#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211487.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_2211487_Fobs loop_ _publ_author_name 'Zou, Zhi-Hong' 'Zhang, Hui-Bing' 'Huang, Wen-Long' _publ_section_title ; 2-Chloroacetyl-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline ; _journal_coeditor_code KJ2032 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5918 _journal_page_last o5919 _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 90.000 _cell_angle_beta 92.240 _cell_angle_gamma 90.000 _cell_length_a 16.3800 _cell_length_b 15.3960 _cell_length_c 16.5360 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file kj2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 432.67 _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 34683.09 32130.26 382.53 o 4 0 0 12385.75 10407.12 283.96 o 6 0 0 2977.47 2711.62 42.99 o 8 0 0 2686.28 2728.41 50.78 o 10 0 0 197.04 244.03 20.73 o 12 0 0 80.00 91.01 20.97 o 14 0 0 29.28 51.70 21.44 o 16 0 0 188.46 147.49 37.17 o 18 0 0 0.35 -30.26 31.68 o 20 0 0 36.87 0.00 43.12 o 1 1 0 2471.00 2243.37 19.09 o 2 1 0 18049.30 14009.45 254.76 o 3 1 0 3409.19 2817.05 31.26 o 4 1 0 4554.99 4217.95 43.89 o 5 1 0 8490.58 7476.52 65.07 o 6 1 0 370.31 362.94 18.12 o 7 1 0 5335.38 5185.94 64.39 o 8 1 0 6243.22 6348.25 76.96 o 9 1 0 7568.24 7812.35 91.77 o 10 1 0 287.94 210.93 31.22 o 11 1 0 478.62 508.75 30.75 o 12 1 0 8.33 -8.34 22.87 o 13 1 0 21.14 20.01 21.92 o 14 1 0 65.84 124.37 28.83 o 15 1 0 269.71 234.97 39.32 o 16 1 0 7.14 41.93 29.54 o 17 1 0 0.14 41.21 29.30 o 18 1 0 10.60 0.00 33.35 o 19 1 0 0.79 -25.25 34.54 o 20 1 0 6.05 27.40 35.26 o 0 2 0 0.04 13.58 4.53 o 1 2 0 229.67 218.56 8.35 o 2 2 0 1510.42 1397.88 21.38 o 3 2 0 27.62 14.77 7.86 o 4 2 0 1201.09 1102.74 24.16 o 5 2 0 2.66 -4.53 7.86 o 6 2 0 158.83 128.70 13.58 o 7 2 0 224.16 200.45 17.64 o 8 2 0 66.86 41.46 15.96 o 9 2 0 372.82 358.77 23.60 o 10 2 0 13.25 30.97 17.15 o 11 2 0 230.05 240.69 26.21 o 12 2 0 127.61 112.70 26.92 o 13 2 0 144.46 145.82 28.12 o 14 2 0 297.00 261.67 36.94 o 15 2 0 80.20 83.39 32.88 o 16 2 0 26.26 4.05 34.07 o 17 2 0 16.72 37.16 31.68 o 18 2 0 8.08 25.97 35.26 o 19 2 0 1.69 -36.69 36.69 o 20 2 0 0.10 8.34 39.55 o 1 3 0 632.57 623.93 16.01 o 2 3 0 154.94 182.37 11.20 o 3 3 0 5224.48 4842.61 48.81 o 4 3 0 2992.66 2753.67 40.16 o 5 3 0 1033.19 947.03 26.52 o 6 3 0 34.05 6.67 11.67 o 7 3 0 77.40 57.66 12.63 o 8 3 0 11.42 7.62 15.49 o 9 3 0 221.89 184.46 22.16 o 10 3 0 1970.19 2078.35 53.53 o 11 3 0 327.25 332.49 27.41 o 12 3 0 325.27 315.79 33.37 o 13 3 0 131.39 115.56 28.35 o 14 3 0 216.15 236.86 33.12 o 15 3 0 543.10 597.13 46.24 o 16 3 0 116.23 102.21 37.64 o 17 3 0 9.92 -13.34 36.21 o 18 3 0 17.20 40.74 35.02 o 19 3 0 57.22 139.37 32.88 o 0 4 0 37502.11 36948.64 580.41 o 1 4 0 2336.60 2013.46 31.96 o 2 4 0 108.20 134.89 11.44 o 3 4 0 1017.51 900.03 24.14 o 4 4 0 7039.74 7011.18 67.77 o 5 4 0 2819.87 2639.17 44.86 o 6 4 0 954.65 998.16 31.27 o 7 4 0 14035.75 13256.28 112.40 o 8 4 0 761.56 725.46 31.49 o 9 4 0 302.33 380.17 24.79 o 10 4 0 2062.64 2039.96 54.73 o 11 4 0 733.35 737.37 36.73 o 12 4 0 628.96 560.54 37.91 o 13 4 0 459.18 502.00 37.42 o 14 4 0 100.30 109.60 31.69 o 15 4 0 632.46 652.25 47.68 o 16 4 0 673.33 692.31 49.59 o 17 4 0 0.62 -33.59 35.02 o 18 4 0 164.73 177.51 37.17 o 19 4 0 6.22 -15.72 38.36 o 1 5 0 156.33 186.38 13.35 o 2 5 0 410.55 394.50 17.41 o 3 5 0 7839.66 7811.55 73.20 o 4 5 0 722.36 602.60 23.87 o 5 5 0 751.73 619.25 24.58 o 6 5 0 185.22 198.04 17.87 o 7 5 0 570.86 573.08 27.19 o 8 5 0 2845.94 2647.50 56.02 o 9 5 0 157.78 156.32 22.40 o 10 5 0 506.51 520.20 32.42 o 11 5 0 6.89 14.06 20.96 o 12 5 0 1.63 10.72 22.39 o 13 5 0 784.48 772.36 44.35 o 14 5 0 98.82 120.32 33.12 o 15 5 0 29.05 86.96 34.78 o 16 5 0 213.83 230.66 38.36 o 17 5 0 105.75 147.48 38.12 o 18 5 0 21.02 -22.16 36.69 o 19 5 0 4.67 -40.02 40.02 o 0 6 0 1089.65 1101.78 30.10 o 1 6 0 499.78 463.47 21.47 o 2 6 0 5.58 1.43 11.20 o 3 6 0 536.16 511.40 22.90 o 4 6 0 127.34 129.39 15.97 o 5 6 0 585.79 538.56 26.47 o 6 6 0 235.42 219.03 21.69 o 7 6 0 29.57 57.65 16.20 o 8 6 0 569.57 550.10 31.71 o 9 6 0 253.68 301.24 25.98 o 10 6 0 172.29 171.57 25.73 o 11 6 0 46.56 112.45 23.11 o 12 6 0 33.12 25.73 25.97 o 13 6 0 31.80 8.81 28.59 o 14 6 0 26.75 39.55 29.30 o 15 6 0 3.66 -33.35 33.35 o 16 6 0 174.61 210.87 40.74 o 17 6 0 13.87 19.06 33.59 o 18 6 0 26.66 50.98 37.16 o 19 6 0 31.14 40.98 38.83 o 1 7 0 644.34 697.33 27.91 o 2 7 0 5134.95 5650.59 71.29 o 3 7 0 2634.07 3029.63 54.37 o 4 7 0 2881.47 3178.34 56.54 o 5 7 0 292.49 260.52 22.88 o 6 7 0 419.42 466.31 26.94 o 7 7 0 0.91 -4.53 17.39 o 8 7 0 337.33 316.29 26.93 o 9 7 0 191.94 153.70 25.50 o 10 7 0 1.34 21.68 21.92 o 11 7 0 1557.56 1552.52 58.00 o 12 7 0 1251.22 1202.96 54.64 o 13 7 0 7.40 -9.05 28.59 o 14 7 0 0.70 -13.58 29.06 o 15 7 0 3.63 61.22 30.02 o 16 7 0 46.09 47.65 35.02 o 17 7 0 6.21 19.53 32.88 o 18 7 0 0.05 -2.62 34.30 o 0 8 0 4237.89 4709.26 69.41 o 1 8 0 154.92 142.74 19.30 o 2 8 0 3.14 10.72 16.20 o 3 8 0 180.62 184.45 20.73 o 4 8 0 10.15 32.40 14.77 o 5 8 0 313.78 309.62 24.07 o 6 8 0 4618.66 4259.97 74.16 o 7 8 0 516.58 555.98 31.71 o 8 8 0 258.20 252.85 27.88 o 9 8 0 684.24 610.19 39.11 o 10 8 0 9760.72 9817.07 129.53 o 11 8 0 7026.76 7109.38 116.77 o 12 8 0 3161.48 3180.33 83.69 o 13 8 0 1233.73 1139.81 57.97 o 14 8 0 4.93 4.05 31.21 o 15 8 0 68.88 55.27 35.02 o 16 8 0 11.58 23.58 33.11 o 17 8 0 10.60 -2.62 34.78 o 18 8 0 4.29 29.78 33.11 o 1 9 0 484.28 523.35 29.33 o 2 9 0 1210.27 1277.14 42.25 o 3 9 0 445.65 468.70 29.32 o 4 9 0 268.14 301.25 27.41 o 5 9 0 939.09 977.20 38.41 o 6 9 0 154.83 127.72 22.64 o 7 9 0 280.68 204.72 28.36 o 8 9 0 1241.38 1288.59 50.35 o 9 9 0 1982.23 1939.60 62.34 o 10 9 0 167.49 118.90 33.12 o 11 9 0 149.19 98.64 33.36 o 12 9 0 32.69 -11.20 32.88 o 13 9 0 124.90 201.81 34.55 o 14 9 0 279.24 237.34 40.51 o 15 9 0 1.18 2.38 32.16 o 16 9 0 30.53 -34.31 37.88 o 17 9 0 31.77 -26.21 35.74 o 0 10 0 2104.28 1931.72 52.82 o 1 10 0 51.94 68.85 18.58 o 2 10 0 1547.17 1580.60 48.95 o 3 10 0 206.68 245.93 25.98 o 4 10 0 559.63 597.02 36.00 o 5 10 0 185.60 120.58 28.12 o 6 10 0 976.51 1013.36 44.37 o 7 10 0 11.29 23.82 23.82 o 8 10 0 1.46 -15.72 25.73 o 9 10 0 55.12 68.38 27.40 o 10 10 0 132.57 45.99 31.45 o 11 10 0 10.23 -13.10 28.83 o 12 10 0 36.99 25.97 32.16 o 13 10 0 24.43 44.79 31.21 o 14 10 0 88.76 120.32 36.45 o 15 10 0 17.27 -35.73 35.73 o 16 10 0 32.15 64.56 35.74 o 17 10 0 2.24 -36.45 36.45 o 1 11 0 3.11 31.68 20.25 o 2 11 0 51.67 8.34 24.30 o 3 11 0 258.97 254.28 27.88 o 4 11 0 473.91 467.71 36.00 o 5 11 0 0.68 -19.30 25.49 o 6 11 0 225.94 224.00 30.26 o 7 11 0 66.35 47.17 27.16 o 8 11 0 59.35 10.24 26.45 o 9 11 0 4.84 0.00 25.49 o 10 11 0 96.01 117.70 33.12 o 11 11 0 1.88 -7.86 31.45 o 12 11 0 66.75 95.77 33.12 o 13 11 0 1.00 15.72 32.88 o 14 11 0 1.81 31.21 33.35 o 15 11 0 1.20 68.85 34.54 o 16 11 0 18.44 10.72 38.36 o 0 12 0 111.30 142.72 26.92 o 1 12 0 27.85 12.39 26.92 o 2 12 0 1.81 40.26 25.49 o 3 12 0 634.63 578.42 43.87 o 4 12 0 5340.17 5390.13 99.29 o 5 12 0 685.35 864.79 47.69 o 6 12 0 277.59 238.07 38.37 o 7 12 0 338.78 329.36 37.42 o 8 12 0 146.94 194.19 32.64 o 9 12 0 168.78 126.05 37.89 o 10 12 0 199.37 152.98 37.89 o 11 12 0 99.16 34.31 35.26 o 12 12 0 201.81 249.48 42.89 o 13 12 0 10.64 0.00 34.78 o 14 12 0 81.40 139.37 35.74 o 15 12 0 0.44 50.98 37.16 o 1 13 0 147.16 152.73 33.60 o 2 13 0 89.60 87.20 30.26 o 3 13 0 165.32 165.84 37.65 o 4 13 0 90.01 66.95 33.12 o 5 13 0 301.70 263.34 36.70 o 6 13 0 651.66 680.65 45.30 o 7 13 0 17.24 36.69 30.97 o 8 13 0 206.68 200.40 36.22 o 9 13 0 874.84 944.02 55.56 o 10 13 0 1.54 52.65 31.21 o 11 13 0 74.45 89.58 37.17 o 12 13 0 158.34 169.17 40.51 o 13 13 0 107.03 96.73 38.60 o 14 13 0 89.05 21.44 40.74 o 0 14 0 299.18 265.72 35.75 o 1 14 0 65.63 151.52 29.07 o 2 14 0 257.60 315.98 36.22 o 3 14 0 184.80 207.06 35.74 o 4 14 0 155.16 181.32 35.26 o 5 14 0 76.26 43.36 32.40 o 6 14 0 340.51 306.00 40.75 o 7 14 0 74.72 121.27 34.55 o 8 14 0 146.95 127.95 37.88 o 9 14 0 29.69 81.24 34.07 o 10 14 0 14.48 37.64 34.54 o 11 14 0 60.86 24.54 38.60 o 12 14 0 0.03 -17.87 38.83 o 13 14 0 154.05 132.71 44.08 o 1 15 0 2.16 -30.73 30.73 o 2 15 0 8.14 -31.92 32.88 o 3 15 0 15.58 14.53 33.59 o 4 15 0 27.76 6.43 29.54 o 5 15 0 0.11 -10.48 31.92 o 6 15 0 64.12 156.53 34.55 o 7 15 0 17.94 -33.35 33.35 o 8 15 0 0.00 -2.38 33.35 o 9 15 0 16.55 36.45 35.50 o 10 15 0 0.02 -37.16 37.16 o 11 15 0 15.37 50.03 38.83 o 12 15 0 60.55 96.49 39.31 o 0 16 0 251.53 296.43 45.28 o 1 16 0 54.66 83.15 36.93 o 2 16 0 0.16 -29.06 29.06 o 3 16 0 28.19 61.23 35.02 o 4 16 0 6.17 -9.05 35.26 o 5 16 0 0.67 2.38 34.07 o 6 16 0 2.18 21.68 31.92 o 7 16 0 11.47 -34.54 34.54 o 8 16 0 47.28 12.63 36.21 o 9 16 0 1.82 34.07 34.78 o 10 16 0 33.09 19.06 39.55 o 1 17 0 11.13 2.38 38.36 o 2 17 0 0.00 17.15 35.26 o 3 17 0 4.11 -36.93 36.93 o 4 17 0 5.04 2.38 35.26 o 5 17 0 23.84 -9.77 37.40 o 6 17 0 334.38 300.98 45.04 o 7 17 0 70.00 151.52 38.12 o 8 17 0 229.90 300.95 48.37 o 0 18 0 12.02 -20.25 38.12 o 1 18 0 0.88 -33.11 40.74 o 2 18 0 0.08 -33.59 33.59 o 3 18 0 3.10 -40.26 40.26 o 4 18 0 179.14 311.65 44.08 o 5 18 0 0.07 10.96 42.40 o 6 18 0 76.71 115.07 43.36 o -19 0 1 1.67 30.26 32.88 o -17 0 1 1.41 13.10 32.16 o -15 0 1 0.33 -23.58 28.59 o -13 0 1 226.16 236.15 28.12 o -11 0 1 477.60 500.40 31.23 o -9 0 1 928.03 975.30 35.56 o -7 0 1 1.76 4.53 9.53 o -5 0 1 11.59 12.39 8.58 o -3 0 1 92.32 79.37 6.67 o -1 0 1 507.28 492.72 9.35 o 1 0 1 12.71 13.10 3.10 o 3 0 1 350.40 332.44 12.17 o 5 0 1 429.13 405.78 16.70 o 7 0 1 1035.31 918.66 29.13 o 9 0 1 864.50 842.51 33.40 o 11 0 1 744.60 781.08 36.49 o 13 0 1 257.43 306.70 28.84 o 15 0 1 123.56 134.14 32.64 o 17 0 1 163.34 154.40 34.79 o 19 0 1 0.44 0.00 35.02 o -20 1 1 0.95 0.00 36.93 o -19 1 1 41.99 53.13 32.64 o -18 1 1 11.14 -14.06 31.92 o -17 1 1 19.26 -12.86 31.21 o -16 1 1 12.21 -10.01 31.21 o -15 1 1 307.88 396.08 36.46 o -14 1 1 37.53 78.86 26.21 o -13 1 1 23.12 1.43 25.49 o -12 1 1 32.86 51.46 20.49 o -11 1 1 79.25 104.12 18.82 o -10 1 1 219.59 240.94 23.12 o -9 1 1 1586.06 1589.75 42.53 o -8 1 1 5969.75 5860.68 74.74 o -7 1 1 5192.70 5260.90 65.33 o -6 1 1 789.26 775.40 24.35 o -5 1 1 301.43 264.45 14.78 o -4 1 1 1070.95 1055.65 22.73 o -3 1 1 1368.97 1247.37 21.35 o -2 1 1 4996.74 4254.92 33.95 o -1 1 1 913.17 914.63 13.93 o 0 1 1 3288.08 3371.37 137.49 o 1 1 1 2875.84 2646.70 22.97 o 2 1 1 10892.13 8486.38 203.63 o 3 1 1 6678.67 5841.73 46.46 o 4 1 1 2172.37 2075.94 31.70 o 5 1 1 3799.19 3511.14 45.31 o 6 1 1 1133.82 978.22 28.19 o 7 1 1 47.10 70.29 13.82 o 8 1 1 6832.09 6942.01 81.38 o 9 1 1 5761.78 5852.64 79.43 o 10 1 1 522.73 492.13 30.76 o 11 1 1 1777.58 1753.27 51.83 o 12 1 1 493.17 530.18 36.95 o 13 1 1 384.09 320.34 32.89 o 14 1 1 61.42 62.42 28.35 o 15 1 1 22.84 -10.96 28.59 o 16 1 1 124.03 158.92 34.55 o 17 1 1 3.12 15.25 31.21 o 18 1 1 30.21 77.90 36.45 o 19 1 1 77.42 117.46 38.36 o 20 1 1 8.03 -42.17 42.17 o -20 2 1 29.10 -36.21 36.21 o -19 2 1 8.78 -2.62 38.83 o -18 2 1 269.26 297.39 46.71 o -17 2 1 113.22 113.41 35.74 o -16 2 1 58.64 66.47 35.74 o -15 2 1 260.35 281.19 37.65 o -14 2 1 786.83 858.67 47.45 o -13 2 1 202.67 182.77 30.50 o -12 2 1 53.73 81.72 20.97 o -11 2 1 1111.77 1062.59 41.76 o -10 2 1 2668.18 2511.05 57.90 o -9 2 1 3710.59 3816.99 65.47 o -8 2 1 1663.34 2004.86 45.65 o -7 2 1 880.09 758.82 26.97 o -6 2 1 1437.04 1175.43 30.61 o -5 2 1 230.69 208.83 14.54 o -4 2 1 19151.63 16954.22 392.77 o -3 2 1 440.33 438.46 14.80 o -2 2 1 18935.13 17915.62 335.05 o -1 2 1 729.19 794.13 15.56 o 0 2 1 3308.88 3123.26 127.05 o 1 2 1 15903.85 15032.10 278.65 o 2 2 1 56816.40 53087.26 616.54 o 3 2 1 34963.25 29418.38 485.63 o 4 2 1 31929.16 27340.77 511.42 o 5 2 1 4815.21 4115.84 50.73 o 6 2 1 369.22 393.44 18.60 o 7 2 1 4127.23 4011.31 58.66 o 8 2 1 2456.41 2226.00 48.59 o 9 2 1 198.18 273.34 23.59 o 10 2 1 1617.75 1638.52 48.25 o 11 2 1 1287.21 1353.81 46.78 o 12 2 1 224.01 234.01 31.46 o 13 2 1 18.49 34.31 23.82 o 14 2 1 305.88 232.36 33.36 o 15 2 1 2377.70 2440.04 75.96 o 16 2 1 70.70 85.29 35.26 o 17 2 1 43.30 61.70 33.59 o 18 2 1 510.41 598.25 52.20 o 19 2 1 64.81 64.33 37.88 o -19 3 1 0.48 28.35 33.35 o -18 3 1 5.34 -16.68 35.73 o -17 3 1 294.76 271.90 44.09 o -16 3 1 1363.98 1417.37 65.37 o -15 3 1 2153.99 2328.82 73.55 o -14 3 1 32.81 -22.39 33.83 o -13 3 1 300.22 252.62 32.41 o -12 3 1 143.37 97.93 29.07 o -11 3 1 39.65 10.48 19.77 o -10 3 1 508.58 477.56 29.56 o -9 3 1 750.59 766.90 33.16 o -8 3 1 1790.49 1930.04 45.66 o -7 3 1 6.03 10.96 11.44 o -6 3 1 1601.06 1557.78 35.39 o -5 3 1 1066.44 1084.23 28.19 o -4 3 1 378.02 306.73 15.03 o -3 3 1 7679.15 6741.79 58.02 o -2 3 1 6.79 25.49 7.39 o -1 3 1 481.46 436.70 14.33 o 0 3 1 0.20 49.05 28.35 o 1 3 1 10183.49 9524.23 60.82 o 2 3 1 55.91 58.62 9.53 o 3 3 1 1646.75 1486.98 27.80 o 4 3 1 3795.07 3606.57 45.80 o 5 3 1 23.22 8.34 9.77 o 6 3 1 968.70 917.86 28.65 o 7 3 1 822.54 661.76 26.49 o 8 3 1 30.33 27.64 15.25 o 9 3 1 0.17 0.00 14.77 o 10 3 1 1125.08 1055.31 40.33 o 11 3 1 318.86 353.22 29.32 o 12 3 1 669.24 648.09 40.54 o 13 3 1 35.42 -23.82 25.25 o 14 3 1 85.77 107.93 28.83 o 15 3 1 28.23 19.06 28.59 o 16 3 1 10.82 24.78 31.21 o 17 3 1 120.56 211.81 36.22 o 18 3 1 35.95 76.95 38.83 o 19 3 1 6.18 -25.73 38.59 o -19 4 1 15.54 18.34 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