#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181122 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220130.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_2220130_Fobs loop_ _publ_author_name 'Huang, Xianqiang' 'Xin, Feng' 'Shi, Qiu-Lan' 'Wang, Yong' 'Wei, Guo-Dong' _publ_section_title ; 1,5-Bis(4-chlorophenyl)-3-(2-thienyl)pentane-1,5-dione ; _journal_coeditor_code CV2468 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2454 _journal_volume 64 _journal_year 2008 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1484 _cell_length_b 14.1277 _cell_length_c 19.3713 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file cv2468Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060808e in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.04 _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' 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 -22 47.86 3.94 40.26 o 1 1 -22 12.32 -13.08 29.87 o 2 1 -22 1.96 -34.76 36.43 o 1 2 -22 36.73 -11.94 31.42 o 2 2 -22 7.36 -8.97 28.76 o 1 3 -22 4.17 -27.66 33.09 o 2 3 -22 5.73 -32.61 30.55 o 0 4 -22 89.89 125.22 54.54 o 1 4 -22 4.87 -10.09 36.85 o 2 0 -21 46.34 55.26 45.64 o 1 1 -21 10.72 -7.75 25.24 o 2 1 -21 22.06 38.71 28.36 o 3 1 -21 4.34 -24.33 29.29 o 1 2 -21 39.03 -10.75 31.96 o 2 2 -21 1.43 -38.01 43.68 o 3 2 -21 7.16 20.50 30.11 o 0 3 -21 6.54 21.92 35.54 o 1 3 -21 12.53 -10.51 30.94 o 2 3 -21 14.34 16.99 33.33 o 3 3 -21 16.53 -8.27 28.50 o 1 4 -21 16.25 -24.13 31.48 o 2 4 -21 2.78 -2.03 38.89 o 1 5 -21 12.52 24.67 39.36 o 2 5 -21 38.13 36.50 42.77 o 1 6 -21 13.62 45.46 63.20 o 2 0 -20 1.54 -1.31 38.53 o 4 0 -20 41.13 136.97 64.69 o 1 1 -20 36.06 -17.52 21.23 o 2 1 -20 31.19 25.65 28.11 o 3 1 -20 19.52 -37.94 25.29 o 4 1 -20 20.86 -21.02 30.72 o 0 2 -20 2.30 -16.79 27.42 o 1 2 -20 24.44 58.36 41.40 o 2 2 -20 13.49 21.77 27.02 o 3 2 -20 38.99 69.64 33.15 o 4 2 -20 19.99 9.17 54.39 o 1 3 -20 63.90 84.17 41.88 o 2 3 -20 31.00 92.45 33.75 o 3 3 -20 40.46 9.23 28.97 o 0 4 -20 50.70 67.45 38.41 o 1 4 -20 8.62 -21.27 31.84 o 2 4 -20 20.12 -16.85 31.90 o 3 4 -20 2.00 4.91 27.37 o 1 5 -20 18.64 22.07 28.31 o 2 5 -20 22.70 -50.88 33.92 o 3 5 -20 2.76 -41.64 27.76 o 1 6 -20 18.20 -16.31 28.53 o 2 6 -20 6.45 -36.77 61.51 o 1 7 -20 18.13 -63.54 43.60 o 2 7 -20 6.55 2.45 35.50 o 0 8 -20 4.73 -7.17 51.85 o 1 8 -20 28.98 77.18 61.47 o 2 0 -19 82.96 97.20 48.57 o 4 0 -19 24.86 44.74 45.28 o 0 1 -19 84.33 85.31 43.43 o 1 1 -19 26.15 30.54 24.71 o 2 1 -19 98.04 41.75 97.53 o 3 1 -19 15.29 44.51 32.20 o 4 1 -19 11.06 -24.15 35.33 o 1 2 -19 10.59 -26.61 19.53 o 2 2 -19 12.94 9.47 22.71 o 3 2 -19 9.09 3.42 28.40 o 4 2 -19 12.97 -40.77 27.18 o 0 3 -19 31.71 0.84 26.10 o 1 3 -19 21.22 28.25 35.06 o 2 3 -19 0.66 -32.33 21.56 o 3 3 -19 34.22 -23.88 27.82 o 4 3 -19 15.71 -31.17 27.55 o 1 4 -19 23.05 -20.33 35.81 o 2 4 -19 35.35 -11.85 25.02 o 3 4 -19 25.96 19.32 28.42 o 4 4 -19 26.26 -15.99 55.64 o 0 5 -19 82.82 44.93 36.80 o 1 5 -19 10.92 19.48 47.25 o 2 5 -19 29.95 26.46 37.75 o 3 5 -19 8.09 -39.87 29.11 o 4 5 -19 6.03 -0.48 27.61 o 1 6 -19 6.02 -15.70 25.62 o 2 6 -19 16.03 11.51 27.30 o 3 6 -19 18.26 16.31 39.72 o 0 7 -19 19.47 -66.77 45.81 o 1 7 -19 50.53 -47.25 44.27 o 2 7 -19 1.76 -20.63 29.55 o 3 7 -19 3.89 7.14 39.48 o 1 8 -19 1.69 -12.24 53.70 o 2 8 -19 24.59 46.65 33.82 o 0 9 -19 22.03 53.70 53.04 o 1 9 -19 10.91 28.31 54.42 o 0 0 -18 453.17 386.53 154.97 o 2 0 -18 40.74 -28.61 27.30 o 4 0 -18 0.17 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25.10 45.14 24.92 o 4 2 -16 16.60 -31.93 21.29 o 5 2 -16 9.43 -31.42 27.90 o 6 2 -16 4.37 -47.97 33.33 o 1 3 -16 71.01 78.60 22.13 o 2 3 -16 206.48 258.39 53.10 o 3 3 -16 15.26 19.53 23.85 o 4 3 -16 6.80 -15.92 25.56 o 5 3 -16 34.50 92.74 46.86 o 0 4 -16 963.34 878.87 160.61 o 1 4 -16 65.77 52.52 23.38 o 2 4 -16 241.90 279.69 45.64 o 3 4 -16 8.88 -24.28 26.37 o 4 4 -16 5.49 2.21 24.96 o 5 4 -16 1.53 -39.25 26.17 o 1 5 -16 65.43 69.79 19.46 o 2 5 -16 107.64 98.10 30.70 o 3 5 -16 12.81 0.00 22.66 o 4 5 -16 35.25 2.22 25.06 o 5 5 -16 12.27 -7.35 67.79 o 0 6 -16 336.46 470.99 91.08 o 1 6 -16 41.83 1.05 19.03 o 2 6 -16 18.58 -32.84 38.16 o 3 6 -16 13.80 23.59 21.27 o 4 6 -16 3.06 -34.29 22.86 o 5 6 -16 6.79 -30.30 26.45 o 1 7 -16 326.94 451.61 105.17 o 2 7 -16 21.22 -5.89 26.54 o 3 7 -16 22.43 -52.22 46.79 o 4 7 -16 6.67 -19.08 24.58 o 0 8 -16 197.71 288.08 91.37 o 1 8 -16 10.74 -9.40 24.79 o 2 8 -16 53.04 64.73 27.18 o 3 8 -16 4.20 4.70 28.79 o 4 8 -16 0.53 -3.45 34.81 o 1 9 -16 5.64 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8.75 40.47 28.70 o 2 11 -14 14.87 24.24 27.98 o 3 11 -14 4.09 -11.34 23.60 o 0 12 -14 19.65 -50.36 36.79 o 1 12 -14 23.72 16.29 31.64 o 2 12 -14 25.62 76.26 35.98 o 1 13 -14 1.06 22.46 32.68 o 2 0 -13 1093.35 1121.82 275.01 o 4 0 -13 163.04 240.69 71.05 o 6 0 -13 25.08 -12.36 38.41 o 0 1 -13 108.05 114.87 23.78 o 1 1 -13 16.41 -0.29 11.12 o 2 1 -13 346.04 376.99 82.99 o 3 1 -13 209.58 282.81 55.07 o 4 1 -13 312.79 298.51 91.54 o 5 1 -13 71.83 118.10 61.89 o 6 1 -13 44.84 62.79 36.18 o 7 1 -13 2.65 -13.51 31.80 o 1 2 -13 661.28 667.30 75.61 o 2 2 -13 56.12 36.80 24.10 o 3 2 -13 160.09 139.76 40.20 o 4 2 -13 49.15 23.05 22.92 o 5 2 -13 118.97 119.09 38.53 o 6 2 -13 6.49 -39.08 26.06 o 0 3 -13 192.06 305.63 56.89 o 1 3 -13 92.33 100.02 16.69 o 2 3 -13 31.35 -7.19 12.39 o 3 3 -13 577.64 700.04 127.95 o 4 3 -13 303.33 355.09 73.67 o 5 3 -13 85.24 53.43 38.44 o 6 3 -13 6.43 -38.03 25.36 o 1 4 -13 57.91 46.15 12.40 o 2 4 -13 335.61 451.84 60.15 o 3 4 -13 147.48 162.09 40.43 o 4 4 -13 16.06 46.71 23.69 o 5 4 -13 0.99 -26.91 23.59 o 6 4 -13 20.43 -25.15 26.16 o 0 5 -13 4.22 -9.51 14.09 o 1 5 -13 25.15 39.15 13.27 o 2 5 -13 308.89 402.68 51.94 o 3 5 -13 68.32 34.74 28.99 o 4 5 -13 158.71 221.77 74.30 o 5 5 -13 10.68 -8.90 26.77 o 6 5 -13 2.25 49.91 29.44 o 1 6 -13 224.55 254.55 39.96 o 2 6 -13 142.08 222.71 43.49 o 3 6 -13 3.78 -13.24 13.09 o 4 6 -13 4.73 -11.84 22.49 o 5 6 -13 81.64 51.91 42.56 o 6 6 -13 0.49 0.44 28.94 o 0 7 -13 288.82 324.66 63.13 o 1 7 -13 11.52 21.62 16.63 o 2 7 -13 174.19 299.43 77.53 o 3 7 -13 152.11 168.15 30.08 o 4 7 -13 55.96 56.84 22.37 o 5 7 -13 14.04 31.69 34.05 o 6 7 -13 0.01 123.71 65.89 o 1 8 -13 26.60 25.11 18.02 o 2 8 -13 244.48 312.06 55.59 o 3 8 -13 47.99 70.87 24.53 o 4 8 -13 15.39 10.70 20.08 o 5 8 -13 10.13 -3.64 46.17 o 0 9 -13 133.15 132.82 52.58 o 1 9 -13 11.09 -8.19 16.87 o 2 9 -13 167.61 182.70 37.86 o 3 9 -13 13.24 22.23 20.27 o 4 9 -13 12.97 -8.26 31.72 o 5 9 -13 3.01 -11.53 33.05 o 1 10 -13 0.22 11.49 24.95 o 2 10 -13 14.89 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