#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230621.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_2230621_Fobs loop_ _publ_author_name 'Ma, Zhen' 'Yang, Huang' _publ_section_title ; Diethyl 4,4'-(ethane-1,2-diyldioxy)dibenzoate ; _journal_coeditor_code EZ2245 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1623 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.250 _cell_angle_gamma 90.000 _cell_length_a 4.8504 _cell_length_b 15.8470 _cell_length_c 12.0159 _exptl_crystal_F_000 379.96 _reflns_d_resolution_high 0.7763 _[local]_cod_data_source_file ez2245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.31 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-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 0 0 80.10 70.33 1.19 o 2 0 0 127.60 132.27 2.46 o 3 0 0 230.85 227.68 8.77 o 4 0 0 20.91 22.92 2.24 o 5 0 0 176.14 198.09 8.02 o 6 0 0 2.16 -1.31 1.31 o 1 1 0 299.55 301.23 3.26 o 2 1 0 305.51 334.75 4.41 o 3 1 0 94.30 94.69 1.92 o 4 1 0 30.27 35.02 1.48 o 5 1 0 19.82 22.38 1.87 o 6 1 0 0.00 -0.02 0.99 o 0 2 0 624.80 512.73 18.42 o 1 2 0 136.10 141.56 1.62 o 2 2 0 3.00 1.81 0.30 o 3 2 0 468.96 535.40 7.92 o 4 2 0 2.31 1.50 0.67 o 5 2 0 202.92 205.67 5.81 o 6 2 0 19.81 18.46 2.69 o 1 3 0 4193.45 4175.98 38.11 o 2 3 0 6.88 6.79 0.35 o 3 3 0 0.19 0.01 0.40 o 4 3 0 113.60 121.00 3.75 o 5 3 0 16.81 18.02 1.67 o 0 4 0 1595.72 1600.97 22.15 o 1 4 0 0.67 0.82 0.18 o 2 4 0 95.96 112.07 1.76 o 3 4 0 213.88 229.87 4.55 o 4 4 0 180.03 186.65 5.14 o 5 4 0 0.65 -0.86 0.95 o 1 5 0 126.64 128.28 1.47 o 2 5 0 29.36 38.27 1.41 o 3 5 0 65.36 70.03 1.25 o 4 5 0 2413.29 2604.28 52.23 o 5 5 0 0.00 -0.99 1.08 o 0 6 0 111.05 101.42 2.02 o 1 6 0 674.46 639.41 6.41 o 2 6 0 33.14 42.53 1.10 o 3 6 0 12.75 13.17 0.59 o 4 6 0 159.79 167.10 4.84 o 5 6 0 1.69 2.71 1.14 o 1 7 0 1150.03 1189.28 31.30 o 2 7 0 75.50 65.92 1.79 o 3 7 0 153.21 159.92 5.02 o 4 7 0 1.03 0.21 0.63 o 5 7 0 11.93 11.82 1.16 o 0 8 0 72.75 87.69 1.97 o 1 8 0 505.38 500.01 5.52 o 2 8 0 69.79 66.80 2.11 o 3 8 0 505.42 507.65 16.94 o 4 8 0 69.31 72.60 2.79 o 5 8 0 12.17 14.78 1.61 o 1 9 0 68.84 67.89 1.20 o 2 9 0 480.23 509.41 6.82 o 3 9 0 2.00 1.43 0.47 o 4 9 0 31.62 34.85 1.76 o 5 9 0 17.91 17.52 1.87 o 0 10 0 3652.52 3517.52 99.77 o 1 10 0 30.15 33.88 0.81 o 2 10 0 30.24 30.65 0.93 o 3 10 0 51.02 49.60 1.56 o 4 10 0 11.76 11.54 1.11 o 5 10 0 42.75 45.82 2.64 o 1 11 0 93.86 87.45 1.52 o 2 11 0 5.75 5.79 0.56 o 3 11 0 53.93 47.23 1.56 o 4 11 0 21.52 22.35 1.12 o 5 11 0 16.14 15.69 1.94 o 0 12 0 9.70 11.49 1.14 o 1 12 0 223.16 212.87 3.00 o 2 12 0 74.68 73.72 1.68 o 3 12 0 92.23 95.46 2.68 o 4 12 0 7.80 11.84 1.63 o 1 13 0 66.44 61.64 1.33 o 2 13 0 17.09 15.66 0.98 o 3 13 0 103.29 108.35 2.62 o 4 13 0 3.18 7.58 0.91 o 0 14 0 227.63 213.56 4.42 o 1 14 0 29.81 29.27 1.19 o 2 14 0 221.16 198.49 3.65 o 3 14 0 0.58 1.47 0.70 o 4 14 0 2.76 3.32 0.81 o 1 15 0 0.43 0.45 0.45 o 2 15 0 8.91 10.18 0.88 o 3 15 0 0.01 0.22 0.70 o 4 15 0 65.04 80.97 2.44 o 0 16 0 41.80 40.60 2.36 o 1 16 0 260.76 249.49 3.65 o 2 16 0 18.19 17.06 1.51 o 3 16 0 10.56 10.57 1.18 o 1 17 0 58.71 52.81 1.49 o 2 17 0 8.42 7.77 0.94 o 3 17 0 1.74 2.26 1.31 o 0 18 0 12.66 14.95 1.92 o 1 18 0 1.36 2.15 0.61 o 2 18 0 0.02 0.01 0.70 o 1 19 0 0.06 0.09 0.55 o 2 19 0 272.55 272.63 15.31 o 0 20 0 89.53 85.49 3.97 o 1 20 0 0.17 -0.27 0.68 o -6 1 1 62.79 59.97 3.12 o -5 1 1 199.55 208.34 6.02 o -4 1 1 10.97 14.25 0.86 o -3 1 1 6.71 8.48 0.58 o -2 1 1 560.68 567.06 6.10 o -1 1 1 942.51 1015.05 9.68 o 0 1 1 157.23 -0.20 0.20 o 1 1 1 82.47 103.62 2.26 o 2 1 1 81.56 98.44 1.65 o 3 1 1 9.52 10.51 0.76 o 4 1 1 2.99 2.66 0.90 o 5 1 1 299.43 287.68 7.29 o -6 2 1 52.78 50.64 2.87 o -5 2 1 736.21 764.07 16.96 o -4 2 1 4.72 3.56 0.73 o -3 2 1 64.35 65.35 1.78 o -2 2 1 172.78 173.43 1.96 o -1 2 1 356.55 344.79 3.17 o 0 2 1 10.67 6.39 0.18 o 1 2 1 347.81 332.95 4.27 o 2 2 1 14.52 16.30 0.50 o 3 2 1 857.64 945.12 13.58 o 4 2 1 182.99 181.28 4.85 o 5 2 1 11.46 9.07 1.26 o -6 3 1 27.76 27.10 2.18 o -5 3 1 4.31 3.57 1.28 o -4 3 1 199.42 222.05 4.58 o -3 3 1 40.12 47.87 1.09 o -2 3 1 8.85 6.87 0.35 o -1 3 1 15167.13 14279.94 118.91 o 0 3 1 495.48 492.53 4.78 o 1 3 1 1531.08 1482.28 14.52 o 2 3 1 39.01 43.84 1.00 o 3 3 1 52.59 66.77 1.33 o 4 3 1 154.46 166.78 4.57 o 5 3 1 35.22 34.67 2.05 o -6 4 1 36.39 35.00 3.34 o -5 4 1 1.25 1.00 1.08 o -4 4 1 24.47 23.88 1.97 o -3 4 1 54.17 73.02 1.73 o -2 4 1 579.70 595.48 6.46 o -1 4 1 298.13 279.81 3.40 o 0 4 1 704.76 675.40 5.95 o 1 4 1 1114.46 1086.00 11.38 o 2 4 1 4.61 2.84 0.22 o 3 4 1 135.12 158.93 2.78 o 4 4 1 366.52 384.59 8.93 o 5 4 1 0.25 1.30 0.92 o -5 5 1 28.53 32.65 2.35 o -4 5 1 138.99 137.40 5.15 o -3 5 1 0.83 0.72 0.33 o -2 5 1 160.99 172.26 2.34 o -1 5 1 5.91 6.66 0.29 o 0 5 1 763.08 783.20 8.57 o 1 5 1 199.25 189.95 2.38 o 2 5 1 78.61 97.43 1.54 o 3 5 1 12.58 8.61 0.79 o 4 5 1 251.42 270.29 6.72 o 5 5 1 3.27 3.19 1.38 o -5 6 1 0.95 1.59 0.87 o -4 6 1 34.63 39.52 1.51 o -3 6 1 14.53 13.30 0.58 o -2 6 1 398.23 409.35 5.47 o -1 6 1 86.08 88.73 1.25 o 0 6 1 260.22 252.78 2.71 o 1 6 1 1032.27 1034.18 15.32 o 2 6 1 261.04 266.00 4.61 o 3 6 1 549.00 549.11 11.97 o 4 6 1 17.43 16.80 1.45 o 5 6 1 20.01 24.80 5.89 o -5 7 1 9.91 11.07 1.21 o -4 7 1 106.11 107.72 2.27 o -3 7 1 0.25 0.60 0.39 o -2 7 1 206.69 213.07 2.88 o -1 7 1 4089.23 4009.11 60.70 o 0 7 1 499.43 467.26 5.13 o 1 7 1 340.63 348.27 4.51 o 2 7 1 1.05 -0.14 0.40 o 3 7 1 52.11 47.96 1.65 o 4 7 1 21.81 24.89 1.36 o 5 7 1 7.76 8.17 1.55 o -5 8 1 48.27 48.76 2.22 o -4 8 1 9.31 7.58 1.02 o -3 8 1 151.53 153.90 4.67 o -2 8 1 38.87 45.61 1.04 o -1 8 1 85.03 87.16 1.32 o 0 8 1 98.88 95.23 1.38 o 1 8 1 194.78 204.67 3.22 o 2 8 1 9.54 8.52 0.79 o 3 8 1 1324.22 1413.26 32.15 o 4 8 1 14.90 13.80 1.41 o 5 8 1 5.60 6.98 1.73 o -5 9 1 65.36 65.53 4.58 o -4 9 1 0.29 -0.22 0.63 o -3 9 1 166.22 164.08 4.95 o -2 9 1 41.18 42.78 0.84 o -1 9 1 0.22 0.27 0.26 o 0 9 1 77.00 74.57 1.20 o 1 9 1 5.78 7.49 0.35 o 2 9 1 341.88 359.91 6.94 o 3 9 1 13.82 14.32 0.90 o 4 9 1 2.24 1.18 0.85 o 5 9 1 41.84 40.73 2.35 o -5 10 1 3.81 4.53 1.19 o -4 10 1 87.51 90.86 4.24 o -3 10 1 38.32 40.85 1.42 o -2 10 1 3.03 4.19 0.35 o -1 10 1 9.88 8.28 0.45 o 0 10 1 242.58 242.68 3.00 o 1 10 1 14.91 17.86 0.50 o 2 10 1 382.06 407.51 10.82 o 3 10 1 56.54 60.96 1.69 o 4 10 1 1.49 1.80 0.88 o 5 10 1 84.32 85.32 9.83 o -5 11 1 47.70 55.35 3.67 o -4 11 1 23.08 26.97 1.88 o -3 11 1 111.18 97.20 2.34 o -2 11 1 19.78 15.61 0.58 o -1 11 1 207.48 215.02 2.79 o 0 11 1 22.41 25.84 0.76 o 1 11 1 13.60 18.12 0.62 o 2 11 1 497.65 501.77 16.04 o 3 11 1 2.96 3.37 0.72 o 4 11 1 5.39 5.82 1.04 o -4 12 1 0.49 1.20 0.69 o -3 12 1 197.28 198.04 3.87 o -2 12 1 0.26 -0.07 0.33 o -1 12 1 95.33 90.91 1.54 o 0 12 1 0.02 0.01 0.32 o 1 12 1 2.97 3.24 0.38 o 2 12 1 20.45 24.90 1.18 o 3 12 1 14.52 17.66 1.05 o 4 12 1 22.49 21.81 1.56 o -4 13 1 0.18 0.78 0.71 o -3 13 1 71.46 71.04 2.09 o -2 13 1 2.41 2.53 0.42 o -1 13 1 131.93 130.27 2.19 o 0 13 1 107.06 97.07 1.74 o 1 13 1 0.95 0.81 0.40 o 2 13 1 10.01 10.19 0.87 o 3 13 1 1.22 2.63 0.69 o 4 13 1 9.16 10.90 1.29 o -4 14 1 1.17 2.09 0.82 o -3 14 1 40.85 44.03 2.34 o -2 14 1 125.21 108.09 4.01 o -1 14 1 47.12 49.29 1.24 o 0 14 1 17.03 18.21 0.80 o 1 14 1 117.99 113.44 3.15 o 2 14 1 49.65 42.82 1.70 o 3 14 1 47.03 54.06 1.84 o 4 14 1 40.04 47.59 2.31 o -4 15 1 160.06 183.76 4.46 o -3 15 1 6.90 7.70 1.02 o -2 15 1 104.93 103.43 2.47 o -1 15 1 8.57 8.36 0.65 o 0 15 1 19.26 17.28 0.86 o 1 15 1 5.11 5.75 0.57 o 2 15 1 0.64 -0.32 0.62 o 3 15 1 21.11 24.01 1.36 o -3 16 1 6.43 6.65 1.07 o -2 16 1 54.36 48.59 2.46 o -1 16 1 89.81 87.83 1.80 o 0 16 1 0.56 0.70 0.47 o 1 16 1 240.53 245.69 3.90 o 2 16 1 0.03 -0.59 0.70 o 3 16 1 0.00 -0.74 0.74 o -3 17 1 1.62 1.72 0.93 o -2 17 1 41.58 44.46 2.94 o -1 17 1 22.33 21.25 0.95 o 0 17 1 4.60 5.20 0.62 o 1 17 1 493.99 498.56 6.98 o 2 17 1 0.07 0.08 0.77 o 3 17 1 0.11 -0.12 0.80 o -2 18 1 0.18 0.73 0.70 o -1 18 1 16.32 15.20 0.92 o 0 18 1 11.79 10.79 0.77 o 1 18 1 273.65 270.48 7.66 o 2 18 1 8.04 7.53 1.13 o -2 19 1 114.68 109.31 3.02 o -1 19 1 5.36 5.08 0.74 o 0 19 1 0.93 0.35 0.59 o 1 19 1 42.94 40.00 1.69 o 2 19 1 98.36 95.90 3.13 o -1 20 1 5.21 5.31 0.77 o 0 20 1 14.47 16.51 1.38 o -6 0 2 35.66 36.31 3.97 o -5 0 2 294.30 339.18 12.31 o -4 0 2 12.70 13.44 1.21 o -3 0 2 20.49 22.48 0.66 o -2 0 2 204.19 206.06 2.97 o -1 0 2 1282.93 1236.30 15.28 o 0 0 2 19407.72 17703.75 496.70 o 2 0 2 386.37 457.22 9.27 o 3 0 2 41.19 39.81 1.45 o 4 0 2 34.12 34.93 2.48 o 5 0 2 0.35 -1.05 1.05 o -6 1 2 224.72 237.87 7.12 o -5 1 2 44.51 48.39 2.81 o -4 1 2 9.18 9.79 0.94 o -3 1 2 236.23 251.62 3.57 o -2 1 2 247.06 239.23 2.43 o -1 1 2 64.37 53.85 0.84 o 0 1 2 1855.10 1768.52 15.54 o 1 1 2 173.40 156.85 3.30 o 2 1 2 3196.56 3668.81 72.13 o 3 1 2 68.02 77.18 1.55 o 4 1 2 2.89 4.56 1.78 o 5 1 2 13.51 13.31 1.30 o -6 2 2 26.42 29.54 3.82 o -5 2 2 664.22 732.39 21.18 o -4 2 2 73.56 74.10 2.26 o -3 2 2 29.99 35.41 0.93 o -2 2 2 6.26 5.56 0.33 o -1 2 2 1880.55 1843.39 15.32 o 0 2 2 459.93 495.26 4.17 o 1 2 2 30.52 29.99 0.94 o 2 2 2 25.93 27.20 1.20 o 3 2 2 321.13 377.07 6.34 o 4 2 2 33.88 34.39 1.74 o 5 2 2 41.90 39.22 2.43 o -6 3 2 10.00 13.00 4.18 o -5 3 2 6.72 10.36 1.58 o -4 3 2 13.82 17.06 1.45 o -3 3 2 18.24 16.84 0.71 o -2 3 2 18.52 17.70 0.61 o -1 3 2 17487.57 16646.62 278.19 o 0 3 2 1857.36 1724.32 14.94 o 1 3 2 188.04 174.50 2.63 o 2 3 2 965.84 969.78 13.51 o 3 3 2 252.29 289.08 4.52 o 4 3 2 89.32 100.75 3.15 o 5 3 2 25.32 22.69 3.85 o -6 4 2 28.98 29.91 2.42 o -5 4 2 7.33 7.28 1.59 o -4 4 2 7.21 7.93 1.35 o -3 4 2 75.39 76.65 1.52 o -2 4 2 4160.18 4362.84 41.84 o -1 4 2 340.03 329.87 4.40 o 0 4 2 128.36 125.46 1.60 o 1 4 2 356.72 415.42 4.88 o 2 4 2 259.28 259.45 5.69 o 3 4 2 0.72 0.63 0.35 o 4 4 2 153.70 155.33 4.27 o 5 4 2 0.90 0.68 0.85 o -5 5 2 3.08 1.97 0.95 o -4 5 2 896.95 917.87 13.37 o -3 5 2 123.05 115.06 2.13 o -2 5 2 99.82 97.70 1.55 o -1 5 2 94.27 101.69 1.53 o 0 5 2 118.71 122.86 1.35 o 1 5 2 20.42 18.39 0.52 o 2 5 2 33.69 32.90 1.04 o 3 5 2 320.14 327.54 5.09 o 4 5 2 300.87 305.53 7.31 o 5 5 2 3.21 2.72 0.93 o -5 6 2 32.00 34.64 1.62 o -4 6 2 42.82 41.67 1.26 o -3 6 2 23.22 27.32 0.91 o -2 6 2 3145.20 3201.50 39.48 o -1 6 2 27.48 31.97 0.75 o 0 6 2 2.19 4.29 1.11 o 1 6 2 755.72 789.40 10.51 o 2 6 2 128.61 125.11 3.43 o 3 6 2 166.70 180.05 5.06 o 4 6 2 199.01 213.08 5.52 o 5 6 2 30.28 31.58 3.53 o -5 7 2 16.57 15.55 1.43 o -4 7 2 5.86 7.08 0.75 o -3 7 2 1.73 1.50 0.43 o -2 7 2 7.74 8.83 0.47 o -1 7 2 708.00 723.84 9.78 o 0 7 2 145.52 151.32 2.10 o 1 7 2 598.69 624.81 7.92 o 2 7 2 1.01 0.33 0.31 o 3 7 2 382.41 410.38 11.79 o 4 7 2 5.81 5.80 0.80 o 5 7 2 0.52 1.28 0.67 o -5 8 2 240.80 254.59 5.84 o -4 8 2 151.35 141.36 2.96 o -3 8 2 0.01 -0.40 0.40 o -2 8 2 236.00 245.58 3.03 o -1 8 2 6.28 8.01 0.42 o 0 8 2 64.55 71.01 1.13 o 1 8 2 13.92 13.27 0.83 o 2 8 2 13.58 12.87 0.64 o 3 8 2 1154.26 1236.95 42.43 o 4 8 2 132.87 134.99 4.10 o 5 8 2 7.93 10.11 1.28 o -5 9 2 31.95 37.79 2.11 o -4 9 2 1.55 0.45 0.60 o -3 9 2 175.76 183.76 5.37 o -2 9 2 678.92 649.23 9.54 o -1 9 2 11.53 13.38 0.68 o 0 9 2 13.16 11.89 0.46 o 1 9 2 59.89 67.27 1.78 o 2 9 2 18.16 12.02 0.66 o 3 9 2 147.40 152.50 3.78 o 4 9 2 58.38 61.53 2.64 o 5 9 2 20.93 18.85 1.64 o -5 10 2 9.10 13.44 1.49 o -4 10 2 15.62 16.20 1.05 o -3 10 2 0.78 1.17 0.50 o -2 10 2 8.78 7.72 0.48 o -1 10 2 349.24 328.08 3.92 o 0 10 2 682.80 686.85 7.54 o 1 10 2 4.75 6.30 0.45 o 2 10 2 37.43 51.02 2.22 o 3 10 2 14.80 15.54 0.92 o 4 10 2 109.22 112.90 3.53 o 5 10 2 11.42 8.02 1.49 o -5 11 2 2.42 2.14 1.12 o -4 11 2 7.46 9.04 0.93 o -3 11 2 215.19 172.68 5.47 o -2 11 2 3.24 4.49 0.44 o -1 11 2 14.64 16.12 0.64 o 0 11 2 577.61 543.02 9.41 o 1 11 2 79.67 68.29 1.74 o 2 11 2 447.03 438.69 15.98 o 3 11 2 108.95 115.97 2.52 o 4 11 2 21.11 21.81 1.79 o -5 12 2 56.56 72.93 2.96 o -4 12 2 14.67 15.73 1.12 o -3 12 2 9.22 12.03 0.96 o -2 12 2 5.16 5.20 0.55 o -1 12 2 23.05 20.85 0.80 o 0 12 2 31.84 30.99 0.88 o 1 12 2 14.80 13.18 0.67 o 2 12 2 15.05 13.76 0.90 o 3 12 2 5.59 6.67 0.77 o 4 12 2 2.15 2.55 0.91 o -4 13 2 15.68 12.30 1.08 o -3 13 2 20.54 14.72 0.93 o -2 13 2 0.03 -0.22 0.41 o -1 13 2 599.51 578.20 7.78 o 0 13 2 626.30 594.35 6.78 o 1 13 2 7.89 8.14 1.32 o 2 13 2 103.04 100.69 3.15 o 3 13 2 22.26 22.60 1.38 o 4 13 2 129.55 136.77 8.69 o -4 14 2 2.10 3.29 0.92 o -3 14 2 15.85 14.12 0.95 o -2 14 2 113.29 94.80 1.95 o -1 14 2 8.07 8.66 0.62 o 0 14 2 34.55 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