#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013765.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_2013765_Fobs loop_ _publ_author_name 'Gelalcha, Feyissa Gadissa' 'Schulze, B\"arbel' 'L\"onnecke, Peter' _publ_section_title ; 3,3,6,6-Tetramethyl-1,2,4,5-tetroxane: a twinned crystal structure ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o180 _journal_page_last o182 _journal_volume 60 _journal_year 2004 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.326 _cell_angle_gamma 90.000 _cell_length_a 5.9194 _cell_length_b 5.9245 _cell_length_c 10.5821 _exptl_crystal_F_000 160.00 _reflns_d_resolution_high 0.7506 _[local]_cod_data_source_file fg1722Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c1439am in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.05 _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+1/2' '-x, -y, -z' 'x, -y, 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 0 0 1609.13 1688.65 63.03 o 2 0 0 2157.54 2189.17 13.46 o 3 0 0 405.36 469.53 4.57 o 4 0 0 71.88 72.35 1.44 o 5 0 0 8.06 13.63 0.99 o 6 0 0 25.27 23.92 0.95 o 7 0 0 12.31 18.46 2.65 o 0 1 0 1588.41 1697.82 39.47 o 1 1 0 402.33 431.30 3.14 o 2 1 0 135.13 152.27 2.20 o 3 1 0 298.44 326.27 1.89 o 4 1 0 2.30 3.25 0.33 o 5 1 0 54.50 62.80 1.11 o 6 1 0 4.67 5.10 0.54 o 7 1 0 11.79 13.92 1.70 o 0 2 0 1951.26 2169.22 83.53 o 1 2 0 134.19 154.76 1.19 o 2 2 0 1.69 2.71 0.20 o 3 2 0 41.34 40.67 0.57 o 4 2 0 4.59 6.01 0.30 o 5 2 0 81.10 84.30 3.06 o 6 2 0 50.86 56.69 2.22 o 7 2 0 0.93 1.89 1.15 o 0 3 0 312.96 405.17 17.54 o 1 3 0 244.86 285.66 6.04 o 2 3 0 38.93 41.27 0.46 o 3 3 0 38.23 43.05 0.56 o 4 3 0 49.19 55.11 0.81 o 5 3 0 0.46 1.72 0.57 o 6 3 0 0.02 0.12 1.17 o 7 3 0 1.47 2.24 0.78 o 0 4 0 70.53 80.42 1.97 o 1 4 0 0.14 1.43 0.50 o 2 4 0 1.35 1.89 0.30 o 3 4 0 38.30 43.82 0.88 o 4 4 0 28.51 38.89 1.98 o 5 4 0 13.57 16.70 0.84 o 6 4 0 35.94 39.16 1.31 o 0 5 0 19.93 25.09 1.29 o 1 5 0 53.52 58.91 1.32 o 2 5 0 50.29 62.10 2.12 o 3 5 0 0.01 0.39 0.44 o 4 5 0 11.42 13.83 0.82 o 5 5 0 4.51 6.86 0.74 o 6 5 0 7.90 9.81 0.89 o 0 6 0 8.33 10.62 0.97 o 1 6 0 1.00 2.88 0.89 o 2 6 0 16.42 23.73 0.76 o 3 6 0 0.10 0.12 0.49 o 4 6 0 21.40 24.97 0.84 o 5 6 0 5.26 4.71 1.20 o 0 7 0 31.04 33.41 1.72 o 1 7 0 15.85 18.28 0.93 o 2 7 0 0.01 0.22 0.59 o 3 7 0 2.58 1.75 0.61 o -7 1 1 0.90 1.89 0.58 o -6 1 1 34.76 31.87 1.51 o -5 1 1 81.43 79.60 1.25 o -4 1 1 120.03 142.19 5.19 o -3 1 1 259.35 287.53 8.88 o -2 1 1 78.19 80.13 1.49 o -1 1 1 662.95 604.04 3.40 o 0 1 1 21.75 20.12 0.30 o 1 1 1 408.59 390.79 4.81 o 2 1 1 386.61 372.27 6.29 o 3 1 1 680.34 707.40 16.76 o 4 1 1 51.39 74.56 5.87 o 5 1 1 2.62 7.09 1.30 o 6 1 1 29.85 26.97 1.71 o 7 1 1 4.08 4.37 0.59 o -7 2 1 0.12 0.46 1.10 o -6 2 1 11.55 13.38 3.40 o -5 2 1 70.93 72.18 3.55 o -4 2 1 51.30 58.56 1.19 o -3 2 1 12.12 10.90 0.31 o -2 2 1 20.36 25.43 1.17 o -1 2 1 103.50 107.11 3.83 o 0 2 1 106.85 103.38 2.01 o 1 2 1 262.44 266.33 9.57 o 2 2 1 187.33 189.65 2.81 o 3 2 1 1.16 1.95 0.51 o 4 2 1 0.03 0.88 0.34 o 5 2 1 32.74 36.78 5.80 o 6 2 1 16.79 18.69 3.37 o 7 2 1 1.20 2.52 0.72 o -7 3 1 0.11 0.68 1.97 o -6 3 1 9.73 9.96 0.76 o -5 3 1 0.10 -0.60 0.74 o -4 3 1 136.11 153.50 4.84 o -3 3 1 374.66 408.41 6.96 o -2 3 1 10.95 10.56 0.45 o -1 3 1 479.16 523.79 23.88 o 0 3 1 62.25 65.74 1.05 o 1 3 1 244.41 305.76 12.03 o 2 3 1 2.90 2.80 0.36 o 3 3 1 306.07 334.45 14.32 o 4 3 1 97.23 102.45 5.14 o 5 3 1 3.90 5.60 0.87 o 6 3 1 1.99 2.03 0.61 o 7 3 1 0.09 0.20 1.35 o -6 4 1 25.15 26.98 1.13 o -5 4 1 16.73 19.28 3.75 o -4 4 1 352.82 375.93 4.94 o -3 4 1 174.44 181.93 3.98 o -2 4 1 70.78 77.38 0.91 o -1 4 1 205.45 227.27 4.62 o 0 4 1 0.38 1.80 0.70 o 1 4 1 27.98 52.89 3.95 o 2 4 1 0.13 7.17 2.10 o 3 4 1 57.72 64.12 4.02 o 4 4 1 148.95 176.45 15.76 o 5 4 1 46.15 44.53 3.51 o 6 4 1 5.79 8.30 2.33 o -6 5 1 3.39 4.20 2.34 o -5 5 1 2.91 4.44 2.24 o -4 5 1 16.88 19.69 1.78 o -3 5 1 0.54 0.44 0.37 o -2 5 1 33.76 39.74 1.11 o -1 5 1 58.37 61.65 4.23 o 0 5 1 5.95 6.10 0.60 o 1 5 1 37.25 40.69 6.94 o 2 5 1 122.40 120.60 3.33 o 3 5 1 9.81 10.00 0.46 o 4 5 1 44.04 42.74 1.28 o 5 5 1 24.60 24.58 1.73 o 6 5 1 7.09 8.85 2.10 o -5 6 1 3.97 3.82 1.17 o -4 6 1 35.88 36.68 2.74 o -3 6 1 8.58 7.96 1.97 o -2 6 1 0.07 2.19 0.46 o -1 6 1 18.24 18.13 1.06 o 0 6 1 13.12 12.05 0.81 o 1 6 1 54.92 47.65 1.30 o 2 6 1 93.17 84.68 1.73 o 3 6 1 7.27 7.87 0.59 o 4 6 1 0.02 1.72 0.73 o 5 6 1 2.11 3.35 1.17 o -3 7 1 0.31 -0.62 0.62 o -2 7 1 0.10 -0.53 0.56 o -1 7 1 1.93 1.87 0.89 o 0 7 1 3.91 4.52 0.69 o 1 7 1 0.05 1.05 0.66 o 2 7 1 3.71 2.93 0.60 o 3 7 1 0.02 -0.55 0.63 o -7 0 2 53.02 55.53 2.20 o -6 0 2 7.77 7.17 0.96 o -5 0 2 60.34 60.86 1.36 o -4 0 2 11.29 11.85 0.65 o -3 0 2 14.25 15.55 0.96 o -2 0 2 9.86 10.40 0.43 o 0 0 2 4768.25 4603.12 220.05 o 1 0 2 1726.13 1567.77 16.06 o 2 0 2 303.72 298.46 2.91 o 3 0 2 733.18 727.04 16.82 o 4 0 2 71.45 67.23 1.26 o 5 0 2 3.67 3.10 0.57 o 6 0 2 4.65 4.82 0.59 o 7 0 2 0.02 0.64 1.00 o -7 1 2 19.80 20.22 0.81 o -6 1 2 1.00 1.05 0.45 o -5 1 2 68.78 73.25 4.50 o -4 1 2 56.94 51.82 1.46 o -3 1 2 101.55 105.84 2.09 o -2 1 2 324.95 309.13 4.25 o -1 1 2 165.18 166.55 2.16 o 0 1 2 1103.79 1042.45 7.24 o 1 1 2 276.61 272.71 3.84 o 2 1 2 35.73 36.65 0.83 o 3 1 2 237.77 234.72 9.58 o 4 1 2 53.54 50.79 0.78 o 5 1 2 6.69 6.38 0.76 o 6 1 2 19.26 18.08 0.63 o 7 1 2 0.07 1.55 0.54 o -7 2 2 1.29 1.40 0.80 o -6 2 2 9.30 9.97 0.60 o -5 2 2 7.12 12.18 2.33 o -4 2 2 55.93 51.93 0.85 o -3 2 2 29.83 28.07 0.81 o -2 2 2 611.18 620.72 3.52 o -1 2 2 542.03 526.84 4.60 o 0 2 2 106.98 112.20 1.44 o 1 2 2 0.40 2.01 0.46 o 2 2 2 0.51 0.22 0.21 o 3 2 2 8.12 7.73 0.76 o 4 2 2 7.38 6.60 1.39 o 5 2 2 110.12 105.66 1.44 o 6 2 2 57.28 57.34 2.40 o 7 2 2 2.84 2.27 0.72 o -7 3 2 2.13 2.07 0.79 o -6 3 2 0.25 0.72 0.63 o -5 3 2 11.02 11.56 0.80 o -4 3 2 2.20 4.22 0.33 o -3 3 2 34.03 36.30 0.58 o -2 3 2 33.86 31.90 0.46 o -1 3 2 624.77 603.56 3.02 o 0 3 2 200.88 210.64 5.77 o 1 3 2 1.03 0.07 0.42 o 2 3 2 4.60 4.39 0.75 o 3 3 2 3.12 4.26 0.33 o 4 3 2 85.86 85.77 2.16 o 5 3 2 52.43 47.83 1.58 o 6 3 2 0.76 0.31 1.09 o 7 3 2 4.43 4.52 2.04 o -6 4 2 1.47 2.50 0.72 o -5 4 2 0.67 0.29 0.60 o -4 4 2 0.05 3.67 0.46 o -3 4 2 19.11 19.52 0.78 o -2 4 2 73.72 65.43 1.59 o -1 4 2 20.69 19.19 1.01 o 0 4 2 0.21 1.69 0.84 o 1 4 2 4.81 6.93 1.57 o 2 4 2 0.38 2.15 0.84 o 3 4 2 24.80 25.15 0.76 o 4 4 2 4.74 9.24 0.64 o 5 4 2 21.79 22.28 1.22 o 6 4 2 29.05 31.39 2.39 o -6 5 2 2.75 3.99 1.16 o -5 5 2 1.86 1.69 0.77 o -4 5 2 0.21 0.72 0.43 o -3 5 2 4.66 5.28 0.42 o -2 5 2 61.92 58.38 1.95 o -1 5 2 284.62 276.33 2.95 o 0 5 2 16.78 22.89 3.42 o 1 5 2 32.10 31.73 1.06 o 2 5 2 8.53 9.49 0.49 o 3 5 2 18.26 18.96 0.87 o 4 5 2 28.12 28.29 1.96 o 5 5 2 61.59 63.08 4.33 o -5 6 2 6.54 5.58 1.31 o -4 6 2 11.99 12.11 0.77 o -3 6 2 0.08 0.29 0.51 o -2 6 2 3.99 4.04 0.54 o -1 6 2 0.61 1.71 0.54 o 0 6 2 0.00 0.67 1.64 o 1 6 2 1.54 3.27 0.68 o 2 6 2 0.49 2.11 0.59 o 3 6 2 4.13 3.36 0.54 o 4 6 2 5.55 6.80 1.12 o -3 7 2 0.98 0.59 1.91 o -2 7 2 0.00 0.10 0.67 o -1 7 2 42.15 40.16 3.05 o 0 7 2 19.62 21.08 1.95 o 1 7 2 0.70 0.52 0.65 o 2 7 2 0.05 -0.88 0.88 o 3 7 2 0.32 0.39 1.12 o -7 1 3 24.18 21.71 0.84 o -6 1 3 16.53 14.75 1.18 o -5 1 3 433.70 395.34 4.99 o -4 1 3 162.60 161.97 2.50 o -3 1 3 109.07 93.57 1.14 o -2 1 3 96.74 95.65 1.46 o -1 1 3 226.18 223.79 3.07 o 0 1 3 168.07 161.53 0.93 o 1 1 3 1132.57 1126.93 22.27 o 2 1 3 230.20 219.75 1.73 o 3 1 3 12.35 14.58 0.25 o 4 1 3 5.62 7.89 0.51 o 5 1 3 5.96 5.04 0.38 o 6 1 3 0.70 0.46 0.39 o 7 1 3 4.64 6.11 0.63 o -7 2 3 1.43 1.55 0.57 o -6 2 3 21.51 18.38 1.04 o -5 2 3 82.22 78.85 2.01 o -4 2 3 57.58 59.39 1.05 o -3 2 3 3.30 3.71 0.26 o -2 2 3 144.02 169.29 1.59 o -1 2 3 12.97 14.99 0.45 o 0 2 3 68.10 69.34 0.77 o 1 2 3 85.54 84.14 2.92 o 2 2 3 263.06 248.47 4.25 o 3 2 3 8.77 8.62 0.35 o 4 2 3 23.47 21.73 0.64 o 5 2 3 1.46 3.20 0.44 o 6 2 3 13.94 10.94 1.47 o 7 2 3 1.52 2.60 1.67 o -7 3 3 0.39 1.17 0.76 o -6 3 3 9.40 7.46 0.71 o -5 3 3 18.05 18.55 0.88 o -4 3 3 84.21 83.75 1.64 o -3 3 3 42.74 44.36 0.73 o -2 3 3 0.08 0.41 0.22 o -1 3 3 23.95 25.42 0.56 o 0 3 3 231.89 225.68 4.44 o 1 3 3 88.03 77.09 1.16 o 2 3 3 2.23 3.31 0.24 o 3 3 3 2.05 2.66 0.38 o 4 3 3 46.63 44.58 1.15 o 5 3 3 14.34 14.37 1.93 o 6 3 3 4.20 4.95 2.27 o -6 4 3 1.52 2.31 0.73 o -5 4 3 2.35 1.39 0.60 o -4 4 3 147.54 147.41 2.83 o -3 4 3 180.79 175.33 1.92 o -2 4 3 26.49 29.45 0.50 o -1 4 3 309.55 300.93 2.79 o 0 4 3 73.54 72.60 0.99 o 1 4 3 4.45 4.36 0.66 o 2 4 3 0.67 1.72 0.36 o 3 4 3 1.34 1.71 0.37 o 4 4 3 15.63 16.23 0.79 o 5 4 3 43.50 42.76 2.36 o 6 4 3 0.55 0.93 0.74 o -5 5 3 9.69 9.68 2.11 o -4 5 3 4.35 4.10 0.46 o -3 5 3 56.70 49.33 1.04 o -2 5 3 0.05 3.12 0.61 o -1 5 3 154.27 139.63 2.08 o 0 5 3 39.79 36.59 1.08 o 1 5 3 76.72 70.21 2.44 o 2 5 3 139.13 129.96 3.83 o 3 5 3 3.69 4.57 0.81 o 4 5 3 29.94 31.26 2.16 o 5 5 3 14.01 14.91 3.14 o -4 6 3 15.35 16.67 1.40 o -3 6 3 1.42 1.59 1.69 o -2 6 3 9.56 10.82 0.75 o -1 6 3 0.06 1.44 0.79 o 0 6 3 9.71 8.65 0.71 o 1 6 3 44.61 39.02 1.20 o 2 6 3 140.09 127.12 2.14 o 3 6 3 7.17 6.86 0.74 o 4 6 3 14.42 11.72 1.26 o -3 7 3 1.47 1.10 1.22 o -2 7 3 0.04 -0.27 0.69 o -1 7 3 11.06 9.89 1.90 o 0 7 3 11.80 11.15 1.78 o 1 7 3 0.34 0.43 0.68 o 2 7 3 7.50 6.37 0.80 o 3 7 3 0.02 -0.71 0.87 o -7 0 4 38.13 41.34 1.98 o -6 0 4 22.60 23.57 1.47 o -5 0 4 109.27 103.28 2.55 o -4 0 4 20.71 20.06 1.19 o -3 0 4 21.66 19.11 0.96 o -2 0 4 223.69 219.90 2.76 o -1 0 4 28.80 29.57 0.90 o 0 0 4 5.99 6.37 0.50 o 1 0 4 1246.95 1225.76 12.08 o 2 0 4 142.23 134.85 1.41 o 3 0 4 794.68 746.93 18.24 o 4 0 4 747.64 705.89 14.06 o 5 0 4 3.09 2.57 0.50 o 6 0 4 54.81 54.35 1.39 o 7 0 4 0.88 0.96 1.08 o -7 1 4 6.64 7.20 1.18 o -6 1 4 4.66 5.82 0.51 o -5 1 4 21.09 20.73 0.70 o -4 1 4 127.77 117.98 3.98 o -3 1 4 1.21 1.27 0.35 o -2 1 4 276.41 283.28 3.89 o -1 1 4 39.77 40.89 0.81 o 0 1 4 407.77 412.61 8.28 o 1 1 4 366.66 372.96 5.77 o 2 1 4 6.12 6.66 0.24 o 3 1 4 174.06 169.63 1.27 o 4 1 4 81.33 77.28 0.97 o 5 1 4 0.06 -0.06 0.34 o 6 1 4 19.48 18.62 0.92 o 7 1 4 4.01 4.30 0.60 o -7 2 4 0.42 -0.37 0.55 o -6 2 4 61.66 56.04 1.19 o -5 2 4 10.28 12.79 0.81 o -4 2 4 80.26 77.75 1.83 o -3 2 4 2.25 2.74 0.30 o -2 2 4 877.75 869.50 22.83 o -1 2 4 502.06 508.93 3.85 o 0 2 4 153.43 151.28 1.20 o 1 2 4 12.28 11.55 0.42 o 2 2 4 16.42 17.91 0.82 o 3 2 4 22.60 21.88 0.41 o 4 2 4 124.73 116.26 1.67 o 5 2 4 26.42 24.86 0.74 o 6 2 4 0.49 0.46 0.47 o 7 2 4 0.26 2.05 0.76 o -7 3 4 2.40 1.37 0.74 o -6 3 4 10.97 9.92 1.19 o -5 3 4 4.26 3.99 0.38 o -4 3 4 3.82 2.91 0.33 o -3 3 4 0.73 1.54 0.28 o -2 3 4 7.65 7.30 0.30 o -1 3 4 115.11 114.48 1.20 o 0 3 4 117.55 114.46 1.95 o 1 3 4 1.29 1.20 0.28 o 2 3 4 23.26 22.40 0.45 o 3 3 4 29.37 27.50 0.48 o 4 3 4 59.84 54.79 1.43 o 5 3 4 41.61 37.16 1.18 o 6 3 4 0.42 0.37 0.66 o -6 4 4 0.87 -0.27 0.68 o -5 4 4 0.04 -0.08 0.61 o -4 4 4 8.51 7.35 0.47 o -3 4 4 15.96 17.00 0.51 o -2 4 4 187.34 168.52 2.08 o -1 4 4 35.26 31.69 0.52 o 0 4 4 75.47 69.86 1.57 o 1 4 4 14.68 13.76 0.52 o 2 4 4 10.84 11.28 0.62 o 3 4 4 0.86 1.62 0.31 o 4 4 4 7.32 8.16 0.90 o 5 4 4 2.61 4.00 0.63 o 6 4 4 1.93 3.87 0.78 o -5 5 4 0.35 1.60 0.84 o -4 5 4 0.68 0.74 0.86 o -3 5 4 14.62 13.47 0.61 o -2 5 4 44.28 40.05 1.17 o -1 5 4 74.67 74.18 1.55 o 0 5 4 12.41 12.43 1.12 o 1 5 4 18.47 16.78 0.59 o 2 5 4 13.09 13.02 1.36 o 3 5 4 0.12 0.08 0.49 o 4 5 4 14.84 17.37 1.09 o 5 5 4 37.42 39.04 2.72 o -4 6 4 5.45 6.33 0.96 o -3 6 4 8.54 7.35 0.75 o -2 6 4 0.45 0.14 0.61 o -1 6 4 8.67 8.99 0.73 o 0 6 4 11.05 10.29 0.74 o 1 6 4 0.71 1.70 0.82 o 2 6 4 8.88 7.84 0.86 o 3 6 4 1.06 0.62 0.54 o 4 6 4 0.13 -0.50 1.15 o -3 7 4 29.50 28.55 3.13 o -2 7 4 1.45 0.43 0.72 o -1 7 4 0.03 -0.81 1.93 o 0 7 4 2.68 2.47 0.69 o 1 7 4 0.54 1.09 0.72 o 2 7 4 0.32 0.39 0.87 o -7 1 5 1.86 2.75 1.68 o -6 1 5 12.65 11.80 0.84 o -5 1 5 175.80 169.78 2.37 o -4 1 5 105.07 100.11 2.45 o -3 1 5 69.87 71.93 1.02 o -2 1 5 256.16 271.36 5.15 o -1 1 5 4.92 5.84 0.52 o 0 1 5 266.11 269.84 3.37 o 1 1 5 614.10 623.75 4.39 o 2 1 5 2.84 2.30 0.21 o 3 1 5 52.36 53.42 0.53 o 4 1 5 5.64 5.21 0.36 o 5 1 5 27.46 22.56 1.53 o 6 1 5 17.16 16.79 0.98 o 7 1 5 33.35 35.67 1.05 o -7 2 5 9.87 8.98 0.92 o -6 2 5 24.96 24.60 1.66 o -5 2 5 88.88 83.64 1.20 o -4 2 5 21.62 18.62 0.53 o -3 2 5 14.04 15.10 0.46 o -2 2 5 110.47 111.30 2.31 o -1 2 5 121.15 129.84 1.07 o 0 2 5 15.28 13.30 0.48 o 1 2 5 4.60 6.18 0.41 o 2 2 5 11.70 9.73 0.36 o 3 2 5 18.12 17.29 0.53 o 4 2 5 1.64 1.97 0.38 o 5 2 5 4.88 5.51 0.73 o 6 2 5 0.01 -0.34 1.29 o -6 3 5 0.19 -0.01 0.66 o -5 3 5 0.40 0.24 0.37 o -4 3 5 1.54 1.87 0.33 o -3 3 5 13.26 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