#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215030.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_2215030_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Babitha, K. S.' 'Fuess, Hartmut' _publ_section_title ; 4-Methylphenyl 4-methylbenzoate ; _journal_coeditor_code BT2484 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3867 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.420 _cell_angle_gamma 90.000 _cell_length_a 6.1130 _cell_length_b 7.6390 _cell_length_c 26.5100 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file bt2484Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' E31 P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l 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3.11 0.30 o 0 6 0 5.23 4.48 0.41 o 1 6 0 18.82 21.72 0.67 o 2 6 0 2.73 2.96 0.39 o 3 6 0 12.65 15.54 0.58 o 4 6 0 0.27 0.47 0.30 o 5 6 0 0.22 -0.58 0.58 o 1 7 0 12.66 12.36 0.52 o 2 7 0 0.27 0.39 0.32 o 3 7 0 0.13 0.28 0.28 o 4 7 0 2.88 2.96 0.30 o 0 8 0 13.43 16.03 0.62 o 1 8 0 76.45 75.35 2.26 o 2 8 0 33.01 33.08 0.97 o 3 8 0 1.80 0.51 0.56 o 1 9 0 8.95 9.51 0.36 o -7 0 1 2.22 0.77 0.28 o -5 0 1 50.63 49.47 1.42 o -3 0 1 16.79 28.03 0.88 o -1 0 1 4484.43 4181.19 26.27 o 1 0 1 2594.13 2668.80 19.66 o 3 0 1 4715.41 4995.29 46.93 o 5 0 1 31.93 41.41 1.20 o 7 0 1 13.41 12.75 0.47 o -7 1 1 30.09 26.50 1.27 o -6 1 1 23.42 20.25 1.47 o -5 1 1 11.51 13.43 0.93 o -4 1 1 768.32 813.22 6.85 o -3 1 1 93.86 104.66 1.34 o -2 1 1 210.24 212.99 1.52 o -1 1 1 243.82 239.44 1.26 o 0 1 1 1128.41 1062.31 5.11 o 1 1 1 4.56 6.36 1.30 o 2 1 1 1367.26 1380.54 17.17 o 3 1 1 196.00 233.27 4.96 o 4 1 1 183.82 216.37 2.40 o 5 1 1 0.50 0.20 0.57 o 6 1 1 0.04 0.30 0.52 o 7 1 1 23.03 21.80 1.05 o -7 2 1 8.83 7.25 0.27 o -6 2 1 0.00 0.13 0.29 o -5 2 1 25.94 25.75 0.56 o -4 2 1 82.42 84.73 1.56 o -3 2 1 1077.43 1145.01 16.86 o -2 2 1 45.30 62.67 2.02 o -1 2 1 12450.92 13362.42 57.78 o 0 2 1 11681.57 12042.21 134.45 o 1 2 1 214.61 188.46 2.96 o 2 2 1 459.81 516.17 6.07 o 3 2 1 122.69 119.93 1.99 o 4 2 1 0.37 1.35 0.71 o 5 2 1 0.52 -0.59 0.59 o 6 2 1 6.03 7.09 0.35 o 7 2 1 2.38 2.68 0.21 o -6 3 1 0.04 -0.55 0.55 o -5 3 1 1.61 1.22 0.38 o -4 3 1 6.25 6.62 0.35 o -3 3 1 116.81 133.70 1.76 o -2 3 1 461.49 440.92 8.35 o -1 3 1 71.13 79.26 2.34 o 0 3 1 120.51 129.79 1.28 o 1 3 1 301.52 303.24 4.16 o 2 3 1 228.88 235.91 2.49 o 3 3 1 2.51 3.14 0.21 o 4 3 1 5.94 5.68 0.29 o 5 3 1 17.77 16.66 0.42 o 6 3 1 14.53 13.77 0.36 o -6 4 1 2.68 1.78 0.31 o -5 4 1 2.03 1.95 0.28 o -4 4 1 2.88 1.52 0.27 o -3 4 1 4.17 3.73 0.26 o -2 4 1 14.34 11.93 0.41 o -1 4 1 32.45 37.35 1.09 o 0 4 1 127.86 111.98 4.12 o 1 4 1 21.31 20.33 0.62 o 2 4 1 0.15 -0.17 0.49 o 3 4 1 5.45 6.71 0.74 o 4 4 1 5.46 6.14 0.33 o 5 4 1 8.15 6.90 0.42 o 6 4 1 10.61 8.89 0.40 o -6 5 1 0.00 0.04 0.49 o -5 5 1 0.01 0.56 0.62 o -4 5 1 5.01 3.88 0.39 o -3 5 1 2.21 1.35 0.36 o -2 5 1 0.77 0.21 0.64 o -1 5 1 3.86 5.56 0.32 o 0 5 1 26.00 27.11 0.55 o 1 5 1 18.90 24.83 0.75 o 2 5 1 67.57 70.57 2.08 o 3 5 1 0.03 0.06 0.30 o 4 5 1 1.06 1.91 0.32 o 5 5 1 1.60 1.20 0.32 o 6 5 1 0.45 -0.19 0.47 o -5 6 1 7.19 7.57 0.36 o -4 6 1 0.89 0.24 0.64 o -3 6 1 21.90 23.48 0.64 o -2 6 1 2.36 3.99 0.45 o -1 6 1 14.70 14.31 0.54 o 0 6 1 17.43 17.88 0.42 o 1 6 1 4.30 5.17 0.43 o 2 6 1 0.12 0.00 0.69 o 3 6 1 6.77 4.74 0.39 o 4 6 1 0.47 0.06 0.71 o 5 6 1 0.50 0.28 0.28 o -4 7 1 3.70 3.07 0.30 o -3 7 1 2.78 3.52 0.39 o -2 7 1 6.76 5.94 0.45 o -1 7 1 1.69 3.00 0.32 o 0 7 1 4.85 4.75 0.33 o 1 7 1 0.02 0.60 0.32 o 2 7 1 3.43 2.94 0.39 o 3 7 1 4.38 4.72 0.41 o 4 7 1 0.07 0.34 0.26 o -3 8 1 3.60 3.18 0.30 o -2 8 1 38.64 35.49 1.03 o -1 8 1 66.42 72.89 1.91 o 0 8 1 7.48 10.45 0.45 o 1 8 1 51.47 55.03 1.70 o 2 8 1 34.09 36.06 1.05 o 3 8 1 1.22 1.54 0.26 o -1 9 1 16.77 18.41 0.56 o 0 9 1 0.90 0.91 0.18 o 1 9 1 3.38 3.15 0.28 o -6 0 2 1.40 1.39 0.39 o -4 0 2 128.12 144.44 2.69 o -2 0 2 652.97 633.00 3.93 o 0 0 2 2129.42 1768.57 8.04 o 2 0 2 22.23 22.09 0.67 o 4 0 2 79.27 67.82 1.95 o 6 0 2 111.27 120.61 2.94 o -7 1 2 2.86 4.35 0.26 o -6 1 2 4.75 4.46 0.54 o -5 1 2 19.35 17.13 0.40 o -4 1 2 319.20 335.32 2.95 o -3 1 2 97.43 96.92 2.31 o -2 1 2 710.47 742.88 10.54 o -1 1 2 10334.61 11059.05 99.25 o 0 1 2 2115.02 1987.16 14.94 o 1 1 2 104.68 112.52 0.87 o 2 1 2 6.82 7.26 0.21 o 3 1 2 85.14 96.28 1.31 o 4 1 2 5.67 7.10 0.27 o 5 1 2 11.30 11.18 0.36 o 6 1 2 12.03 9.55 0.37 o 7 1 2 15.17 11.95 0.30 o -7 2 2 2.95 2.53 0.30 o -6 2 2 0.23 0.06 0.48 o -5 2 2 0.21 0.15 0.30 o -4 2 2 4.21 2.94 0.27 o -3 2 2 32.68 37.89 0.78 o -2 2 2 1030.58 1087.07 4.38 o -1 2 2 10169.87 10841.66 120.75 o 0 2 2 7811.33 7786.46 29.51 o 1 2 2 245.79 192.54 2.04 o 2 2 2 2655.93 2703.12 68.35 o 3 2 2 352.54 451.16 3.93 o 4 2 2 42.97 45.13 1.08 o 5 2 2 10.89 8.42 0.33 o 6 2 2 13.99 13.35 0.40 o 7 2 2 3.94 3.57 0.35 o -6 3 2 2.80 2.46 0.24 o -5 3 2 55.17 51.52 2.06 o -4 3 2 48.28 51.90 1.15 o -3 3 2 160.37 192.00 2.11 o -2 3 2 134.04 113.79 1.77 o -1 3 2 11.23 9.94 0.20 o 0 3 2 446.44 458.61 3.46 o 1 3 2 61.58 68.94 0.99 o 2 3 2 109.17 157.15 3.12 o 3 3 2 186.50 189.99 3.43 o 4 3 2 0.20 0.45 0.35 o 5 3 2 2.21 2.54 0.29 o 6 3 2 2.67 2.37 0.27 o -6 4 2 0.02 -0.19 0.43 o -5 4 2 1.70 0.86 0.59 o -4 4 2 131.24 146.63 8.20 o -3 4 2 13.25 11.98 1.32 o -2 4 2 203.88 229.25 3.23 o -1 4 2 705.80 665.60 5.32 o 0 4 2 13.77 15.63 1.38 o 1 4 2 153.22 162.65 2.47 o 2 4 2 13.35 7.15 0.34 o 3 4 2 13.48 8.31 0.30 o 4 4 2 1.01 1.73 0.32 o 5 4 2 0.08 0.63 0.36 o 6 4 2 0.07 -0.07 0.42 o -6 5 2 0.66 0.73 0.26 o -5 5 2 0.64 -0.06 0.67 o -4 5 2 3.61 2.90 0.39 o -3 5 2 3.04 4.01 0.36 o -2 5 2 6.89 4.40 0.36 o -1 5 2 3.08 5.58 0.34 o 0 5 2 3.94 5.22 0.34 o 1 5 2 27.84 24.81 0.82 o 2 5 2 19.24 16.78 0.54 o 3 5 2 0.38 0.62 0.30 o 4 5 2 6.15 6.46 0.45 o 5 5 2 52.10 42.02 1.31 o 6 5 2 8.16 6.33 0.34 o -5 6 2 1.79 2.38 0.30 o -4 6 2 0.19 0.58 0.30 o -3 6 2 44.48 43.58 1.25 o -2 6 2 311.61 333.50 4.91 o -1 6 2 60.41 55.81 1.67 o 0 6 2 91.36 99.54 2.15 o 1 6 2 43.13 55.86 1.70 o 2 6 2 6.42 8.18 0.45 o 3 6 2 0.02 0.71 0.26 o 4 6 2 0.11 -0.17 0.75 o 5 6 2 0.38 0.92 0.24 o -4 7 2 0.04 -0.56 0.56 o -3 7 2 13.12 11.16 0.52 o -2 7 2 58.67 61.18 1.89 o -1 7 2 23.19 29.70 0.84 o 0 7 2 0.16 -0.18 0.67 o 1 7 2 0.13 0.47 0.67 o 2 7 2 5.72 6.59 0.45 o 3 7 2 0.54 0.45 0.56 o 4 7 2 5.19 5.45 0.34 o -3 8 2 1.96 1.29 0.26 o -2 8 2 4.08 4.31 0.39 o -1 8 2 1.99 2.17 0.39 o 0 8 2 10.38 11.53 0.36 o 1 8 2 8.96 7.98 0.49 o 2 8 2 7.80 7.96 0.43 o 3 8 2 2.93 2.32 0.28 o -1 9 2 10.33 10.17 0.41 o 0 9 2 2.17 2.44 0.21 o 1 9 2 1.36 1.52 0.28 o -7 0 3 2.23 1.65 0.28 o -5 0 3 55.94 59.35 1.78 o -3 0 3 0.64 0.15 0.49 o -1 0 3 158.02 160.48 1.36 o 1 0 3 248.66 240.91 1.80 o 3 0 3 269.41 348.98 3.56 o 5 0 3 34.08 38.68 1.18 o 7 0 3 2.21 0.11 0.67 o -7 1 3 12.01 8.93 0.29 o -6 1 3 0.98 2.26 0.99 o -5 1 3 38.11 40.03 2.82 o -4 1 3 288.90 302.89 4.72 o -3 1 3 1571.60 1693.70 39.29 o -2 1 3 1926.02 2068.86 43.02 o -1 1 3 14757.49 15371.03 167.26 o 0 1 3 49.47 49.16 0.49 o 1 1 3 11.15 11.57 0.25 o 2 1 3 319.52 336.12 2.03 o 3 1 3 77.49 67.26 1.59 o 4 1 3 1.60 2.02 0.93 o 5 1 3 0.08 0.66 0.30 o 6 1 3 18.76 18.59 1.43 o 7 1 3 0.36 0.48 0.21 o -7 2 3 1.79 1.39 0.21 o -6 2 3 1.03 1.47 0.23 o -5 2 3 2.48 1.72 0.60 o -4 2 3 1.61 1.14 0.21 o -3 2 3 2.24 3.26 0.44 o -2 2 3 44.36 47.88 1.59 o -1 2 3 434.88 391.06 6.41 o 0 2 3 223.91 196.49 0.92 o 1 2 3 906.18 816.65 3.28 o 2 2 3 997.08 1038.99 9.59 o 3 2 3 39.07 65.57 1.17 o 4 2 3 3.53 3.73 0.26 o 5 2 3 29.69 24.26 0.54 o 6 2 3 86.06 79.78 3.03 o -6 3 3 3.98 4.52 0.27 o -5 3 3 14.71 15.36 0.42 o -4 3 3 10.09 11.16 0.71 o -3 3 3 38.03 44.82 0.91 o -2 3 3 864.54 915.39 11.43 o -1 3 3 287.39 276.92 4.06 o 0 3 3 197.30 186.21 1.12 o 1 3 3 60.84 55.82 2.47 o 2 3 3 180.51 163.07 2.72 o 3 3 3 28.33 36.30 0.78 o 4 3 3 23.70 27.21 0.60 o 5 3 3 49.12 38.68 2.73 o 6 3 3 33.35 29.02 0.68 o -6 4 3 10.51 10.65 0.34 o -5 4 3 1.45 1.25 0.27 o -4 4 3 1.56 3.00 0.29 o -3 4 3 32.39 45.97 1.01 o -2 4 3 1679.14 1700.81 10.12 o -1 4 3 3317.36 3545.78 16.08 o 0 4 3 38.99 33.46 1.17 o 1 4 3 266.11 232.11 3.02 o 2 4 3 211.93 240.89 3.34 o 3 4 3 0.03 -0.17 0.48 o 4 4 3 4.87 5.31 0.29 o 5 4 3 24.38 23.32 0.49 o 6 4 3 5.93 5.61 0.27 o -6 5 3 5.31 5.47 0.34 o -5 5 3 0.27 0.51 0.62 o -4 5 3 0.06 -0.86 0.86 o -3 5 3 38.39 40.36 1.25 o -2 5 3 6.45 6.46 0.43 o -1 5 3 3.19 3.99 0.34 o 0 5 3 10.32 12.38 0.29 o 1 5 3 1.94 1.97 0.28 o 2 5 3 20.73 28.05 0.86 o 3 5 3 17.30 16.78 0.56 o 4 5 3 0.01 0.51 0.64 o 5 5 3 11.09 9.66 0.47 o -5 6 3 9.37 8.43 0.43 o -4 6 3 0.61 0.88 0.30 o -3 6 3 1.17 0.51 0.77 o -2 6 3 81.71 92.47 2.68 o -1 6 3 2.54 3.03 0.36 o 0 6 3 112.87 116.41 3.99 o 1 6 3 112.57 122.91 2.88 o 2 6 3 21.21 28.82 0.90 o 3 6 3 1.63 0.39 0.79 o 4 6 3 49.03 45.13 1.40 o 5 6 3 1.24 1.29 0.28 o -4 7 3 0.11 -0.04 0.26 o -3 7 3 1.90 1.39 0.39 o -2 7 3 0.16 0.62 0.36 o -1 7 3 0.49 0.77 0.32 o 0 7 3 11.48 15.46 0.77 o 1 7 3 0.41 0.26 0.73 o 2 7 3 1.18 0.71 0.32 o 3 7 3 5.49 4.89 0.39 o 4 7 3 1.11 0.36 0.62 o -3 8 3 0.18 -0.24 0.54 o -2 8 3 19.33 18.18 0.58 o -1 8 3 0.76 -0.54 0.71 o 0 8 3 0.98 0.96 1.00 o 1 8 3 4.74 4.29 0.36 o 2 8 3 7.87 7.45 0.43 o 3 8 3 0.07 0.43 0.43 o -1 9 3 42.25 42.06 1.16 o 0 9 3 12.85 11.95 0.31 o -6 0 4 3.70 2.49 0.39 o -4 0 4 71.31 84.30 2.06 o -2 0 4 48.21 40.73 0.95 o 0 0 4 232.26 207.19 3.27 o 2 0 4 118.80 111.39 1.59 o 4 0 4 44.91 43.48 1.37 o 6 0 4 95.23 94.57 2.66 o -7 1 4 0.03 0.88 0.25 o -6 1 4 0.82 0.85 0.65 o -5 1 4 7.57 7.68 0.36 o -4 1 4 280.55 265.69 7.01 o -3 1 4 34.83 46.94 0.94 o -2 1 4 1705.90 1721.04 43.20 o -1 1 4 6604.55 6444.40 165.30 o 0 1 4 2349.10 2143.26 12.68 o 1 1 4 1261.73 1179.77 32.43 o 2 1 4 9.86 11.30 0.23 o 3 1 4 224.73 215.54 2.03 o 4 1 4 23.16 24.69 0.62 o 5 1 4 0.78 -0.57 0.64 o 6 1 4 7.31 6.04 0.32 o 7 1 4 4.46 3.33 0.21 o -7 2 4 2.44 2.35 0.21 o -6 2 4 5.55 5.51 0.30 o -5 2 4 13.23 12.37 0.37 o -4 2 4 132.05 136.11 2.79 o -3 2 4 8.63 8.19 0.79 o -2 2 4 78.12 62.72 1.55 o -1 2 4 1413.12 1384.87 7.91 o 0 2 4 161.31 144.72 2.01 o 1 2 4 51.84 51.31 0.90 o 2 2 4 762.56 729.18 10.51 o 3 2 4 36.17 39.78 0.83 o 4 2 4 0.00 0.45 0.46 o 5 2 4 2.57 2.50 0.29 o 6 2 4 47.63 45.91 1.64 o -6 3 4 10.59 10.82 0.36 o -5 3 4 121.20 121.83 3.04 o -4 3 4 104.25 105.70 3.91 o -3 3 4 99.45 91.70 1.54 o -2 3 4 129.95 118.17 1.46 o -1 3 4 498.74 420.42 2.54 o 0 3 4 9.95 9.77 0.15 o 1 3 4 230.15 200.66 5.99 o 2 3 4 94.49 107.80 1.41 o 3 3 4 55.59 61.93 1.39 o 4 3 4 0.00 -0.55 0.55 o 5 3 4 0.85 1.03 0.26 o 6 3 4 3.05 4.24 0.26 o -6 4 4 2.73 2.24 0.31 o -5 4 4 7.90 7.63 0.34 o -4 4 4 3.92 4.93 0.32 o -3 4 4 135.51 137.69 2.01 o -2 4 4 0.93 0.00 0.67 o -1 4 4 187.60 162.95 2.54 o 0 4 4 424.57 436.31 13.24 o 1 4 4 1222.37 1299.80 8.12 o 2 4 4 400.27 492.61 4.94 o 3 4 4 61.88 55.44 1.17 o 4 4 4 4.55 1.26 0.25 o 5 4 4 60.32 57.03 1.47 o 6 4 4 24.46 18.54 1.21 o -6 5 4 12.49 12.13 0.43 o -5 5 4 11.10 10.43 0.45 o -4 5 4 12.80 12.88 0.52 o -3 5 4 158.89 143.67 3.16 o -2 5 4 11.61 9.70 0.43 o -1 5 4 0.20 -0.24 0.62 o 0 5 4 3.51 4.97 0.23 o 1 5 4 52.79 52.87 1.52 o 2 5 4 24.48 27.24 0.84 o 3 5 4 4.97 5.21 0.39 o 4 5 4 1.43 1.50 0.32 o 5 5 4 18.15 15.07 0.58 o -5 6 4 9.03 7.79 0.39 o -4 6 4 0.98 -0.71 0.71 o -3 6 4 0.71 2.08 0.39 o -2 6 4 472.11 476.10 5.92 o -1 6 4 43.23 44.65 1.42 o 0 6 4 15.42 17.59 0.49 o 1 6 4 89.37 101.22 2.66 o 2 6 4 6.23 5.86 0.39 o 3 6 4 1.83 0.67 0.32 o 4 6 4 37.62 32.24 0.92 o 5 6 4 3.33 3.11 0.30 o -4 7 4 3.71 2.45 0.30 o -3 7 4 197.83 182.27 3.42 o -2 7 4 196.70 202.38 3.74 o -1 7 4 13.01 14.40 0.58 o 0 7 4 7.48 6.98 0.43 o 1 7 4 11.98 15.04 0.54 o 2 7 4 1.41 1.65 0.39 o 3 7 4 0.00 0.11 0.60 o 4 7 4 2.35 1.63 0.32 o -3 8 4 9.17 9.70 0.41 o -2 8 4 15.45 14.61 0.52 o -1 8 4 6.96 8.30 0.47 o 0 8 4 0.18 -0.25 0.42 o 1 8 4 3.39 2.68 0.36 o 2 8 4 0.68 -0.36 0.64 o 3 8 4 0.01 -0.41 0.41 o 0 9 4 1.78 1.91 0.18 o -7 0 5 4.45 2.57 0.32 o -5 0 5 0.91 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