#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209169.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_2209169_Fobs loop_ _publ_author_name 'Ruffani, Alexander' 'Schwarzer, Anke' 'Weber, Edwin' _publ_section_title ; 1,3-Diphenyl-2H-cyclopenta[l]phenanthren-2-one ; _journal_coeditor_code GK2001 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2281 _journal_page_last o2282 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.960 _cell_angle_beta 70.150 _cell_angle_gamma 89.446 _cell_length_a 10.4562 _cell_length_b 10.5242 _cell_length_c 10.5842 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file gk2001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' alru1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.37 _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' 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 3103.65 2902.66 33.87 o 2 0 0 274.54 264.64 3.22 o 3 0 0 27.84 27.69 0.58 o 4 0 0 536.87 495.62 5.01 o 5 0 0 6.02 12.77 0.46 o 6 0 0 235.36 203.47 2.26 o 7 0 0 56.58 49.24 0.86 o 8 0 0 1809.13 1793.00 14.45 o 9 0 0 11.68 12.29 0.54 o 10 0 0 6.15 6.81 0.59 o 11 0 0 91.46 90.65 1.66 o -11 1 0 11.61 11.81 0.91 o -10 1 0 35.36 39.26 1.06 o -9 1 0 0.21 0.00 0.40 o -8 1 0 28.34 33.85 0.78 o -7 1 0 40.97 41.86 0.72 o -6 1 0 335.73 356.68 3.69 o -5 1 0 877.93 929.58 9.12 o -4 1 0 103.52 106.07 1.43 o -3 1 0 29.58 27.04 0.54 o -2 1 0 1842.95 1772.10 13.50 o -1 1 0 23.00 21.84 0.27 o 0 1 0 109.91 87.66 2.09 o 1 1 0 20.94 0.00 0.31 o 2 1 0 691.29 649.74 5.36 o 3 1 0 251.92 231.27 3.75 o 4 1 0 77.79 81.58 1.13 o 5 1 0 0.57 0.59 0.31 o 6 1 0 1.26 0.20 0.19 o 7 1 0 768.32 775.50 6.40 o 8 1 0 2.70 3.90 0.40 o 9 1 0 35.24 35.98 0.94 o 10 1 0 26.74 33.32 0.99 o 11 1 0 1.72 1.14 0.57 o -11 2 0 44.94 43.98 1.17 o -10 2 0 389.16 381.52 4.45 o -9 2 0 11.06 11.18 0.55 o -8 2 0 893.83 862.92 6.51 o -7 2 0 2.59 1.92 0.32 o -6 2 0 263.40 280.52 2.99 o -5 2 0 18.68 13.78 0.54 o -4 2 0 971.21 931.04 8.35 o -3 2 0 115.11 100.36 1.09 o -2 2 0 1615.82 1500.53 12.19 o -1 2 0 1830.02 1773.53 13.42 o 0 2 0 5893.16 5697.84 45.37 o 1 2 0 16761.29 15820.99 202.84 o 2 2 0 21718.37 21587.40 346.40 o 3 2 0 1422.60 1447.06 11.78 o 4 2 0 0.02 0.27 0.24 o 5 2 0 10.10 12.68 0.46 o 6 2 0 45.31 37.20 0.65 o 7 2 0 158.09 159.34 1.54 o 8 2 0 58.59 56.81 0.89 o 9 2 0 535.69 524.32 4.60 o 10 2 0 116.31 126.41 1.87 o 11 2 0 3.02 3.56 0.62 o -11 3 0 31.81 34.75 1.07 o -10 3 0 53.80 50.65 1.21 o -9 3 0 15.27 12.99 0.62 o -8 3 0 3.10 3.57 0.32 o -7 3 0 198.12 185.82 1.66 o -6 3 0 162.06 165.90 1.63 o -5 3 0 18.29 15.99 0.46 o -4 3 0 1372.97 1472.71 12.12 o -3 3 0 730.47 744.55 6.71 o -2 3 0 107.71 106.26 1.11 o -1 3 0 57.38 58.71 0.65 o 0 3 0 118.92 109.13 1.07 o 1 3 0 351.89 344.76 2.77 o 2 3 0 2.50 2.91 0.20 o 3 3 0 54.05 60.06 0.83 o 4 3 0 44.06 38.27 0.69 o 5 3 0 13.04 17.64 0.53 o 6 3 0 13.22 16.75 0.43 o 7 3 0 19.77 20.75 0.50 o 8 3 0 27.42 25.83 0.68 o 9 3 0 34.74 36.25 0.84 o 10 3 0 0.01 0.00 0.43 o -11 4 0 4.75 2.57 0.58 o -10 4 0 0.14 0.42 0.43 o -9 4 0 11.29 8.50 0.53 o -8 4 0 446.24 407.95 3.08 o -7 4 0 68.49 65.61 0.87 o -6 4 0 299.06 284.85 2.40 o -5 4 0 107.56 121.74 1.32 o -4 4 0 5.26 7.66 0.33 o -3 4 0 1074.55 1125.04 9.34 o -2 4 0 616.17 610.51 5.52 o -1 4 0 1.83 2.89 0.36 o 0 4 0 1264.98 1252.82 9.57 o 1 4 0 207.11 227.28 1.83 o 2 4 0 1394.84 1490.49 11.37 o 3 4 0 2452.30 2478.15 19.56 o 4 4 0 1755.34 1761.89 14.16 o 5 4 0 453.84 471.19 3.46 o 6 4 0 4.19 3.57 0.32 o 7 4 0 57.55 56.89 0.88 o 8 4 0 0.41 0.37 0.36 o 9 4 0 0.54 0.00 0.40 o 10 4 0 86.07 95.21 1.60 o -11 5 0 23.94 25.16 1.58 o -10 5 0 2.39 2.20 0.43 o -9 5 0 46.29 41.65 0.88 o -8 5 0 0.74 0.20 0.32 o -7 5 0 0.00 0.00 0.29 o -6 5 0 159.68 154.45 1.82 o -5 5 0 518.78 530.92 4.24 o -4 5 0 104.16 102.08 1.16 o -3 5 0 666.14 684.29 5.42 o -2 5 0 219.69 223.66 2.15 o -1 5 0 371.13 371.85 3.26 o 0 5 0 94.46 88.42 1.00 o 1 5 0 125.95 132.03 1.17 o 2 5 0 229.05 230.86 1.94 o 3 5 0 341.97 344.78 2.92 o 4 5 0 279.95 298.58 2.81 o 5 5 0 34.48 35.08 0.70 o 6 5 0 13.26 13.44 0.51 o 7 5 0 15.11 13.86 0.52 o 8 5 0 58.43 60.46 1.16 o 9 5 0 3.97 3.18 0.65 o -11 6 0 8.06 10.69 1.08 o -10 6 0 10.36 11.39 0.85 o -9 6 0 94.65 83.96 1.47 o -8 6 0 76.93 71.92 1.31 o -7 6 0 11.48 8.36 0.48 o -6 6 0 260.39 256.03 2.17 o -5 6 0 15.96 16.44 0.47 o -4 6 0 2.70 4.04 0.31 o -3 6 0 1.72 1.83 0.23 o -2 6 0 72.45 89.15 0.98 o -1 6 0 83.31 87.21 1.06 o 0 6 0 438.37 434.19 3.54 o 1 6 0 90.21 90.99 1.07 o 2 6 0 491.50 503.02 3.87 o 3 6 0 114.79 118.14 1.30 o 4 6 0 35.60 34.38 0.75 o 5 6 0 519.97 518.03 4.57 o 6 6 0 385.14 368.79 3.36 o 7 6 0 3.25 3.14 0.44 o 8 6 0 31.84 30.51 0.90 o -10 7 0 2.82 3.85 0.64 o -9 7 0 2.82 3.38 0.60 o -8 7 0 46.27 46.05 1.17 o -7 7 0 2.71 1.90 0.42 o -6 7 0 0.32 0.27 0.35 o -5 7 0 42.30 40.97 0.73 o -4 7 0 186.80 188.93 1.74 o -3 7 0 191.54 196.98 1.69 o -2 7 0 668.59 673.55 4.75 o -1 7 0 0.24 0.47 0.28 o 0 7 0 353.85 363.45 2.93 o 1 7 0 32.36 33.54 0.63 o 2 7 0 15.59 17.73 0.68 o 3 7 0 12.29 12.61 0.47 o 4 7 0 40.71 39.65 0.84 o 5 7 0 16.73 16.62 0.94 o 6 7 0 7.29 9.65 0.63 o 7 7 0 54.44 54.06 1.06 o -9 8 0 3.69 7.32 0.70 o -8 8 0 29.08 29.74 1.07 o -7 8 0 29.46 29.23 1.14 o -6 8 0 163.07 158.94 2.00 o -5 8 0 16.79 17.73 0.62 o -4 8 0 410.64 411.53 3.67 o -3 8 0 51.12 53.21 0.83 o -2 8 0 5.37 4.84 0.36 o -1 8 0 0.05 0.00 0.28 o 0 8 0 30.90 33.76 0.63 o 1 8 0 141.60 137.56 1.65 o 2 8 0 184.82 173.00 1.90 o 3 8 0 290.64 283.49 2.78 o 4 8 0 30.76 39.68 0.99 o 5 8 0 70.75 71.74 1.48 o 6 8 0 10.19 7.87 0.62 o -8 9 0 0.00 0.15 0.56 o -7 9 0 0.35 0.00 0.52 o -6 9 0 41.88 47.66 1.19 o -5 9 0 33.95 34.10 0.99 o -4 9 0 39.31 41.39 1.10 o -3 9 0 58.74 59.15 0.99 o -2 9 0 133.85 130.50 1.54 o -1 9 0 34.73 35.50 0.77 o 0 9 0 125.98 125.04 1.41 o 1 9 0 13.57 13.15 0.53 o 2 9 0 87.78 91.70 1.57 o 3 9 0 6.95 7.85 0.57 o 4 9 0 148.90 147.11 2.08 o 5 9 0 6.41 6.09 0.57 o -7 10 0 58.88 68.34 1.50 o -6 10 0 1.55 1.44 0.62 o -5 10 0 152.67 150.79 2.34 o -4 10 0 40.28 39.19 1.62 o -3 10 0 22.75 25.49 0.83 o -2 10 0 133.04 143.15 1.70 o -1 10 0 25.89 24.24 0.65 o 0 10 0 6.75 6.93 0.48 o 1 10 0 29.10 28.29 0.79 o 2 10 0 7.66 5.37 0.50 o 3 10 0 284.81 269.19 3.11 o -4 11 0 13.33 16.02 1.20 o -3 11 0 2.98 3.18 0.62 o -2 11 0 163.88 159.54 2.38 o -1 11 0 68.53 70.95 1.26 o -1 -10 1 120.83 122.25 1.88 o 0 -10 1 5.61 7.54 0.59 o 1 -10 1 132.49 130.11 1.58 o 2 -10 1 398.28 398.89 3.64 o 3 -10 1 28.15 32.81 0.93 o 4 -10 1 95.15 91.00 1.71 o 5 -10 1 0.78 1.09 0.57 o 6 -10 1 5.52 5.41 0.71 o -3 -9 1 11.25 13.34 0.84 o -2 -9 1 22.77 22.19 0.79 o -1 -9 1 73.60 74.95 1.21 o 0 -9 1 5.93 6.23 0.49 o 1 -9 1 70.90 72.68 1.07 o 2 -9 1 85.69 86.08 1.20 o 3 -9 1 216.79 210.43 2.17 o 4 -9 1 4.31 4.73 0.44 o 5 -9 1 5.99 7.01 0.58 o 6 -9 1 169.57 164.37 2.50 o 7 -9 1 44.52 46.86 1.33 o 8 -9 1 53.29 70.38 1.51 o -5 -8 1 0.66 0.19 0.55 o -4 -8 1 11.04 11.29 0.91 o -3 -8 1 47.59 46.75 0.91 o -2 -8 1 0.00 0.27 0.33 o -1 -8 1 40.65 39.99 0.79 o 0 -8 1 0.01 0.01 0.30 o 1 -8 1 159.42 167.37 1.72 o 2 -8 1 60.53 58.33 0.87 o 3 -8 1 455.81 452.26 3.73 o 4 -8 1 283.57 286.86 2.55 o 5 -8 1 190.00 195.37 2.07 o 6 -8 1 90.77 87.43 1.53 o 7 -8 1 2.53 1.51 0.54 o 8 -8 1 3.75 4.17 0.61 o 9 -8 1 5.76 6.88 0.71 o -6 -7 1 242.55 222.28 3.79 o -5 -7 1 46.86 40.53 0.96 o -4 -7 1 105.25 105.46 1.42 o -3 -7 1 116.00 123.52 1.45 o -2 -7 1 424.53 437.62 3.64 o -1 -7 1 150.82 148.17 1.53 o 0 -7 1 97.40 94.94 1.06 o 1 -7 1 24.67 28.42 0.61 o 2 -7 1 1.70 1.20 0.31 o 3 -7 1 87.33 87.68 0.97 o 4 -7 1 0.73 0.98 0.31 o 5 -7 1 158.81 163.99 1.54 o 6 -7 1 623.31 607.91 4.68 o 7 -7 1 0.07 0.00 0.34 o 8 -7 1 7.33 6.06 0.61 o 9 -7 1 31.20 34.37 1.08 o 10 -7 1 62.67 84.72 1.68 o -7 -6 1 126.21 114.29 1.87 o -6 -6 1 55.45 53.22 1.39 o -5 -6 1 2.76 2.39 0.39 o -4 -6 1 36.12 33.10 0.70 o -3 -6 1 56.28 52.47 0.75 o -2 -6 1 0.46 0.64 0.26 o -1 -6 1 14.25 16.28 0.43 o 0 -6 1 16.76 18.78 0.48 o 1 -6 1 6.48 5.93 0.36 o 2 -6 1 0.00 0.00 0.20 o 3 -6 1 0.05 0.44 0.22 o 4 -6 1 152.19 151.92 1.38 o 5 -6 1 858.53 849.71 6.29 o 6 -6 1 1.82 2.40 0.32 o 7 -6 1 208.78 201.24 1.85 o 8 -6 1 33.80 31.95 0.85 o 9 -6 1 27.12 26.75 0.94 o 10 -6 1 5.06 7.81 0.70 o 11 -6 1 8.33 11.08 1.03 o -8 -5 1 9.75 9.34 0.53 o -7 -5 1 153.52 144.44 1.99 o -6 -5 1 61.36 53.91 0.95 o -5 -5 1 450.57 436.90 3.49 o -4 -5 1 302.97 299.80 2.49 o -3 -5 1 374.28 386.28 2.91 o -2 -5 1 95.92 99.77 0.98 o -1 -5 1 0.82 1.10 0.23 o 0 -5 1 138.70 151.33 1.35 o 1 -5 1 513.67 521.96 4.74 o 2 -5 1 28.73 32.66 0.65 o 3 -5 1 1.50 1.81 0.25 o 4 -5 1 55.40 55.20 0.73 o 5 -5 1 338.57 318.27 2.49 o 6 -5 1 8.81 9.14 0.42 o 7 -5 1 22.27 21.14 0.55 o 8 -5 1 63.19 53.37 0.97 o 9 -5 1 14.47 18.22 0.74 o 10 -5 1 0.64 1.14 0.53 o 11 -5 1 0.04 0.71 0.60 o -9 -4 1 2.49 1.64 0.47 o -8 -4 1 6.85 7.32 0.58 o -7 -4 1 139.23 133.65 1.39 o -6 -4 1 397.44 398.87 3.40 o -5 -4 1 174.59 165.55 1.57 o -4 -4 1 17.91 15.29 0.49 o -3 -4 1 102.21 117.30 1.08 o -2 -4 1 22.01 21.17 0.41 o -1 -4 1 423.24 428.85 3.62 o 0 -4 1 95.76 108.57 1.04 o 1 -4 1 314.46 318.74 2.79 o 2 -4 1 358.59 365.09 2.83 o 3 -4 1 0.40 1.66 0.21 o 4 -4 1 240.63 241.95 1.93 o 5 -4 1 53.89 52.04 0.75 o 6 -4 1 450.86 451.13 3.45 o 7 -4 1 193.04 185.97 1.74 o 8 -4 1 52.22 41.70 0.71 o 9 -4 1 133.94 141.89 1.70 o 10 -4 1 164.83 162.21 1.91 o 11 -4 1 9.72 5.40 0.67 o -10 -3 1 12.11 18.91 0.77 o -9 -3 1 39.88 37.74 0.81 o -8 -3 1 78.66 79.31 1.33 o -7 -3 1 55.21 53.53 0.89 o -6 -3 1 0.87 0.58 0.32 o -5 -3 1 28.86 31.39 0.59 o -4 -3 1 269.70 270.66 2.34 o -3 -3 1 2406.11 2529.89 20.13 o -2 -3 1 232.89 246.48 2.04 o -1 -3 1 0.00 0.00 0.15 o 0 -3 1 1181.99 1175.17 9.50 o 1 -3 1 128.51 131.47 1.88 o 2 -3 1 53.68 57.10 0.62 o 3 -3 1 66.67 70.61 0.85 o 4 -3 1 9.37 9.93 0.35 o 5 -3 1 127.50 152.02 1.44 o 6 -3 1 166.65 172.17 1.74 o 7 -3 1 20.32 21.44 0.49 o 8 -3 1 10.48 10.05 0.40 o 9 -3 1 22.95 36.54 0.78 o 10 -3 1 57.34 59.78 1.21 o 11 -3 1 12.45 13.53 0.99 o 12 -3 1 30.47 36.15 1.24 o -10 -2 1 44.96 48.41 1.04 o -9 -2 1 84.04 82.23 1.14 o -8 -2 1 171.53 175.67 1.77 o -7 -2 1 8.21 9.49 0.40 o -6 -2 1 338.11 329.00 2.70 o -5 -2 1 36.36 37.94 0.69 o -4 -2 1 1440.51 1466.58 11.99 o -3 -2 1 20.65 25.57 0.44 o -2 -2 1 179.69 204.72 1.81 o -1 -2 1 0.00 0.49 0.22 o 0 -2 1 243.59 235.93 2.02 o 1 -2 1 5144.06 4898.64 35.85 o 2 -2 1 3569.13 3356.80 30.11 o 3 -2 1 15.08 14.11 0.34 o 4 -2 1 352.64 361.09 3.28 o 5 -2 1 214.00 218.02 2.17 o 6 -2 1 61.82 55.54 0.75 o 7 -2 1 380.13 391.46 2.87 o 8 -2 1 249.44 255.44 2.07 o 9 -2 1 162.28 155.60 1.59 o 10 -2 1 99.10 95.05 1.51 o 11 -2 1 27.25 27.82 0.98 o 12 -2 1 10.68 11.01 0.89 o -10 -1 1 71.22 78.50 1.41 o -9 -1 1 3.48 3.36 0.39 o -8 -1 1 173.64 173.81 1.73 o -7 -1 1 564.76 566.57 4.65 o -6 -1 1 25.71 29.57 0.58 o -5 -1 1 68.68 59.88 1.11 o -4 -1 1 368.14 381.46 3.92 o -3 -1 1 50.90 59.04 0.80 o -2 -1 1 143.37 152.70 1.49 o -1 -1 1 7860.09 7557.62 66.50 o 0 -1 1 1328.05 1254.83 14.18 o 1 -1 1 53.43 40.30 0.36 o 2 -1 1 2.49 5.46 0.20 o 3 -1 1 9.67 8.24 0.31 o 4 -1 1 837.87 847.56 9.24 o 5 -1 1 0.09 0.14 0.25 o 6 -1 1 5.56 9.86 0.53 o 7 -1 1 2.25 2.20 0.40 o 8 -1 1 479.51 461.74 3.86 o 9 -1 1 19.80 17.23 0.58 o 10 -1 1 240.06 253.13 3.06 o 11 -1 1 39.97 49.63 1.25 o 12 -1 1 8.27 7.24 0.78 o -11 0 1 2.52 1.86 0.68 o -10 0 1 3.33 3.24 0.56 o -9 0 1 19.56 19.39 0.66 o -8 0 1 152.11 147.11 1.64 o -7 0 1 3.65 4.02 0.37 o -6 0 1 265.81 277.76 2.75 o -5 0 1 108.34 102.21 1.42 o -4 0 1 31.34 32.09 0.68 o -3 0 1 660.28 681.48 6.09 o -2 0 1 527.49 497.42 4.44 o -1 0 1 1613.65 1478.53 12.16 o 0 0 1 1336.54 1209.86 24.11 o 1 0 1 493.29 466.60 3.64 o 2 0 1 66.15 59.10 0.65 o 3 0 1 21.56 17.42 0.55 o 4 0 1 379.48 371.33 3.53 o 5 0 1 539.96 545.68 6.12 o 6 0 1 18.27 17.18 0.49 o 7 0 1 23.71 21.13 0.63 o 8 0 1 142.46 141.20 1.58 o 9 0 1 22.57 25.71 0.73 o 10 0 1 99.90 100.76 1.66 o 11 0 1 0.32 0.00 0.50 o 12 0 1 2.46 2.81 0.86 o -11 1 1 8.80 6.74 0.84 o -10 1 1 41.20 42.92 1.11 o -9 1 1 89.40 78.51 1.32 o -8 1 1 1093.45 1085.20 8.51 o -7 1 1 20.40 15.23 0.54 o -6 1 1 1345.35 1388.61 11.24 o -5 1 1 287.90 355.58 3.80 o -4 1 1 60.02 49.79 0.86 o -3 1 1 522.23 478.85 8.31 o -2 1 1 1013.54 958.58 8.36 o -1 1 1 92.73 95.28 0.83 o 0 1 1 302.56 263.92 2.73 o 1 1 1 81.58 85.61 0.88 o 2 1 1 5514.23 5237.53 40.16 o 3 1 1 648.77 595.33 5.00 o 4 1 1 274.46 271.11 2.67 o 5 1 1 206.17 209.95 2.24 o 6 1 1 106.04 86.73 1.10 o 7 1 1 11.84 13.02 0.49 o 8 1 1 39.64 38.94 0.77 o 9 1 1 741.31 732.94 5.88 o 10 1 1 0.21 0.28 0.42 o 11 1 1 7.27 8.52 0.81 o -11 2 1 41.00 43.24 1.19 o -10 2 1 7.99 7.77 0.64 o -9 2 1 1.32 1.02 0.44 o -8 2 1 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