.05 8275.12 150.39 o 7 2 0 583.60 597.64 50.04 o 8 2 0 329.94 415.76 62.55 o 9 2 0 621.74 673.54 94.73 o -9 3 0 939.65 871.01 90.10 o -8 3 0 712.90 798.63 59.31 o -7 3 0 80.54 167.40 25.30 o -6 3 0 360.64 711.06 37.39 o -5 3 0 12817.17 12542.62 128.61 o -4 3 0 6105.11 6210.66 83.49 o -3 3 0 11529.88 10478.59 97.83 o -2 3 0 3571.01 3784.14 64.65 o -1 3 0 22298.70 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1512.22 1495.07 103.17 o -6 -1 2 12635.43 12674.46 162.06 o -5 -1 2 10757.06 10978.11 133.10 o -4 -1 2 12099.57 12292.29 135.92 o -3 -1 2 6033.62 5666.86 78.99 o -2 -1 2 17456.80 18336.96 173.58 o -1 -1 2 1664.65 1582.64 55.38 o 0 -1 2 25044.88 25919.71 267.61 o 1 -1 2 2011.95 1965.37 32.89 o 2 -1 2 54526.15 54394.56 277.17 o 3 -1 2 9696.43 9946.59 76.46 o 4 -1 2 21937.07 22529.83 147.02 o 5 -1 2 1685.78 1599.22 41.32 o 6 -1 2 1032.96 1104.47 33.87 o 7 -1 2 2251.55 2215.98 65.08 o 8 -1 2 507.68 612.82 49.48 o 9 -1 2 875.65 894.91 59.88 o -9 0 2 296.35 180.19 52.57 o -8 0 2 2057.95 1950.75 121.44 o -7 0 2 7112.02 7117.24 205.63 o -6 0 2 64.00 86.30 23.61 o -5 0 2 121.32 108.23 18.13 o -4 0 2 11329.59 11326.27 121.16 o -3 0 2 2696.03 2393.78 44.84 o -2 0 2 7180.14 7668.77 96.70 o -1 0 2 26292.16 26589.45 272.25 o 1 0 2 9026.52 9506.09 92.91 o 2 0 2 6577.64 6460.15 71.68 o 3 0 2 4174.20 3944.23 51.86 o 4 0 2 13025.05 13493.19 132.82 o 5 0 2 207.05 248.78 23.19 o 6 0 2 1734.12 1666.55 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