#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200095.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_2200095_Fobs loop_ _publ_author_name 'Bond, Andrew D.' 'Edwards, Marc R.' 'Jones, William' _publ_section_title ; Azelaic acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o143 _journal_page_last o144 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.559 _cell_angle_gamma 90.000 _cell_length_a 22.6223 _cell_length_b 4.7348 _cell_length_c 9.6864 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7715 _[local]_cod_data_source_file bt6003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wj0027 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.15 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 306.43 78.82 80.67 o 6 0 0 216.43 216.92 5.00 o 8 0 0 225.63 216.94 4.64 o 10 0 0 125.56 144.89 4.32 o 12 0 0 1431.55 1470.66 38.14 o 14 0 0 1985.37 1960.76 71.65 o 16 0 0 1060.71 1029.41 67.43 o 18 0 0 223.27 220.35 11.16 o 20 0 0 1055.57 1138.27 54.83 o 22 0 0 362.20 381.23 25.57 o 24 0 0 87.45 87.66 7.26 o 26 0 0 0.45 -2.93 4.56 o 3 1 0 300.30 249.94 4.87 o 5 1 0 19.41 18.13 0.76 o 7 1 0 71.26 76.87 1.46 o 9 1 0 20.60 21.81 0.91 o 11 1 0 1014.73 1029.41 18.88 o 13 1 0 126.15 123.66 2.65 o 15 1 0 10.45 10.47 1.35 o 17 1 0 7.51 5.07 1.26 o 19 1 0 79.18 80.71 4.53 o 21 1 0 991.32 828.04 134.58 o 23 1 0 171.11 179.80 12.64 o 25 1 0 73.70 69.81 6.09 o 27 1 0 17.51 10.56 4.97 o 0 2 0 1279.14 1293.84 59.33 o 2 2 0 897.69 849.62 27.24 o 4 2 0 954.42 915.93 17.31 o 6 2 0 788.82 800.17 15.03 o 8 2 0 288.83 315.88 6.04 o 10 2 0 4365.21 4486.91 70.22 o 12 2 0 47.37 47.46 2.33 o 14 2 0 1.88 1.60 0.82 o 16 2 0 7.99 7.10 0.93 o 18 2 0 94.81 88.82 3.64 o 20 2 0 414.78 404.67 16.71 o 22 2 0 54.29 58.71 5.63 o 24 2 0 4.11 9.25 2.87 o 1 3 0 120.30 119.17 3.64 o 3 3 0 525.92 562.00 19.28 o 5 3 0 430.29 449.63 11.17 o 7 3 0 1.01 0.57 0.36 o 9 3 0 1362.00 1350.52 27.35 o 11 3 0 507.92 479.64 10.70 o 13 3 0 2.66 3.82 0.77 o 15 3 0 17.13 16.09 1.37 o 17 3 0 108.69 106.45 5.16 o 19 3 0 63.45 57.69 7.44 o 21 3 0 21.05 17.11 3.21 o 23 3 0 0.18 -1.08 3.02 o 4 4 0 24.79 24.13 1.41 o 6 4 0 93.09 94.13 3.12 o 8 4 0 162.26 158.53 5.19 o 10 4 0 961.65 1018.41 35.21 o 12 4 0 2.25 2.65 1.25 o 14 4 0 39.36 35.72 4.80 o 16 4 0 22.47 25.46 4.28 o 18 4 0 23.31 28.21 4.38 o 20 4 0 69.03 66.82 8.53 o 1 5 0 95.27 104.02 8.16 o 3 5 0 141.80 134.99 9.01 o 5 5 0 143.15 144.74 9.05 o 7 5 0 37.68 30.05 4.25 o 9 5 0 2.82 1.61 2.66 o 11 5 0 127.81 118.86 8.46 o 13 5 0 86.64 95.54 8.06 o 15 5 0 12.75 8.83 3.38 o 0 6 0 238.35 256.65 17.87 o 2 6 0 29.12 32.90 4.87 o 4 6 0 17.43 21.35 6.04 o -27 1 1 13.20 10.10 3.35 o -25 1 1 1.78 2.70 2.44 o -23 1 1 91.57 88.37 5.87 o -21 1 1 437.72 444.75 19.00 o -19 1 1 79.69 69.22 3.40 o -17 1 1 32.43 32.48 1.92 o -15 1 1 401.69 404.84 8.87 o -13 1 1 761.41 801.66 13.44 o -11 1 1 636.22 669.11 10.04 o -9 1 1 7032.52 7510.49 108.97 o -7 1 1 2197.78 2133.98 36.07 o -5 1 1 901.76 878.26 16.06 o -3 1 1 0.04 1.41 0.75 o -1 1 1 83.77 85.24 1.97 o 3 1 1 16.05 22.92 0.60 o 5 1 1 749.79 803.36 13.89 o 7 1 1 1481.59 1478.19 23.25 o 9 1 1 933.24 924.24 13.95 o 11 1 1 1341.23 1440.59 21.08 o 13 1 1 115.93 108.35 2.87 o 15 1 1 227.39 234.98 8.02 o 17 1 1 41.54 48.27 2.38 o 19 1 1 37.51 33.41 2.08 o 21 1 1 6.22 6.97 2.36 o 23 1 1 170.82 186.73 7.62 o 25 1 1 32.18 28.94 3.92 o -26 2 1 1.11 2.92 2.88 o -24 2 1 1.28 0.22 3.09 o -22 2 1 7.56 6.22 2.03 o -20 2 1 42.52 28.45 2.47 o -18 2 1 396.75 368.79 15.50 o -16 2 1 241.48 239.39 10.83 o -14 2 1 74.69 74.24 2.56 o -12 2 1 62.83 71.73 1.71 o -10 2 1 888.98 946.23 13.83 o -8 2 1 68.30 59.38 1.17 o -6 2 1 58.38 65.79 1.12 o -4 2 1 796.26 854.90 15.31 o -2 2 1 712.07 753.98 16.85 o 0 2 1 7.28 18.68 0.52 o 2 2 1 48.73 51.42 1.39 o 4 2 1 155.38 160.78 2.90 o 6 2 1 4.55 4.39 0.52 o 8 2 1 464.43 458.15 7.00 o 10 2 1 1116.22 1087.90 21.63 o 12 2 1 25.63 28.63 1.76 o 14 2 1 47.12 54.06 2.23 o 16 2 1 79.16 83.87 5.07 o 18 2 1 83.80 83.71 3.97 o 20 2 1 136.12 122.65 6.44 o 22 2 1 119.38 118.06 6.61 o 24 2 1 26.91 25.23 3.67 o -23 3 1 3.16 2.31 2.85 o -21 3 1 0.71 1.34 1.80 o -19 3 1 0.11 -1.46 1.46 o -17 3 1 15.13 13.56 1.77 o -15 3 1 41.19 35.32 1.97 o -13 3 1 43.76 39.07 1.37 o -11 3 1 104.11 92.22 2.24 o -9 3 1 202.49 189.66 4.00 o -7 3 1 532.90 544.91 10.44 o -5 3 1 185.87 194.62 5.23 o -3 3 1 48.26 59.09 1.83 o -1 3 1 0.07 1.77 0.28 o 1 3 1 216.90 142.53 4.99 o 3 3 1 9.49 6.38 2.05 o 5 3 1 39.59 35.05 1.41 o 7 3 1 83.25 87.49 2.03 o 9 3 1 471.41 488.88 9.75 o 11 3 1 375.57 375.12 9.37 o 13 3 1 363.65 355.05 14.25 o 15 3 1 15.28 15.68 1.61 o 17 3 1 0.07 0.21 1.39 o 19 3 1 0.11 0.34 1.66 o 21 3 1 4.83 5.58 1.99 o 23 3 1 7.76 3.09 4.69 o -20 4 1 96.32 82.95 7.52 o -18 4 1 53.13 46.45 5.46 o -16 4 1 5.56 1.47 3.24 o -14 4 1 135.07 154.53 7.16 o -12 4 1 759.28 775.66 35.84 o -10 4 1 208.55 208.78 7.99 o -8 4 1 549.86 587.52 17.13 o -6 4 1 3.47 2.91 0.70 o -4 4 1 144.10 150.15 4.93 o -2 4 1 22.71 29.26 3.14 o 2 4 1 33.54 31.83 1.47 o 4 4 1 258.37 274.46 7.10 o 6 4 1 279.58 300.57 9.53 o 8 4 1 82.12 94.57 5.17 o 10 4 1 175.96 181.09 8.05 o 12 4 1 0.16 1.32 1.93 o 14 4 1 100.91 99.61 8.72 o 16 4 1 4.25 1.32 2.35 o 18 4 1 37.60 46.12 5.61 o -15 5 1 9.37 12.03 3.78 o -13 5 1 20.75 18.86 4.53 o -11 5 1 55.47 52.94 5.12 o -9 5 1 27.51 29.52 4.35 o -7 5 1 3.92 3.96 2.51 o -5 5 1 0.09 0.73 4.28 o -3 5 1 0.10 2.19 2.61 o -1 5 1 88.36 88.33 6.61 o 3 5 1 130.49 125.57 8.15 o 5 5 1 1.85 1.91 2.20 o 7 5 1 1.60 4.25 2.79 o 9 5 1 21.99 19.17 3.72 o 11 5 1 1.30 5.43 2.65 o -6 6 1 9.36 -1.16 3.79 o -4 6 1 36.94 19.81 4.85 o -2 6 1 156.74 141.25 10.95 o 0 6 1 22.37 23.02 4.40 o 2 6 1 8.26 8.84 3.16 o 4 6 1 36.24 29.12 5.63 o -28 0 2 13.22 7.78 6.30 o -26 0 2 5.91 2.49 3.67 o -24 0 2 220.45 221.78 16.25 o -22 0 2 949.35 1011.11 50.14 o -20 0 2 3359.62 3394.22 189.36 o -18 0 2 656.29 661.00 28.68 o -16 0 2 223.62 198.31 11.44 o -14 0 2 569.15 503.56 15.09 o -12 0 2 287.27 249.35 7.58 o -10 0 2 369.75 372.10 12.03 o -8 0 2 2642.73 2468.18 80.61 o -6 0 2 2380.65 2325.90 65.72 o -4 0 2 836.12 837.28 26.10 o -2 0 2 8.77 6.73 1.69 o 0 0 2 519.07 447.03 9.81 o 4 0 2 1336.53 1218.33 44.55 o 6 0 2 154.19 164.12 5.08 o 8 0 2 711.02 750.57 22.67 o 10 0 2 251.31 285.93 6.57 o 12 0 2 59.21 46.41 1.90 o 14 0 2 533.03 535.17 26.01 o 16 0 2 533.88 535.66 17.05 o 18 0 2 151.75 142.70 6.55 o 20 0 2 3.04 3.22 3.22 o 22 0 2 606.60 652.30 47.70 o 24 0 2 6.95 0.29 4.30 o -27 1 2 0.86 -2.88 2.88 o -25 1 2 17.92 17.20 2.95 o -23 1 2 27.95 25.94 3.63 o -21 1 2 32.26 24.86 5.65 o -19 1 2 1914.99 1853.39 63.15 o -17 1 2 11.16 9.71 0.94 o -15 1 2 71.62 75.67 2.27 o -13 1 2 356.24 370.54 6.71 o -11 1 2 629.76 658.70 15.11 o -9 1 2 5764.56 6179.37 112.07 o -7 1 2 401.32 393.09 6.77 o -5 1 2 444.47 429.94 7.43 o -3 1 2 437.70 391.25 6.68 o -1 1 2 1920.66 1790.11 37.83 o 3 1 2 623.92 593.95 13.22 o 5 1 2 891.81 833.67 17.88 o 7 1 2 314.32 296.99 5.39 o 9 1 2 44.09 44.41 1.30 o 11 1 2 302.68 333.02 5.61 o 13 1 2 53.91 56.62 1.53 o 15 1 2 169.59 174.15 10.20 o 17 1 2 181.33 193.65 4.98 o 19 1 2 148.81 142.05 10.97 o 21 1 2 397.21 409.18 20.11 o 23 1 2 132.35 134.13 23.66 o 25 1 2 35.44 30.31 6.02 o -26 2 2 43.03 47.68 4.13 o -24 2 2 43.56 40.15 5.12 o -22 2 2 34.40 25.22 2.75 o -20 2 2 60.79 40.78 3.85 o -18 2 2 10.30 5.59 1.08 o -16 2 2 25.47 29.00 3.42 o -14 2 2 142.38 139.92 4.38 o -12 2 2 245.95 240.31 5.65 o -10 2 2 1560.37 1556.35 25.85 o -8 2 2 3717.15 3946.80 76.76 o -6 2 2 59.57 63.48 1.37 o -4 2 2 3.32 5.74 0.50 o -2 2 2 170.17 200.53 3.75 o 0 2 2 575.66 592.02 12.61 o 2 2 2 110.33 136.64 3.21 o 4 2 2 486.57 476.52 8.29 o 6 2 2 518.30 510.41 9.65 o 8 2 2 197.69 206.54 3.30 o 10 2 2 77.28 61.89 2.21 o 12 2 2 810.21 838.12 28.91 o 14 2 2 23.95 27.55 1.97 o 16 2 2 3.20 3.92 1.22 o 18 2 2 6.72 6.13 2.08 o 20 2 2 33.41 26.68 3.41 o 22 2 2 214.58 203.82 12.38 o -25 3 2 26.99 18.95 3.60 o -23 3 2 0.99 4.87 2.86 o -21 3 2 27.08 27.24 6.57 o -19 3 2 203.21 189.33 9.87 o -17 3 2 274.61 235.99 9.88 o -15 3 2 128.48 110.01 13.78 o -13 3 2 6.31 4.51 0.63 o -11 3 2 108.07 98.31 2.16 o -9 3 2 1414.80 1459.41 22.58 o -7 3 2 23.55 24.09 0.82 o -5 3 2 424.61 423.76 7.55 o -3 3 2 1129.31 1129.46 21.21 o -1 3 2 544.76 583.11 12.66 o 1 3 2 164.01 179.14 4.10 o 3 3 2 1.07 2.28 0.34 o 5 3 2 31.27 30.74 0.81 o 7 3 2 0.00 -0.08 0.39 o 9 3 2 182.52 198.20 3.78 o 11 3 2 2566.83 2529.84 76.06 o 13 3 2 33.87 27.67 1.62 o 15 3 2 0.04 -1.73 1.73 o 17 3 2 9.47 6.88 1.92 o 19 3 2 16.05 16.06 2.66 o 21 3 2 5.95 0.68 2.20 o -22 4 2 30.18 25.69 5.28 o -20 4 2 10.38 6.18 3.25 o -18 4 2 23.17 22.03 5.02 o -16 4 2 53.53 59.49 4.87 o -14 4 2 86.95 86.33 8.85 o -12 4 2 155.80 151.90 7.08 o -10 4 2 177.38 178.24 5.76 o -8 4 2 551.01 610.66 17.50 o -6 4 2 198.74 218.18 6.38 o -4 4 2 37.68 42.63 1.77 o -2 4 2 0.34 -0.73 2.79 o 0 4 2 235.07 245.72 12.67 o 2 4 2 0.04 1.10 0.73 o 4 4 2 59.87 46.05 2.10 o 6 4 2 4.11 6.20 1.60 o 8 4 2 7.74 8.74 1.92 o 10 4 2 0.76 -0.07 1.20 o 12 4 2 477.28 515.30 43.88 o 14 4 2 3.49 1.16 4.10 o 16 4 2 9.04 7.06 2.96 o 18 4 2 9.26 10.42 6.73 o -15 5 2 12.52 17.40 5.26 o -13 5 2 18.62 26.20 4.84 o -11 5 2 127.20 139.23 10.31 o -9 5 2 241.11 259.76 17.21 o -7 5 2 28.32 31.95 5.20 o -5 5 2 28.41 25.21 4.02 o -3 5 2 131.54 132.45 8.09 o -1 5 2 152.94 174.41 10.25 o 1 5 2 235.35 257.82 14.42 o 3 5 2 22.84 20.58 4.08 o 5 5 2 73.73 75.41 6.10 o 7 5 2 63.61 60.24 7.34 o 9 5 2 15.62 12.03 3.78 o -4 6 2 8.84 9.56 6.15 o -2 6 2 2.10 8.68 7.08 o 0 6 2 38.09 49.06 9.94 o 2 6 2 164.53 157.65 8.98 o -27 1 3 14.65 12.54 5.60 o -25 1 3 7.36 9.68 2.39 o -23 1 3 18.66 20.65 2.75 o -21 1 3 109.87 108.05 5.63 o -19 1 3 521.03 512.23 16.87 o -17 1 3 536.36 508.18 17.15 o -15 1 3 534.83 511.88 14.53 o -13 1 3 867.89 893.62 19.63 o -11 1 3 811.47 852.39 19.47 o -9 1 3 1510.80 1618.59 37.28 o -7 1 3 5848.16 6216.82 106.26 o -5 1 3 1225.28 1195.42 19.85 o -3 1 3 0.00 0.94 0.43 o -1 1 3 983.74 985.90 17.70 o 1 1 3 291.50 306.76 5.94 o 3 1 3 3201.95 3248.34 66.44 o 5 1 3 0.65 -0.61 0.61 o 7 1 3 256.43 282.59 6.69 o 9 1 3 246.53 240.15 5.80 o 11 1 3 17.23 10.46 0.70 o 13 1 3 100.48 115.02 3.03 o 15 1 3 53.10 56.42 1.87 o 17 1 3 52.42 56.06 2.65 o 19 1 3 1.69 2.54 1.96 o 21 1 3 39.29 43.81 4.17 o 23 1 3 12.17 6.95 3.06 o -26 2 3 0.69 -2.57 3.07 o -24 2 3 24.78 19.71 2.79 o -22 2 3 2.87 6.46 1.84 o -20 2 3 58.05 41.30 9.49 o -18 2 3 17.67 5.91 1.29 o -16 2 3 158.59 126.81 4.27 o -14 2 3 5.24 2.75 2.68 o -12 2 3 156.93 150.40 3.35 o -10 2 3 105.45 93.90 2.15 o -8 2 3 1595.63 1642.48 27.22 o -6 2 3 350.62 337.59 5.84 o -4 2 3 660.58 646.51 12.21 o -2 2 3 672.56 687.33 12.95 o 0 2 3 199.01 230.44 4.65 o 2 2 3 1025.90 1073.42 24.76 o 4 2 3 19.17 20.46 1.02 o 6 2 3 1.97 2.67 0.60 o 8 2 3 162.92 160.63 4.17 o 10 2 3 719.32 691.87 16.06 o 12 2 3 1071.33 1115.93 24.01 o 14 2 3 3.16 2.68 1.41 o 16 2 3 40.36 45.73 2.46 o 18 2 3 45.45 42.90 2.77 o 20 2 3 8.83 6.91 6.53 o 22 2 3 10.87 4.87 3.04 o -25 3 3 0.64 -0.33 3.30 o -23 3 3 0.85 -2.45 2.45 o -21 3 3 7.69 6.71 2.65 o -19 3 3 64.10 93.60 5.28 o -17 3 3 18.79 10.28 1.08 o -15 3 3 113.97 113.14 4.97 o -13 3 3 286.03 280.04 5.78 o -11 3 3 606.52 612.94 12.59 o -9 3 3 241.06 242.96 4.67 o -7 3 3 101.72 101.89 3.31 o -5 3 3 64.65 63.15 1.49 o -3 3 3 15.87 15.04 0.72 o -1 3 3 9.32 7.30 0.57 o 1 3 3 112.92 68.65 1.71 o 3 3 3 118.75 140.71 5.35 o 5 3 3 126.49 128.71 3.71 o 7 3 3 69.64 71.34 1.65 o 9 3 3 44.12 40.86 2.29 o 11 3 3 56.10 56.05 3.39 o 13 3 3 76.52 81.71 2.88 o 15 3 3 111.85 111.82 4.44 o 17 3 3 2.46 2.32 2.08 o 19 3 3 8.94 11.27 2.93 o -22 4 3 0.45 -1.04 3.09 o -20 4 3 50.00 69.01 6.44 o -18 4 3 15.32 17.91 3.79 o -16 4 3 81.99 80.98 8.30 o -14 4 3 12.41 10.72 1.88 o -12 4 3 99.11 108.75 4.29 o -10 4 3 687.43 716.29 17.09 o -8 4 3 91.88 89.32 2.15 o -6 4 3 328.23 348.79 6.67 o -4 4 3 9.38 8.97 0.48 o -2 4 3 125.22 117.52 3.01 o 0 4 3 4.28 3.74 0.72 o 2 4 3 675.04 626.82 21.46 o 4 4 3 131.68 127.91 5.22 o 6 4 3 149.14 143.56 7.38 o 8 4 3 101.79 100.94 4.13 o 10 4 3 91.52 105.34 7.70 o 12 4 3 24.87 22.94 5.00 o 14 4 3 71.90 65.24 7.25 o 16 4 3 4.02 8.97 3.26 o -15 5 3 8.19 8.12 3.67 o -13 5 3 2.40 4.99 4.83 o -11 5 3 36.05 30.99 4.59 o -9 5 3 15.32 27.71 5.49 o -7 5 3 274.96 289.50 18.17 o -5 5 3 48.43 41.31 4.20 o -3 5 3 8.64 9.42 5.73 o -1 5 3 28.60 33.74 4.22 o 1 5 3 9.32 10.56 3.08 o 3 5 3 83.73 81.36 4.55 o 5 5 3 3.66 5.59 3.10 o 7 5 3 58.87 55.08 5.22 o -28 0 4 27.07 27.45 4.44 o -26 0 4 0.78 2.19 3.67 o -24 0 4 55.12 53.30 4.96 o -22 0 4 407.55 391.71 18.72 o -20 0 4 1066.91 1073.75 50.08 o -18 0 4 7119.06 7334.82 294.97 o -16 0 4 357.80 407.61 28.09 o -14 0 4 280.67 274.58 10.96 o -12 0 4 153.04 121.30 4.24 o -10 0 4 165.92 200.50 10.18 o -8 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