#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223962.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_2223962_Fobs loop_ _publ_author_name 'Rekik, Walid' 'Na\"ili, Houcine' 'Mhiri, Tahar' 'Bataille, Thierry' _publ_section_title ; Ethylenediammonium tetraaquadisulfatomagnesium(II) ; _journal_coeditor_code PB2011 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1404 _journal_page_last m1405 _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 74.909 _cell_angle_beta 72.378 _cell_angle_gamma 79.564 _cell_length_a 6.7847 _cell_length_b 7.0721 _cell_length_c 7.2217 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file pb2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.01 _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 0 569.19 593.53 30.51 o 2 0 0 719.68 909.29 104.48 o 3 0 0 227.32 276.40 33.18 o 4 0 0 223.31 251.67 12.08 o 5 0 0 119.69 128.23 5.28 o 6 0 0 244.54 268.20 13.09 o 7 0 0 0.66 0.31 0.57 o 8 0 0 37.29 32.95 3.39 o -8 1 0 1.29 1.51 1.06 o -7 1 0 151.10 171.47 17.22 o -6 1 0 62.80 74.56 6.19 o -5 1 0 0.57 7.20 1.17 o -4 1 0 80.49 82.29 4.75 o -3 1 0 251.92 330.28 44.70 o 0 1 0 124.46 137.52 6.89 o 1 1 0 97.67 97.97 4.60 o 3 1 0 250.55 216.37 27.08 o 4 1 0 900.91 879.87 66.78 o 5 1 0 337.33 342.74 27.75 o 6 1 0 33.45 36.49 2.22 o 7 1 0 95.69 99.98 7.03 o 8 1 0 61.24 74.55 11.96 o -7 2 0 102.10 122.11 12.78 o -6 2 0 28.78 31.83 2.34 o -5 2 0 458.07 531.32 36.99 o -4 2 0 29.60 32.76 2.68 o -3 2 0 879.02 1033.07 108.41 o -2 2 0 118.50 118.84 17.86 o -1 2 0 1463.98 1585.77 109.99 o 0 2 0 76.14 81.24 3.74 o 1 2 0 1529.92 1373.20 123.26 o 2 2 0 635.27 610.84 39.91 o 3 2 0 1013.35 965.45 47.50 o 4 2 0 200.85 204.10 8.78 o 5 2 0 60.46 61.82 4.36 o 6 2 0 51.60 46.19 7.26 o 7 2 0 24.71 24.99 2.22 o -7 3 0 43.93 46.10 5.05 o -6 3 0 119.10 149.37 6.97 o -5 3 0 9.23 9.30 1.39 o -4 3 0 847.78 1035.10 42.39 o -3 3 0 1301.55 1592.66 112.72 o -2 3 0 9.80 12.87 0.78 o 0 3 0 4.84 6.35 0.92 o 2 3 0 1135.40 1151.59 67.06 o 3 3 0 7.16 9.45 0.54 o 4 3 0 143.49 145.94 11.46 o 5 3 0 0.06 0.01 0.27 o 6 3 0 129.44 133.28 10.39 o 7 3 0 16.34 14.09 1.61 o 8 3 0 41.24 29.52 4.57 o -7 4 0 19.06 16.21 2.28 o -6 4 0 7.51 6.02 0.90 o -5 4 0 64.63 66.99 10.62 o -4 4 0 360.08 375.58 44.62 o -3 4 0 96.48 97.99 13.24 o -2 4 0 18.47 17.35 2.06 o -1 4 0 10.39 9.36 2.21 o 0 4 0 831.20 759.99 126.35 o 1 4 0 1959.12 1863.36 181.43 o 2 4 0 196.41 180.07 15.16 o 3 4 0 19.44 23.22 1.53 o 4 4 0 29.70 32.76 2.96 o 5 4 0 280.82 299.91 29.12 o 6 4 0 91.68 98.08 11.99 o 7 4 0 0.56 1.71 0.81 o -6 5 0 40.70 38.53 5.85 o -5 5 0 19.38 15.99 3.13 o -4 5 0 6.27 6.35 0.69 o -3 5 0 162.22 168.83 19.20 o -2 5 0 48.42 51.05 6.91 o -1 5 0 138.25 126.65 20.78 o 0 5 0 442.44 516.38 22.96 o 1 5 0 12.53 11.59 1.14 o 2 5 0 0.49 0.45 0.23 o 3 5 0 20.27 22.08 1.78 o 4 5 0 99.98 105.24 8.53 o 5 5 0 156.92 179.95 16.10 o 6 5 0 4.07 3.53 1.35 o 7 5 0 47.12 52.74 4.32 o -5 6 0 10.78 10.13 1.98 o -4 6 0 49.01 50.05 3.25 o -3 6 0 0.85 0.83 0.56 o -2 6 0 46.97 52.31 7.32 o -1 6 0 156.52 150.35 27.29 o 0 6 0 123.03 116.13 13.00 o 1 6 0 112.72 111.71 16.97 o 2 6 0 6.24 3.91 0.45 o 3 6 0 62.83 60.82 4.49 o 4 6 0 10.49 11.29 0.82 o 5 6 0 27.15 25.29 2.32 o 6 6 0 1.56 1.53 0.52 o -4 7 0 27.84 17.10 3.54 o -3 7 0 89.96 109.59 15.67 o -2 7 0 259.75 280.09 38.20 o -1 7 0 1.05 1.24 0.87 o 0 7 0 80.21 69.34 5.49 o 1 7 0 7.48 6.01 1.34 o 2 7 0 166.53 182.07 16.04 o 3 7 0 6.17 6.62 0.80 o 4 7 0 0.07 0.55 0.66 o 5 7 0 1.72 1.26 0.72 o -2 8 0 1.31 3.16 1.74 o -1 8 0 1.31 1.50 0.94 o 0 8 0 12.15 10.75 2.14 o 1 8 0 86.56 99.79 9.64 o 2 8 0 89.74 103.96 8.40 o 3 8 0 0.19 0.35 0.42 o 4 8 0 20.35 24.86 2.10 o -3 -8 1 164.27 212.33 17.51 o -2 -8 1 61.01 67.05 5.21 o -1 -8 1 1.00 0.79 0.51 o 0 -8 1 0.52 -0.31 0.93 o 1 -8 1 3.50 1.41 1.47 o 2 -8 1 11.15 9.08 2.39 o -5 -7 1 0.95 0.21 0.61 o -4 -7 1 130.25 164.22 14.05 o -3 -7 1 10.01 9.33 1.36 o -2 -7 1 35.34 35.85 3.38 o -1 -7 1 13.18 10.91 1.59 o 0 -7 1 0.04 -0.37 0.59 o 1 -7 1 93.65 90.41 10.48 o 2 -7 1 125.27 126.37 21.70 o 3 -7 1 14.31 14.61 1.55 o 4 -7 1 87.57 84.72 20.57 o -6 -6 1 29.19 31.48 4.47 o -5 -6 1 169.92 206.92 16.45 o -4 -6 1 19.93 17.16 1.24 o -3 -6 1 0.36 0.16 0.57 o -2 -6 1 97.53 101.93 7.68 o -1 -6 1 32.46 29.02 2.28 o 0 -6 1 577.91 545.16 73.80 o 1 -6 1 149.61 147.29 24.48 o 2 -6 1 19.66 15.54 1.19 o 3 -6 1 4.78 3.41 1.31 o 4 -6 1 43.43 38.72 3.63 o 5 -6 1 20.90 18.81 1.69 o -6 -5 1 124.43 167.26 11.18 o -5 -5 1 33.85 33.13 2.01 o -4 -5 1 46.27 46.36 3.86 o -3 -5 1 2.85 2.30 0.44 o -2 -5 1 39.40 34.65 2.80 o -1 -5 1 1064.04 1200.79 64.35 o 0 -5 1 483.28 550.42 25.87 o 1 -5 1 181.88 152.54 42.97 o 2 -5 1 159.63 145.61 19.58 o 3 -5 1 90.08 75.82 15.92 o 4 -5 1 105.77 113.94 14.03 o 5 -5 1 153.54 167.82 24.56 o 6 -5 1 24.01 22.38 3.35 o -7 -4 1 45.59 51.62 6.70 o -6 -4 1 9.59 8.55 1.16 o -5 -4 1 58.58 59.52 4.90 o -4 -4 1 30.02 29.33 1.74 o -3 -4 1 79.47 95.46 4.04 o -2 -4 1 864.92 886.65 62.60 o -1 -4 1 129.02 134.22 8.65 o 0 -4 1 5.39 5.62 0.73 o 1 -4 1 294.93 355.12 67.48 o 2 -4 1 50.98 65.33 7.51 o 3 -4 1 210.97 238.63 42.17 o 4 -4 1 123.06 144.03 8.72 o 5 -4 1 28.66 26.27 1.97 o 6 -4 1 99.72 116.39 10.78 o 7 -4 1 3.71 3.82 1.24 o -7 -3 1 57.40 58.56 4.41 o -6 -3 1 155.32 167.05 10.75 o -5 -3 1 329.53 345.75 21.22 o -4 -3 1 155.43 157.68 9.67 o -3 -3 1 1119.48 1139.41 56.59 o -2 -3 1 242.06 264.75 15.12 o -1 -3 1 21.04 23.63 1.79 o 0 -3 1 1.97 2.15 0.37 o 1 -3 1 5.68 11.36 0.63 o 2 -3 1 584.83 812.97 83.66 o 3 -3 1 382.23 478.32 79.32 o 4 -3 1 52.50 61.00 2.67 o 5 -3 1 158.25 184.91 8.72 o 6 -3 1 1.56 1.19 0.63 o 7 -3 1 3.05 3.47 0.84 o -7 -2 1 4.66 3.79 0.80 o -6 -2 1 19.01 20.12 1.66 o -5 -2 1 97.87 96.00 16.88 o -4 -2 1 1328.45 1410.42 125.69 o -3 -2 1 39.03 40.04 2.75 o -2 -2 1 438.94 396.13 17.80 o 0 -2 1 481.62 414.45 20.73 o 2 -2 1 983.47 1416.87 124.78 o 3 -2 1 41.95 50.80 7.29 o 4 -2 1 22.25 25.16 1.34 o 5 -2 1 302.85 347.78 14.77 o 6 -2 1 144.60 170.26 9.95 o 7 -2 1 28.80 26.91 3.25 o 8 -2 1 0.01 0.35 0.89 o -8 -1 1 41.54 27.60 4.73 o -7 -1 1 29.57 30.72 2.76 o -6 -1 1 147.68 153.29 17.41 o -5 -1 1 434.05 454.01 57.15 o -4 -1 1 335.01 364.36 48.87 o 4 -1 1 252.53 288.76 12.67 o 5 -1 1 813.36 943.07 38.46 o 6 -1 1 121.68 139.67 6.11 o 7 -1 1 19.41 20.88 1.83 o 8 -1 1 10.64 10.83 1.41 o -8 0 1 5.90 5.59 1.49 o -7 0 1 104.28 103.41 10.79 o -6 0 1 125.20 133.19 20.36 o -5 0 1 40.66 41.71 2.16 o -4 0 1 80.36 84.94 3.10 o -3 0 1 12.45 14.49 1.18 o -2 0 1 244.34 234.84 66.42 o 0 0 1 25.60 23.37 1.53 o 1 0 1 118.73 152.89 19.92 o 2 0 1 1585.13 1370.85 80.85 o 3 0 1 83.55 101.18 4.19 o 4 0 1 7.77 6.49 0.84 o 5 0 1 127.24 139.42 6.43 o 6 0 1 41.50 48.25 2.51 o 7 0 1 74.66 78.45 6.89 o 8 0 1 41.77 38.96 3.42 o -7 1 1 174.07 153.43 20.07 o -6 1 1 32.08 31.20 2.24 o -5 1 1 268.92 339.88 13.56 o -4 1 1 37.60 44.88 1.89 o 0 1 1 786.53 819.53 65.71 o 4 1 1 0.17 0.10 0.15 o 5 1 1 33.10 36.89 1.51 o 6 1 1 109.28 111.85 8.83 o 7 1 1 0.06 -0.12 0.32 o 8 1 1 97.71 102.18 7.12 o -7 2 1 5.07 4.00 1.26 o -6 2 1 15.28 10.86 2.45 o -5 2 1 1.79 1.06 0.72 o -4 2 1 122.94 138.98 5.93 o -3 2 1 1091.36 1020.28 161.12 o -2 2 1 213.80 176.62 32.38 o 0 2 1 295.43 301.83 58.45 o 2 2 1 1705.16 1498.36 115.26 o 3 2 1 321.16 333.11 22.74 o 4 2 1 96.10 101.64 5.66 o 5 2 1 68.20 68.53 2.03 o 6 2 1 236.59 257.62 10.99 o 7 2 1 80.74 98.80 9.07 o -7 3 1 7.06 5.68 0.99 o -6 3 1 4.27 2.60 0.79 o -5 3 1 228.75 213.40 46.34 o -4 3 1 607.91 559.84 127.27 o -3 3 1 40.42 29.89 5.94 o -2 3 1 4.08 2.50 0.66 o -1 3 1 8.65 6.64 0.73 o 0 3 1 140.32 126.30 6.77 o 1 3 1 370.98 305.17 33.18 o 2 3 1 952.26 941.51 84.07 o 3 3 1 180.61 169.62 12.00 o 4 3 1 38.12 45.21 2.11 o 5 3 1 946.51 945.96 79.61 o 6 3 1 131.33 138.10 10.50 o 7 3 1 7.12 5.25 1.19 o 8 3 1 1.57 1.65 1.32 o -6 4 1 73.61 75.61 8.32 o -5 4 1 241.01 274.50 32.41 o -4 4 1 154.77 132.72 6.55 o -3 4 1 64.15 52.80 13.32 o -2 4 1 228.82 206.30 47.53 o -1 4 1 20.66 17.04 2.96 o 0 4 1 1.20 0.96 0.20 o 1 4 1 136.08 139.97 13.22 o 2 4 1 176.40 181.56 15.80 o 3 4 1 360.34 353.14 24.80 o 4 4 1 239.17 239.76 20.51 o 5 4 1 0.37 0.48 0.40 o 6 4 1 21.55 17.64 1.77 o 7 4 1 4.36 3.14 0.94 o 8 4 1 1.65 1.81 1.32 o -6 5 1 35.29 30.23 2.64 o -5 5 1 31.55 28.25 3.82 o -4 5 1 39.78 41.78 5.43 o -3 5 1 0.83 -0.01 0.38 o -2 5 1 281.83 322.47 40.05 o -1 5 1 503.01 551.12 64.13 o 0 5 1 3.15 2.64 0.32 o 1 5 1 6.15 5.46 0.87 o 2 5 1 134.63 126.22 13.73 o 3 5 1 273.07 287.61 21.66 o 4 5 1 15.98 13.92 1.53 o 5 5 1 1.20 1.38 0.31 o 6 5 1 4.95 4.93 0.82 o 7 5 1 4.70 2.65 0.94 o -5 6 1 4.60 3.01 1.02 o -4 6 1 3.87 2.84 0.69 o -3 6 1 40.87 44.84 7.75 o -2 6 1 341.56 370.33 47.27 o -1 6 1 12.72 11.64 1.18 o 0 6 1 40.62 40.53 6.07 o 1 6 1 241.65 257.37 44.01 o 2 6 1 441.18 475.16 42.50 o 3 6 1 16.66 16.05 1.17 o 4 6 1 50.17 47.80 6.45 o 5 6 1 1.21 1.67 0.34 o 6 6 1 27.19 23.41 2.99 o -4 7 1 45.10 43.37 7.77 o -3 7 1 40.35 47.56 6.02 o -2 7 1 28.25 38.23 2.74 o -1 7 1 15.88 14.13 1.29 o 0 7 1 6.69 5.92 1.07 o 1 7 1 73.42 72.54 13.67 o 2 7 1 0.14 0.58 0.28 o 3 7 1 4.79 4.66 0.46 o 4 7 1 1.72 2.30 0.44 o 5 7 1 18.07 16.93 1.92 o 6 7 1 157.11 205.68 18.76 o -2 8 1 3.87 4.19 1.68 o -1 8 1 10.77 10.58 1.86 o 0 8 1 39.74 37.36 3.61 o 1 8 1 0.29 0.22 0.69 o 2 8 1 28.98 28.49 2.99 o 3 8 1 11.96 13.40 1.51 o 4 8 1 26.73 34.91 4.08 o 5 8 1 39.81 42.51 6.75 o 1 9 1 2.18 2.41 0.91 o 2 9 1 2.28 2.42 0.87 o -1 -8 2 24.65 18.62 3.81 o 0 -8 2 0.00 -0.05 0.82 o 1 -8 2 13.57 8.38 1.68 o -4 -7 2 71.89 77.13 4.70 o -3 -7 2 0.40 0.69 0.77 o -2 -7 2 50.66 48.24 3.70 o -1 -7 2 51.73 56.15 4.99 o 0 -7 2 248.74 249.36 28.90 o 1 -7 2 105.62 99.88 7.71 o 2 -7 2 3.93 3.67 1.94 o 3 -7 2 54.19 37.47 5.88 o -5 -6 2 6.81 5.86 0.91 o -4 -6 2 4.19 3.85 0.83 o -3 -6 2 74.87 84.88 6.43 o -2 -6 2 4.60 4.97 0.93 o -1 -6 2 304.37 303.09 23.34 o 0 -6 2 182.22 204.22 18.11 o 1 -6 2 14.75 13.60 1.03 o 2 -6 2 31.66 29.97 4.28 o 3 -6 2 17.60 12.29 1.52 o 4 -6 2 114.90 112.50 13.99 o 5 -6 2 92.82 81.30 15.66 o -6 -5 2 0.09 0.35 0.79 o -5 -5 2 79.34 91.15 6.02 o -4 -5 2 29.31 31.94 2.46 o -3 -5 2 1.48 1.91 0.52 o -2 -5 2 120.86 123.51 11.40 o -1 -5 2 59.36 59.56 5.99 o 0 -5 2 92.91 86.66 8.27 o 1 -5 2 289.67 291.41 49.57 o 2 -5 2 75.80 68.11 9.20 o 3 -5 2 66.67 81.76 13.95 o 4 -5 2 61.68 72.21 9.50 o 5 -5 2 7.15 6.25 1.40 o 6 -5 2 21.97 17.44 2.22 o -6 -4 2 54.63 53.32 5.54 o -5 -4 2 6.81 6.32 0.89 o -4 -4 2 62.01 70.69 5.59 o -3 -4 2 472.05 497.13 25.74 o -2 -4 2 303.24 306.96 25.38 o -1 -4 2 117.82 121.16 6.03 o 0 -4 2 680.55 709.48 27.82 o 1 -4 2 273.12 368.42 13.99 o 2 -4 2 108.18 159.63 10.57 o 3 -4 2 9.28 7.16 1.45 o 4 -4 2 1.34 0.50 0.89 o 5 -4 2 0.19 0.51 0.92 o 6 -4 2 0.01 -0.64 0.64 o 7 -4 2 69.74 73.80 6.37 o -7 -3 2 4.32 2.91 1.15 o -6 -3 2 2.94 2.34 0.33 o -5 -3 2 39.21 38.00 3.28 o -4 -3 2 784.68 841.85 53.06 o -3 -3 2 361.56 372.35 20.18 o -2 -3 2 11.86 13.15 2.83 o 2 -3 2 495.96 598.71 58.41 o 3 -3 2 19.98 20.58 2.00 o 4 -3 2 84.26 108.32 18.59 o 5 -3 2 153.42 164.80 9.27 o 6 -3 2 135.78 172.81 10.53 o 7 -3 2 8.03 7.22 1.34 o -7 -2 2 7.87 5.72 0.83 o -6 -2 2 27.29 22.74 2.28 o -5 -2 2 520.96 539.59 53.27 o -4 -2 2 16.56 16.42 1.51 o -3 -2 2 342.79 330.79 17.90 o -2 -2 2 41.24 37.17 1.78 o 0 -2 2 4.50 4.59 2.95 o 2 -2 2 201.38 293.67 12.04 o 3 -2 2 645.35 936.01 53.58 o 4 -2 2 361.09 413.20 62.24 o 5 -2 2 354.42 391.09 23.26 o 6 -2 2 11.55 10.54 1.11 o 7 -2 2 51.83 52.99 5.38 o 8 -2 2 3.75 1.74 0.98 o -7 -1 2 36.76 30.74 3.28 o -6 -1 2 370.51 375.74 37.62 o -5 -1 2 20.87 19.15 2.62 o -4 -1 2 492.93 479.54 46.48 o -3 -1 2 104.75 89.28 7.74 o 0 -1 2 6.41 7.38 1.15 o 3 -1 2 255.22 256.76 44.75 o 4 -1 2 151.88 179.45 26.34 o 5 -1 2 4.67 4.78 0.61 o 6 -1 2 22.89 25.12 1.83 o 7 -1 2 0.03 0.61 0.83 o 8 -1 2 0.77 1.85 1.45 o -7 0 2 133.68 133.53 15.92 o -6 0 2 0.03 -0.15 0.45 o -5 0 2 1.70 1.97 0.44 o -4 0 2 20.37 23.61 3.03 o -3 0 2 118.93 106.99 8.77 o -2 0 2 2593.88 2030.26 108.79 o -1 0 2 149.16 131.95 5.62 o 0 0 2 2552.09 2699.34 402.31 o 1 0 2 19.05 22.41 1.21 o 2 0 2 1191.23 1430.73 112.12 o 3 0 2 47.12 61.35 6.07 o 4 0 2 30.90 35.94 2.99 o 5 0 2 14.64 12.02 0.78 o 6 0 2 29.45 32.20 2.02 o 7 0 2 134.51 155.91 11.19 o 8 0 2 90.40 103.60 8.56 o -7 1 2 28.09 23.15 2.47 o -6 1 2 5.50 4.40 0.68 o -5 1 2 20.09 18.83 4.39 o -4 1 2 64.46 58.93 14.87 o -3 1 2 1383.80 1378.82 293.88 o 0 1 2 57.39 47.68 6.11 o 1 1 2 2810.19 3088.80 369.65 o 3 1 2 84.44 91.67 10.40 o 4 1 2 0.36 0.35 0.20 o 5 1 2 0.58 1.05 0.21 o 6 1 2 347.67 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