#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181005 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208546.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_2208546_Fobs loop_ _publ_author_name 'Vega, Daniel R.' 'Mufato, Jorge D.' 'Aguirre, Jose M.' 'Alesso, Elba N.' 'Lanta\~no, B.' _publ_section_title ; trans-2-Benzoyl-1-phenylindan ; _journal_coeditor_code CF2019 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1618 _journal_page_last o1620 _journal_volume 62 _journal_year 2006 _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 95.660 _cell_angle_gamma 90.000 _cell_length_a 9.0850 _cell_length_b 5.9810 _cell_length_c 30.0910 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8253 _cod_data_source_file cf2019Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mono in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.28 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 168.69 168.60 14.57 o 4 0 0 15.64 -50.03 50.03 o 6 0 0 93.99 84.73 21.48 o 8 0 0 0.50 -40.48 78.93 o 10 0 0 10.54 -102.76 102.76 o 1 1 0 1954.33 1796.76 27.33 o 2 1 0 544.95 548.45 18.96 o 3 1 0 382.07 391.17 12.86 o 4 1 0 140.73 151.91 58.79 o 5 1 0 238.40 255.76 14.18 o 6 1 0 54.15 60.66 45.31 o 7 1 0 55.20 63.13 17.93 o 8 1 0 0.60 1.87 56.48 o 9 1 0 10.68 -16.43 62.28 o 10 1 0 0.01 10.22 55.36 o 0 2 0 375.76 381.66 15.31 o 1 2 0 24.13 23.30 12.08 o 2 2 0 140.54 118.41 12.93 o 3 2 0 412.06 429.32 14.48 o 4 2 0 3.27 -48.26 48.26 o 5 2 0 0.05 10.68 38.79 o 6 2 0 20.02 15.56 49.31 o 7 2 0 0.45 -27.14 55.61 o 8 2 0 177.10 143.88 21.23 o 9 2 0 18.46 -49.85 66.68 o 10 2 0 5.44 27.99 55.47 o 1 3 0 48.26 73.76 17.92 o 2 3 0 168.67 187.45 25.08 o 3 3 0 85.89 25.00 33.78 o 4 3 0 11.66 -27.48 44.16 o 5 3 0 53.90 38.58 20.90 o 6 3 0 1.33 -35.71 60.21 o 7 3 0 30.23 21.30 26.31 o 8 3 0 56.92 27.62 34.55 o 9 3 0 0.34 -72.02 72.02 o 0 4 0 17.96 15.35 20.45 o 1 4 0 570.94 586.06 14.36 o 2 4 0 9.61 14.65 37.35 o 3 4 0 364.59 361.75 19.59 o 4 4 0 0.00 12.22 33.93 o 5 4 0 245.63 214.65 21.01 o 6 4 0 7.14 -58.90 60.12 o 7 4 0 0.08 -20.76 82.07 o 8 4 0 13.76 -73.76 73.76 o 9 4 0 0.18 0.00 76.71 o 1 5 0 17.26 16.67 24.07 o 2 5 0 24.10 48.05 56.46 o 3 5 0 40.98 17.61 54.80 o 4 5 0 244.10 237.95 22.68 o 5 5 0 68.92 44.56 50.81 o 6 5 0 56.80 50.88 71.86 o 7 5 0 29.74 -8.44 85.17 o 0 6 0 39.85 -36.55 66.91 o 1 6 0 7.93 17.58 31.10 o 2 6 0 28.47 65.68 61.14 o 3 6 0 0.79 8.48 62.68 o 4 6 0 0.42 21.29 64.37 o 5 6 0 8.92 9.32 57.51 o 6 6 0 0.76 47.12 38.93 o 1 7 0 3.72 21.64 34.82 o 2 7 0 0.14 -76.17 76.17 o -9 0 1 36.91 15.07 64.48 o -7 0 1 0.00 -40.59 71.00 o -5 0 1 1703.20 1714.80 60.49 o -3 0 1 138.00 123.72 14.96 o -1 0 1 4175.06 4018.97 35.39 o 1 0 1 3048.09 2959.66 31.24 o 3 0 1 2709.15 2621.42 74.02 o 5 0 1 880.11 856.53 40.20 o 7 0 1 326.78 341.03 27.89 o 9 0 1 5.33 -23.10 83.03 o -10 1 1 0.97 1.22 68.28 o -9 1 1 5.32 37.53 57.52 o -8 1 1 23.53 64.70 53.07 o -7 1 1 43.14 6.95 46.04 o -6 1 1 4.62 1.22 43.20 o -5 1 1 346.93 357.03 15.11 o -4 1 1 1253.78 1307.98 35.70 o -3 1 1 326.07 315.06 11.99 o -2 1 1 15.01 15.85 12.89 o -1 1 1 1169.60 1086.80 24.63 o 0 1 1 292.19 273.12 6.63 o 1 1 1 2385.24 2245.19 33.75 o 2 1 1 2532.53 2446.56 46.92 o 3 1 1 87.34 102.45 54.63 o 4 1 1 1070.61 1120.10 35.17 o 5 1 1 33.57 30.04 37.84 o 6 1 1 339.26 343.61 17.62 o 7 1 1 5.91 -4.68 76.17 o 8 1 1 5.47 -56.36 56.36 o 9 1 1 0.39 -25.77 61.69 o 10 1 1 0.02 -16.17 50.76 o -10 2 1 0.38 -28.34 86.35 o -9 2 1 3.82 -31.23 62.27 o -8 2 1 9.68 -19.11 53.97 o -7 2 1 34.57 27.63 26.71 o -6 2 1 8.01 -13.84 48.04 o -5 2 1 90.75 61.37 40.93 o -4 2 1 0.00 11.45 36.24 o -3 2 1 472.46 461.43 16.11 o -2 2 1 228.92 224.07 12.41 o -1 2 1 169.10 171.59 12.14 o 0 2 1 310.64 313.95 14.54 o 1 2 1 32.97 -3.45 21.03 o 2 2 1 28.98 27.83 32.41 o 3 2 1 543.08 563.60 39.25 o 4 2 1 13.44 -5.82 36.52 o 5 2 1 1.63 27.84 40.41 o 6 2 1 98.89 105.10 18.15 o 7 2 1 79.22 58.26 25.90 o 8 2 1 0.24 -75.36 75.36 o 9 2 1 7.95 -66.22 66.22 o 10 2 1 6.15 40.40 70.52 o -9 3 1 11.49 24.83 53.57 o -8 3 1 3.56 -28.18 57.55 o -7 3 1 8.50 20.09 36.26 o -6 3 1 19.13 -45.12 54.97 o -5 3 1 48.08 38.18 50.09 o -4 3 1 67.12 72.97 48.32 o -3 3 1 10.92 -15.06 31.31 o -2 3 1 211.47 229.74 13.90 o -1 3 1 134.78 138.11 9.55 o 0 3 1 2.72 7.99 24.55 o 1 3 1 1112.32 1110.14 25.10 o 2 3 1 3.54 -36.73 41.60 o 3 3 1 397.85 417.59 16.29 o 4 3 1 517.29 543.86 18.77 o 5 3 1 1.27 -11.10 51.55 o 6 3 1 40.98 -28.61 99.17 o 7 3 1 39.83 30.24 41.21 o 8 3 1 29.81 55.74 22.42 o 9 3 1 0.34 11.46 69.12 o -9 4 1 3.59 22.33 76.73 o -8 4 1 3.25 68.77 64.32 o -7 4 1 0.31 1.80 61.69 o -6 4 1 5.69 6.94 36.68 o -5 4 1 13.87 -27.20 68.78 o -4 4 1 304.65 288.37 23.53 o -3 4 1 14.10 -29.17 56.81 o -2 4 1 1.91 -0.69 46.80 o -1 4 1 69.43 63.62 42.81 o 0 4 1 233.03 235.65 11.61 o 1 4 1 147.00 146.24 27.28 o 2 4 1 3.66 19.85 45.72 o 3 4 1 164.81 176.94 18.19 o 4 4 1 40.54 25.31 42.60 o 5 4 1 144.90 137.54 40.57 o 6 4 1 167.10 125.96 94.88 o 7 4 1 2.33 24.34 60.09 o 8 4 1 6.49 -69.25 69.25 o 9 4 1 0.73 69.35 59.23 o -7 5 1 0.53 35.13 35.13 o -6 5 1 47.07 47.64 30.77 o -5 5 1 38.23 -10.29 60.14 o -4 5 1 196.81 139.69 49.70 o -3 5 1 401.69 400.74 22.72 o -2 5 1 136.32 79.34 62.06 o -1 5 1 116.76 129.38 13.72 o 0 5 1 0.26 12.87 33.56 o 1 5 1 47.12 43.83 23.16 o 2 5 1 50.60 55.93 29.29 o 3 5 1 56.24 58.20 26.59 o 4 5 1 24.27 25.18 46.56 o 5 5 1 7.18 -0.33 62.97 o 6 5 1 4.09 22.48 65.42 o 7 5 1 12.91 21.34 68.82 o -6 6 1 0.26 -33.33 139.64 o -5 6 1 2.53 -37.96 71.35 o -4 6 1 0.17 16.26 34.75 o -3 6 1 3.01 -64.79 64.79 o -2 6 1 54.00 54.41 28.96 o -1 6 1 0.03 -5.77 33.90 o 0 6 1 11.81 -43.93 58.62 o 1 6 1 1.73 -26.16 37.78 o 2 6 1 4.01 -12.15 61.58 o 3 6 1 22.73 -35.65 79.41 o 4 6 1 2.11 -55.86 66.22 o 5 6 1 11.63 27.87 68.74 o 6 6 1 17.38 -76.63 76.63 o -2 7 1 3.51 11.37 71.06 o -1 7 1 1.30 12.48 48.35 o 0 7 1 4.64 2.49 43.32 o 1 7 1 1.86 7.46 46.17 o 2 7 1 4.34 -37.06 69.43 o -10 0 2 8.84 6.07 90.96 o -8 0 2 27.19 24.34 72.58 o -6 0 2 28.15 -17.03 58.80 o -4 0 2 50.95 1.41 51.67 o -2 0 2 435.61 431.66 19.49 o 2 0 2 49408.93 55382.20 363.03 o 4 0 2 308.78 314.67 19.63 o 6 0 2 33.01 50.93 62.01 o 8 0 2 9.36 24.85 73.92 o 10 0 2 9.47 60.04 95.23 o -10 1 2 7.35 31.68 54.76 o -9 1 2 2.47 13.35 61.72 o -8 1 2 109.45 29.42 60.67 o -7 1 2 0.79 -13.13 76.31 o -6 1 2 207.62 203.55 17.06 o -5 1 2 0.22 4.62 41.37 o -4 1 2 333.98 366.50 13.96 o -3 1 2 2.90 -25.98 46.86 o -2 1 2 190.68 181.46 10.10 o -1 1 2 3460.33 3252.60 52.80 o 0 1 2 9488.01 8978.36 60.41 o 1 1 2 166.90 153.81 7.31 o 2 1 2 6564.38 6450.61 71.71 o 3 1 2 656.70 647.50 32.83 o 4 1 2 801.27 847.77 26.47 o 5 1 2 123.38 122.06 13.85 o 6 1 2 3.06 24.83 21.24 o 7 1 2 290.61 287.81 20.18 o 8 1 2 30.01 5.73 57.82 o 9 1 2 2.29 19.19 62.62 o 10 1 2 6.29 42.31 43.09 o -10 2 2 9.47 38.68 32.64 o -9 2 2 2.53 -7.36 64.77 o -8 2 2 41.04 -32.83 59.46 o -7 2 2 355.63 341.10 21.31 o -6 2 2 138.92 117.59 17.71 o -5 2 2 17.78 -5.82 41.39 o -4 2 2 1.30 -7.26 41.85 o -3 2 2 19.73 34.70 15.03 o -2 2 2 34.02 0.38 33.63 o -1 2 2 5.13 -23.08 26.72 o 0 2 2 429.28 410.48 9.88 o 1 2 2 732.45 701.39 18.85 o 2 2 2 395.08 399.29 18.06 o 3 2 2 304.90 347.76 23.93 o 4 2 2 18.92 30.36 29.65 o 5 2 2 4.99 -8.82 55.57 o 6 2 2 82.62 59.17 23.74 o 7 2 2 104.11 88.36 19.49 o 8 2 2 24.06 15.41 57.10 o 9 2 2 0.23 28.98 51.48 o 10 2 2 19.87 40.98 71.27 o -10 3 2 1.60 46.57 47.87 o -9 3 2 32.76 3.04 34.46 o -8 3 2 16.03 -19.44 58.85 o -7 3 2 13.69 15.54 56.37 o -6 3 2 343.05 310.01 33.63 o -5 3 2 284.94 272.21 18.82 o -4 3 2 23.59 -10.77 63.39 o -3 3 2 209.00 232.13 14.63 o -2 3 2 69.09 87.96 13.27 o -1 3 2 20.52 3.74 24.97 o 0 3 2 471.98 485.03 14.91 o 1 3 2 255.73 266.36 10.09 o 2 3 2 39.54 -0.03 37.05 o 3 3 2 63.93 75.82 21.11 o 4 3 2 87.99 53.36 36.26 o 5 3 2 3.75 -52.37 52.37 o 6 3 2 11.68 1.99 38.56 o 7 3 2 54.45 -9.80 80.62 o 8 3 2 3.36 -62.88 62.88 o 9 3 2 0.50 -11.40 65.62 o -9 4 2 0.19 5.59 69.54 o -8 4 2 0.22 -43.18 82.95 o -7 4 2 6.53 -10.70 70.30 o -6 4 2 88.92 50.65 58.56 o -5 4 2 175.52 179.02 23.76 o -4 4 2 1.27 13.53 27.32 o -3 4 2 160.04 144.97 19.88 o -2 4 2 64.40 41.39 35.15 o -1 4 2 36.95 -4.42 28.52 o 0 4 2 9.57 37.47 17.97 o 1 4 2 2.28 -5.18 30.60 o 2 4 2 0.29 -0.48 90.70 o 3 4 2 98.57 78.71 17.95 o 4 4 2 272.56 255.24 19.76 o 5 4 2 97.13 33.79 57.52 o 6 4 2 0.03 -11.26 48.90 o 7 4 2 2.07 -37.92 65.32 o 8 4 2 1.26 1.78 56.19 o 9 4 2 24.48 33.46 74.46 o -7 5 2 1.34 7.95 52.48 o -6 5 2 25.34 71.89 62.34 o -5 5 2 50.90 57.17 28.08 o -4 5 2 30.86 -46.39 59.47 o -3 5 2 59.12 57.09 48.15 o -2 5 2 6.35 -59.81 59.81 o -1 5 2 1.26 17.36 22.30 o 0 5 2 44.51 -0.86 34.53 o 1 5 2 11.26 -38.32 38.32 o 2 5 2 116.08 117.20 24.63 o 3 5 2 7.82 30.03 24.22 o 4 5 2 45.93 38.25 56.03 o 5 5 2 2.25 30.18 34.39 o 6 5 2 20.27 51.76 50.71 o 7 5 2 24.67 -28.78 72.52 o -6 6 2 0.01 -74.88 74.88 o -5 6 2 0.21 13.62 71.31 o -4 6 2 15.62 -26.33 105.10 o -3 6 2 95.78 137.52 22.66 o -2 6 2 6.26 -64.65 64.65 o -1 6 2 0.00 -45.13 45.13 o 0 6 2 10.84 7.44 36.59 o 1 6 2 23.21 43.10 42.72 o 2 6 2 53.01 2.61 66.03 o 3 6 2 84.25 132.75 23.02 o 4 6 2 0.80 -28.85 67.12 o 5 6 2 9.63 3.02 62.48 o 6 6 2 1.38 70.43 59.88 o -2 7 2 0.28 -78.18 78.18 o -1 7 2 3.02 -4.62 35.17 o 0 7 2 0.09 -36.76 49.83 o 1 7 2 3.22 -17.27 62.10 o 2 7 2 0.37 36.02 71.17 o -11 0 3 19.19 41.43 107.37 o -9 0 3 11.58 56.55 30.53 o -7 0 3 2.14 -13.72 72.12 o -5 0 3 450.84 466.16 21.94 o -3 0 3 2714.79 2826.80 75.10 o -1 0 3 1641.12 1567.53 26.93 o 1 0 3 2036.05 2038.42 32.07 o 3 0 3 514.24 525.64 24.88 o 5 0 3 535.48 538.96 25.99 o 7 0 3 0.41 -69.43 73.31 o 9 0 3 3.24 26.42 54.75 o -10 1 3 15.13 32.12 68.31 o -9 1 3 4.62 -38.32 80.70 o -8 1 3 31.59 43.74 44.22 o -7 1 3 51.74 44.21 107.43 o -6 1 3 95.32 75.07 56.19 o -5 1 3 11.37 -34.97 37.37 o -4 1 3 72.76 54.82 27.61 o -3 1 3 290.12 291.32 11.93 o -2 1 3 1704.54 1638.96 41.48 o -1 1 3 973.57 946.36 20.99 o 0 1 3 9134.54 8844.13 51.11 o 1 1 3 13013.19 12767.03 66.73 o 2 1 3 549.97 566.20 19.41 o 3 1 3 1543.69 1552.70 48.33 o 4 1 3 81.82 105.08 24.57 o 5 1 3 9.46 3.82 31.18 o 6 1 3 0.04 -2.76 45.22 o 7 1 3 356.16 209.62 152.02 o 8 1 3 19.41 39.25 46.46 o 9 1 3 9.56 25.07 64.25 o 10 1 3 4.69 6.25 68.55 o -10 2 3 7.34 -1.76 67.85 o -9 2 3 48.08 54.52 56.61 o -8 2 3 16.92 61.70 101.44 o -7 2 3 20.91 -56.55 56.55 o -6 2 3 87.47 -12.40 51.66 o -5 2 3 216.14 208.25 23.22 o -4 2 3 200.59 221.16 14.31 o -3 2 3 981.27 1040.49 33.69 o -2 2 3 448.30 432.50 14.94 o -1 2 3 2037.39 2005.71 35.72 o 0 2 3 1078.39 1096.67 20.12 o 1 2 3 1102.66 1100.95 32.28 o 2 2 3 437.25 443.77 15.24 o 3 2 3 0.14 -26.21 51.55 o 4 2 3 26.65 -0.74 35.13 o 5 2 3 16.25 20.55 15.15 o 6 2 3 7.34 29.02 48.13 o 7 2 3 60.71 43.83 37.66 o 8 2 3 2.14 19.95 28.81 o 9 2 3 5.58 -52.70 52.70 o 10 2 3 3.80 35.64 56.08 o -10 3 3 3.02 47.61 71.95 o -9 3 3 0.00 -49.46 71.37 o -8 3 3 17.01 -54.78 60.01 o -7 3 3 20.15 -37.90 58.89 o -6 3 3 44.48 2.04 82.98 o -5 3 3 26.68 22.19 34.40 o -4 3 3 0.10 -15.21 43.38 o -3 3 3 4.39 -2.51 39.06 o -2 3 3 276.55 285.73 14.57 o -1 3 3 95.66 86.55 27.18 o 0 3 3 32.76 39.26 14.55 o 1 3 3 230.02 220.73 10.01 o 2 3 3 18.16 46.90 17.25 o 3 3 3 0.18 49.88 18.97 o 4 3 3 159.40 168.30 16.46 o 5 3 3 0.11 -47.37 50.76 o 6 3 3 405.04 384.17 22.09 o 7 3 3 12.92 -1.36 73.08 o 8 3 3 9.27 50.71 62.50 o 9 3 3 3.42 16.67 40.92 o -9 4 3 2.91 -36.30 96.63 o -8 4 3 0.88 -23.46 68.71 o -7 4 3 1.60 -27.15 79.38 o -6 4 3 74.64 73.72 27.21 o -5 4 3 20.89 58.05 33.76 o -4 4 3 12.65 -36.23 50.47 o -3 4 3 144.35 139.47 18.23 o -2 4 3 237.16 209.00 19.26 o -1 4 3 19.91 10.79 23.53 o 0 4 3 181.89 177.70 11.69 o 1 4 3 60.79 34.37 18.50 o 2 4 3 13.58 36.06 36.53 o 3 4 3 176.77 185.46 18.17 o 4 4 3 119.85 112.77 79.78 o 5 4 3 217.65 191.87 21.29 o 6 4 3 70.54 9.52 60.49 o 7 4 3 26.65 61.83 27.49 o 8 4 3 4.91 46.70 70.51 o 9 4 3 1.61 -65.55 105.63 o -7 5 3 28.88 -3.64 68.55 o -6 5 3 4.95 35.34 52.72 o -5 5 3 0.24 50.96 62.04 o -4 5 3 5.71 27.69 58.24 o -3 5 3 120.67 150.27 23.95 o -2 5 3 419.90 397.76 22.49 o -1 5 3 107.16 49.36 40.57 o 0 5 3 10.34 -11.23 36.65 o 1 5 3 59.57 13.79 39.09 o 2 5 3 66.49 89.95 19.40 o 3 5 3 61.52 -7.34 58.75 o 4 5 3 82.24 60.41 57.13 o 5 5 3 13.58 -63.87 63.87 o 6 5 3 20.12 10.00 53.34 o 7 5 3 1.22 38.80 69.24 o -6 6 3 5.59 -75.18 182.79 o -5 6 3 12.73 58.43 67.83 o -4 6 3 0.10 27.95 52.68 o -3 6 3 80.19 24.58 64.25 o -2 6 3 242.92 252.65 24.67 o -1 6 3 7.66 -34.45 37.82 o 0 6 3 3.95 -3.24 34.47 o 1 6 3 0.41 -7.90 41.69 o 2 6 3 2.62 4.57 66.14 o 3 6 3 5.81 -58.98 67.72 o 4 6 3 10.06 42.64 67.32 o 5 6 3 2.01 44.93 69.70 o -2 7 3 0.73 -52.00 74.48 o -1 7 3 4.61 -53.47 53.47 o 0 7 3 2.36 37.99 26.28 o 1 7 3 1.78 71.56 40.76 o 2 7 3 2.41 -83.35 110.49 o -10 0 4 23.64 25.07 93.77 o -8 0 4 6.03 -47.61 77.63 o -6 0 4 213.22 247.93 23.22 o -4 0 4 142.89 182.02 18.28 o -2 0 4 44.15 50.55 13.72 o 0 0 4 1002.31 990.33 35.77 o 2 0 4 5586.31 5337.46 90.73 o 4 0 4 83.60 100.75 18.05 o 6 0 4 24.00 58.97 59.98 o 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