#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180935 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/15/2201557.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_2201557_Fobs loop_ _publ_author_name 'Wicke, Lena' 'Alig, Edith' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Redetermination of silicon(IV) acetate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o927 _journal_page_last o928 _journal_volume 58 _journal_year 2002 _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3086 _cell_length_b 7.3086 _cell_length_c 11.2295 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.6571 _cod_data_source_file ob6152Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa152' _shelx_refln_list_code 4 _shelx_f_calc_maximum 44.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, -z' '-x, -y, z' 'y, -x, -z' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 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 1 0 1008.03 954.93 23.07 o 0 2 0 936.80 982.32 5.53 o 2 2 0 281.20 260.17 4.16 o 1 3 0 655.30 618.62 12.34 o 2 3 0 384.70 411.69 1.79 o 3 3 0 366.65 417.11 6.69 o 0 4 0 437.67 481.32 16.89 o 1 4 0 128.73 132.66 1.51 o 2 4 0 617.64 616.66 9.03 o 3 4 0 37.26 43.74 0.49 o 4 4 0 196.52 186.09 2.28 o 1 5 0 0.09 0.07 0.27 o 2 5 0 421.64 442.78 4.49 o 3 5 0 686.57 606.51 65.49 o 4 5 0 53.08 58.44 0.88 o 5 5 0 8.12 8.07 0.27 o 0 6 0 305.02 286.55 15.16 o 1 6 0 5.66 5.97 0.29 o 2 6 0 56.79 53.22 1.34 o 3 6 0 20.19 19.24 0.90 o 4 6 0 26.32 28.22 0.24 o 5 6 0 1.70 2.00 0.19 o 6 6 0 57.32 63.09 1.41 o 1 7 0 66.10 67.51 2.37 o 2 7 0 70.20 68.66 1.37 o 3 7 0 101.86 103.78 2.95 o 4 7 0 51.57 53.09 0.79 o 5 7 0 4.10 4.61 0.19 o 6 7 0 3.56 3.72 0.20 o 7 7 0 0.08 0.16 0.24 o 0 8 0 3.98 3.97 0.75 o 1 8 0 5.51 5.67 0.22 o 2 8 0 80.17 81.90 1.70 o 3 8 0 5.81 5.77 0.42 o 4 8 0 19.37 19.56 0.75 o 5 8 0 4.24 4.61 0.20 o 6 8 0 3.32 3.30 0.19 o 7 8 0 2.86 2.62 0.19 o 1 9 0 19.45 19.83 0.73 o 2 9 0 8.20 8.07 0.34 o 3 9 0 0.07 0.19 0.21 o 4 9 0 8.38 8.92 0.36 o 5 9 0 22.60 21.26 0.65 o 6 9 0 2.79 2.80 0.20 o 0 10 0 5.17 6.68 0.36 o 1 10 0 15.45 13.86 0.94 o 2 10 0 0.01 0.14 0.26 o 3 10 0 0.14 0.29 0.25 o 4 10 0 10.22 9.59 0.29 o 1 11 0 0.67 1.29 0.19 o -1 2 1 1042.91 979.92 23.68 o 0 2 1 93.33 91.48 0.55 o 1 2 1 1043.35 984.16 9.70 o -2 3 1 266.24 283.94 2.93 o -1 3 1 78.31 84.84 1.27 o 0 3 1 2.50 0.88 0.30 o 1 3 1 78.24 84.37 0.83 o 2 3 1 260.03 284.73 2.92 o -3 4 1 366.56 373.66 4.54 o -2 4 1 349.63 341.12 5.88 o -1 4 1 3.65 5.45 0.31 o 0 4 1 117.16 131.07 2.88 o 1 4 1 3.59 5.78 0.30 o 2 4 1 349.65 338.07 4.00 o 3 4 1 365.39 369.33 5.08 o -4 5 1 224.88 222.25 2.99 o -3 5 1 50.79 52.66 0.69 o -2 5 1 80.33 81.43 1.16 o -1 5 1 79.71 80.43 1.16 o 0 5 1 166.11 157.96 3.22 o 1 5 1 79.72 81.41 1.68 o 2 5 1 81.43 82.06 1.59 o 3 5 1 50.81 53.83 0.78 o 4 5 1 227.27 225.18 2.84 o -5 6 1 15.00 14.58 0.28 o -4 6 1 67.23 67.50 0.65 o -3 6 1 202.79 202.99 4.35 o -2 6 1 31.06 28.58 0.60 o -1 6 1 88.57 89.15 2.57 o 0 6 1 38.25 38.08 0.80 o 1 6 1 88.91 87.95 1.24 o 2 6 1 30.99 28.05 0.47 o 3 6 1 203.80 204.35 3.44 o 4 6 1 67.04 67.70 0.96 o 5 6 1 14.38 14.48 0.24 o -6 7 1 0.20 0.05 0.18 o -5 7 1 0.07 0.33 0.21 o -4 7 1 33.40 34.86 0.64 o -3 7 1 31.92 32.57 0.81 o -2 7 1 90.79 92.96 2.71 o -1 7 1 26.16 26.47 0.99 o 0 7 1 73.73 67.53 1.26 o 1 7 1 26.13 25.66 0.57 o 2 7 1 90.15 91.11 1.57 o 3 7 1 31.86 32.68 0.91 o 4 7 1 32.99 35.63 0.73 o 5 7 1 0.07 0.19 0.21 o 6 7 1 0.26 0.29 0.19 o -7 8 1 4.30 4.18 0.21 o -6 8 1 1.02 1.01 0.19 o -5 8 1 15.48 16.03 0.31 o -4 8 1 1.49 1.55 0.22 o -3 8 1 17.00 17.14 0.73 o -2 8 1 36.65 35.39 1.34 o -1 8 1 43.92 45.15 1.52 o 0 8 1 0.52 0.44 0.19 o 1 8 1 43.14 44.54 1.45 o 2 8 1 36.68 35.26 0.81 o 3 8 1 17.24 16.29 0.39 o 4 8 1 1.46 1.17 0.20 o 5 8 1 15.18 15.49 0.37 o 6 8 1 1.03 1.07 0.17 o 7 8 1 4.40 4.21 0.15 o -6 9 1 4.84 4.89 0.22 o -5 9 1 1.43 1.55 0.24 o -4 9 1 14.88 15.99 0.39 o -3 9 1 3.21 3.48 0.31 o -2 9 1 26.56 27.34 1.73 o -1 9 1 5.04 5.15 0.41 o 0 9 1 0.35 0.50 0.20 o 1 9 1 5.07 5.51 0.20 o 2 9 1 26.91 28.38 0.94 o 3 9 1 3.20 3.14 0.29 o 4 9 1 14.65 14.72 0.30 o 5 9 1 1.43 1.65 0.18 o 6 9 1 4.80 4.84 0.16 o -4 10 1 0.91 0.71 0.24 o -3 10 1 1.46 2.09 0.20 o -2 10 1 2.85 3.01 0.33 o -1 10 1 6.41 6.38 0.35 o 0 10 1 1.20 1.65 0.22 o 1 10 1 6.50 6.11 0.17 o 2 10 1 2.85 3.25 0.17 o 3 10 1 1.45 1.92 0.21 o 4 10 1 0.91 0.83 0.19 o -1 11 1 2.46 1.33 0.56 o 0 11 1 7.10 5.91 1.51 o -1 1 2 2014.88 2045.58 8.65 o 0 1 2 430.55 396.04 4.99 o 1 1 2 1993.69 2039.89 39.51 o -1 2 2 1762.72 1822.66 42.08 o 0 2 2 12.32 9.61 0.32 o 1 2 2 1761.40 1849.02 29.04 o -3 3 2 209.06 228.01 5.67 o -2 3 2 110.70 116.25 1.61 o -1 3 2 1144.68 1200.44 22.69 o 0 3 2 248.83 259.18 4.26 o 1 3 2 1138.73 1153.03 8.77 o 2 3 2 110.69 116.31 1.37 o 3 3 2 209.95 225.85 3.99 o -4 4 2 401.07 437.42 7.08 o -3 4 2 96.84 97.52 1.10 o -2 4 2 177.59 176.31 1.21 o -1 4 2 371.67 362.65 3.94 o 1 4 2 371.47 374.69 2.70 o 2 4 2 176.22 174.18 2.25 o 3 4 2 97.01 98.24 1.09 o 4 4 2 404.32 427.43 2.33 o -5 5 2 35.58 34.62 0.39 o -4 5 2 28.98 29.52 0.38 o -3 5 2 403.74 409.09 8.50 o -2 5 2 304.74 320.39 5.74 o -1 5 2 19.45 17.63 0.74 o 0 5 2 67.76 62.89 1.42 o 1 5 2 18.94 17.27 0.25 o 2 5 2 304.82 317.36 5.36 o 3 5 2 403.74 418.28 7.19 o 4 5 2 28.87 31.03 0.53 o 5 5 2 36.64 35.97 1.08 o -6 6 2 21.95 23.03 0.33 o -5 6 2 2.94 2.74 0.21 o -4 6 2 28.09 28.00 0.66 o -3 6 2 22.53 22.42 0.57 o -2 6 2 49.39 45.81 0.61 o -1 6 2 39.34 37.67 1.22 o 0 6 2 579.79 594.73 15.51 o 1 6 2 39.22 39.48 0.62 o 2 6 2 51.26 48.19 1.20 o 3 6 2 22.49 23.04 0.52 o 4 6 2 27.84 28.59 0.45 o 5 6 2 2.93 2.76 0.18 o 6 6 2 22.25 23.72 0.68 o -7 7 2 19.11 18.22 0.47 o -6 7 2 0.17 0.02 0.21 o -5 7 2 6.15 6.50 0.22 o -4 7 2 20.49 21.70 0.59 o -3 7 2 71.03 72.01 1.64 o -2 7 2 60.50 57.55 1.34 o -1 7 2 47.02 46.36 1.72 o 0 7 2 111.24 106.07 2.53 o 1 7 2 47.49 47.98 0.77 o 2 7 2 60.53 57.28 1.58 o 3 7 2 71.24 71.29 1.52 o 4 7 2 20.57 22.36 0.33 o 5 7 2 6.29 6.74 0.18 o 6 7 2 0.17 0.54 0.14 o 7 7 2 18.60 18.63 0.33 o -7 8 2 0.50 0.50 0.20 o -6 8 2 2.35 2.54 0.20 o -5 8 2 14.78 14.21 0.39 o -4 8 2 39.41 37.94 1.14 o -3 8 2 8.98 9.17 0.32 o -2 8 2 50.19 53.42 1.99 o -1 8 2 7.76 7.22 0.36 o 0 8 2 0.05 0.66 0.18 o 1 8 2 7.73 7.80 0.37 o 2 8 2 50.17 52.19 1.22 o 3 8 2 8.93 9.23 0.18 o 4 8 2 38.83 39.37 0.86 o 5 8 2 14.79 14.96 0.20 o 6 8 2 2.24 2.38 0.14 o 7 8 2 0.50 0.67 0.14 o -6 9 2 3.72 3.08 0.29 o -5 9 2 16.47 16.16 0.59 o -4 9 2 0.53 0.74 0.21 o -3 9 2 13.34 14.11 0.34 o -2 9 2 0.99 1.27 0.26 o -1 9 2 26.23 24.77 1.14 o 0 9 2 1.43 0.72 0.19 o 1 9 2 26.69 24.47 1.18 o 2 9 2 1.00 1.47 0.21 o 3 9 2 12.80 13.70 0.65 o 4 9 2 0.53 0.69 0.18 o 5 9 2 16.25 16.56 0.27 o 6 9 2 3.72 3.48 0.17 o -4 10 2 2.49 2.80 0.32 o -3 10 2 0.02 0.24 0.27 o -2 10 2 7.57 7.61 0.23 o -1 10 2 8.53 8.02 0.41 o 0 10 2 5.63 6.34 0.21 o 1 10 2 8.51 8.35 0.54 o 2 10 2 7.48 8.04 0.30 o 3 10 2 0.02 0.20 0.17 o 4 10 2 2.64 2.50 0.40 o -1 11 2 2.06 1.51 0.38 o 0 11 2 11.45 11.98 0.74 o 0 1 3 922.98 910.58 11.72 o -1 2 3 1056.91 1095.52 8.28 o 0 2 3 578.07 588.74 6.89 o 1 2 3 1041.93 1048.99 14.76 o -2 3 3 299.44 323.07 3.09 o -1 3 3 115.75 136.64 1.30 o 0 3 3 164.14 165.70 2.04 o 1 3 3 116.16 129.74 2.11 o 2 3 3 296.24 309.16 5.09 o -3 4 3 172.53 156.22 2.18 o -2 4 3 139.22 131.39 2.64 o -1 4 3 427.84 404.18 4.51 o 0 4 3 22.70 17.96 0.63 o 1 4 3 425.14 404.23 4.19 o 2 4 3 139.13 131.82 2.18 o 3 4 3 171.73 158.45 1.81 o -4 5 3 124.75 111.93 1.72 o -3 5 3 52.42 47.48 1.03 o -2 5 3 167.47 168.31 2.61 o -1 5 3 9.87 10.32 0.26 o 0 5 3 165.53 155.18 3.51 o 1 5 3 9.90 10.27 0.21 o 2 5 3 167.94 165.40 1.98 o 3 5 3 52.34 48.99 0.77 o 4 5 3 127.85 123.16 2.02 o -5 6 3 90.63 89.72 1.31 o -4 6 3 65.29 62.75 1.44 o -3 6 3 73.22 72.47 1.00 o -2 6 3 27.56 25.28 0.61 o -1 6 3 77.83 76.58 2.65 o 0 6 3 106.70 107.85 2.24 o 1 6 3 80.10 76.16 1.02 o 2 6 3 27.51 24.85 0.56 o 3 6 3 74.10 73.12 1.19 o 4 6 3 65.29 66.82 1.01 o 5 6 3 89.98 94.28 1.21 o -6 7 3 18.00 17.21 0.43 o -5 7 3 7.18 7.06 0.21 o -4 7 3 23.34 24.41 0.54 o -3 7 3 78.62 79.40 2.36 o -2 7 3 61.40 63.45 2.88 o -1 7 3 64.64 62.76 1.28 o 0 7 3 17.56 17.46 0.38 o 1 7 3 64.70 62.90 1.27 o 2 7 3 61.12 61.50 1.27 o 3 7 3 78.72 81.67 1.60 o 4 7 3 22.97 24.56 0.47 o 5 7 3 7.15 7.42 0.20 o 6 7 3 18.18 18.04 0.41 o -7 8 3 3.26 3.29 0.21 o -6 8 3 2.13 2.10 0.17 o -5 8 3 13.82 13.55 0.25 o -4 8 3 0.42 0.34 0.28 o -3 8 3 3.32 3.77 0.24 o -2 8 3 0.43 0.69 0.22 o -1 8 3 66.31 66.09 2.30 o 0 8 3 0.00 0.00 0.21 o 1 8 3 65.69 66.84 1.38 o 2 8 3 0.43 1.05 0.16 o 3 8 3 3.26 3.39 0.19 o 4 8 3 0.42 0.49 0.16 o 5 8 3 13.55 13.73 0.22 o 6 8 3 2.12 2.05 0.17 o 7 8 3 3.15 3.34 0.19 o -6 9 3 1.42 0.79 0.27 o -5 9 3 1.00 0.98 0.23 o -4 9 3 29.62 28.55 0.73 o -3 9 3 1.12 1.44 0.23 o -2 9 3 12.72 13.70 0.53 o -1 9 3 6.86 7.79 0.45 o 0 9 3 15.35 17.01 0.76 o 1 9 3 6.85 7.49 0.28 o 2 9 3 13.08 14.34 0.70 o 3 9 3 1.12 1.16 0.22 o 4 9 3 29.11 27.98 0.36 o 5 9 3 1.00 0.72 0.17 o 6 9 3 1.36 1.48 0.18 o -4 10 3 1.53 1.20 0.35 o -3 10 3 6.18 6.92 0.38 o -2 10 3 5.51 5.77 0.27 o -1 10 3 6.85 6.38 0.41 o 0 10 3 0.13 0.44 0.32 o 1 10 3 7.04 6.26 0.45 o 2 10 3 5.51 5.34 0.22 o 3 10 3 6.09 6.51 0.19 o 4 10 3 1.54 1.64 0.22 o 0 0 4 3.78 5.35 0.83 o -1 1 4 65.99 77.17 1.81 o 0 1 4 197.54 217.93 3.66 o 1 1 4 69.03 79.57 1.04 o -2 2 4 1268.66 1373.89 17.28 o -1 2 4 69.93 71.66 0.55 o 0 2 4 100.70 84.11 0.67 o 1 2 4 69.98 71.30 0.75 o 2 2 4 1259.93 1323.64 15.61 o -3 3 4 244.69 249.10 3.59 o -2 3 4 144.82 154.84 1.75 o -1 3 4 1001.45 968.61 19.78 o 0 3 4 275.31 268.52 4.41 o 1 3 4 1002.12 992.98 15.14 o 2 3 4 145.08 151.18 1.73 o 3 3 4 239.21 231.68 5.72 o -4 4 4 188.71 196.17 6.05 o -3 4 4 59.17 58.09 1.03 o -2 4 4 173.87 174.73 2.61 o -1 4 4 241.73 247.25 2.35 o 0 4 4 218.83 210.50 4.15 o 1 4 4 241.97 237.99 4.36 o 2 4 4 172.26 167.34 1.31 o 3 4 4 59.14 57.04 0.71 o 4 4 4 191.94 197.34 3.65 o -5 5 4 70.15 67.12 2.13 o -4 5 4 38.11 35.56 0.88 o -3 5 4 56.74 54.40 0.83 o -2 5 4 43.60 43.38 0.65 o -1 5 4 135.40 137.57 3.31 o 0 5 4 17.56 19.41 0.46 o 1 5 4 135.83 134.67 2.49 o 2 5 4 43.50 41.07 0.54 o 3 5 4 58.11 54.88 0.48 o 4 5 4 38.16 37.10 0.44 o 5 5 4 71.19 68.99 1.16 o -6 6 4 38.94 40.13 1.09 o -5 6 4 0.13 0.12 0.24 o -4 6 4 19.82 19.82 0.54 o -3 6 4 30.36 32.66 0.80 o -2 6 4 41.27 41.61 0.95 o -1 6 4 56.66 55.35 0.63 o 0 6 4 243.11 244.88 5.26 o 1 6 4 56.57 55.73 1.59 o 2 6 4 42.79 41.13 0.40 o 3 6 4 30.42 32.96 0.49 o 4 6 4 19.35 20.21 0.28 o 5 6 4 0.13 0.33 0.18 o 6 6 4 38.85 40.08 1.08 o -7 7 4 25.16 24.12 1.17 o -6 7 4 2.54 2.62 0.20 o -5 7 4 28.38 29.74 0.79 o -4 7 4 21.46 22.23 0.52 o -3 7 4 24.42 24.62 0.76 o -2 7 4 0.01 0.17 0.24 o -1 7 4 55.21 57.66 0.98 o 0 7 4 59.75 55.69 1.62 o 1 7 4 53.65 55.89 1.75 o 2 7 4 0.01 0.04 0.19 o 3 7 4 24.83 24.48 0.64 o 4 7 4 21.43 22.05 0.46 o 5 7 4 28.08 30.19 0.43 o 6 7 4 2.54 2.71 0.16 o 7 7 4 25.05 24.57 0.61 o -7 8 4 0.47 0.36 0.21 o -6 8 4 16.39 15.55 0.54 o -5 8 4 1.87 1.88 0.19 o -4 8 4 23.19 23.60 0.92 o -3 8 4 6.56 6.45 0.41 o -2 8 4 14.88 15.94 0.67 o -1 8 4 19.27 19.59 0.91 o 0 8 4 14.97 15.48 0.60 o 1 8 4 19.19 17.85 0.61 o 2 8 4 14.73 15.37 0.40 o 3 8 4 6.62 6.19 0.24 o 4 8 4 22.83 23.46 0.58 o 5 8 4 1.87 1.95 0.17 o 6 8 4 16.50 16.15 0.47 o 7 8 4 0.47 0.39 0.19 o -5 9 4 11.12 10.58 0.46 o -4 9 4 3.79 3.43 0.25 o -3 9 4 10.48 11.95 0.35 o -2 9 4 13.65 15.25 0.40 o -1 9 4 25.45 25.63 1.01 o 0 9 4 0.88 1.59 0.21 o 1 9 4 25.90 25.36 0.80 o 2 9 4 13.60 14.91 0.37 o 3 9 4 10.54 11.73 0.35 o 4 9 4 3.80 3.50 0.19 o 5 9 4 10.77 10.23 0.19 o -4 10 4 1.97 2.18 0.33 o -3 10 4 0.66 0.76 0.21 o -2 10 4 14.51 14.47 0.59 o -1 10 4 0.70 0.65 0.27 o 0 10 4 8.83 9.98 0.23 o 1 10 4 0.71 1.59 0.33 o 2 10 4 14.44 13.82 0.27 o 3 10 4 0.66 0.42 0.21 o 4 10 4 2.08 1.14 0.34 o 0 1 5 288.19 296.88 2.94 o -1 2 5 743.04 770.09 6.79 o 0 2 5 488.74 503.62 4.71 o 1 2 5 735.87 748.96 9.47 o -2 3 5 296.90 279.16 4.80 o -1 3 5 281.38 280.89 3.05 o 0 3 5 789.87 763.38 8.36 o 1 3 5 281.46 275.06 4.11 o 2 3 5 300.82 268.71 2.59 o -3 4 5 81.85 81.23 1.56 o -2 4 5 133.14 134.32 1.02 o -1 4 5 376.59 377.28 4.68 o 0 4 5 290.53 261.92 4.58 o 1 4 5 374.63 362.85 5.59 o 2 4 5 133.29 129.98 1.62 o 3 4 5 81.27 77.13 1.11 o -4 5 5 24.50 24.57 0.49 o -3 5 5 56.32 57.35 0.89 o -2 5 5 42.47 45.94 0.73 o -1 5 5 25.38 26.78 0.39 o 0 5 5 478.74 463.31 9.47 o 1 5 5 25.41 26.61 0.61 o 2 5 5 41.06 43.44 0.65 o 3 5 5 56.25 54.57 0.99 o 4 5 5 25.39 25.77 0.22 o -5 6 5 55.82 56.25 1.40 o -4 6 5 0.66 0.64 0.21 o -3 6 5 7.80 8.10 0.25 o -2 6 5 21.89 20.98 0.58 o -1 6 5 112.05 113.19 2.15 o 0 6 5 0.18 -0.04 0.22 o 1 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