#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206814.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_2206814_Fobs loop_ _publ_author_name 'Liu, He-Chao' 'Feng, Ya-Qing' _publ_section_title ; 3-Ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate diethyl ether hemisolvate ; _journal_coeditor_code WW6395 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3006 _journal_page_last o3007 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 132.932 _cell_angle_gamma 90.000 _cell_length_a 32.1337 _cell_length_b 10.8983 _cell_length_c 22.3387 _exptl_crystal_F_000 2424.00 _reflns_d_resolution_high 0.7982 _cod_data_source_file ww6395Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50424C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 690.13 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 3661.15 3496.07 69.50 o 4 0 0 7915.53 8462.99 152.18 o 6 0 0 268319.13 271704.16 2671.79 o 8 0 0 70329.38 72488.23 1250.61 o 10 0 0 928.74 918.08 75.41 o 12 0 0 60891.62 61985.22 998.03 o 14 0 0 4012.27 4040.74 163.54 o 16 0 0 2902.76 2905.97 154.91 o 18 0 0 11687.29 12498.35 345.25 o 20 0 0 134.47 -84.95 84.95 o 22 0 0 532.67 402.48 102.21 o 24 0 0 355.33 200.79 106.30 o 26 0 0 364.37 319.35 124.92 o 28 0 0 6.14 -5.45 110.39 o 1 1 0 3651.39 3550.18 81.54 o 3 1 0 49125.68 50127.99 961.24 o 5 1 0 2032.51 1845.61 43.13 o 7 1 0 31255.98 29559.08 260.31 o 9 1 0 10195.10 11162.53 161.47 o 11 1 0 1634.71 1629.11 50.78 o 13 1 0 2630.64 2463.13 66.19 o 15 1 0 792.61 831.49 53.26 o 17 1 0 371.52 205.13 102.21 o 19 1 0 3311.73 3146.93 126.88 o 21 1 0 6.89 -35.17 63.51 o 23 1 0 37.97 92.76 71.77 o 25 1 0 348.22 233.57 109.93 o 27 1 0 0.10 -75.65 75.65 o 29 1 0 2.95 -86.24 86.24 o 0 2 0 37543.36 34134.80 490.61 o 2 2 0 84410.16 82478.45 595.27 o 4 2 0 20222.41 19728.60 155.98 o 6 2 0 13456.75 13348.93 117.62 o 8 2 0 9113.89 9136.88 93.39 o 10 2 0 2146.62 2067.10 41.53 o 12 2 0 7784.19 7793.18 93.82 o 14 2 0 32.24 67.19 29.75 o 16 2 0 1754.18 2018.12 69.81 o 18 2 0 3271.51 3050.86 90.08 o 20 2 0 1816.67 1836.21 77.67 o 22 2 0 18.69 -56.49 56.49 o 24 2 0 128.53 154.35 73.36 o 26 2 0 14.30 -46.28 80.63 o 28 2 0 99.68 -53.93 93.56 o 1 3 0 23163.81 23502.40 212.26 o 3 3 0 16254.15 15133.74 127.37 o 5 3 0 4421.21 4301.49 53.15 o 7 3 0 261.46 246.47 33.31 o 9 3 0 796.34 720.69 28.09 o 11 3 0 21.04 34.40 30.29 o 13 3 0 451.29 414.63 40.82 o 15 3 0 526.47 470.53 34.35 o 17 3 0 35.61 37.05 59.15 o 19 3 0 220.52 189.14 63.24 o 21 3 0 209.18 200.14 50.90 o 23 3 0 219.27 144.32 53.58 o 25 3 0 251.97 243.59 129.69 o 27 3 0 0.36 -81.79 81.79 o 0 4 0 14253.04 14387.66 260.75 o 2 4 0 168.95 215.90 20.10 o 4 4 0 1978.21 2486.85 38.95 o 6 4 0 507.98 591.94 24.58 o 8 4 0 6470.16 6795.20 82.04 o 10 4 0 5036.95 5586.37 77.40 o 12 4 0 1740.31 1904.37 65.11 o 14 4 0 2280.01 2255.91 54.47 o 16 4 0 53.65 -22.08 33.38 o 18 4 0 1211.01 1184.86 67.79 o 20 4 0 678.02 613.03 62.49 o 22 4 0 28.87 6.68 46.46 o 24 4 0 73.59 45.86 54.62 o 26 4 0 2.16 -15.43 60.17 o 28 4 0 15.16 45.59 96.44 o 1 5 0 675.06 794.37 26.81 o 3 5 0 12032.77 13297.50 146.91 o 5 5 0 27559.40 28659.28 209.26 o 7 5 0 343.12 249.78 21.34 o 9 5 0 2064.23 2188.43 44.20 o 11 5 0 1215.37 1183.43 45.57 o 13 5 0 17.71 14.48 23.13 o 15 5 0 217.43 215.52 41.07 o 17 5 0 128.05 99.02 43.00 o 19 5 0 12.49 29.68 41.98 o 21 5 0 222.56 184.62 51.50 o 23 5 0 296.52 358.11 71.16 o 25 5 0 2.22 129.55 93.35 o 27 5 0 0.27 -158.42 178.07 o 0 6 0 2014.35 2026.50 95.85 o 2 6 0 846.92 1036.13 35.43 o 4 6 0 407.84 552.16 34.52 o 6 6 0 157.83 142.92 23.50 o 8 6 0 101.03 154.19 36.52 o 10 6 0 5844.25 5826.19 89.38 o 12 6 0 632.04 720.47 48.52 o 14 6 0 367.68 307.70 47.07 o 16 6 0 16.77 28.82 53.38 o 18 6 0 29.31 56.44 50.24 o 20 6 0 90.16 117.79 58.48 o 22 6 0 73.94 50.33 62.41 o 24 6 0 3.12 -82.78 125.61 o 26 6 0 5.51 -70.08 70.08 o 1 7 0 1290.96 1197.94 109.71 o 3 7 0 5678.90 6027.25 92.24 o 5 7 0 2709.22 2654.61 56.49 o 7 7 0 20.27 40.26 25.51 o 9 7 0 766.03 706.00 41.36 o 11 7 0 368.65 379.14 43.26 o 13 7 0 112.73 95.05 30.83 o 15 7 0 113.16 31.70 37.94 o 17 7 0 0.38 -6.28 38.91 o 19 7 0 12.17 -22.77 79.04 o 21 7 0 7.67 -18.35 60.57 o 23 7 0 111.94 186.02 71.66 o 25 7 0 21.15 -5.52 77.27 o 0 8 0 1069.66 1089.80 89.04 o 2 8 0 361.98 263.10 46.20 o 4 8 0 24.56 76.97 36.13 o 6 8 0 490.69 520.55 85.13 o 8 8 0 449.92 415.94 44.38 o 10 8 0 1439.03 1375.40 97.25 o 12 8 0 211.01 212.70 41.21 o 14 8 0 7.04 4.58 37.22 o 16 8 0 59.54 -18.86 43.83 o 18 8 0 33.41 120.45 65.12 o 20 8 0 14.81 21.65 50.11 o 22 8 0 7.33 -29.86 54.50 o 1 9 0 2981.10 2454.40 94.72 o 3 9 0 1398.43 1305.10 77.23 o 5 9 0 31.05 25.51 33.96 o 7 9 0 238.56 225.36 56.20 o 9 9 0 6.09 0.19 33.94 o 11 9 0 489.27 437.36 70.86 o 13 9 0 31.36 -14.66 49.87 o 15 9 0 176.72 165.99 59.08 o 17 9 0 34.23 58.53 57.02 o 19 9 0 124.71 35.10 59.71 o 21 9 0 10.86 38.11 88.36 o 0 10 0 2063.80 2004.70 131.28 o 2 10 0 0.00 53.60 50.11 o 4 10 0 461.27 412.33 51.56 o 6 10 0 65.20 94.29 42.04 o 8 10 0 160.86 152.51 43.82 o 10 10 0 116.34 88.97 46.27 o 12 10 0 74.33 4.07 40.19 o 14 10 0 6.76 8.22 57.96 o 16 10 0 25.38 120.09 63.09 o 18 10 0 21.44 17.24 62.24 o 20 10 0 23.29 67.10 69.92 o 1 11 0 273.78 317.55 61.19 o 3 11 0 521.22 644.62 75.36 o 5 11 0 252.43 248.03 48.47 o 7 11 0 51.59 59.23 43.95 o 9 11 0 23.72 40.09 43.44 o 11 11 0 114.75 71.48 50.47 o 13 11 0 53.47 88.33 65.33 o 15 11 0 137.07 13.54 67.13 o 17 11 0 100.84 81.41 72.31 o 0 12 0 41.60 -14.08 75.86 o 2 12 0 8.47 -14.88 54.58 o 4 12 0 4.95 43.70 46.38 o 6 12 0 91.60 75.88 50.00 o 8 12 0 3.30 -49.13 49.13 o 10 12 0 360.24 447.50 68.86 o 12 12 0 0.01 -12.14 71.53 o 14 12 0 5.56 -45.89 66.79 o 1 13 0 9.66 45.73 52.26 o 3 13 0 2.06 -9.39 50.99 o 5 13 0 38.61 0.68 53.13 o 7 13 0 53.77 7.34 54.80 o 9 13 0 389.42 406.82 90.01 o -29 1 1 59.29 104.99 87.69 o -27 1 1 7.84 -42.01 76.11 o -25 1 1 60.17 12.46 73.71 o -23 1 1 399.86 514.64 81.75 o -21 1 1 194.33 199.01 66.49 o -19 1 1 986.21 1238.74 95.91 o -17 1 1 8.13 -27.35 43.42 o -15 1 1 145.64 80.07 30.35 o -13 1 1 2172.98 2147.21 66.03 o -11 1 1 4174.45 4311.68 85.81 o -9 1 1 11124.34 10923.86 134.22 o -7 1 1 33644.44 34364.63 260.32 o -5 1 1 1295.59 1231.66 27.39 o -3 1 1 6183.71 6079.49 80.93 o -1 1 1 12564.48 12431.76 149.73 o 1 1 1 6158.25 6038.13 112.89 o 3 1 1 8.59 -10.13 10.13 o 5 1 1 33257.89 34711.98 310.53 o 7 1 1 25483.78 25678.79 248.09 o 9 1 1 11.32 16.89 29.36 o 11 1 1 1024.89 1053.09 45.48 o 13 1 1 1171.06 1174.73 55.67 o 15 1 1 4445.72 4458.24 99.07 o 17 1 1 2.77 61.08 50.38 o 19 1 1 1.78 32.43 58.77 o 21 1 1 85.56 158.30 70.33 o 23 1 1 130.35 138.65 70.99 o 25 1 1 43.26 -66.48 76.42 o 27 1 1 39.00 -79.18 79.18 o -30 2 1 4.83 -82.68 143.10 o -28 2 1 6.71 -77.09 95.17 o -26 2 1 117.14 246.83 85.86 o -24 2 1 47.69 -14.79 66.42 o -22 2 1 1.61 63.60 62.32 o -20 2 1 999.24 1267.87 69.90 o -18 2 1 68.34 38.01 36.25 o -16 2 1 118.51 127.50 35.15 o -14 2 1 1328.95 1331.51 40.79 o -12 2 1 41.39 83.22 17.11 o -10 2 1 891.63 903.03 28.78 o -8 2 1 1826.43 1836.72 35.69 o -6 2 1 188.07 241.76 16.28 o -4 2 1 334.71 423.32 14.02 o -2 2 1 3345.17 2829.53 36.30 o 0 2 1 1373.10 1344.15 19.43 o 2 2 1 30715.88 30474.60 292.98 o 4 2 1 14179.69 14303.89 121.04 o 6 2 1 3007.35 2644.74 40.90 o 8 2 1 25.59 43.35 12.77 o 10 2 1 14823.19 15494.86 146.51 o 12 2 1 97.53 95.53 27.60 o 14 2 1 3781.50 3888.46 89.98 o 16 2 1 30.35 40.58 34.38 o 18 2 1 424.19 436.86 86.05 o 20 2 1 180.99 216.03 49.50 o 22 2 1 469.58 497.58 81.16 o 24 2 1 2.76 -75.48 75.48 o 26 2 1 0.94 16.35 78.80 o 28 2 1 35.58 -134.92 134.92 o -29 3 1 14.03 -73.39 105.16 o -27 3 1 9.27 -48.83 83.64 o -25 3 1 18.36 6.35 72.74 o -23 3 1 6.26 -40.73 46.83 o -21 3 1 0.05 -24.41 41.50 o -19 3 1 350.87 371.30 68.88 o -17 3 1 0.16 21.09 24.89 o -15 3 1 825.92 842.41 37.21 o -13 3 1 4369.15 4312.25 69.10 o -11 3 1 8.02 -15.25 15.25 o -9 3 1 13222.63 13033.60 125.56 o -7 3 1 1055.69 1155.47 29.04 o -5 3 1 2236.40 2039.36 30.90 o -3 3 1 5080.99 4927.24 52.33 o -1 3 1 5886.46 6694.52 63.76 o 1 3 1 12254.22 12699.02 127.33 o 3 3 1 1331.80 1098.33 25.32 o 5 3 1 8188.36 8521.12 86.32 o 7 3 1 1231.38 1129.65 30.60 o 9 3 1 373.09 297.16 22.65 o 11 3 1 176.65 129.85 33.51 o 13 3 1 1206.43 1153.61 38.76 o 15 3 1 262.76 319.74 84.57 o 17 3 1 27.25 22.86 36.86 o 19 3 1 300.54 327.66 55.07 o 21 3 1 7.55 -21.63 49.00 o 23 3 1 101.93 36.21 54.00 o 25 3 1 63.71 -26.70 106.75 o 27 3 1 6.38 -87.72 87.72 o -28 4 1 25.22 -94.96 94.96 o -26 4 1 1.74 -11.66 52.89 o -24 4 1 8.69 -1.45 51.42 o -22 4 1 78.82 34.41 45.85 o -20 4 1 345.63 418.77 53.42 o -18 4 1 3331.29 3596.77 105.93 o -16 4 1 180.83 199.65 46.03 o -14 4 1 298.10 247.23 29.41 o -12 4 1 279.51 319.54 28.09 o -10 4 1 17.82 -4.92 15.58 o -8 4 1 590.19 660.36 25.78 o -6 4 1 10108.29 9912.67 89.00 o -4 4 1 4227.28 4392.08 51.94 o -2 4 1 1928.10 2105.46 39.30 o 0 4 1 27159.37 27802.46 311.41 o 2 4 1 84.44 96.48 17.27 o 4 4 1 3299.70 3346.44 49.11 o 6 4 1 68.24 83.63 16.40 o 8 4 1 0.24 9.70 16.52 o 10 4 1 248.41 209.26 23.60 o 12 4 1 210.54 192.62 24.95 o 14 4 1 20.42 -29.42 29.42 o 16 4 1 0.37 -28.18 73.46 o 18 4 1 11.42 -39.84 39.84 o 20 4 1 0.43 -22.85 42.73 o 22 4 1 6.25 7.28 48.19 o 24 4 1 30.00 -12.84 58.60 o 26 4 1 46.22 -22.13 63.41 o -27 5 1 7.12 -68.16 72.80 o -25 5 1 7.72 -22.26 66.13 o -23 5 1 0.01 -59.51 59.51 o -21 5 1 39.20 -4.16 44.99 o -19 5 1 1086.58 1124.85 68.27 o -17 5 1 162.86 174.26 42.25 o -15 5 1 122.74 126.83 27.77 o -13 5 1 731.33 865.71 74.29 o -11 5 1 220.75 197.57 25.46 o -9 5 1 4.83 11.36 16.67 o -7 5 1 83.26 67.23 15.87 o -5 5 1 3177.83 3682.36 51.14 o -3 5 1 1649.31 1911.38 52.83 o -1 5 1 95.03 71.50 24.53 o 1 5 1 162.04 400.81 33.97 o 3 5 1 10.77 11.18 21.96 o 5 5 1 240.29 278.45 23.44 o 7 5 1 87.74 48.33 17.69 o 9 5 1 1015.77 965.93 39.71 o 11 5 1 3.00 -7.20 20.94 o 13 5 1 343.05 259.47 31.87 o 15 5 1 208.32 255.13 65.38 o 17 5 1 24.29 -15.80 40.64 o 19 5 1 0.53 -41.47 41.47 o 21 5 1 167.37 162.79 74.05 o 23 5 1 16.59 -15.24 65.55 o 25 5 1 59.27 -7.40 72.93 o -26 6 1 3.69 -96.31 96.31 o -24 6 1 64.82 47.44 67.22 o -22 6 1 162.03 113.17 63.11 o -20 6 1 109.12 62.07 66.32 o -18 6 1 11.40 43.31 46.54 o -16 6 1 470.95 468.56 52.94 o -14 6 1 5.11 -15.81 40.30 o -12 6 1 3086.03 2975.16 64.13 o -10 6 1 2001.81 2224.39 55.06 o -8 6 1 640.51 662.13 36.03 o -6 6 1 2269.89 2771.36 54.82 o -4 6 1 9572.91 10466.29 174.87 o -2 6 1 7421.83 8471.52 145.81 o 0 6 1 3087.28 3382.08 68.00 o 2 6 1 385.78 414.30 29.50 o 4 6 1 4608.54 4855.82 83.89 o 6 6 1 1115.47 1168.76 39.25 o 8 6 1 491.71 466.77 33.37 o 10 6 1 125.37 143.97 26.74 o 12 6 1 3891.88 3832.04 85.05 o 14 6 1 6.09 27.62 44.73 o 16 6 1 599.14 680.17 117.66 o 18 6 1 122.62 156.71 60.06 o 20 6 1 572.60 695.40 86.45 o 22 6 1 90.07 17.90 60.68 o 24 6 1 0.09 -67.96 67.96 o -25 7 1 18.45 -67.72 67.72 o -23 7 1 307.02 375.57 87.67 o -21 7 1 817.89 1022.72 95.49 o -19 7 1 36.49 47.56 42.29 o -17 7 1 58.38 53.23 40.55 o -15 7 1 3313.23 3247.40 95.81 o -13 7 1 357.47 361.62 36.77 o -11 7 1 668.30 671.97 41.72 o -9 7 1 6666.68 6410.17 95.80 o -7 7 1 1017.26 890.78 51.01 o -5 7 1 194.37 163.89 24.47 o -3 7 1 5245.87 5133.73 116.58 o -1 7 1 4754.59 4624.54 109.35 o 1 7 1 0.43 26.40 33.39 o 3 7 1 116.26 182.06 28.59 o 5 7 1 1380.54 1305.74 42.21 o 7 7 1 1148.06 1118.56 46.03 o 9 7 1 563.36 553.43 41.05 o 11 7 1 550.33 576.02 47.93 o 13 7 1 75.13 -16.36 36.13 o 15 7 1 852.51 852.20 65.03 o 17 7 1 27.60 -3.00 54.90 o 19 7 1 31.73 65.30 61.55 o 21 7 1 39.22 -62.93 62.93 o 23 7 1 108.17 -1.93 72.99 o -24 8 1 44.81 -7.94 59.48 o -22 8 1 4.89 -23.90 50.76 o -20 8 1 34.39 -7.62 47.53 o -18 8 1 27.76 -8.63 43.25 o -16 8 1 352.05 191.71 64.05 o -14 8 1 356.21 325.54 44.02 o -12 8 1 0.27 -20.00 37.16 o -10 8 1 99.54 117.75 40.60 o -8 8 1 1556.81 1624.40 60.87 o -6 8 1 269.27 274.37 40.15 o -4 8 1 6004.18 5898.65 134.82 o -2 8 1 595.96 679.92 57.82 o 0 8 1 847.85 999.38 62.78 o 2 8 1 2439.87 2669.67 91.39 o 4 8 1 1222.84 1324.07 73.28 o 6 8 1 1293.53 1110.96 53.63 o 8 8 1 304.78 350.00 41.02 o 10 8 1 1779.03 1720.61 66.18 o 12 8 1 774.23 766.24 49.72 o 14 8 1 171.94 176.97 55.39 o 16 8 1 9.95 42.44 45.07 o 18 8 1 170.95 141.18 67.80 o 20 8 1 64.82 108.07 66.18 o 22 8 1 48.06 77.59 60.05 o -23 9 1 3.57 -1.92 68.57 o -21 9 1 43.62 -4.20 60.32 o -19 9 1 124.49 85.24 92.22 o -17 9 1 6.52 67.23 128.56 o 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