#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208881.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_2208881_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Yathirajan, H. S.' 'Sarojini, B. K.' 'Narayana, B.' 'Vijaya Raj, K. K.' _publ_section_title ; 1,5-Bis(4-chlorophenyl)penta-1,4-dien-3-one ; _journal_coeditor_code FL2017 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1973 _journal_page_last o1975 _journal_volume 62 _journal_year 2006 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 24.5086 _cell_length_b 4.9846 _cell_length_c 5.8103 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.6962 _[local]_cod_data_source_file fl2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy43 in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.93 _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' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -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 2 0 0 95.79 33.78 0.46 o 4 0 0 404.31 330.86 4.03 o 6 0 0 672.37 652.98 7.83 o 8 0 0 722.99 727.07 8.63 o 10 0 0 2825.88 2518.88 33.71 o 12 0 0 25.32 34.37 0.58 o 14 0 0 131.51 105.47 1.54 o 16 0 0 54.32 45.78 0.77 o 18 0 0 11.86 13.51 0.44 o 20 0 0 47.42 63.40 1.34 o 22 0 0 50.85 41.70 1.73 o 24 0 0 137.01 119.22 3.73 o 26 0 0 0.83 0.89 1.00 o 28 0 0 1.72 3.29 1.12 o 30 0 0 1.86 1.55 1.10 o 32 0 0 0.36 -1.05 1.05 o 1 1 0 67.30 78.64 1.12 o 2 1 0 550.78 734.66 8.25 o 3 1 0 3.74 2.15 0.23 o 4 1 0 606.27 693.12 10.41 o 5 1 0 9202.24 9852.11 135.24 o 6 1 0 3822.12 4226.96 79.90 o 7 1 0 6.89 8.46 0.71 o 8 1 0 462.00 358.48 3.84 o 9 1 0 521.00 465.00 8.84 o 10 1 0 232.10 252.23 3.09 o 11 1 0 1.57 4.04 0.30 o 12 1 0 63.94 64.35 0.75 o 13 1 0 88.38 87.83 1.19 o 14 1 0 104.12 138.15 1.79 o 15 1 0 367.74 337.43 4.10 o 16 1 0 380.67 307.68 3.77 o 17 1 0 0.04 0.88 0.47 o 18 1 0 130.71 141.78 1.87 o 19 1 0 73.20 69.31 1.19 o 20 1 0 4.73 5.61 0.32 o 21 1 0 19.72 19.14 0.61 o 22 1 0 3.41 5.42 0.65 o 23 1 0 16.04 18.59 0.61 o 24 1 0 11.50 7.76 0.64 o 25 1 0 18.07 19.63 0.97 o 26 1 0 0.70 -0.20 0.62 o 27 1 0 2.23 2.29 0.75 o 28 1 0 9.39 10.48 0.81 o 29 1 0 19.73 16.52 0.96 o 30 1 0 12.28 15.06 1.30 o 31 1 0 0.01 0.57 0.76 o 32 1 0 0.64 -0.69 0.78 o 33 1 0 0.07 0.14 0.84 o 0 2 0 3.78 9.40 1.59 o 1 2 0 929.40 1048.80 12.04 o 2 2 0 76.98 56.63 1.05 o 3 2 0 351.34 273.87 3.24 o 4 2 0 50.21 53.76 0.69 o 5 2 0 229.77 337.41 3.99 o 6 2 0 31.24 19.89 1.09 o 7 2 0 111.45 110.36 2.60 o 8 2 0 322.01 384.91 6.43 o 9 2 0 114.64 135.38 2.45 o 10 2 0 184.67 269.29 3.76 o 11 2 0 707.01 728.29 12.29 o 12 2 0 116.26 139.79 1.81 o 13 2 0 237.77 260.84 3.21 o 14 2 0 79.03 89.36 1.26 o 15 2 0 256.39 243.06 3.01 o 16 2 0 11.60 14.51 0.49 o 17 2 0 28.16 29.99 0.61 o 18 2 0 24.29 21.02 0.55 o 19 2 0 204.54 188.76 2.50 o 20 2 0 84.88 72.17 1.16 o 21 2 0 41.50 40.58 0.78 o 22 2 0 3.59 5.23 0.49 o 23 2 0 19.56 23.89 0.72 o 24 2 0 0.52 0.07 0.49 o 25 2 0 10.38 11.99 0.81 o 26 2 0 0.72 1.97 0.64 o 27 2 0 0.65 1.72 0.71 o 28 2 0 0.14 0.72 0.89 o 29 2 0 0.27 -0.65 0.65 o 30 2 0 0.96 2.05 0.80 o 31 2 0 0.39 0.01 0.76 o 32 2 0 0.01 0.06 0.79 o 1 3 0 91.86 111.60 1.51 o 2 3 0 0.10 0.79 0.78 o 3 3 0 669.94 688.85 7.99 o 4 3 0 407.43 517.37 7.52 o 5 3 0 106.42 92.91 1.44 o 6 3 0 305.44 279.20 3.80 o 7 3 0 105.80 90.83 1.60 o 8 3 0 277.75 306.05 3.38 o 9 3 0 28.80 22.51 0.66 o 10 3 0 139.83 138.18 1.65 o 11 3 0 54.01 57.37 0.82 o 12 3 0 48.91 58.41 0.78 o 13 3 0 351.92 359.12 3.62 o 14 3 0 235.91 214.18 2.63 o 15 3 0 20.45 22.46 0.45 o 16 3 0 41.79 46.78 0.68 o 17 3 0 30.98 35.01 0.84 o 18 3 0 2.73 4.76 0.42 o 19 3 0 7.75 9.26 0.48 o 20 3 0 12.05 9.94 0.51 o 21 3 0 19.52 14.63 0.52 o 22 3 0 0.11 0.50 0.44 o 23 3 0 0.93 0.79 0.46 o 24 3 0 1.41 1.23 0.48 o 25 3 0 0.32 -0.45 0.52 o 26 3 0 0.00 -0.46 0.46 o 27 3 0 2.83 4.86 0.61 o 28 3 0 1.35 0.86 0.76 o 29 3 0 0.59 0.82 0.80 o 30 3 0 1.73 1.07 0.82 o 0 4 0 179.38 172.02 3.17 o 1 4 0 116.09 126.71 1.74 o 2 4 0 298.06 281.82 3.48 o 3 4 0 11.97 11.46 0.90 o 4 4 0 15.94 14.48 1.81 o 5 4 0 20.67 20.80 0.77 o 6 4 0 8.82 5.97 0.43 o 7 4 0 13.33 10.57 1.24 o 8 4 0 175.49 159.08 2.37 o 9 4 0 42.54 45.86 0.94 o 10 4 0 3.85 5.51 0.68 o 11 4 0 1.04 1.44 0.45 o 12 4 0 33.05 28.29 0.71 o 13 4 0 6.28 9.30 0.41 o 14 4 0 43.67 43.60 0.96 o 15 4 0 1.49 2.17 0.45 o 16 4 0 78.53 73.58 3.33 o 17 4 0 8.70 11.40 0.58 o 18 4 0 11.48 11.97 0.59 o 19 4 0 1.65 2.69 0.49 o 20 4 0 1.61 0.64 0.45 o 21 4 0 0.91 1.05 0.46 o 22 4 0 18.78 22.83 0.79 o 23 4 0 1.13 1.61 0.99 o 24 4 0 13.23 18.37 2.20 o 25 4 0 0.00 1.23 0.78 o 26 4 0 7.09 5.30 0.69 o 27 4 0 1.32 2.10 0.60 o 28 4 0 2.19 1.56 0.68 o 1 5 0 0.82 -0.24 0.50 o 2 5 0 14.78 10.64 0.48 o 3 5 0 43.25 38.37 0.80 o 4 5 0 1.44 4.00 0.76 o 5 5 0 11.10 11.82 0.57 o 6 5 0 24.75 26.94 0.77 o 7 5 0 83.70 76.46 1.40 o 8 5 0 14.09 12.00 0.64 o 9 5 0 6.07 6.27 0.51 o 10 5 0 10.60 9.10 0.55 o 11 5 0 0.01 0.21 0.39 o 12 5 0 2.54 2.14 0.45 o 13 5 0 2.55 1.58 0.49 o 14 5 0 8.79 8.08 0.58 o 15 5 0 3.46 3.52 0.57 o 16 5 0 8.62 9.21 0.96 o 17 5 0 4.90 5.66 0.63 o 18 5 0 0.42 0.93 0.52 o 19 5 0 6.56 7.03 0.80 o 20 5 0 0.00 0.68 0.52 o 21 5 0 8.72 7.44 0.91 o 22 5 0 0.32 1.44 0.54 o 23 5 0 1.66 0.70 0.65 o 24 5 0 0.82 0.99 1.18 o 0 6 0 1.35 4.75 1.34 o 1 6 0 22.03 25.48 0.71 o 2 6 0 14.01 15.09 0.58 o 3 6 0 4.89 2.72 0.53 o 4 6 0 0.27 -0.06 0.46 o 5 6 0 1.52 2.01 0.51 o 6 6 0 0.34 0.52 0.56 o 7 6 0 0.01 -0.45 0.45 o 8 6 0 3.33 4.73 0.58 o 9 6 0 14.69 15.09 0.68 o 10 6 0 0.08 0.09 0.63 o 11 6 0 13.92 12.25 0.69 o 12 6 0 0.12 0.48 0.55 o 13 6 0 7.29 8.90 0.69 o 14 6 0 0.67 0.27 0.57 o 15 6 0 2.31 3.11 0.64 o 16 6 0 0.17 0.02 0.73 o 17 6 0 1.23 1.31 0.75 o 18 6 0 0.57 0.56 0.75 o 1 7 0 0.11 0.16 0.77 o 2 7 0 0.18 0.19 0.79 o 3 7 0 0.00 0.16 0.75 o 4 7 0 3.35 4.70 1.00 o 5 7 0 4.46 5.97 1.03 o 6 7 0 0.96 1.52 0.83 o 0 0 1 487.91 434.84 7.22 o 1 0 1 243.07 378.99 4.90 o 2 0 1 1583.38 1728.08 17.13 o 3 0 1 4739.24 5213.06 52.67 o 4 0 1 1001.02 919.45 10.97 o 5 0 1 20.08 4.64 0.14 o 6 0 1 0.30 0.75 0.55 o 7 0 1 1007.60 1186.03 14.55 o 8 0 1 64.99 53.35 0.67 o 9 0 1 152.01 127.09 1.46 o 10 0 1 1128.03 1198.97 12.84 o 11 0 1 4.16 18.56 0.48 o 12 0 1 606.35 562.32 6.08 o 13 0 1 301.50 246.87 2.79 o 14 0 1 489.64 479.59 5.22 o 15 0 1 25.80 30.09 0.50 o 16 0 1 24.77 22.90 0.58 o 17 0 1 87.76 81.58 1.05 o 18 0 1 2.27 2.68 0.20 o 19 0 1 16.59 13.50 0.30 o 20 0 1 38.06 23.13 0.48 o 21 0 1 29.57 34.75 0.63 o 22 0 1 37.10 42.21 0.92 o 23 0 1 13.02 9.71 0.51 o 24 0 1 58.87 64.42 2.86 o 25 0 1 0.23 2.94 0.63 o 26 0 1 15.98 16.65 1.04 o 27 0 1 39.99 41.52 4.33 o 28 0 1 5.19 6.02 1.31 o 29 0 1 0.70 -0.66 0.70 o 30 0 1 0.22 -0.71 0.71 o 31 0 1 2.21 2.69 0.84 o 32 0 1 1.81 1.24 0.83 o 33 0 1 0.61 -0.40 1.36 o -32 1 1 3.49 1.44 1.13 o -31 1 1 1.57 1.82 0.75 o -30 1 1 0.45 0.15 0.70 o -29 1 1 2.16 3.71 1.44 o -28 1 1 2.43 2.43 0.87 o -27 1 1 5.08 5.96 1.05 o -26 1 1 4.50 4.91 1.55 o -25 1 1 6.43 3.80 0.72 o -24 1 1 4.61 4.27 0.72 o -23 1 1 5.87 7.28 0.70 o -22 1 1 86.83 87.30 1.40 o -21 1 1 40.54 45.53 0.74 o -20 1 1 17.97 17.32 0.73 o -19 1 1 157.53 147.81 4.00 o -18 1 1 53.53 47.35 1.15 o -17 1 1 47.41 48.19 0.95 o -16 1 1 76.03 84.79 1.10 o -15 1 1 128.25 128.09 1.70 o -14 1 1 33.75 23.00 0.46 o -13 1 1 202.16 198.60 2.48 o -12 1 1 220.78 232.43 2.87 o -11 1 1 199.27 209.17 2.62 o -10 1 1 115.15 140.56 1.78 o -9 1 1 503.06 555.46 6.56 o -8 1 1 616.17 603.70 8.56 o -7 1 1 130.67 103.00 1.36 o -6 1 1 706.41 701.58 8.28 o -5 1 1 112.04 135.57 2.71 o -4 1 1 4421.82 4673.78 78.11 o -3 1 1 3206.92 3493.76 29.09 o -2 1 1 2334.67 2928.60 34.79 o -1 1 1 1329.17 1542.53 16.66 o 0 1 1 263.74 176.13 2.06 o 1 1 1 1363.02 1582.80 16.62 o 2 1 1 2359.78 2920.95 47.57 o 3 1 1 3191.06 3376.46 47.21 o 4 1 1 4385.88 4643.22 66.96 o 5 1 1 106.06 130.54 1.93 o 6 1 1 691.59 692.45 8.27 o 7 1 1 136.29 107.77 1.23 o 8 1 1 605.26 591.27 6.43 o 9 1 1 490.80 540.30 5.90 o 10 1 1 113.24 137.26 1.86 o 11 1 1 203.86 211.86 2.38 o 12 1 1 220.84 230.09 2.36 o 13 1 1 196.52 195.21 2.03 o 14 1 1 32.51 22.00 0.37 o 15 1 1 126.93 128.19 1.39 o 16 1 1 76.38 85.55 0.99 o 17 1 1 46.53 48.33 0.65 o 18 1 1 54.65 48.85 0.75 o 19 1 1 158.28 152.56 2.04 o 20 1 1 19.37 18.92 0.51 o 21 1 1 41.04 45.80 0.83 o 22 1 1 85.47 86.61 2.06 o 23 1 1 6.40 8.45 0.57 o 24 1 1 5.07 4.91 0.49 o 25 1 1 6.72 4.60 0.49 o 26 1 1 4.64 5.70 0.52 o 27 1 1 4.92 6.27 0.55 o 28 1 1 2.43 2.16 0.77 o 29 1 1 2.08 4.14 0.85 o 30 1 1 0.44 0.59 0.79 o 31 1 1 1.59 0.92 0.83 o 32 1 1 3.45 2.69 0.88 o 33 1 1 0.09 0.12 0.82 o -31 2 1 1.66 1.32 0.80 o -30 2 1 0.76 1.39 0.78 o -29 2 1 0.01 -0.03 0.70 o -28 2 1 1.66 0.04 0.69 o -27 2 1 4.68 4.02 0.80 o -26 2 1 1.36 0.84 0.67 o -25 2 1 13.14 10.99 0.78 o -24 2 1 2.57 1.74 0.65 o -23 2 1 6.25 5.70 0.48 o -22 2 1 5.51 5.22 0.51 o -21 2 1 19.35 17.13 0.46 o -20 2 1 3.28 2.52 0.34 o -19 2 1 13.86 13.51 0.45 o -18 2 1 68.26 55.24 0.94 o -17 2 1 71.73 74.73 1.16 o -16 2 1 198.39 212.41 2.77 o -15 2 1 44.04 44.53 0.79 o -14 2 1 28.97 24.18 0.53 o -13 2 1 211.75 192.31 2.52 o -12 2 1 9.12 8.70 0.33 o -11 2 1 204.45 190.12 2.45 o -10 2 1 19.10 25.92 0.88 o -9 2 1 1131.87 1163.16 12.03 o -8 2 1 1363.23 1550.52 16.15 o -7 2 1 376.78 425.22 4.53 o -6 2 1 529.00 530.08 6.14 o -5 2 1 307.53 342.60 3.98 o -4 2 1 664.60 797.78 9.02 o -3 2 1 705.66 767.84 8.81 o -2 2 1 30.12 24.33 1.32 o -1 2 1 500.07 602.66 5.88 o 0 2 1 70.50 100.68 1.01 o 1 2 1 506.74 600.07 5.44 o 2 2 1 32.24 25.04 0.92 o 3 2 1 707.77 780.72 9.15 o 4 2 1 641.11 785.82 9.34 o 5 2 1 311.54 339.64 6.44 o 6 2 1 540.14 550.67 7.34 o 7 2 1 385.87 437.41 5.88 o 8 2 1 1375.19 1574.33 20.67 o 9 2 1 1122.88 1171.20 22.09 o 10 2 1 18.05 25.24 0.52 o 11 2 1 205.82 192.74 2.48 o 12 2 1 9.34 9.45 0.34 o 13 2 1 213.36 199.57 2.85 o 14 2 1 28.19 24.04 0.53 o 15 2 1 45.66 48.00 0.72 o 16 2 1 199.85 215.46 2.46 o 17 2 1 71.53 74.22 1.03 o 18 2 1 70.02 56.61 0.84 o 19 2 1 13.08 13.46 0.39 o 20 2 1 2.78 2.91 0.36 o 21 2 1 19.60 18.16 0.62 o 22 2 1 5.24 5.32 0.63 o 23 2 1 5.98 6.03 0.48 o 24 2 1 2.49 1.07 0.43 o 25 2 1 13.52 12.47 0.62 o 26 2 1 1.38 1.01 0.46 o 27 2 1 4.59 3.04 0.51 o 28 2 1 1.54 0.75 0.48 o 29 2 1 0.01 0.50 0.48 o 30 2 1 0.81 1.37 0.77 o 31 2 1 1.69 2.02 0.77 o 32 2 1 1.59 1.22 0.80 o -29 3 1 1.20 1.51 0.81 o -28 3 1 0.62 2.05 0.83 o -27 3 1 4.16 5.90 1.90 o -26 3 1 3.97 4.25 0.88 o -25 3 1 5.26 7.22 0.58 o -24 3 1 19.19 15.43 0.68 o -23 3 1 4.88 5.56 0.53 o -22 3 1 6.37 8.38 0.77 o -21 3 1 28.09 26.78 0.99 o -20 3 1 22.71 23.68 0.63 o -19 3 1 5.34 8.33 0.42 o -18 3 1 62.95 49.54 0.95 o -17 3 1 11.61 10.47 0.44 o -16 3 1 41.64 34.52 0.73 o -15 3 1 86.02 83.76 1.49 o -14 3 1 66.83 79.74 1.43 o -13 3 1 123.17 115.10 1.57 o -12 3 1 9.07 14.78 0.58 o -11 3 1 92.07 109.35 2.17 o -10 3 1 117.71 134.32 2.03 o -9 3 1 3.28 3.36 0.47 o -8 3 1 60.70 49.38 0.79 o -7 3 1 103.23 89.88 2.07 o -6 3 1 93.07 116.22 1.54 o -5 3 1 19.63 19.32 0.79 o -4 3 1 88.72 88.32 1.94 o -3 3 1 188.45 195.39 2.72 o -2 3 1 202.04 205.16 2.58 o -1 3 1 105.32 111.71 1.50 o 0 3 1 672.46 604.40 7.04 o 1 3 1 109.96 114.83 1.51 o 2 3 1 206.51 214.14 2.21 o 3 3 1 187.51 188.79 2.00 o 4 3 1 90.05 89.72 1.05 o 5 3 1 19.45 18.39 0.62 o 6 3 1 97.92 122.50 1.47 o 7 3 1 103.98 89.21 1.04 o 8 3 1 60.72 47.34 0.60 o 9 3 1 3.04 3.08 0.36 o 10 3 1 116.70 134.16 2.07 o 11 3 1 92.79 109.13 1.76 o 12 3 1 8.19 13.88 0.54 o 13 3 1 126.94 119.26 1.91 o 14 3 1 65.75 79.39 1.41 o 15 3 1 83.95 82.54 1.48 o 16 3 1 43.35 35.36 0.85 o 17 3 1 10.98 10.02 0.43 o 18 3 1 61.32 50.15 0.83 o 19 3 1 5.66 9.25 0.40 o 20 3 1 22.33 23.87 0.75 o 21 3 1 28.32 29.20 0.83 o 22 3 1 6.36 9.40 0.57 o 23 3 1 4.89 6.51 0.61 o 24 3 1 19.28 16.45 0.70 o 25 3 1 4.94 7.21 0.62 o 26 3 1 4.16 5.09 0.71 o 27 3 1 4.08 5.57 0.68 o 28 3 1 0.57 1.37 0.57 o 29 3 1 1.29 0.66 0.55 o 30 3 1 1.09 0.73 0.56 o 31 3 1 0.23 1.56 1.12 o -27 4 1 2.80 3.44 0.94 o -26 4 1 3.04 4.73 0.64 o -25 4 1 1.87 2.34 0.65 o -24 4 1 1.07 0.70 0.49 o -23 4 1 7.82 8.95 0.59 o -22 4 1 2.80 3.48 0.54 o -21 4 1 0.89 1.73 0.49 o -20 4 1 9.43 10.93 0.58 o -19 4 1 16.19 13.78 0.62 o -18 4 1 0.51 0.95 0.44 o -17 4 1 9.36 10.34 0.55 o -16 4 1 0.26 0.49 0.42 o -15 4 1 6.17 6.36 0.56 o -14 4 1 2.92 6.51 0.49 o -13 4 1 8.32 7.33 0.49 o -12 4 1 60.22 51.51 1.27 o -11 4 1 42.93 43.67 0.89 o -10 4 1 132.64 124.66 1.72 o -9 4 1 20.57 21.59 0.57 o -8 4 1 46.83 49.61 0.89 o -7 4 1 23.35 22.34 0.56 o -6 4 1 4.16 5.37 0.48 o -5 4 1 129.00 117.04 2.70 o -4 4 1 5.60 6.54 0.44 o -3 4 1 29.93 28.49 0.70 o -2 4 1 122.69 115.54 1.59 o -1 4 1 28.23 30.46 0.65 o 0 4 1 161.89 177.76 2.45 o 1 4 1 29.30 30.74 1.39 o 2 4 1 121.39 113.70 1.59 o 3 4 1 30.25 27.86 0.67 o 4 4 1 5.36 6.11 0.39 o 5 4 1 127.38 113.71 1.60 o 6 4 1 4.24 5.53 0.44 o 7 4 1 23.38 22.36 0.63 o 8 4 1 47.00 48.05 0.80 o 9 4 1 19.20 19.61 0.52 o 10 4 1 133.83 125.93 1.61 o 11 4 1 43.85 45.31 0.78 o 12 4 1 58.84 53.11 1.26 o 13 4 1 7.90 8.05 0.39 o 14 4 1 2.75 6.36 0.45 o 15 4 1 6.50 6.79 0.46 o 16 4 1 0.31 0.99 0.56 o 17 4 1 8.84 11.37 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