#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211607.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_2211607_Fobs loop_ _publ_author_name 'Sun, Na-Bo' 'Shen, De-Long' 'Zheng, Ren-Hua' 'Tan, Cheng-Xia' 'Weng, Jian-Quan' _publ_section_title ; 2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl piperidin-1-yl ketone ; _journal_coeditor_code SG2092 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5679 _journal_page_last o5680 _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 90.0000 _cell_angle_beta 91.087(14) _cell_angle_gamma 90.0000 _cell_length_a 6.0819(19) _cell_length_b 15.592(6) _cell_length_c 18.000(7) _exptl_crystal_F_000 720.00 _cod_data_source_file sg2092Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sun in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 2 0 0 73441.00 10.69 73595.08 o 4 0 0 20993.11 3.80 21231.05 o 6 0 0 205.64 19.62 104.84 o 1 1 0 168764.86 31.02 169071.44 o 2 1 0 35133.75 4.24 38590.69 o 3 1 0 54452.22 7.78 54142.49 o 4 1 0 6831.02 1.96 7919.21 o 5 1 0 11770.08 3.13 12789.93 o 6 1 0 7426.99 3.61 8187.64 o 7 1 0 294.81 13.32 75.45 o 1 2 0 2878.32 1.12 3496.93 o 2 2 0 83665.56 12.46 84555.82 o 3 2 0 5273.66 1.61 4202.90 o 4 2 0 10662.63 2.13 10402.04 o 5 2 0 242.11 17.22 309.84 o 6 2 0 13142.33 4.20 13784.38 o 7 2 0 5005.56 4.24 4646.63 o 1 3 0 9990.00 1.49 11045.32 o 2 3 0 6340.94 1.12 5687.31 o 3 3 0 30506.12 4.49 27925.02 o 4 3 0 1785.91 2.37 1654.02 o 5 3 0 903.00 3.76 837.22 o 6 3 0 211.12 15.44 253.90 o 7 3 0 279.56 29.70 227.15 o 0 4 0 40140.12 5.66 41327.04 o 1 4 0 1199.24 2.66 1309.19 o 2 4 0 50135.69 6.92 51446.37 o 3 4 0 66321.70 10.30 59348.26 o 4 4 0 22320.36 3.61 21787.86 o 5 4 0 8.24 272.58 38.60 o 6 4 0 1412.26 6.00 1525.60 o 7 4 0 52.13 100.20 0.03 o 1 5 0 1132.32 2.34 1263.80 o 2 5 0 57873.92 8.07 55814.96 o 3 5 0 7308.54 2.79 7837.52 o 4 5 0 716.10 3.10 1037.71 o 5 5 0 -4.93 309.41 70.54 o 6 5 0 328.33 18.06 540.09 o 7 5 0 127.24 64.96 39.31 o 0 6 0 387444.00 129.50 380623.66 o 1 6 0 26156.59 4.08 26296.10 o 2 6 0 15647.51 2.59 12972.74 o 3 6 0 10438.71 1.99 9217.51 o 4 6 0 2119.68 4.08 2117.78 o 5 6 0 248.38 14.82 287.97 o 6 6 0 4001.83 2.50 3866.81 o 7 6 0 658.95 58.68 586.50 o 1 7 0 13140.04 2.31 12325.82 o 2 7 0 30.03 52.42 3.39 o 3 7 0 34306.45 5.11 32667.32 o 4 7 0 10483.71 2.99 10804.82 o 5 7 0 6344.12 2.31 6966.84 o 6 7 0 1472.26 2.86 1856.37 o 7 7 0 416.98 33.41 252.07 o 0 8 0 61231.50 11.70 58482.59 o 1 8 0 83457.43 14.90 81407.52 o 2 8 0 9379.92 4.80 9857.86 o 3 8 0 6023.31 2.02 5853.35 o 4 8 0 289.68 10.24 414.67 o 5 8 0 1674.45 2.50 1672.79 o 6 8 0 106.09 33.99 103.67 o 7 8 0 1261.67 18.23 1346.92 o 1 9 0 21818.24 3.88 20024.95 o 2 9 0 2457.18 4.00 2274.10 o 3 9 0 32033.84 6.15 30842.87 o 4 9 0 3161.81 2.43 3139.20 o 5 9 0 2338.69 6.30 2568.34 o 6 9 0 198.81 23.43 272.56 o 7 9 0 534.07 37.70 396.14 o 0 10 0 7492.63 2.86 7735.99 o 1 10 0 98062.92 21.53 94783.64 o 2 10 0 65106.63 14.36 64763.66 o 3 10 0 742.02 5.95 569.90 o 4 10 0 455.82 7.40 727.86 o 5 10 0 746.38 3.76 1075.11 o 6 10 0 13.84 450.71 17.63 o 1 11 0 27334.01 6.15 26858.77 o 2 11 0 2768.86 5.02 3139.20 o 3 11 0 9.86 244.30 84.71 o 4 11 0 6854.18 3.03 7605.01 o 5 11 0 377.91 7.95 69.57 o 6 11 0 205.92 131.33 4.29 o 0 12 0 53559.84 12.74 53981.99 o 1 12 0 3291.32 6.40 2942.55 o 2 12 0 1501.56 6.40 1580.00 o 3 12 0 123.88 27.77 208.47 o 4 12 0 1880.96 6.15 2203.34 o 5 12 0 92.93 66.59 90.09 o 6 12 0 369.41 53.00 78.48 o 1 13 0 15.60 319.69 67.67 o 2 13 0 2230.67 7.40 2044.31 o 3 13 0 851.47 5.34 877.64 o 4 13 0 26.21 92.16 72.48 o 5 13 0 3916.26 7.56 4165.69 o 6 13 0 -19.10 759.00 10.01 o 0 14 0 2447.28 9.18 2144.34 o 1 14 0 8.53 835.79 2.24 o 2 14 0 3495.17 5.06 3725.05 o 3 14 0 45.83 85.01 58.53 o 4 14 0 1618.45 4.97 1355.38 o 5 14 0 3845.24 12.18 3809.79 o 1 15 0 7990.57 5.29 8460.54 o 2 15 0 2784.67 9.24 2831.29 o 3 15 0 2395.12 5.62 1936.53 o 4 15 0 430.98 12.60 682.04 o 5 15 0 1430.35 21.44 1428.34 o 0 16 0 7940.59 14.06 7725.88 o 1 16 0 19218.28 8.29 20057.52 o 2 16 0 271.26 35.16 289.92 o 3 16 0 852.64 9.61 697.15 o 4 16 0 1410.00 10.11 1128.57 o 1 17 0 201.64 50.27 114.48 o 2 17 0 -42.64 217.56 0.40 o 3 17 0 913.85 13.69 912.05 o 4 17 0 1291.68 29.05 1155.78 o 0 18 0 127.46 113.64 7.94 o 1 18 0 443.94 29.92 358.17 o 2 18 0 127.01 58.68 135.02 o 3 18 0 3394.23 6.40 3613.55 o 1 19 0 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11142.26 o 5 4 1 4462.24 2.46 4662.33 o 6 4 1 207.36 39.56 101.34 o 7 4 1 235.32 24.01 216.86 o -7 5 1 40.07 178.76 54.22 o -6 5 1 1850.72 2.89 1768.22 o -5 5 1 475.68 5.34 336.73 o -4 5 1 476.99 4.20 424.10 o -3 5 1 364.05 6.05 405.36 o -2 5 1 9779.23 1.88 9350.54 o -1 5 1 5359.70 2.04 4876.84 o 0 5 1 117080.31 22.47 114096.75 o 1 5 1 891.02 3.13 827.26 o 2 5 1 10820.16 1.88 10250.06 o 3 5 1 15242.37 2.40 13488.82 o 4 5 1 810.54 6.25 652.33 o 5 5 1 7310.25 2.72 7868.10 o 6 5 1 1374.93 3.69 1330.09 o 7 5 1 3627.65 18.40 3881.13 o -7 6 1 542.89 23.14 609.00 o -6 6 1 1576.09 2.19 1503.21 o -5 6 1 696.43 5.66 460.38 o -4 6 1 -13.62 68.56 1.75 o -3 6 1 5929.00 2.79 6365.82 o -2 6 1 25789.15 3.46 23997.94 o -1 6 1 172299.71 37.33 160387.02 o 0 6 1 2204.30 4.75 2368.33 o 1 6 1 9802.98 1.88 9151.36 o 2 6 1 2447.28 2.16 2458.76 o 3 6 1 767.84 2.59 830.57 o 4 6 1 11500.42 4.04 12147.65 o 5 6 1 48911.75 8.82 50899.83 o 6 6 1 197.40 19.89 293.86 o 7 6 1 2285.80 10.18 1580.00 o -7 7 1 100.00 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