#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181066 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214622.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_2214622_Fobs loop_ _publ_author_name 'Chang, Jian-Guo' 'Qiu, Lin-Lin' 'Zhao, Dong-Feng' 'He, Guo-Fang' _publ_section_title ; (2-Hydroxy-5-methylphenyl)(phenyl)methanone ; _journal_coeditor_code DN2217 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3517 _journal_volume 63 _journal_year 2007 _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 105.745 _cell_angle_gamma 90.000 _cell_length_a 15.9176 _cell_length_b 5.8509 _cell_length_c 12.1429 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8414 _cod_data_source_file dn2217Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061101me in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.97 _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 0 302.64 -0.12 0.08 o 2 0 0 5800.29 5880.00 112.30 o 3 0 0 149.03 131.63 2.08 o 4 0 0 5937.90 5898.89 77.83 o 5 0 0 35.86 34.91 1.24 o 6 0 0 274.14 253.15 4.05 o 7 0 0 364.86 367.12 4.31 o 8 0 0 538.59 548.58 5.97 o 9 0 0 1330.32 1336.44 12.19 o 10 0 0 747.95 765.39 8.51 o 11 0 0 3.61 5.31 0.98 o 12 0 0 138.02 155.36 3.20 o 13 0 0 52.63 52.64 2.03 o 14 0 0 12.43 13.66 1.49 o 15 0 0 0.23 0.96 0.92 o 16 0 0 9.47 9.49 1.40 o 17 0 0 1.99 3.14 1.30 o 18 0 0 5.05 4.51 1.31 o 1 1 0 4595.12 4673.55 36.27 o 2 1 0 858.19 790.47 6.05 o 3 1 0 61.91 51.37 1.04 o 4 1 0 5944.40 6204.92 42.21 o 5 1 0 3.18 3.16 0.42 o 6 1 0 341.54 336.51 2.75 o 7 1 0 16.15 15.00 0.60 o 8 1 0 0.98 2.80 0.36 o 9 1 0 3.14 1.20 0.36 o 10 1 0 60.83 64.81 1.56 o 11 1 0 0.79 0.32 0.38 o 12 1 0 78.68 78.67 1.76 o 13 1 0 77.85 74.90 1.79 o 14 1 0 22.09 20.16 1.17 o 15 1 0 12.70 14.34 1.09 o 16 1 0 0.47 -0.76 0.58 o 17 1 0 0.06 0.38 0.70 o 18 1 0 3.25 3.19 1.01 o 0 2 0 868.92 823.87 9.48 o 1 2 0 96.85 92.17 1.46 o 2 2 0 634.67 630.25 6.01 o 3 2 0 295.27 280.52 3.28 o 4 2 0 109.98 139.98 2.11 o 5 2 0 2.04 1.63 0.29 o 6 2 0 67.02 76.29 1.34 o 7 2 0 37.86 33.31 1.13 o 8 2 0 15.73 21.36 0.88 o 9 2 0 2.49 2.68 0.45 o 10 2 0 80.80 79.94 1.67 o 11 2 0 1.09 0.84 0.43 o 12 2 0 20.40 19.80 1.09 o 13 2 0 16.08 15.88 1.05 o 14 2 0 2.67 2.63 0.64 o 15 2 0 9.78 11.87 1.04 o 16 2 0 5.86 5.31 0.89 o 17 2 0 4.07 5.74 0.95 o 1 3 0 3.08 3.36 0.43 o 2 3 0 25.73 33.10 0.85 o 3 3 0 97.69 101.78 1.61 o 4 3 0 0.46 0.10 0.23 o 5 3 0 0.26 0.19 0.29 o 6 3 0 90.86 104.18 1.76 o 7 3 0 6.16 5.35 0.54 o 8 3 0 57.53 56.30 1.39 o 9 3 0 122.19 131.46 2.21 o 10 3 0 261.39 260.29 3.35 o 11 3 0 0.01 -0.51 0.45 o 12 3 0 50.13 49.99 1.66 o 13 3 0 20.14 22.79 1.28 o 14 3 0 0.26 -0.26 0.58 o 15 3 0 4.68 2.83 0.81 o 16 3 0 3.56 3.49 0.90 o 0 4 0 22.99 23.22 1.27 o 1 4 0 152.75 158.48 2.17 o 2 4 0 44.42 49.11 1.29 o 3 4 0 211.00 205.42 2.68 o 4 4 0 1.36 1.65 0.44 o 5 4 0 5.58 7.39 0.73 o 6 4 0 186.18 173.29 2.58 o 7 4 0 128.19 135.68 2.69 o 8 4 0 62.55 61.91 1.64 o 9 4 0 78.17 81.69 2.64 o 10 4 0 1.52 1.63 0.59 o 11 4 0 1.16 1.09 0.64 o 12 4 0 0.72 1.42 0.66 o 13 4 0 9.30 8.42 1.03 o 14 4 0 10.00 11.31 1.37 o 1 5 0 17.58 18.91 1.24 o 2 5 0 21.70 21.93 1.12 o 3 5 0 69.32 73.96 1.77 o 4 5 0 21.32 21.59 1.15 o 5 5 0 121.08 118.66 2.44 o 6 5 0 11.42 12.42 1.16 o 7 5 0 6.77 8.69 0.86 o 8 5 0 62.44 70.79 1.98 o 9 5 0 25.20 26.43 1.39 o 10 5 0 0.66 0.65 0.71 o 11 5 0 1.79 1.28 0.83 o 12 5 0 8.05 7.66 1.16 o 0 6 0 2.27 3.22 1.53 o 1 6 0 0.05 0.64 1.14 o 2 6 0 0.14 0.42 0.87 o 3 6 0 9.57 10.37 1.35 o 4 6 0 36.67 38.36 2.28 o 5 6 0 9.28 7.08 1.24 o 6 6 0 18.65 17.61 1.74 o 7 6 0 53.25 56.46 2.77 o 8 6 0 43.93 44.31 2.97 o 9 6 0 0.00 0.67 1.06 o -18 1 1 29.86 29.40 1.75 o -17 1 1 14.96 12.30 1.34 o -16 1 1 23.37 22.63 1.60 o -15 1 1 4.74 4.64 0.74 o -14 1 1 3.60 3.47 0.64 o -13 1 1 187.49 191.13 2.86 o -12 1 1 12.17 11.71 0.99 o -11 1 1 91.15 94.68 1.65 o -10 1 1 3.44 3.49 0.44 o -9 1 1 201.76 199.22 2.26 o -8 1 1 738.70 749.06 5.30 o -7 1 1 5.94 4.45 0.37 o -6 1 1 79.21 65.84 1.16 o -5 1 1 4249.73 4206.29 31.82 o -4 1 1 12990.03 13516.91 98.45 o -3 1 1 6613.83 6765.13 49.77 o -2 1 1 2417.30 2431.10 16.89 o -1 1 1 414.88 417.13 3.41 o 0 1 1 0.01 -0.20 0.14 o 1 1 1 1317.39 1260.22 14.68 o 2 1 1 787.00 756.16 5.86 o 3 1 1 1.64 0.30 0.18 o 4 1 1 366.26 357.64 3.35 o 5 1 1 129.43 134.99 1.83 o 6 1 1 1108.92 1158.95 7.23 o 7 1 1 256.16 277.73 2.59 o 8 1 1 301.94 295.64 3.36 o 9 1 1 22.94 27.52 0.90 o 10 1 1 4.32 5.12 0.51 o 11 1 1 0.03 0.52 0.38 o 12 1 1 0.97 2.02 0.52 o 13 1 1 13.44 15.64 1.01 o 14 1 1 108.49 106.92 2.29 o 15 1 1 40.17 41.79 1.66 o 16 1 1 16.43 16.01 1.27 o 17 1 1 28.21 30.19 1.74 o -17 2 1 33.91 35.29 1.74 o -16 2 1 15.05 15.44 1.18 o -15 2 1 0.73 -0.33 0.56 o -14 2 1 7.54 6.63 0.81 o -13 2 1 5.53 5.12 0.72 o -12 2 1 2.28 1.46 0.51 o -11 2 1 0.44 -0.15 0.37 o -10 2 1 48.57 45.64 1.30 o -9 2 1 6.52 3.76 0.60 o -8 2 1 133.75 135.05 1.73 o -7 2 1 32.37 28.63 0.82 o -6 2 1 164.09 172.12 1.85 o -5 2 1 893.36 925.70 6.72 o -4 2 1 0.23 0.10 0.22 o -3 2 1 15.08 19.23 0.81 o -2 2 1 316.16 303.30 3.11 o -1 2 1 449.73 442.29 4.10 o 0 2 1 148.59 158.37 2.02 o 1 2 1 20.39 21.55 0.71 o 2 2 1 8.12 9.13 0.53 o 3 2 1 87.40 97.17 1.41 o 4 2 1 1.41 1.36 0.31 o 5 2 1 238.60 265.19 2.83 o 6 2 1 0.25 0.08 0.31 o 7 2 1 29.31 28.90 1.10 o 8 2 1 17.18 12.70 0.79 o 9 2 1 201.27 199.06 2.65 o 10 2 1 0.45 0.55 0.39 o 11 2 1 105.79 109.83 2.14 o 12 2 1 33.50 36.89 1.42 o 13 2 1 16.72 14.91 1.16 o 14 2 1 3.20 2.84 0.68 o 15 2 1 75.67 72.93 2.14 o 16 2 1 47.59 46.38 2.02 o 17 2 1 0.09 -0.09 0.76 o -16 3 1 0.03 -0.12 0.76 o -15 3 1 9.22 9.85 1.21 o -14 3 1 43.55 39.16 1.64 o -13 3 1 23.00 25.53 1.32 o -12 3 1 7.42 8.02 0.83 o -11 3 1 11.17 14.94 0.98 o -10 3 1 202.57 204.95 2.89 o -9 3 1 59.95 60.54 1.49 o -8 3 1 31.31 30.47 1.10 o -7 3 1 44.45 52.07 1.38 o -6 3 1 17.69 16.82 0.87 o -5 3 1 2.58 1.98 0.33 o -4 3 1 56.29 47.92 1.27 o -3 3 1 305.67 353.59 3.28 o -2 3 1 33.98 26.69 0.83 o -1 3 1 15.68 15.79 0.69 o 0 3 1 463.36 523.64 4.29 o 1 3 1 20.39 26.37 0.84 o 2 3 1 479.07 504.63 4.54 o 3 3 1 388.80 410.90 3.63 o 4 3 1 34.47 37.04 1.55 o 5 3 1 134.97 120.54 2.00 o 6 3 1 102.40 119.83 2.03 o 7 3 1 35.62 31.77 1.15 o 8 3 1 7.70 9.31 0.76 o 9 3 1 4.58 3.57 0.58 o 10 3 1 90.71 86.33 2.40 o 11 3 1 0.02 -0.44 0.45 o 12 3 1 22.05 20.21 1.27 o 13 3 1 5.49 5.61 0.79 o 14 3 1 3.12 2.34 0.71 o 15 3 1 5.10 3.82 0.84 o 16 3 1 0.35 0.72 0.77 o -15 4 1 1.82 1.44 0.82 o -14 4 1 8.01 6.14 0.93 o -13 4 1 116.69 114.41 3.26 o -12 4 1 5.89 5.82 0.84 o -11 4 1 0.00 -0.74 0.51 o -10 4 1 23.23 21.61 1.19 o -9 4 1 197.16 193.32 2.91 o -8 4 1 71.00 71.33 1.69 o -7 4 1 8.61 6.75 0.75 o -6 4 1 194.41 197.43 2.72 o -5 4 1 83.24 89.07 1.74 o -4 4 1 7.59 8.56 0.67 o -3 4 1 38.46 39.37 1.10 o -2 4 1 15.26 15.98 0.96 o -1 4 1 17.38 18.30 0.83 o 0 4 1 0.08 0.93 0.34 o 1 4 1 71.26 91.83 1.60 o 2 4 1 39.12 41.63 1.12 o 3 4 1 36.36 37.90 1.21 o 4 4 1 173.42 181.09 2.56 o 5 4 1 63.67 56.35 1.46 o 6 4 1 250.49 255.00 3.23 o 7 4 1 130.63 121.43 2.36 o 8 4 1 33.97 34.71 1.34 o 9 4 1 15.22 12.25 0.94 o 10 4 1 65.41 62.39 1.98 o 11 4 1 25.50 24.16 1.46 o 12 4 1 1.92 1.39 0.68 o 13 4 1 0.01 1.32 0.70 o 14 4 1 8.18 5.52 0.96 o -12 5 1 7.36 5.25 1.01 o -11 5 1 4.45 1.89 0.84 o -10 5 1 1.39 1.41 0.72 o -9 5 1 5.30 5.11 0.85 o -8 5 1 0.69 1.00 0.64 o -7 5 1 120.48 127.53 2.83 o -6 5 1 9.45 6.44 0.90 o -5 5 1 115.24 119.65 2.65 o -4 5 1 34.60 33.48 1.56 o -3 5 1 0.43 0.26 0.57 o -2 5 1 46.52 47.09 1.73 o -1 5 1 35.73 36.46 2.06 o 0 5 1 19.52 22.14 1.30 o 1 5 1 9.82 7.63 0.87 o 2 5 1 6.06 5.43 1.36 o 3 5 1 521.67 551.98 6.26 o 4 5 1 2.98 4.42 0.81 o 5 5 1 199.12 210.54 3.62 o 6 5 1 30.54 26.17 1.51 o 7 5 1 14.54 10.29 1.06 o 8 5 1 2.02 1.36 0.68 o 9 5 1 0.05 -0.29 0.63 o 10 5 1 8.43 5.90 0.99 o 11 5 1 14.85 12.53 1.30 o 12 5 1 9.95 12.26 1.74 o -9 6 1 2.95 0.99 1.55 o -8 6 1 1.25 -0.25 1.40 o -7 6 1 8.50 11.59 1.74 o -6 6 1 8.81 7.24 1.47 o -5 6 1 10.91 13.20 1.58 o -4 6 1 5.59 6.24 1.38 o -3 6 1 1.59 2.29 1.01 o -2 6 1 0.66 -0.35 1.11 o -1 6 1 55.39 59.65 3.05 o 0 6 1 2.08 1.93 0.96 o 1 6 1 10.72 14.32 1.66 o 2 6 1 39.16 38.12 2.23 o 3 6 1 22.41 23.79 1.89 o 4 6 1 2.40 1.25 0.94 o 5 6 1 16.54 21.46 2.23 o 6 6 1 54.71 56.95 2.48 o 7 6 1 7.05 4.49 1.16 o 8 6 1 0.02 1.00 1.11 o -18 0 2 4.99 5.97 1.41 o -17 0 2 0.05 -0.56 0.86 o -16 0 2 4.09 2.31 1.00 o -15 0 2 0.21 -0.44 0.75 o -14 0 2 2.93 3.79 0.88 o -13 0 2 188.72 184.83 3.60 o -12 0 2 109.48 115.84 4.08 o -11 0 2 42.92 45.33 1.65 o -10 0 2 61.37 56.59 2.05 o -9 0 2 8.10 9.01 0.80 o -8 0 2 124.68 134.85 2.65 o -7 0 2 1020.54 985.61 10.03 o -6 0 2 32.24 32.58 1.26 o -5 0 2 6562.27 6651.00 63.63 o -4 0 2 12887.89 13419.45 170.18 o -3 0 2 1978.28 1946.61 19.31 o -2 0 2 7507.17 8003.63 75.98 o -1 0 2 32.31 30.47 0.75 o 0 0 2 2.99 4.24 0.42 o 1 0 2 7652.23 7930.21 123.02 o 2 0 2 146.86 129.27 2.15 o 3 0 2 1184.49 1103.00 11.75 o 4 0 2 537.95 556.76 6.88 o 5 0 2 17.49 15.56 0.99 o 6 0 2 7.56 8.58 0.68 o 7 0 2 0.92 0.94 0.39 o 8 0 2 423.77 393.87 4.94 o 9 0 2 552.53 547.86 6.42 o 10 0 2 762.10 771.73 10.11 o 11 0 2 10.80 10.86 1.30 o 12 0 2 0.53 0.49 0.53 o 13 0 2 27.56 29.47 1.98 o 14 0 2 0.08 0.68 1.07 o 15 0 2 25.91 26.26 2.13 o 16 0 2 0.04 1.21 0.96 o 17 0 2 37.81 35.89 2.69 o -18 1 2 0.07 0.54 0.73 o -17 1 2 18.12 16.87 1.20 o -16 1 2 2.83 1.49 0.82 o -15 1 2 0.16 -0.48 0.48 o -14 1 2 3.15 3.25 0.59 o -13 1 2 40.22 44.10 1.43 o -12 1 2 8.61 8.60 0.66 o -11 1 2 1.23 0.89 0.36 o -10 1 2 1.09 1.17 0.34 o -9 1 2 145.00 141.08 1.84 o -8 1 2 340.81 354.06 3.24 o -7 1 2 763.68 709.43 5.21 o -6 1 2 185.33 172.44 2.11 o -5 1 2 1306.88 1265.77 9.64 o -4 1 2 390.05 394.91 3.60 o -3 1 2 11304.04 11751.43 81.31 o -2 1 2 37.57 39.59 1.35 o -1 1 2 589.04 574.42 5.10 o 0 1 2 436.63 428.49 4.01 o 1 1 2 461.00 471.65 4.39 o 2 1 2 205.64 177.80 1.95 o 3 1 2 275.16 262.60 2.67 o 4 1 2 1187.12 1229.67 9.44 o 5 1 2 7.69 11.29 0.51 o 6 1 2 980.51 1038.23 6.71 o 7 1 2 14.30 11.12 0.57 o 8 1 2 143.31 138.84 1.85 o 9 1 2 14.96 16.32 0.76 o 10 1 2 4.29 4.87 0.56 o 11 1 2 0.01 -0.04 0.37 o 12 1 2 4.41 4.16 0.62 o 13 1 2 0.82 1.69 0.58 o 14 1 2 4.79 5.13 0.76 o 15 1 2 38.91 40.21 1.79 o 16 1 2 38.74 37.51 1.85 o 17 1 2 10.44 10.55 1.28 o -17 2 2 47.33 47.50 1.89 o -16 2 2 57.93 60.29 1.97 o -15 2 2 10.12 13.28 1.07 o -14 2 2 29.85 28.11 1.56 o -13 2 2 97.24 103.83 2.12 o -12 2 2 14.70 13.47 0.91 o -11 2 2 107.41 107.17 1.98 o -10 2 2 3.70 3.64 0.52 o -9 2 2 308.94 294.57 3.20 o -8 2 2 132.80 124.92 1.88 o -7 2 2 3105.46 3223.30 19.26 o -6 2 2 88.72 101.60 1.97 o -5 2 2 33.79 36.97 0.91 o -4 2 2 589.69 662.86 5.11 o -3 2 2 324.49 347.13 3.26 o -2 2 2 48.74 42.35 1.14 o -1 2 2 106.74 94.98 2.44 o 0 2 2 849.81 808.15 16.15 o 1 2 2 125.39 125.75 1.99 o 2 2 2 32.93 32.38 0.87 o 3 2 2 198.14 208.47 2.19 o 4 2 2 2.14 2.31 0.34 o 5 2 2 428.59 473.19 4.26 o 6 2 2 531.11 505.07 4.31 o 7 2 2 133.75 130.79 1.95 o 8 2 2 2.21 3.14 0.50 o 9 2 2 145.81 147.43 2.28 o 10 2 2 0.27 -0.15 0.40 o 11 2 2 21.46 19.99 1.07 o 12 2 2 129.19 128.48 2.42 o 13 2 2 0.01 -0.74 0.49 o 14 2 2 21.70 24.29 1.35 o 15 2 2 17.34 19.47 1.33 o 16 2 2 116.23 119.99 2.78 o -16 3 2 0.03 0.12 0.68 o -15 3 2 6.51 9.79 1.04 o -14 3 2 13.71 14.69 1.13 o -13 3 2 18.73 17.94 1.15 o -12 3 2 128.12 137.75 2.50 o -11 3 2 0.83 1.61 0.58 o -10 3 2 213.55 206.17 2.87 o -9 3 2 122.49 120.84 2.16 o -8 3 2 6.87 7.08 0.63 o -7 3 2 5.73 7.34 0.75 o -6 3 2 11.41 12.09 0.61 o -5 3 2 3.26 4.34 0.41 o -4 3 2 9.79 8.91 0.56 o -3 3 2 4.04 4.92 0.49 o -2 3 2 831.89 874.96 6.71 o -1 3 2 8.24 11.06 0.64 o 0 3 2 625.32 673.88 5.50 o 1 3 2 2.11 3.52 0.41 o 2 3 2 103.14 94.48 1.66 o 3 3 2 52.88 55.23 1.14 o 4 3 2 20.84 24.40 1.18 o 5 3 2 13.62 12.42 0.74 o 6 3 2 40.45 40.23 1.33 o 7 3 2 6.91 9.62 0.70 o 8 3 2 2.62 4.05 0.54 o 9 3 2 3.45 3.67 0.59 o 10 3 2 219.72 215.94 3.47 o 11 3 2 5.96 6.92 0.76 o 12 3 2 8.92 5.62 0.73 o 13 3 2 0.69 1.71 0.66 o 14 3 2 0.03 0.17 0.60 o 15 3 2 0.38 0.81 0.75 o -15 4 2 2.30 1.89 0.88 o -14 4 2 0.14 -0.67 0.74 o -13 4 2 5.18 4.47 0.85 o -12 4 2 4.94 7.22 0.87 o -11 4 2 7.28 7.46 0.85 o -10 4 2 28.09 28.44 1.38 o -9 4 2 2.02 1.94 0.57 o -8 4 2 143.49 128.57 2.24 o -7 4 2 14.09 13.09 0.93 o -6 4 2 246.95 241.46 3.01 o -5 4 2 37.61 41.52 1.74 o -4 4 2 16.37 18.29 0.82 o -3 4 2 159.94 155.63 2.53 o -2 4 2 474.21 471.40 4.76 o -1 4 2 202.42 220.91 2.73 o 0 4 2 33.09 37.43 1.15 o 1 4 2 296.36 307.64 3.35 o 2 4 2 51.97 57.56 1.49 o 3 4 2 0.43 0.52 0.41 o 4 4 2 14.64 12.93 0.89 o 5 4 2 2.06 1.58 0.51 o 6 4 2 58.01 65.12 2.17 o 7 4 2 2.58 2.03 0.60 o 8 4 2 0.12 -0.44 0.45 o 9 4 2 1.85 1.18 0.59 o 10 4 2 3.51 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