#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:41:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181081 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216185.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_2216185_Fobs loop_ _publ_author_name 'Koposov, Alexey Y.' 'Nemykin, Victor N.' 'Zhdankin, Victor V.' _publ_section_title ; (S)-Methyl 2-(2-iodobenzamido)propionate ; _journal_coeditor_code ZL2072 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4461 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_date 07-10-11 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.990(3) _cell_length_b 12.120(4) _cell_length_c 21.176(10) _cod_data_source_file zl2072Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 763.31 783.12 8.87 o 4 0 0 2403.57 2428.33 21.63 o 6 0 0 12.37 8.64 2.89 o 1 1 0 29.72 14.32 1.88 o 2 1 0 6003.18 6508.55 48.45 o 3 1 0 2076.79 2108.08 21.02 o 4 1 0 17.47 19.21 3.61 o 5 1 0 13.61 6.89 4.37 < 6 1 0 180.72 189.72 9.60 o 0 2 0 1100.42 0.00 8.19 x 1 2 0 9239.96 10071.46 42.34 o 2 2 0 75.11 62.82 3.37 o 3 2 0 2020.56 2103.44 21.12 o 4 2 0 152.42 143.70 6.44 o 5 2 0 321.49 307.31 10.62 o 6 2 0 10.84 6.49 4.98 < 1 3 0 1831.03 1817.06 21.11 o 2 3 0 1315.01 1261.94 13.83 o 3 3 0 1251.13 1375.00 13.74 o 4 3 0 11.27 6.05 3.02 < 5 3 0 91.09 90.51 6.86 o 6 3 0 24.62 19.57 5.75 o 0 4 0 17911.57 19308.35 46.99 o 1 4 0 996.78 923.22 12.38 o 2 4 0 209.26 173.94 5.33 o 3 4 0 101.71 107.60 4.92 o 4 4 0 1494.01 1512.82 18.01 o 5 4 0 246.45 223.70 9.40 o 6 4 0 20.68 15.03 5.21 o 1 5 0 54.37 52.96 2.93 o 2 5 0 6077.81 6206.93 53.20 o 3 5 0 58.02 62.85 3.95 o 4 5 0 26.05 27.15 4.57 o 5 5 0 1.86 4.92 3.66 < 6 5 0 181.64 176.87 9.57 o 0 6 0 3342.46 3229.21 25.57 o 1 6 0 2553.97 2520.06 28.88 o 2 6 0 133.48 145.62 5.05 o 3 6 0 498.96 503.48 9.73 o 4 6 0 634.69 634.83 12.46 o 5 6 0 165.91 165.65 8.35 o 1 7 0 892.65 901.09 10.82 o 2 7 0 17.01 16.58 3.16 o 3 7 0 974.11 1045.10 13.87 o 4 7 0 17.15 14.90 4.32 o 5 7 0 129.07 140.02 7.81 o 0 8 0 1761.05 1746.53 15.64 o 1 8 0 1406.38 1363.70 18.01 o 2 8 0 7.62 7.09 2.91 < 3 8 0 280.73 264.59 8.61 o 4 8 0 191.56 188.97 8.17 o 5 8 0 145.16 157.40 8.46 o 1 9 0 124.68 125.81 5.46 o 2 9 0 1228.60 1261.43 15.57 o 3 9 0 133.63 141.53 6.74 o 4 9 0 17.00 26.07 4.49 < 5 9 0 4.37 8.98 5.16 < 0 10 0 1001.96 1013.39 9.85 o 1 10 0 66.09 67.44 4.68 o 2 10 0 14.14 19.13 4.32 < 3 10 0 2.19 0.82 3.58 < 4 10 0 288.67 281.52 10.33 o 5 10 0 34.94 27.13 5.83 o 1 11 0 356.38 368.91 9.59 o 2 11 0 244.98 237.17 8.42 o 3 11 0 124.09 140.68 7.32 o 4 11 0 -1.14 2.97 4.99 < 0 12 0 33.46 32.28 3.16 o 1 12 0 417.86 454.73 11.02 o 2 12 0 3.07 0.33 3.92 < 3 12 0 120.06 112.98 7.50 o 4 12 0 0.12 2.29 8.60 < 1 13 0 70.99 73.59 6.04 o 2 13 0 115.00 127.55 7.36 o 3 13 0 86.85 94.42 7.34 o 0 14 0 358.08 373.49 8.03 o 1 14 0 1.95 0.06 4.32 < 2 14 0 1.46 4.39 7.19 < 1 15 0 4.82 12.71 4.52 < 1 0 1 299.25 248.92 4.12 o 2 0 1 9436.17 10605.41 63.66 o 3 0 1 24.54 27.78 3.24 o 4 0 1 14.67 0.56 4.14 < 5 0 1 4.75 2.77 2.03 < 6 0 1 200.87 213.97 10.29 o -6 1 1 18.72 13.40 5.74 < -5 1 1 194.20 192.46 8.60 o -4 1 1 1556.51 1539.24 18.19 o -3 1 1 744.63 793.58 11.25 o -2 1 1 1127.84 1261.17 11.74 o -1 1 1 107.84 105.66 2.70 o 1 1 1 98.20 94.37 2.67 o 2 1 1 1313.99 1253.90 15.04 o 3 1 1 818.05 809.33 10.75 o 4 1 1 1466.62 1426.00 16.93 o 5 1 1 196.59 179.12 8.33 o 6 1 1 18.25 13.36 4.15 o -6 2 1 19.34 20.87 5.63 < -5 2 1 150.07 175.86 8.24 o -4 2 1 272.65 282.49 8.57 o -3 2 1 2287.17 2515.50 19.54 o -2 2 1 1572.74 1606.77 18.00 o -1 2 1 13718.45 14228.32 52.20 o 0 2 1 6346.76 0.00 19.94 x 1 2 1 14018.65 13947.85 52.78 o 2 2 1 1719.64 1606.05 17.43 o 3 2 1 2521.94 2509.99 26.07 o 4 2 1 301.38 290.50 8.27 o 5 2 1 161.39 179.94 8.00 o 6 2 1 14.57 19.91 3.87 < -6 3 1 22.42 25.53 6.12 < -5 3 1 378.56 386.14 11.92 o -4 3 1 287.14 296.46 8.77 o -3 3 1 799.29 840.92 11.31 o -2 3 1 820.06 809.43 9.05 o -1 3 1 8439.90 8642.82 45.38 o 0 3 1 1625.14 1694.98 12.42 o 1 3 1 8537.25 8324.88 45.62 o 2 3 1 887.64 823.94 9.36 o 3 3 1 792.03 805.46 10.78 o 4 3 1 334.57 303.19 8.60 o 5 3 1 431.00 406.50 11.48 o 6 3 1 34.09 26.16 5.99 o -6 4 1 168.07 159.05 9.49 o -5 4 1 33.89 31.75 5.16 o -4 4 1 99.67 108.39 5.98 o -3 4 1 545.89 607.45 9.50 o -2 4 1 8424.34 8867.45 59.59 o -1 4 1 2026.61 2007.51 24.57 o 0 4 1 28.73 16.64 1.45 o 1 4 1 2140.89 2035.02 25.45 o 2 4 1 9081.78 8791.91 61.31 o 3 4 1 629.51 630.26 9.98 o 4 4 1 135.44 118.68 6.43 o 5 4 1 30.79 27.92 5.19 o 6 4 1 178.25 165.51 9.51 o -6 5 1 27.72 7.93 5.39 o -5 5 1 12.82 4.28 4.10 < -4 5 1 1108.69 1190.99 15.67 o -3 5 1 20.10 21.48 3.56 o -2 5 1 158.80 176.13 5.06 o -1 5 1 113.45 85.07 3.72 o 0 5 1 6207.26 6202.82 31.37 o 1 5 1 75.40 62.39 3.33 o 2 5 1 171.58 177.78 5.24 o 3 5 1 25.11 20.10 3.65 o 4 5 1 1201.49 1143.64 16.27 o 5 5 1 8.94 2.98 2.63 < 6 5 1 19.25 7.80 3.93 o -5 6 1 61.94 65.54 6.05 o -4 6 1 71.34 83.54 5.67 o -3 6 1 689.07 782.31 11.29 o -2 6 1 1642.78 1746.09 21.28 o -1 6 1 2159.48 2170.03 21.63 o 0 6 1 1250.74 1267.10 11.18 o 1 6 1 2501.70 2255.46 33.01 o 2 6 1 1712.88 1665.21 21.74 o 3 6 1 784.51 760.46 11.97 o 4 6 1 91.84 88.96 6.50 o 5 6 1 53.85 58.75 6.39 o -5 7 1 186.95 218.14 8.87 o -4 7 1 46.84 54.19 4.71 o -3 7 1 522.71 563.34 10.56 o -2 7 1 228.93 235.95 6.45 o -1 7 1 1972.60 2097.31 22.32 o 0 7 1 50.64 39.26 2.32 o 1 7 1 2215.90 2123.10 23.81 o 2 7 1 255.91 237.46 6.79 o 3 7 1 625.64 563.42 11.38 o 4 7 1 48.89 56.73 5.23 o 5 7 1 244.96 219.39 9.72 o -5 8 1 64.43 62.58 5.98 o -4 8 1 65.97 76.64 5.76 o -3 8 1 499.33 590.45 10.80 o -2 8 1 681.85 747.23 11.12 o -1 8 1 1189.71 1259.54 13.38 o 0 8 1 103.35 104.20 3.12 o 1 8 1 1369.81 1250.47 14.33 o 2 8 1 786.25 734.38 11.82 o 3 8 1 642.19 595.45 12.35 o 4 8 1 75.70 75.08 6.35 o 5 8 1 69.34 64.57 6.76 o -5 9 1 15.16 16.88 5.05 < -4 9 1 326.71 385.54 10.41 o -3 9 1 51.42 50.50 4.88 o -2 9 1 11.12 21.07 2.92 < -1 9 1 164.59 175.92 6.05 o 0 9 1 1900.64 1989.44 17.64 o 1 9 1 205.50 183.51 6.48 o 2 9 1 17.32 18.43 4.12 o 3 9 1 58.56 48.50 5.26 o 4 9 1 410.56 378.89 11.67 o 5 9 1 25.07 16.60 5.33 o -5 10 1 -0.92 8.53 9.57 < -4 10 1 11.35 13.38 3.59 < -3 10 1 64.03 79.45 5.55 o -2 10 1 823.36 981.78 13.94 o -1 10 1 127.11 156.26 5.95 o 0 10 1 0.92 1.48 4.95 < 1 10 1 156.58 150.76 6.31 o 2 10 1 1102.57 981.89 15.61 o 3 10 1 85.97 76.80 6.22 o 4 10 1 10.54 12.76 3.48 < 5 10 1 6.88 9.03 5.96 < -4 11 1 50.23 60.49 6.12 o -3 11 1 74.28 79.06 6.20 o -2 11 1 10.28 14.97 3.17 < -1 11 1 319.59 402.55 9.23 o 0 11 1 148.94 153.32 4.58 o 1 11 1 424.85 416.62 10.23 o 2 11 1 15.62 17.29 3.22 o 3 11 1 97.39 79.46 6.80 o 4 11 1 67.50 65.03 6.78 o -4 12 1 16.78 11.87 5.11 < -3 12 1 98.15 125.50 7.14 o -2 12 1 5.63 10.99 4.50 < -1 12 1 249.24 282.62 8.85 o 0 12 1 6.10 6.42 2.14 < 1 12 1 331.12 299.09 9.88 o 2 12 1 16.07 10.50 4.41 < 3 12 1 136.42 125.77 7.62 o 4 12 1 13.35 10.98 3.10 o -3 13 1 28.72 42.11 5.83 o -2 13 1 1.31 8.85 4.88 < -1 13 1 60.92 70.17 5.61 o 0 13 1 74.13 86.73 4.32 o 1 13 1 78.54 73.01 6.15 o 2 13 1 8.87 9.51 2.41 < 3 13 1 51.10 42.64 6.35 o -2 14 1 108.28 142.01 8.04 o -1 14 1 10.51 20.24 2.84 < 0 14 1 1.70 1.05 3.20 < 1 14 1 26.26 17.82 4.89 o 2 14 1 168.86 137.88 8.61 o -1 15 1 11.89 15.93 3.58 < 0 15 1 108.28 112.35 5.45 o 1 15 1 23.65 18.62 5.13 o 1 0 2 6388.87 6828.74 35.22 o 2 0 2 1262.89 1450.75 17.00 o 3 0 2 1128.49 1107.06 13.28 o 4 0 2 1850.02 1823.45 19.84 o 5 0 2 6.05 5.48 4.56 < 6 0 2 35.37 28.57 6.21 o -6 1 2 58.14 72.24 7.26 o -5 1 2 171.00 186.57 8.63 o -4 1 2 241.85 256.18 8.59 o -3 1 2 1858.24 1939.13 17.46 o -2 1 2 2723.87 3149.43 35.39 o -1 1 2 4988.94 5360.36 31.89 o 0 1 2 4885.22 0.00 15.17 x 1 1 2 5484.82 5541.09 32.02 o 2 1 2 3199.55 3254.72 33.52 o 3 1 2 2001.02 1928.94 23.59 o 4 1 2 274.98 274.37 8.28 o 5 1 2 209.17 201.16 8.65 o 6 1 2 61.69 67.04 7.11 o -6 2 2 34.02 44.68 6.61 o -5 2 2 591.06 616.98 14.58 o -4 2 2 67.19 71.14 5.57 o -3 2 2 1611.41 1670.42 16.20 o -2 2 2 2060.46 2306.48 21.03 o -1 2 2 12105.72 12776.67 50.09 o 0 2 2 380.16 0.00 3.87 x 1 2 2 12414.97 12414.67 51.25 o 2 2 2 2229.54 2236.44 28.36 o 3 2 2 1805.53 1705.97 22.40 o 4 2 2 60.60 65.54 5.15 o 5 2 2 648.73 623.35 13.83 o 6 2 2 53.21 44.35 6.31 o -6 3 2 41.31 34.48 6.35 o -5 3 2 181.39 212.02 8.90 o -4 3 2 528.59 542.49 11.30 o -3 3 2 2015.01 2176.15 17.79 o -2 3 2 691.54 704.94 8.50 o -1 3 2 1642.38 1634.04 14.53 o 0 3 2 2582.09 2507.83 16.02 o 1 3 2 1679.10 1592.26 20.88 o 2 3 2 860.34 811.70 9.34 o 3 3 2 2134.83 2123.95 24.77 o 4 3 2 516.74 500.54 10.61 o 5 3 2 184.46 194.47 8.28 o 6 3 2 42.71 31.94 5.92 o -6 4 2 31.08 25.76 5.87 o -5 4 2 37.94 42.92 5.78 o -4 4 2 730.93 755.68 13.18 o -3 4 2 1063.11 1072.78 12.91 o -2 4 2 584.33 602.20 8.31 o -1 4 2 1365.50 1477.51 14.70 o 0 4 2 5607.27 5591.78 26.96 o 1 4 2 1527.41 1508.06 21.95 o 2 4 2 642.07 612.55 8.63 o 3 4 2 1087.65 1021.84 13.04 o 4 4 2 788.07 734.64 13.00 o 5 4 2 36.65 47.12 6.01 o 6 4 2 26.36 24.56 6.02 o -6 5 2 90.79 109.66 8.07 o -5 5 2 117.76 127.08 7.21 o -4 5 2 62.42 53.85 4.98 o -3 5 2 133.41 145.55 5.49 o -2 5 2 2511.47 2690.07 24.74 o -1 5 2 1166.50 1206.20 14.84 o 0 5 2 19.93 18.57 1.55 o 1 5 2 1240.74 1198.90 15.42 o 2 5 2 2637.86 2577.64 35.43 o 3 5 2 165.97 156.58 6.14 o 4 5 2 59.68 47.46 5.11 o 5 5 2 122.21 126.09 7.37 o 6 5 2 112.99 110.24 8.32 o -5 6 2 193.34 223.66 9.06 o -4 6 2 290.36 314.65 8.92 o -3 6 2 800.50 867.88 12.24 o -2 6 2 805.77 849.50 10.74 o -1 6 2 1563.73 1628.86 18.67 o 0 6 2 4444.89 4355.88 29.67 o 1 6 2 1682.14 1606.79 19.28 o 2 6 2 864.04 813.05 11.21 o 3 6 2 945.16 866.20 13.24 o 4 6 2 344.26 311.11 9.56 o 5 6 2 258.55 236.86 9.61 o -5 7 2 78.76 86.14 6.53 o -4 7 2 103.89 111.53 6.40 o -3 7 2 818.56 929.75 13.02 o -2 7 2 58.34 66.49 4.09 o -1 7 2 2332.56 2360.06 24.43 o 0 7 2 981.26 954.93 7.74 o 1 7 2 2622.99 2359.53 36.84 o 2 7 2 71.80 68.05 4.56 o 3 7 2 985.32 917.28 14.14 o 4 7 2 125.65 107.24 6.79 o 5 7 2 80.78 82.99 7.45 o -5 8 2 63.48 86.90 6.70 o -4 8 2 151.49 176.09 7.62 o -3 8 2 286.62 324.52 8.70 o -2 8 2 330.90 360.32 8.03 o -1 8 2 1074.69 1162.22 12.76 o 0 8 2 777.71 803.35 7.58 o 1 8 2 1257.89 1141.71 13.87 o 2 8 2 384.66 358.74 8.83 o 3 8 2 383.92 319.44 9.94 o 4 8 2 192.89 175.11 8.40 o 5 8 2 98.39 85.04 7.04 o -5 9 2 41.89 49.85 6.07 o -4 9 2 8.97 13.65 2.72 < -3 9 2 32.80 44.59 5.14 o -2 9 2 786.96 881.64 12.65 o -1 9 2 183.16 210.28 6.56 o 0 9 2 86.38 86.42 3.41 o 1 9 2 220.56 211.33 6.82 o 2 9 2 982.78 905.78 14.17 o 3 9 2 67.65 51.12 5.49 o 4 9 2 14.11 15.30 3.74 < 5 9 2 67.39 52.67 6.49 o -4 10 2 154.36 173.66 7.93 o -3 10 2 123.42 150.66 7.11 o -2 10 2 42.74 45.54 4.84 o -1 10 2 63.45 77.96 5.04 o 0 10 2 1855.76 1943.59 16.51 o 1 10 2 76.22 75.80 5.11 o 2 10 2 45.85 40.77 5.36 o 3 10 2 181.65 151.72 7.98 o 4 10 2 188.45 172.12 9.10 o -4 11 2 21.37 31.28 5.31 o -3 11 2 158.58 184.17 8.04 o -2 11 2 183.08 228.40 7.90 o -1 11 2 193.79 231.71 7.43 o 0 11 2 77.18 87.04 3.71 o 1 11 2 241.43 216.19 8.19 o 2 11 2 238.04 218.30 8.55 o 3 11 2 225.48 190.98 8.76 o 4 11 2 38.37 32.63 5.50 o -4 12 2 -0.32 3.02 5.41 < -3 12 2 77.77 81.30 6.57 o -2 12 2 82.40 98.03 6.18 o -1 12 2 275.99 349.15 9.59 o 0 12 2 8.40 14.92 2.89 < 1 12 2 383.55 351.13 10.58 o 2 12 2 121.33 96.72 6.88 o 3 12 2 108.11 77.12 7.37 o 4 12 2 5.48 3.16 4.79 < -3 13 2 24.88 44.20 6.00 o -2 13 2 98.85 137.43 7.29 o -1 13 2 43.99 64.15 5.73 o 0 13 2 142.13 142.99 5.20 o 1 13 2 87.71 67.31 6.24 o 2 13 2 156.86 135.91 8.24 o 3 13 2 58.24 45.88 6.09 o -2 14 2 5.42 1.08 4.62 < -1 14 2 14.34 16.42 3.54 o 0 14 2 193.91 209.53 6.57 o 1 14 2 17.28 15.10 4.56 < 2 14 2 -11.45 0.54 5.03 < -1 15 2 4.74 15.26 5.61 < 0 15 2 6.75 8.41 3.11 < 1 15 2 19.01 15.56 4.96 < 1 0 3 3101.19 3503.47 25.05 o 2 0 3 3705.35 4090.52 38.61 o 3 0 3 925.68 927.26 11.92 o 4 0 3 174.27 188.14 7.11 o 5 0 3 493.10 502.23 12.76 o 6 0 3 166.35 171.18 9.69 o -6 1 3 24.22 23.76 6.08 o -5 1 3 191.06 202.81 8.64 o -4 1 3 612.65 651.01 12.28 o -3 1 3 828.12 922.65 11.85 o -2 1 3 362.36 433.59 6.65 o -1 1 3 9034.97 9651.02 43.44 o 0 1 3 4479.07 0.00 16.57 x 1 1 3 9919.63 9938.32 44.90 o 2 1 3 399.85 440.33 6.43 o 3 1 3 800.41 874.93 10.95 o 4 1 3 664.74 666.54 12.05 o 5 1 3 229.07 208.71 8.85 o 6 1 3 30.99 25.13 5.79 o -6 2 3 26.99 29.43 6.10 o -5 2 3 264.37 288.39 10.36 o -4 2 3 670.73 681.65 12.77 o -3 2 3 1560.67 1712.64 16.01 o -2 2 3 873.84 925.90 9.83 o -1 2 3 3122.73 3188.32 26.48 o 0 2 3 1065.07 1069.75 9.54 o 1 2 3 3068.64 2965.65 26.79 o 2 2 3 1020.37 964.75 9.95 o 3 2 3 1712.81 1710.99 15.59 o 4 2 3 744.47 669.86 12.42 o 5 2 3 301.86 295.32 9.95 o 6 2 3 28.82 29.93 6.50 o -6 3 3 70.57 71.31 7.32 o -5 3 3 331.17 329.86 11.07 o -4 3 3 236.95 225.58 8.09 o -3 3 3 1236.66 1313.19 14.10 o -2 3 3 2704.19 2854.46 23.50 o -1 3 3 4195.15 4302.83 33.66 o 0 3 3 13.88 3.70 1.24 o 1 3 3 4375.36 4274.64 34.50 o 2 3 3 2867.47 2872.41 33.93 o 3 3 3 1321.21 1312.69 14.01 o 4 3 3 239.40 216.83 7.76 o 5 3 3 337.19 317.47 10.33 o 6 3 3 69.77 73.38 7.08 o -6 4 3 93.27 96.09 8.33 o -5 4 3 179.53 171.01 8.61 o -4 4 3 210.46 223.55 7.59 o -3 4 3 657.99 679.82 10.35 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