#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228853.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_2228853_Fobs loop_ _publ_author_name 'Chen, Ji-Fang' 'Liu, Ying' 'Wang, Jing-Yang' 'Liu, Deng-Ke' _publ_section_title ; 3-Bromopropyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate ; _journal_coeditor_code RK2241 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o221 _journal_volume 67 _journal_year 2011 _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 90.000 _cell_angle_beta 106.890 _cell_angle_gamma 90.000 _cell_length_a 8.5707 _cell_length_b 18.4141 _cell_length_c 12.2064 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8082 _[local]_cod_data_source_file rk2241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _c100322d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 19411.46 17160.96 685.99 o 4 0 0 2287.12 2209.81 83.81 o 6 0 0 7.47 18.21 6.31 o 8 0 0 590.39 610.42 70.81 o 1 1 0 551.44 570.37 35.94 o 2 1 0 28684.85 25941.51 1102.98 o 3 1 0 1129.24 1225.47 32.89 o 4 1 0 5163.08 5101.93 75.31 o 5 1 0 307.06 302.28 15.59 o 6 1 0 4269.75 4102.28 68.62 o 7 1 0 131.12 145.32 12.32 o 8 1 0 2523.28 2737.44 132.43 o 9 1 0 520.60 497.54 34.27 o 0 2 0 249.05 162.08 10.35 o 1 2 0 8514.57 8797.55 244.63 o 2 2 0 1217.36 1503.95 33.96 o 3 2 0 4967.35 5108.46 100.37 o 4 2 0 3461.79 3599.77 67.49 o 5 2 0 23.76 26.23 5.85 o 6 2 0 48.94 47.31 7.64 o 7 2 0 12.37 15.40 6.36 o 8 2 0 434.69 454.14 33.94 o 9 2 0 189.72 171.47 14.10 o 1 3 0 4170.17 4379.49 87.35 o 2 3 0 2496.26 2832.86 64.36 o 3 3 0 6971.19 7220.67 95.55 o 4 3 0 1563.66 1609.69 51.13 o 5 3 0 5883.28 5807.01 94.95 o 6 3 0 3739.51 3691.44 64.42 o 7 3 0 1126.24 1100.72 35.21 o 8 3 0 8.76 12.93 7.77 o 9 3 0 969.49 887.41 40.45 o 0 4 0 730.48 540.50 31.77 o 1 4 0 45555.49 37995.94 2045.22 o 2 4 0 11046.85 11901.99 267.98 o 3 4 0 4040.97 4213.92 62.47 o 4 4 0 3279.07 3681.42 158.62 o 5 4 0 25.49 26.14 5.16 o 6 4 0 55.75 58.63 11.58 o 7 4 0 97.28 87.60 12.83 o 8 4 0 474.46 493.52 34.46 o 9 4 0 132.69 129.97 14.47 o 1 5 0 2024.66 2110.32 50.31 o 2 5 0 2141.74 2245.78 96.21 o 3 5 0 453.70 378.77 27.53 o 4 5 0 640.37 713.58 34.66 o 5 5 0 1514.95 1342.73 23.18 o 6 5 0 17.54 20.88 5.17 o 7 5 0 2119.32 2164.36 59.81 o 8 5 0 142.29 141.67 14.44 o 9 5 0 529.83 542.63 29.30 o 0 6 0 3186.28 4064.56 149.38 o 1 6 0 446.57 403.19 21.39 o 2 6 0 2872.45 2932.79 76.65 o 3 6 0 4091.03 4117.48 134.14 o 4 6 0 1232.79 1275.97 48.88 o 5 6 0 971.77 949.07 18.72 o 6 6 0 366.51 355.65 14.93 o 7 6 0 363.79 378.14 22.72 o 8 6 0 1183.57 1179.17 49.31 o 9 6 0 542.68 590.61 28.14 o 1 7 0 21.78 25.35 7.22 o 2 7 0 629.15 575.48 30.50 o 3 7 0 406.00 327.17 23.47 o 4 7 0 7071.05 7118.75 163.45 o 5 7 0 6376.53 6026.57 86.67 o 6 7 0 977.86 960.96 28.06 o 7 7 0 4502.65 4647.52 107.98 o 8 7 0 4.27 5.49 2.87 o 9 7 0 309.98 311.33 30.84 o 0 8 0 41.35 100.31 12.43 o 1 8 0 3300.06 3240.00 88.34 o 2 8 0 74.39 35.16 10.27 o 3 8 0 6189.20 6745.89 155.36 o 4 8 0 1061.62 1046.44 20.52 o 5 8 0 99.88 107.06 6.90 o 6 8 0 21.33 25.96 7.89 o 7 8 0 27.99 34.48 7.53 o 8 8 0 294.08 286.85 21.91 o 9 8 0 77.17 64.98 9.49 o 1 9 0 136.48 157.28 22.14 o 2 9 0 303.70 309.76 28.36 o 3 9 0 1434.97 1440.19 43.33 o 4 9 0 223.74 202.04 8.46 o 5 9 0 4.35 6.69 2.27 o 6 9 0 1.08 6.18 3.10 o 7 9 0 827.29 796.10 59.03 o 8 9 0 74.27 87.57 11.52 o 9 9 0 104.53 101.18 12.62 o 0 10 0 10226.66 11107.99 402.18 o 1 10 0 2400.57 2632.47 116.11 o 2 10 0 2640.64 2393.89 63.73 o 3 10 0 746.98 705.26 19.09 o 4 10 0 386.24 348.47 10.30 o 5 10 0 295.51 288.79 12.94 o 6 10 0 2.24 10.47 4.36 o 7 10 0 262.87 225.34 12.18 o 8 10 0 2044.50 2168.78 75.83 o 1 11 0 1121.09 1054.34 32.18 o 2 11 0 1809.55 1728.06 35.02 o 3 11 0 1702.04 1751.35 29.21 o 4 11 0 2010.87 1842.86 35.42 o 5 11 0 27.63 22.24 5.25 o 6 11 0 5136.87 5311.80 120.32 o 7 11 0 90.98 72.36 12.13 o 8 11 0 1170.18 1259.98 57.79 o 0 12 0 4391.76 4514.93 125.94 o 1 12 0 9.97 24.00 4.40 o 2 12 0 420.71 382.73 12.65 o 3 12 0 1989.93 1951.07 36.59 o 4 12 0 58.14 60.84 9.88 o 5 12 0 561.15 546.30 17.28 o 6 12 0 14.68 8.00 3.49 o 7 12 0 18.37 15.17 9.15 o 8 12 0 7.12 1.16 3.42 o 1 13 0 123.53 156.83 9.18 o 2 13 0 1115.90 1106.36 27.76 o 3 13 0 347.70 318.92 11.27 o 4 13 0 76.44 91.67 8.22 o 5 13 0 11.12 7.72 3.04 o 6 13 0 53.59 57.48 11.18 o 7 13 0 89.27 64.04 28.27 o 8 13 0 275.44 250.15 20.21 o 0 14 0 141.99 140.25 14.29 o 1 14 0 1621.57 1707.73 41.44 o 2 14 0 288.03 304.75 12.10 o 3 14 0 1262.01 1264.54 29.13 o 4 14 0 110.36 85.79 10.94 o 5 14 0 449.32 462.83 22.96 o 6 14 0 82.96 69.18 10.13 o 1 15 0 117.01 132.73 11.17 o 2 15 0 100.56 129.39 9.29 o 3 15 0 7.61 8.22 3.38 o 4 15 0 0.63 2.73 2.47 o 5 15 0 729.95 752.23 22.17 o 6 15 0 188.32 199.32 20.20 o 7 15 0 1026.83 1107.14 53.57 o 0 16 0 678.37 708.03 38.93 o 1 16 0 29.47 36.16 11.71 o 2 16 0 0.32 2.18 2.12 o 3 16 0 12.76 14.73 5.44 o 4 16 0 51.12 45.39 7.65 o 5 16 0 9.73 7.72 3.34 o 6 16 0 427.55 427.06 23.65 o 7 16 0 67.30 71.26 9.20 o 1 17 0 260.59 307.19 18.79 o 2 17 0 37.53 39.00 13.75 o 3 17 0 39.57 47.49 10.15 o 4 17 0 675.77 741.31 33.00 o 5 17 0 12.38 15.59 5.29 o 6 17 0 271.92 293.18 41.38 o 0 18 0 319.09 334.27 31.27 o 1 18 0 380.17 446.74 27.79 o 2 18 0 106.48 113.01 10.50 o 3 18 0 13.90 24.84 9.73 o 4 18 0 1018.08 1099.52 45.80 o 5 18 0 87.67 83.61 6.75 o 6 18 0 32.39 29.94 8.58 o 1 19 0 83.10 96.68 10.55 o 2 19 0 16.49 24.00 5.30 o 3 19 0 0.57 1.96 3.78 o 4 19 0 37.89 33.79 5.94 o 5 19 0 17.84 19.10 5.00 o 0 20 0 81.68 68.81 10.57 o 1 20 0 479.33 534.52 21.58 o 2 20 0 152.93 144.19 15.33 o 3 20 0 22.42 18.91 8.85 o 4 20 0 44.68 42.34 6.73 o 1 21 0 62.22 69.05 8.98 o 2 21 0 138.64 153.21 17.00 o 3 21 0 20.00 25.40 5.82 o 0 22 0 215.47 206.89 25.57 o 1 22 0 2.07 2.19 6.73 o 2 22 0 326.71 362.99 32.63 o -9 0 1 1062.63 1004.02 73.67 o -7 0 1 346.47 335.23 27.14 o -5 0 1 2129.59 2092.10 56.23 o -3 0 1 4009.05 3418.48 66.14 o -1 0 1 248.59 113.20 15.63 o 1 0 1 7.51 38.41 6.39 o 3 0 1 57.82 64.22 8.32 o 5 0 1 182.30 202.21 10.55 o 7 0 1 1402.24 1419.46 77.42 o -10 1 1 528.42 447.60 37.17 o -9 1 1 1159.34 1213.36 60.81 o -8 1 1 721.17 791.20 63.09 o -7 1 1 1703.99 1801.78 48.01 o -6 1 1 1289.24 1360.79 30.96 o -5 1 1 3868.77 3929.36 66.03 o -4 1 1 5670.20 6284.09 93.97 o -3 1 1 476.61 499.19 23.57 o -2 1 1 7543.62 7846.86 162.81 o -1 1 1 3461.04 3218.28 50.75 o 0 1 1 417.03 385.10 29.83 o 1 1 1 2616.33 2424.79 44.27 o 2 1 1 1914.04 1806.43 37.20 o 3 1 1 4119.91 3756.13 100.08 o 4 1 1 3533.99 3867.09 74.23 o 5 1 1 2242.63 1948.75 34.52 o 6 1 1 81.82 97.22 8.73 o 7 1 1 181.39 187.49 19.13 o 8 1 1 852.68 807.61 27.60 o 9 1 1 37.97 11.94 37.17 o -10 2 1 295.51 266.94 24.73 o -9 2 1 241.58 221.64 20.79 o -8 2 1 291.87 277.38 41.67 o -7 2 1 3216.57 3388.23 80.77 o -6 2 1 1769.92 1684.90 50.28 o -5 2 1 2174.80 2019.35 55.04 o -4 2 1 2634.05 2940.86 98.88 o -3 2 1 1488.32 1331.61 25.22 o -2 2 1 14514.91 14427.10 204.15 o -1 2 1 5099.24 4430.88 63.78 o 0 2 1 6736.38 6383.00 132.57 o 1 2 1 5628.09 5912.67 99.56 o 2 2 1 5909.01 6058.96 157.39 o 3 2 1 697.42 766.71 34.38 o 4 2 1 417.78 446.26 24.19 o 5 2 1 5668.83 5583.50 115.05 o 6 2 1 4898.41 5019.23 75.17 o 7 2 1 2124.78 2042.75 61.55 o 8 2 1 442.08 424.70 27.00 o 9 2 1 92.54 85.01 12.11 o -10 3 1 56.34 58.70 10.60 o -9 3 1 1853.74 1775.94 68.20 o -8 3 1 2466.75 2485.19 102.29 o -7 3 1 3.07 7.75 4.15 o -6 3 1 4028.13 4100.76 89.70 o -5 3 1 339.48 389.50 17.01 o -4 3 1 9640.03 10180.77 137.75 o -3 3 1 111.56 142.46 20.52 o -2 3 1 9617.50 10532.22 171.39 o -1 3 1 10798.97 10922.16 360.07 o 0 3 1 2305.50 2134.04 57.85 o 1 3 1 9.73 39.61 3.97 o 2 3 1 4260.82 4102.33 71.55 o 3 3 1 3688.74 3634.56 56.43 o 4 3 1 6544.61 6603.60 93.89 o 5 3 1 2892.04 2828.16 55.24 o 6 3 1 5439.48 5238.46 105.28 o 7 3 1 403.13 414.35 18.36 o 8 3 1 1301.69 1252.99 95.17 o 9 3 1 12.80 2.97 6.67 o -9 4 1 198.03 187.24 13.77 o -8 4 1 535.82 586.46 37.79 o -7 4 1 247.22 244.36 24.88 o -6 4 1 181.93 220.79 14.63 o -5 4 1 183.68 246.53 12.08 o -4 4 1 4304.90 4063.96 84.10 o -3 4 1 5692.57 6636.44 93.09 o -2 4 1 10665.16 10283.71 188.71 o -1 4 1 33560.84 28880.07 2396.60 o 0 4 1 12528.99 11674.03 339.97 o 1 4 1 7018.57 7899.81 241.66 o 2 4 1 187.00 175.42 12.65 o 3 4 1 1517.43 1735.26 93.25 o 4 4 1 541.73 585.51 27.81 o 5 4 1 244.27 235.12 8.32 o 6 4 1 3.77 13.00 3.91 o 7 4 1 0.94 5.44 3.21 o 8 4 1 1743.15 1707.33 94.11 o 9 4 1 1008.39 986.88 66.78 o -9 5 1 96.31 88.11 9.63 o -8 5 1 595.58 631.46 37.65 o -7 5 1 66.39 53.94 10.77 o -6 5 1 1568.17 1494.41 38.38 o -5 5 1 1091.34 1120.11 23.16 o -4 5 1 78.29 121.27 11.59 o -3 5 1 7905.37 9209.03 283.68 o -2 5 1 393.15 320.53 22.03 o -1 5 1 3124.55 3394.49 145.69 o 0 5 1 34175.36 31654.18 1584.37 o 1 5 1 2.82 10.44 3.96 o 2 5 1 13491.14 13868.31 290.84 o 3 5 1 1594.65 1860.80 68.55 o 4 5 1 548.72 490.39 31.23 o 5 5 1 37.99 41.64 6.57 o 6 5 1 81.67 98.63 8.91 o 7 5 1 919.52 929.68 29.77 o 8 5 1 441.05 442.90 30.64 o 9 5 1 610.12 557.10 39.86 o -9 6 1 458.40 422.69 15.63 o -8 6 1 378.98 420.05 25.25 o -7 6 1 257.83 259.11 18.54 o -6 6 1 3465.46 3527.76 83.60 o -5 6 1 413.23 392.23 15.43 o -4 6 1 3359.22 3185.86 55.33 o -3 6 1 6347.39 7240.94 118.15 o -2 6 1 15.84 16.07 15.25 o -1 6 1 8406.67 8551.42 132.59 o 0 6 1 571.38 394.20 19.67 o 1 6 1 3591.57 3474.59 79.11 o 2 6 1 1230.70 1202.51 33.60 o 3 6 1 592.51 611.13 36.58 o 4 6 1 2950.70 2960.66 90.42 o 5 6 1 83.20 72.90 6.73 o 6 6 1 2323.05 2241.35 50.62 o 7 6 1 529.13 497.62 27.77 o 8 6 1 1037.32 1038.53 41.86 o 9 6 1 4.23 6.22 6.73 o -9 7 1 369.53 316.36 25.29 o -8 7 1 510.36 581.58 31.30 o -7 7 1 1105.82 1055.26 30.77 o -6 7 1 2054.92 2060.24 56.96 o -5 7 1 4489.13 4283.42 59.87 o -4 7 1 23.38 31.76 6.49 o -3 7 1 6752.17 7425.45 111.91 o -2 7 1 999.62 1068.25 57.19 o -1 7 1 2680.03 2678.87 78.05 o 0 7 1 694.01 880.86 29.71 o 1 7 1 1404.18 1284.17 32.36 o 2 7 1 4286.36 4190.92 101.79 o 3 7 1 1412.44 1320.92 52.11 o 4 7 1 8009.71 7722.82 132.12 o 5 7 1 1166.43 1093.54 24.05 o 6 7 1 1936.80 1878.33 40.65 o 7 7 1 3855.39 4008.44 167.55 o 8 7 1 101.38 129.92 11.68 o 9 7 1 667.54 634.84 36.45 o -9 8 1 3.10 7.93 6.10 o -8 8 1 450.88 433.15 28.36 o -7 8 1 11.10 13.92 5.00 o -6 8 1 6.17 10.12 3.60 o -5 8 1 370.68 310.08 10.88 o -4 8 1 1653.43 1556.15 31.06 o -3 8 1 9812.13 10119.01 230.32 o -2 8 1 6592.11 6924.38 133.96 o -1 8 1 17396.04 18550.16 843.86 o 0 8 1 3366.98 3268.92 73.17 o 1 8 1 8.12 14.80 5.82 o 2 8 1 1928.62 2011.36 120.16 o 3 8 1 440.94 456.71 32.15 o 4 8 1 5.79 28.21 5.49 o 5 8 1 90.39 117.42 7.21 o 6 8 1 199.58 191.54 19.46 o 7 8 1 2.45 6.08 3.71 o 8 8 1 256.60 271.43 16.97 o -9 9 1 354.63 384.07 25.45 o -8 9 1 2.51 5.01 3.32 o -7 9 1 1550.01 1635.69 47.92 o -6 9 1 28.31 24.19 6.46 o -5 9 1 18.63 33.44 6.51 o -4 9 1 23.76 15.91 3.81 o -3 9 1 3.87 10.17 4.12 o -2 9 1 236.34 220.59 29.60 o -1 9 1 10456.23 11502.08 169.69 o 0 9 1 3755.93 4108.25 72.85 o 1 9 1 4455.20 4658.35 84.62 o 2 9 1 153.48 150.45 16.25 o 3 9 1 4108.47 3978.69 48.80 o 4 9 1 5.35 4.86 2.71 o 5 9 1 279.74 280.45 11.56 o 6 9 1 65.89 62.29 11.21 o 7 9 1 7.95 15.15 6.25 o 8 9 1 502.72 471.19 29.01 o -9 10 1 409.71 379.86 24.62 o -8 10 1 250.60 266.32 14.53 o -7 10 1 1895.81 1980.17 56.20 o -6 10 1 101.17 95.47 12.96 o -5 10 1 3770.73 4096.30 78.61 o -4 10 1 3.40 8.58 2.43 o -3 10 1 792.82 637.33 15.51 o -2 10 1 324.13 300.90 26.73 o -1 10 1 1188.11 1103.98 51.40 o 0 10 1 881.80 1085.33 58.37 o 1 10 1 4004.38 3954.25 90.95 o 2 10 1 606.96 546.80 24.87 o 3 10 1 1467.23 1443.19 27.98 o 4 10 1 193.44 189.24 10.41 o 5 10 1 715.00 686.54 22.43 o 6 10 1 155.76 157.52 13.02 o 7 10 1 1705.01 1865.38 59.36 o 8 10 1 20.20 21.29 8.19 o -9 11 1 1273.88 1117.22 81.58 o -8 11 1 90.90 91.48 10.62 o -7 11 1 1492.53 1648.90 45.39 o -6 11 1 159.15 153.21 10.46 o -5 11 1 1353.53 1340.94 30.86 o -4 11 1 708.13 708.38 18.86 o -3 11 1 52.52 57.64 6.37 o -2 11 1 1435.97 1366.74 41.96 o -1 11 1 811.90 859.17 28.95 o 0 11 1 1098.62 973.70 34.27 o 1 11 1 48.30 90.00 8.54 o 2 11 1 165.49 183.26 8.05 o 3 11 1 5452.88 5201.90 118.65 o 4 11 1 56.08 54.25 7.06 o 5 11 1 2702.36 2705.88 64.17 o 6 11 1 2.36 4.49 2.65 o 7 11 1 46.14 67.91 14.64 o 8 11 1 4.79 3.19 3.56 o -7 12 1 454.80 468.63 23.76 o -6 12 1 0.61 2.51 2.69 o -5 12 1 220.55 232.35 19.29 o -4 12 1 1538.62 1447.41 34.46 o -3 12 1 2575.34 2421.83 47.25 o -2 12 1 5436.92 5648.71 78.43 o -1 12 1 601.12 571.50 15.27 o 0 12 1 87.45 105.54 6.79 o 1 12 1 10.83 9.18 2.60 o 2 12 1 327.93 295.09 9.62 o 3 12 1 115.57 138.12 7.71 o 4 12 1 378.68 359.33 18.46 o 5 12 1 13.73 27.44 5.69 o 6 12 1 16.37 22.18 6.78 o 7 12 1 123.15 121.51 11.34 o 8 12 1 8.26 2.95 3.71 o -8 13 1 1121.91 1132.58 60.94 o -6 13 1 24.13 26.62 8.99 o -5 13 1 33.53 30.23 7.26 o -4 13 1 288.14 279.63 16.94 o -3 13 1 556.39 566.12 20.11 o -2 13 1 1.06 5.00 2.18 o -1 13 1 4602.13 4679.42 86.18 o 0 13 1 1799.30 1895.58 39.58 o 1 13 1 1052.76 1042.08 25.58 o 2 13 1 627.02 562.43 16.61 o 3 13 1 158.36 141.76 8.61 o 4 13 1 2411.56 2408.17 62.48 o 5 13 1 3.25 3.37 3.03 o 6 13 1 993.18 1064.64 29.71 o 7 13 1 34.80 37.96 8.70 o 8 13 1 3.97 2.52 6.06 o -8 14 1 0.13 2.14 3.98 o -5 14 1 228.14 235.32 15.50 o -4 14 1 89.99 109.74 12.88 o -3 14 1 2668.48 2685.47 54.09 o -2 14 1 1363.94 1409.82 36.08 o -1 14 1 1046.87 1137.27 29.22 o 0 14 1 3215.34 3298.65 75.72 o 1 14 1 20.46 12.29 3.33 o 2 14 1 3447.03 3314.57 71.05 o 3 14 1 16.05 16.26 4.64 o 4 14 1 31.34 36.41 10.42 o 5 14 1 226.57 212.92 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