#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181265 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234305.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_2234305_Fobs loop_ _publ_author_name 'Yang, Jing' 'Chen, Na' 'Sun, Hao' 'Cao, Xiao-Xia' 'Liu, Deng-Ke' _publ_section_title ; 5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate ; _journal_coeditor_code KP2393 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1053 _journal_volume 68 _journal_year 2012 _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 99.098 _cell_angle_gamma 90.000 _cell_length_a 14.5262 _cell_length_b 6.1065 _cell_length_c 17.4905 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file kp2393Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.47 _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 0 250.03 252.71 3.54 o 4 0 0 7974.25 7112.84 309.67 o 6 0 0 239.07 250.67 4.48 o 8 0 0 340.76 347.28 10.88 o 10 0 0 60.33 55.13 3.85 o 12 0 0 421.14 401.50 9.04 o 14 0 0 135.89 100.25 9.29 o 16 0 0 20.88 31.47 11.97 o 1 1 0 2264.43 2134.77 24.61 o 2 1 0 4189.88 3731.63 31.95 o 3 1 0 36.74 37.90 1.16 o 4 1 0 841.46 852.97 11.81 o 5 1 0 567.14 528.18 6.28 o 6 1 0 129.98 97.65 3.21 o 7 1 0 68.25 68.56 3.51 o 8 1 0 351.08 387.42 11.83 o 9 1 0 227.45 200.22 8.94 o 10 1 0 783.76 790.65 38.47 o 11 1 0 590.65 612.62 14.39 o 12 1 0 2703.44 2816.69 41.94 o 13 1 0 1349.18 1472.61 31.03 o 14 1 0 2.77 2.00 1.36 o 15 1 0 0.22 3.03 2.13 o 16 1 0 543.19 532.73 20.78 o 0 2 0 725.47 689.22 10.03 o 1 2 0 2803.32 2760.18 30.34 o 2 2 0 1814.52 1853.88 17.78 o 3 2 0 591.85 529.18 5.81 o 4 2 0 673.56 678.96 9.16 o 5 2 0 609.78 636.14 15.84 o 6 2 0 27.19 34.44 2.52 o 7 2 0 37.37 38.34 3.03 o 8 2 0 35.86 45.36 4.02 o 9 2 0 776.53 752.35 14.94 o 10 2 0 46.30 51.50 2.23 o 11 2 0 3062.12 3159.57 55.72 o 12 2 0 174.95 183.04 8.59 o 13 2 0 3.94 5.70 3.20 o 14 2 0 160.37 154.61 9.96 o 15 2 0 1143.50 1207.88 50.83 o 16 2 0 26.00 19.64 10.85 o 1 3 0 2668.25 2654.90 48.40 o 2 3 0 173.17 151.23 5.43 o 3 3 0 320.76 397.86 7.06 o 4 3 0 696.20 825.48 15.19 o 5 3 0 72.05 65.78 4.49 o 6 3 0 225.12 227.70 5.49 o 7 3 0 47.82 42.01 3.11 o 8 3 0 2.19 4.65 1.56 o 9 3 0 1.65 0.99 0.76 o 10 3 0 582.20 571.63 19.44 o 11 3 0 118.18 115.40 7.04 o 12 3 0 198.61 214.33 9.13 o 13 3 0 527.83 530.21 14.44 o 14 3 0 85.74 84.65 7.93 o 15 3 0 44.53 38.69 11.78 o 0 4 0 932.19 874.03 19.82 o 1 4 0 1615.90 1702.37 22.17 o 2 4 0 1.94 4.00 1.50 o 3 4 0 218.48 199.21 7.85 o 4 4 0 1099.46 1123.52 17.66 o 5 4 0 410.85 442.93 10.19 o 6 4 0 76.25 73.33 4.74 o 7 4 0 69.22 55.49 4.44 o 8 4 0 439.82 399.17 16.71 o 9 4 0 341.54 308.68 10.94 o 10 4 0 162.46 191.91 10.47 o 11 4 0 614.20 622.26 14.37 o 12 4 0 367.07 375.54 12.60 o 13 4 0 112.20 120.05 11.44 o 14 4 0 183.54 188.60 10.25 o 1 5 0 504.25 508.18 22.09 o 2 5 0 924.13 920.81 17.49 o 3 5 0 54.10 51.21 4.49 o 4 5 0 158.80 150.54 6.79 o 5 5 0 397.44 375.01 11.88 o 6 5 0 304.19 297.48 10.09 o 7 5 0 42.86 39.73 3.79 o 8 5 0 2.51 3.72 3.35 o 9 5 0 17.87 16.46 8.14 o 10 5 0 65.68 74.71 7.16 o 11 5 0 15.02 14.61 6.65 o 12 5 0 171.02 166.66 10.30 o 0 6 0 1741.34 1913.63 105.05 o 1 6 0 339.35 345.69 11.50 o 2 6 0 200.54 202.49 8.55 o 3 6 0 2.61 2.50 2.97 o 4 6 0 581.86 601.75 22.11 o 5 6 0 3.03 2.81 2.18 o 6 6 0 60.85 55.98 8.87 o 7 6 0 12.58 13.91 4.64 o 8 6 0 61.59 78.42 6.76 o 9 6 0 94.64 98.59 7.61 o 1 7 0 122.24 121.30 8.46 o 2 7 0 77.41 86.76 6.87 o 3 7 0 4.06 1.99 2.58 o 4 7 0 354.01 361.74 16.50 o -17 0 1 216.38 226.57 16.53 o -15 0 1 128.82 138.37 11.18 o -13 0 1 1081.21 1112.37 37.94 o -11 0 1 947.46 974.52 29.11 o -9 0 1 60.76 68.40 3.72 o -7 0 1 16230.22 17045.55 1193.64 o -5 0 1 439.76 383.63 7.58 o -3 0 1 1440.22 1280.66 13.05 o -1 0 1 3321.86 2914.68 36.06 o 1 0 1 49.91 46.98 1.03 o 3 0 1 13070.39 12292.48 436.23 o 5 0 1 2603.31 2421.97 26.28 o 7 0 1 6146.11 6221.06 185.93 o 9 0 1 709.78 724.10 21.97 o 11 0 1 1796.98 1793.97 33.22 o 13 0 1 1237.58 1216.45 34.45 o 15 0 1 763.47 846.98 35.44 o -17 1 1 166.67 172.00 9.66 o -16 1 1 2.00 2.05 1.94 o -15 1 1 63.49 46.04 6.38 o -14 1 1 68.59 56.67 7.18 o -13 1 1 0.43 0.98 1.18 o -12 1 1 1445.44 1424.50 29.95 o -11 1 1 1543.32 1603.22 45.29 o -10 1 1 142.63 132.02 6.60 o -9 1 1 3175.75 3260.11 43.38 o -8 1 1 1494.53 1580.81 19.17 o -7 1 1 374.11 389.56 7.69 o -6 1 1 422.53 419.21 6.05 o -5 1 1 1886.15 1692.11 24.91 o -4 1 1 434.52 367.77 4.64 o -3 1 1 1089.87 1077.29 11.31 o -2 1 1 7618.76 6563.95 142.61 o -1 1 1 3707.25 3300.44 24.22 o 0 1 1 2769.21 2685.51 31.90 o 1 1 1 382.97 398.61 3.63 o 2 1 1 4931.58 4572.21 84.18 o 3 1 1 231.25 273.40 4.89 o 4 1 1 14.95 16.63 1.16 o 5 1 1 1333.40 1327.53 17.17 o 6 1 1 3268.18 3269.73 63.05 o 7 1 1 5580.88 5518.35 66.34 o 8 1 1 1008.71 1085.60 11.95 o 9 1 1 1243.42 1278.52 21.63 o 10 1 1 300.81 309.24 9.73 o 11 1 1 876.20 853.41 17.08 o 12 1 1 244.53 260.23 9.01 o 13 1 1 681.05 665.45 14.01 o 14 1 1 0.82 3.55 2.13 o 15 1 1 4.83 5.85 3.26 o 16 1 1 80.09 75.25 8.18 o -16 2 1 50.92 47.12 4.74 o -15 2 1 179.82 179.52 8.28 o -14 2 1 210.21 209.47 8.26 o -13 2 1 85.32 87.69 6.06 o -12 2 1 28.72 30.86 5.70 o -11 2 1 477.56 465.94 13.83 o -10 2 1 2.49 2.17 1.04 o -9 2 1 873.91 885.19 18.39 o -8 2 1 778.17 753.21 11.06 o -7 2 1 316.60 275.69 6.43 o -6 2 1 2800.88 2769.06 81.61 o -5 2 1 3017.95 3302.73 39.50 o -4 2 1 5782.38 5717.80 54.83 o -3 2 1 4924.16 4825.49 105.44 o -2 2 1 1996.20 1935.13 10.80 o -1 2 1 11.96 15.04 1.24 o 0 2 1 483.14 463.16 6.14 o 1 2 1 3.22 1.62 0.51 o 2 2 1 603.01 599.60 4.78 o 3 2 1 4.71 11.28 1.54 o 4 2 1 4274.85 4371.65 36.55 o 5 2 1 171.98 247.56 4.07 o 6 2 1 59.32 47.55 3.00 o 7 2 1 565.02 613.27 8.09 o 8 2 1 2233.52 2317.91 33.04 o 9 2 1 36.54 29.37 7.08 o 10 2 1 224.96 219.87 8.83 o 11 2 1 115.80 119.21 6.71 o 12 2 1 50.23 54.63 13.23 o 13 2 1 59.87 53.07 6.80 o 14 2 1 122.99 105.69 12.30 o 15 2 1 76.51 74.46 8.25 o 16 2 1 12.95 11.08 5.01 o -15 3 1 86.22 80.39 8.44 o -14 3 1 2.41 1.80 1.90 o -13 3 1 64.36 64.61 6.55 o -12 3 1 547.70 523.17 18.86 o -11 3 1 165.91 169.40 9.41 o -10 3 1 0.22 1.51 1.51 o -9 3 1 99.93 93.34 5.75 o -8 3 1 3401.35 3212.85 101.50 o -7 3 1 96.41 99.17 4.53 o -6 3 1 1002.83 1071.51 18.13 o -5 3 1 632.56 741.51 23.59 o -4 3 1 4595.85 4769.90 119.08 o -3 3 1 119.81 133.03 6.07 o -2 3 1 2450.11 2573.44 25.64 o -1 3 1 148.88 160.80 5.27 o 0 3 1 51.33 57.78 2.65 o 1 3 1 186.91 192.93 4.47 o 2 3 1 267.60 299.39 5.98 o 3 3 1 124.31 118.24 5.03 o 4 3 1 659.83 694.89 10.15 o 5 3 1 489.33 462.49 10.48 o 6 3 1 509.80 436.84 9.55 o 7 3 1 19.28 22.06 3.38 o 8 3 1 91.21 80.27 4.12 o 9 3 1 536.44 496.31 20.60 o 10 3 1 8.05 11.98 4.80 o 11 3 1 238.42 199.16 10.47 o 12 3 1 0.80 0.50 2.33 o 13 3 1 61.86 64.92 8.55 o 14 3 1 205.62 189.19 15.02 o 15 3 1 0.39 3.09 3.24 o -14 4 1 259.85 286.05 15.64 o -13 4 1 1.05 1.82 2.69 o -12 4 1 29.54 32.58 12.16 o -11 4 1 23.89 26.93 8.15 o -10 4 1 164.15 164.03 9.27 o -9 4 1 73.47 83.66 7.32 o -8 4 1 173.03 166.97 8.03 o -7 4 1 505.77 497.81 11.83 o -6 4 1 1253.24 1199.33 23.65 o -5 4 1 292.52 318.21 8.16 o -4 4 1 507.91 554.12 10.75 o -3 4 1 9.90 10.59 2.90 o -2 4 1 70.31 84.22 4.53 o -1 4 1 657.09 694.64 12.14 o 0 4 1 251.85 262.75 8.41 o 1 4 1 38.23 39.24 3.44 o 2 4 1 175.83 172.06 5.43 o 3 4 1 20.94 29.71 3.44 o 4 4 1 380.97 398.25 10.14 o 5 4 1 1559.56 1605.01 25.47 o 6 4 1 753.17 766.44 15.95 o 7 4 1 566.13 569.77 14.49 o 8 4 1 2079.34 2002.31 55.32 o 9 4 1 193.57 186.12 9.82 o 10 4 1 39.33 30.72 9.77 o 11 4 1 649.97 655.59 16.11 o 12 4 1 1409.93 1453.05 43.42 o 13 4 1 12.03 17.51 8.37 o 14 4 1 21.94 22.43 8.43 o -12 5 1 0.08 0.36 2.90 o -11 5 1 362.24 346.44 17.67 o -10 5 1 1.55 2.82 2.32 o -9 5 1 360.60 378.67 12.39 o -8 5 1 111.35 104.86 6.22 o -7 5 1 583.19 564.78 15.93 o -6 5 1 0.33 2.47 1.81 o -5 5 1 1773.13 1798.33 42.70 o -4 5 1 163.22 162.52 6.97 o -3 5 1 0.14 2.78 2.17 o -2 5 1 1616.49 1715.70 35.07 o -1 5 1 496.82 502.23 12.15 o 0 5 1 83.46 82.22 5.23 o 1 5 1 46.38 50.69 5.22 o 2 5 1 2.32 3.16 1.91 o 3 5 1 109.90 108.65 5.84 o 4 5 1 0.26 0.50 2.15 o 5 5 1 20.84 24.26 6.49 o 6 5 1 244.02 224.90 8.07 o 7 5 1 453.87 456.89 13.83 o 8 5 1 74.31 46.89 6.29 o 9 5 1 301.89 260.16 12.29 o 10 5 1 140.24 126.22 8.52 o 11 5 1 794.14 785.88 35.13 o 12 5 1 272.37 280.60 15.87 o -9 6 1 70.33 65.80 6.44 o -8 6 1 17.77 18.39 6.67 o -7 6 1 729.15 719.70 18.68 o -6 6 1 302.27 319.10 10.80 o -5 6 1 72.58 73.37 6.11 o -4 6 1 9.26 6.88 2.70 o -3 6 1 1645.00 1741.94 26.20 o -2 6 1 3.99 4.86 2.59 o -1 6 1 968.92 1011.88 26.01 o 0 6 1 244.21 247.84 9.98 o 1 6 1 89.50 85.48 7.86 o 2 6 1 145.71 152.08 8.42 o 3 6 1 101.17 103.09 6.73 o 4 6 1 2.54 2.04 2.03 o 5 6 1 280.54 312.06 9.77 o 6 6 1 0.40 0.78 1.88 o 7 6 1 59.02 67.52 6.10 o 8 6 1 2.35 1.76 2.07 o 9 6 1 269.19 284.37 15.65 o -4 7 1 34.26 32.51 6.49 o -3 7 1 24.66 23.08 8.23 o -2 7 1 27.44 22.87 8.22 o -1 7 1 47.88 49.49 7.54 o 0 7 1 58.98 68.70 5.04 o 1 7 1 49.02 42.18 5.03 o 2 7 1 168.10 162.87 12.02 o 3 7 1 14.92 12.21 6.89 o 4 7 1 112.94 121.05 7.67 o -16 0 2 135.27 133.51 13.86 o -14 0 2 403.01 406.69 18.32 o -12 0 2 52.96 44.76 10.13 o -10 0 2 1094.72 1070.76 30.76 o -8 0 2 0.52 0.56 0.69 o -6 0 2 7223.70 7044.63 140.99 o -4 0 2 4900.13 4352.46 119.76 o -2 0 2 4806.12 4395.21 46.67 o 0 0 2 8.88 9.04 0.47 o 2 0 2 5960.71 5479.22 137.71 o 4 0 2 351.59 299.66 8.29 o 6 0 2 14.76 3.04 1.48 o 8 0 2 1118.65 1194.36 37.05 o 10 0 2 369.41 369.02 8.34 o 12 0 2 0.04 0.75 1.20 o 14 0 2 71.94 64.86 8.50 o 16 0 2 794.20 824.81 48.30 o -17 1 2 52.80 54.83 5.44 o -16 1 2 7.54 10.86 4.11 o -15 1 2 128.42 131.79 7.47 o -14 1 2 599.73 632.25 19.81 o -13 1 2 14.94 13.13 1.89 o -12 1 2 631.39 619.86 16.43 o -11 1 2 586.56 621.44 22.10 o -10 1 2 198.18 194.49 8.86 o -9 1 2 90.37 113.08 6.02 o -8 1 2 264.09 354.55 7.51 o -7 1 2 839.13 1029.34 27.14 o -6 1 2 1315.95 1403.66 36.05 o -5 1 2 4.55 7.33 1.52 o -4 1 2 346.87 332.41 4.03 o -3 1 2 7.80 5.20 1.13 o -2 1 2 3689.30 3447.98 50.21 o -1 1 2 1158.72 1139.04 8.03 o 0 1 2 13028.17 11498.95 249.34 o 1 1 2 2116.81 1991.86 26.61 o 2 1 2 1005.02 966.44 6.75 o 3 1 2 738.67 708.32 6.49 o 4 1 2 4646.59 4345.43 49.43 o 5 1 2 2180.87 2337.50 40.60 o 6 1 2 2682.08 2817.72 24.22 o 7 1 2 688.03 841.65 24.83 o 8 1 2 445.72 468.01 17.98 o 9 1 2 40.38 40.28 2.86 o 10 1 2 3.59 3.64 1.30 o 11 1 2 2.14 3.55 1.20 o 12 1 2 54.45 55.82 2.87 o 13 1 2 161.99 173.99 6.98 o 14 1 2 129.91 151.28 7.53 o 15 1 2 396.26 372.96 24.23 o 16 1 2 56.20 55.95 4.91 o -16 2 2 115.70 111.24 9.27 o -15 2 2 75.01 86.15 9.09 o -14 2 2 228.76 221.83 8.23 o -13 2 2 1144.26 1238.03 37.75 o -12 2 2 113.86 109.49 6.54 o -11 2 2 1607.86 1673.45 33.16 o -10 2 2 2361.57 2322.96 73.90 o -9 2 2 579.20 519.05 13.64 o -8 2 2 100.17 106.07 4.59 o -7 2 2 15.83 16.89 1.71 o -6 2 2 662.14 763.94 20.47 o -5 2 2 0.59 5.53 1.24 o -4 2 2 1470.92 1567.28 22.45 o -3 2 2 51.43 68.90 2.39 o -2 2 2 2222.23 2259.38 16.25 o -1 2 2 170.52 153.25 2.19 o 0 2 2 509.72 524.68 9.38 o 1 2 2 542.46 477.45 5.40 o 2 2 2 407.86 424.72 5.56 o 3 2 2 1170.84 1187.80 12.26 o 4 2 2 180.40 238.55 4.00 o 5 2 2 477.05 379.92 6.79 o 6 2 2 265.27 274.99 7.51 o 7 2 2 110.56 102.17 5.23 o 8 2 2 0.53 6.40 1.99 o 9 2 2 2777.36 2749.16 150.30 o 10 2 2 102.00 118.22 6.95 o 11 2 2 54.16 52.38 4.40 o 12 2 2 7.33 9.41 4.00 o 13 2 2 0.63 3.58 1.97 o 14 2 2 71.86 74.19 5.53 o 15 2 2 91.10 90.21 7.11 o 16 2 2 481.18 502.29 21.38 o -15 3 2 1100.96 1173.91 53.11 o -14 3 2 6.26 4.15 3.07 o -13 3 2 222.73 234.24 9.54 o -12 3 2 18.50 14.07 5.59 o -11 3 2 2360.15 2434.10 66.42 o -10 3 2 2157.64 2062.14 85.66 o -9 3 2 833.17 833.39 20.32 o -8 3 2 152.61 145.83 6.01 o -7 3 2 680.06 736.19 12.62 o -6 3 2 145.19 111.51 5.24 o -5 3 2 4.89 6.20 1.95 o -4 3 2 1663.45 1907.73 19.93 o -3 3 2 433.11 531.07 10.37 o -2 3 2 1.23 2.41 0.87 o -1 3 2 3503.04 3493.21 32.92 o 0 3 2 158.81 182.28 4.67 o 1 3 2 940.05 924.62 13.01 o 2 3 2 52.53 37.84 2.17 o 3 3 2 910.28 726.31 17.45 o 4 3 2 1538.08 1693.57 32.91 o 5 3 2 84.22 83.15 4.99 o 6 3 2 32.82 33.91 3.56 o 7 3 2 425.87 368.73 10.74 o 8 3 2 456.54 450.60 13.25 o 9 3 2 59.75 59.08 4.69 o 10 3 2 752.26 724.02 22.36 o 11 3 2 571.87 576.09 19.23 o 12 3 2 44.96 43.60 6.38 o 13 3 2 120.86 120.50 8.17 o 14 3 2 5.62 6.62 2.77 o 15 3 2 764.01 788.43 37.25 o -14 4 2 57.25 62.99 7.06 o -13 4 2 1053.36 1024.01 44.05 o -12 4 2 531.93 506.73 14.38 o -11 4 2 1104.00 1119.14 20.23 o -10 4 2 734.38 791.24 23.23 o -9 4 2 0.36 3.10 3.66 o -8 4 2 0.96 1.97 1.62 o -7 4 2 400.14 397.93 9.93 o -6 4 2 25.85 30.37 7.83 o -5 4 2 7.71 12.55 2.72 o -4 4 2 0.01 2.12 1.60 o -3 4 2 1073.04 1160.61 17.82 o -2 4 2 82.09 77.66 4.84 o -1 4 2 560.36 568.17 10.38 o 0 4 2 215.03 194.42 7.69 o 1 4 2 1689.78 1649.74 39.82 o 2 4 2 1317.07 1334.89 19.79 o 3 4 2 93.36 102.72 5.03 o 4 4 2 321.65 316.50 9.98 o 5 4 2 2961.55 3293.27 97.21 o 6 4 2 1181.27 1221.31 26.17 o 7 4 2 178.35 166.30 8.94 o 8 4 2 169.77 165.25 8.77 o 9 4 2 189.65 164.70 8.89 o 10 4 2 0.09 1.88 2.34 o 11 4 2 695.29 686.13 18.17 o 12 4 2 385.48 393.81 12.69 o 13 4 2 91.50 91.98 8.38 o -12 5 2 166.05 182.21 13.32 o -11 5 2 205.83 197.04 10.00 o -10 5 2 227.56 227.46 8.89 o -9 5 2 96.69 82.09 6.59 o -8 5 2 243.20 289.06 10.40 o -7 5 2 0.00 0.72 1.85 o -6 5 2 22.68 26.65 7.51 o -5 5 2 79.49 74.46 4.55 o -4 5 2 147.26 147.34 6.57 o -3 5 2 209.81 218.63 9.23 o -2 5 2 26.44 23.02 6.95 o -1 5 2 14.22 14.69 4.78 o 0 5 2 3383.36 3629.64 95.16 o 1 5 2 851.92 864.06 16.68 o 2 5 2 2064.60 2102.45 35.18 o 3 5 2 5.71 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