#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215172.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_2215172_Fobs loop_ _publ_author_name 'Moncol, Jan' 'Puterov\'a, Zita' 'V\'egh, Daniel' _publ_section_title ; Ethyl 4-cyano-5-iodo-3-methylthiophene-2-carboxylate ; _journal_coeditor_code HK2315 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3921 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.736 _cell_angle_beta 84.396 _cell_angle_gamma 86.166 _cell_length_a 4.3132 _cell_length_b 9.4355 _cell_length_c 13.8210 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file hk2315Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AAA IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.85 _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' 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 1 0 0 162.25 181.57 2.93 o 2 0 0 2593.25 2619.62 23.54 o 3 0 0 326.62 327.44 5.30 o 4 0 0 501.77 503.18 7.17 o 5 0 0 25.98 22.87 12.68 o -5 1 0 7.62 3.24 14.02 o -4 1 0 766.32 815.13 16.20 o -3 1 0 22.79 17.01 2.64 o -2 1 0 1864.02 1926.84 18.46 o -1 1 0 1678.38 1677.98 22.04 o 1 1 0 2021.09 2066.33 18.18 o 2 1 0 959.78 1008.90 11.65 o 3 1 0 1635.34 1713.25 15.25 o 4 1 0 85.85 77.49 4.50 o 5 1 0 164.25 148.65 14.40 o -5 2 0 32.35 22.31 14.49 o -4 2 0 666.75 700.62 15.87 o -3 2 0 129.46 113.74 5.00 o -2 2 0 1811.33 1835.04 18.86 o -1 2 0 5497.04 5355.92 55.17 o 0 2 0 351.24 368.70 10.19 o 1 2 0 940.06 966.87 8.51 o 2 2 0 477.80 473.77 3.89 o 3 2 0 868.53 924.79 7.87 o 4 2 0 61.34 47.72 5.69 o 5 2 0 204.81 209.92 17.19 o -5 3 0 48.70 33.54 20.33 o -4 3 0 121.43 124.39 11.96 o -3 3 0 674.33 682.93 9.44 o -2 3 0 174.36 172.92 4.85 o -1 3 0 3639.88 3636.54 29.15 o 0 3 0 90.62 83.47 3.75 o 1 3 0 8319.80 8453.89 62.09 o 2 3 0 95.15 98.09 2.34 o 3 3 0 1100.04 1175.25 9.45 o 4 3 0 102.49 95.48 5.99 o 5 3 0 122.66 132.10 17.30 o -5 4 0 73.89 58.82 23.42 o -4 4 0 10.37 6.08 10.76 o -3 4 0 712.29 734.99 15.55 o -2 4 0 99.18 91.84 3.55 o -1 4 0 1919.63 1867.55 16.07 o 0 4 0 271.77 238.38 4.12 o 1 4 0 5096.72 5039.32 34.14 o 2 4 0 171.40 162.47 3.06 o 3 4 0 323.84 339.83 4.41 o 4 4 0 299.16 292.01 7.86 o 5 4 0 82.31 83.87 18.94 o -5 5 0 51.05 37.62 55.39 o -4 5 0 2.20 0.00 14.19 o -3 5 0 593.90 613.49 7.54 o -2 5 0 81.17 72.66 4.51 o -1 5 0 759.30 763.80 6.28 o 0 5 0 7600.60 7988.69 92.63 o 1 5 0 2931.89 2973.61 29.21 o 2 5 0 781.28 782.70 5.95 o 3 5 0 6.86 4.52 4.47 o 4 5 0 601.33 656.18 13.33 o 5 5 0 9.08 0.00 16.02 o -4 6 0 166.27 167.30 18.19 o -3 6 0 526.11 525.64 10.15 o -2 6 0 483.79 511.52 21.54 o -1 6 0 19.33 14.34 2.64 o 0 6 0 2829.90 2968.45 17.26 o 1 6 0 110.04 89.83 3.49 o 2 6 0 1664.15 1683.40 22.96 o 3 6 0 73.92 60.28 4.89 o 4 6 0 223.91 233.11 12.42 o 5 6 0 37.02 20.40 53.29 o -4 7 0 191.72 196.36 17.66 o -3 7 0 22.77 9.68 11.41 o -2 7 0 782.65 830.09 13.40 o -1 7 0 85.94 61.44 5.58 o 0 7 0 1986.84 1993.39 26.53 o 1 7 0 2.00 3.37 4.90 o 2 7 0 824.26 823.96 9.73 o 3 7 0 47.38 41.78 8.92 o 4 7 0 18.02 14.45 13.68 o -4 8 0 61.60 52.76 43.31 o -3 8 0 23.73 9.30 19.75 o -2 8 0 256.00 238.07 11.34 o -1 8 0 102.29 109.89 6.52 o 0 8 0 255.68 254.35 7.97 o 1 8 0 1339.14 1349.83 24.04 o 2 8 0 76.36 62.77 7.36 o 3 8 0 294.41 291.24 14.13 o 4 8 0 9.86 9.96 20.07 o -3 9 0 16.85 19.51 20.80 o -2 9 0 108.19 93.50 15.47 o -1 9 0 115.02 97.89 10.64 o 0 9 0 34.42 18.57 9.08 o 1 9 0 781.77 809.04 20.15 o 2 9 0 45.70 36.67 12.44 o 3 9 0 126.77 130.25 14.51 o 4 9 0 19.10 31.44 37.67 o -3 10 0 91.71 91.45 36.05 o -2 10 0 38.41 33.09 19.81 o -1 10 0 208.23 210.21 13.84 o 0 10 0 65.07 54.67 12.92 o 1 10 0 649.48 670.45 30.22 o 2 10 0 28.35 11.84 17.34 o 3 10 0 83.47 69.03 22.22 o -2 11 0 2.71 0.00 28.53 o -1 11 0 46.66 35.90 17.66 o 0 11 0 183.63 182.34 16.56 o 1 11 0 197.40 185.59 12.78 o 2 11 0 93.25 80.54 21.04 o -1 12 0 21.84 21.43 29.38 o 0 12 0 137.00 147.25 21.64 o 1 12 0 44.15 19.19 16.97 o -1 -12 1 0.46 0.00 18.66 o 0 -12 1 212.75 213.63 21.45 o 1 -12 1 39.80 36.50 54.26 o -2 -11 1 79.71 86.08 18.87 o -1 -11 1 9.28 0.00 9.86 o 0 -11 1 206.50 212.89 15.04 o 1 -11 1 16.89 9.18 18.42 o 2 -11 1 73.23 51.28 20.73 o -3 -10 1 1.92 0.00 15.73 o -2 -10 1 219.84 231.73 14.25 o -1 -10 1 37.52 32.34 9.71 o 0 -10 1 178.17 195.73 13.05 o 1 -10 1 154.16 122.69 12.47 o 2 -10 1 128.71 122.13 18.05 o 3 -10 1 8.09 0.00 34.03 o -4 -9 1 62.63 72.93 31.54 o -3 -9 1 271.42 249.95 15.19 o -2 -9 1 341.29 344.83 11.81 o -1 -9 1 399.56 387.43 9.78 o 0 -9 1 84.73 78.03 10.40 o 1 -9 1 771.55 788.67 24.97 o 2 -9 1 61.60 69.98 15.95 o 3 -9 1 61.96 62.28 21.02 o -4 -8 1 22.52 21.95 20.42 o -3 -8 1 353.50 398.25 12.72 o -2 -8 1 157.81 148.05 6.13 o -1 -8 1 326.86 315.46 9.46 o 0 -8 1 216.07 185.16 5.92 o 1 -8 1 1024.06 1062.29 20.75 o 2 -8 1 113.20 83.73 9.26 o 3 -8 1 99.05 101.40 18.89 o 4 -8 1 66.91 52.53 43.44 o -4 -7 1 0.35 0.00 16.84 o -3 -7 1 469.67 506.08 12.19 o -2 -7 1 10.30 10.87 5.97 o -1 -7 1 405.40 406.22 6.83 o 0 -7 1 919.54 901.84 9.96 o 1 -7 1 1155.40 1217.13 17.77 o 2 -7 1 86.22 74.70 6.85 o 3 -7 1 13.68 10.62 13.36 o 4 -7 1 95.81 101.06 18.24 o -5 -6 1 6.90 8.34 55.99 o -4 -6 1 201.30 175.50 12.82 o -3 -6 1 888.78 916.12 16.00 o -2 -6 1 532.47 535.03 6.24 o -1 -6 1 402.23 374.75 4.94 o 0 -6 1 2939.03 3000.85 39.09 o 1 -6 1 262.52 257.04 5.95 o 2 -6 1 815.69 816.74 14.42 o 3 -6 1 107.94 94.75 6.16 o 4 -6 1 32.95 24.81 14.81 o -5 -5 1 18.59 0.00 16.41 o -4 -5 1 187.56 176.56 8.86 o -3 -5 1 191.31 178.66 4.58 o -2 -5 1 827.84 847.39 6.89 o -1 -5 1 497.56 545.10 6.84 o 0 -5 1 2932.25 3067.77 27.89 o 1 -5 1 0.33 2.21 2.39 o 2 -5 1 1551.01 1575.39 12.77 o 3 -5 1 0.69 0.00 4.88 o 4 -5 1 35.74 44.80 15.51 o 5 -5 1 81.18 63.16 27.80 o -5 -4 1 20.76 2.14 15.51 o -4 -4 1 346.76 372.46 8.66 o -3 -4 1 42.46 41.06 3.88 o -2 -4 1 3316.66 3413.25 21.30 o -1 -4 1 62.06 62.99 2.56 o 0 -4 1 1211.19 1156.05 8.27 o 1 -4 1 1662.67 1669.26 14.36 o 2 -4 1 2990.96 3074.12 22.04 o 3 -4 1 383.25 405.83 6.58 o 4 -4 1 58.40 31.13 13.87 o 5 -4 1 90.99 85.32 22.72 o -5 -3 1 7.95 0.00 11.04 o -4 -3 1 354.00 368.42 7.78 o -3 -3 1 401.88 409.73 4.84 o -2 -3 1 5174.89 5248.24 30.61 o -1 -3 1 2739.91 2862.94 16.58 o 0 -3 1 724.10 716.98 17.69 o 1 -3 1 6127.83 6108.05 57.70 o 2 -3 1 505.57 493.38 6.22 o 3 -3 1 754.12 785.99 7.29 o 4 -3 1 13.94 6.15 11.28 o 5 -3 1 103.69 95.66 20.35 o -5 -2 1 40.43 27.06 11.26 o -4 -2 1 129.09 129.69 6.56 o -3 -2 1 1279.23 1337.58 9.74 o -2 -2 1 1859.48 1838.42 15.98 o -1 -2 1 4672.37 4656.10 23.43 o 0 -2 1 32.74 40.18 1.93 o 1 -2 1 10553.93 10356.40 66.92 o 2 -2 1 1.18 2.40 2.46 o 3 -2 1 606.31 590.06 5.76 o 4 -2 1 82.49 59.84 6.83 o 5 -2 1 84.94 73.86 17.30 o -5 -1 1 21.82 12.22 13.02 o -4 -1 1 3.84 0.12 4.49 o -3 -1 1 2194.90 2298.14 18.83 o -2 -1 1 67.77 68.50 1.92 o -1 -1 1 505.00 445.80 6.71 o 1 -1 1 7134.18 7366.50 89.62 o 2 -1 1 1785.95 1856.70 17.91 o 3 -1 1 1471.93 1599.15 12.01 o 4 -1 1 125.79 120.56 5.79 o 5 -1 1 22.37 11.27 13.66 o -5 0 1 48.16 39.03 13.30 o -4 0 1 26.67 27.43 8.68 o -3 0 1 1006.19 1076.28 11.78 o -2 0 1 649.87 693.65 5.58 o -1 0 1 4264.13 4476.95 38.30 o 1 0 1 3229.90 3306.12 37.47 o 2 0 1 2191.76 2204.78 26.84 o 3 0 1 364.09 361.14 4.56 o 4 0 1 169.97 180.89 5.04 o 5 0 1 21.89 10.97 13.94 o -5 1 1 49.50 43.25 15.02 o -4 1 1 277.27 258.01 8.60 o -3 1 1 697.33 725.01 8.88 o -2 1 1 3350.58 3292.86 44.19 o -1 1 1 11899.83 12337.92 193.62 o 1 1 1 310.00 354.25 2.81 o 2 1 1 7018.06 7182.65 40.95 o 3 1 1 160.63 164.86 3.51 o 4 1 1 189.64 185.42 5.02 o 5 1 1 57.15 49.12 10.31 o -5 2 1 48.23 28.34 14.93 o -4 2 1 139.70 131.25 14.21 o -3 2 1 8.41 0.71 5.92 o -2 2 1 4849.82 4878.64 75.05 o -1 2 1 7.95 4.15 1.38 o 0 2 1 7201.93 7623.26 139.65 o 1 2 1 3392.02 3418.63 18.05 o 2 2 1 3655.85 3767.45 18.43 o 3 2 1 395.02 419.27 4.82 o 4 2 1 326.47 321.73 5.51 o 5 2 1 147.79 150.56 15.54 o -5 3 1 13.36 0.00 13.97 o -4 3 1 203.75 217.01 18.72 o -3 3 1 126.39 115.58 9.05 o -2 3 1 3620.42 3667.52 28.28 o -1 3 1 320.00 330.75 4.59 o 0 3 1 3751.01 3983.94 61.31 o 1 3 1 8329.57 8304.79 47.95 o 2 3 1 1401.12 1426.45 11.09 o 3 3 1 1138.80 1233.83 11.55 o 4 3 1 83.34 77.37 5.52 o 5 3 1 126.94 121.45 16.61 o -5 4 1 7.26 19.54 20.58 o -4 4 1 143.54 142.50 20.58 o -3 4 1 776.60 834.61 15.84 o -2 4 1 1126.06 1122.96 9.57 o -1 4 1 988.24 937.48 12.44 o 0 4 1 67.98 51.12 2.53 o 1 4 1 4967.97 4980.02 48.78 o 2 4 1 239.58 268.08 4.36 o 3 4 1 1478.46 1535.83 17.08 o 4 4 1 20.19 15.40 6.85 o 5 4 1 52.39 54.16 20.06 o -5 5 1 4.89 0.00 40.34 o -4 5 1 5.68 3.16 12.39 o -3 5 1 468.65 465.30 9.34 o -2 5 1 36.73 25.61 4.46 o -1 5 1 2835.29 2923.79 29.24 o 0 5 1 66.11 63.37 2.65 o 1 5 1 1106.41 1077.67 12.92 o 2 5 1 247.75 237.35 3.75 o 3 5 1 825.20 864.86 11.77 o 4 5 1 23.37 13.41 9.54 o 5 5 1 8.93 0.00 16.14 o -4 6 1 4.63 0.00 13.53 o -3 6 1 282.70 288.23 12.17 o -2 6 1 92.72 92.54 7.62 o -1 6 1 3244.29 3426.19 47.06 o 0 6 1 126.72 120.07 4.06 o 1 6 1 1170.29 1174.99 16.87 o 2 6 1 1825.28 1864.11 25.03 o 3 6 1 849.21 830.54 13.21 o 4 6 1 25.48 27.35 11.60 o 5 6 1 3.96 0.00 53.02 o -4 7 1 0.18 0.00 16.71 o -3 7 1 72.41 64.44 15.04 o -2 7 1 611.93 623.98 13.47 o -1 7 1 1037.21 1042.09 12.94 o 0 7 1 277.46 287.27 5.74 o 1 7 1 168.27 144.46 4.32 o 2 7 1 1107.67 1168.93 13.59 o 3 7 1 16.35 12.23 4.02 o 4 7 1 256.51 247.05 15.31 o -4 8 1 27.87 12.63 46.25 o -3 8 1 69.35 41.48 11.35 o -2 8 1 602.17 642.38 18.88 o -1 8 1 265.69 258.66 12.33 o 0 8 1 462.96 475.39 11.27 o 1 8 1 90.75 85.19 4.76 o 2 8 1 862.03 881.96 10.90 o 3 8 1 33.88 24.91 12.85 o 4 8 1 124.69 121.14 16.96 o -3 9 1 11.37 13.22 19.17 o -2 9 1 378.02 397.22 15.64 o -1 9 1 36.43 31.17 11.84 o 0 9 1 679.76 669.95 26.00 o 1 9 1 402.89 394.57 14.76 o 2 9 1 557.73 558.30 19.90 o 3 9 1 190.52 164.84 18.17 o 4 9 1 45.74 14.00 51.80 o -3 10 1 32.79 7.35 36.40 o -2 10 1 94.83 92.46 19.62 o -1 10 1 123.41 120.46 13.29 o 0 10 1 121.04 118.28 11.29 o 1 10 1 212.33 206.80 11.21 o 2 10 1 7.85 0.00 12.44 o 3 10 1 186.38 208.77 26.67 o -2 11 1 14.41 15.54 26.46 o -1 11 1 197.57 214.08 15.55 o 0 11 1 54.26 35.99 16.77 o 1 11 1 92.52 76.04 12.48 o 2 11 1 39.35 29.36 17.71 o 3 11 1 131.97 126.31 36.18 o -1 12 1 199.68 231.83 28.91 o 0 12 1 7.19 0.00 33.16 o 1 12 1 61.72 29.00 20.29 o -1 -12 2 155.78 160.21 21.57 o 0 -12 2 8.11 1.53 22.23 o -2 -11 2 102.63 105.31 21.69 o -1 -11 2 215.85 213.34 11.50 o 0 -11 2 30.54 18.76 15.07 o 1 -11 2 0.91 0.00 21.07 o 2 -11 2 190.69 173.20 44.18 o -3 -10 2 3.18 0.00 14.53 o -2 -10 2 330.96 328.14 14.57 o -1 -10 2 84.97 87.87 8.98 o 0 -10 2 234.13 210.40 12.10 o 1 -10 2 15.60 15.28 14.42 o 2 -10 2 165.82 169.39 15.77 o 3 -10 2 3.82 0.00 36.38 o -4 -9 2 44.02 51.09 32.33 o -3 -9 2 0.17 0.00 9.97 o -2 -9 2 471.62 507.10 13.17 o -1 -9 2 6.54 1.28 7.56 o 0 -9 2 188.10 178.92 11.49 o 1 -9 2 54.07 45.47 6.23 o 2 -9 2 52.92 45.14 15.86 o 3 -9 2 55.15 47.29 21.53 o -4 -8 2 127.70 128.14 23.85 o -3 -8 2 7.27 8.02 9.30 o -2 -8 2 767.12 814.93 10.85 o -1 -8 2 178.39 170.30 6.21 o 0 -8 2 385.33 406.19 9.39 o 1 -8 2 259.55 235.86 6.56 o 2 -8 2 97.71 90.99 9.47 o 3 -8 2 219.06 209.06 17.01 o -4 -7 2 35.29 30.05 17.94 o -3 -7 2 218.04 234.55 11.48 o -2 -7 2 6.00 4.70 6.97 o -1 -7 2 1613.36 1571.28 21.63 o 0 -7 2 366.98 361.16 8.33 o 1 -7 2 1377.11 1403.70 27.10 o 2 -7 2 39.59 26.75 6.46 o 3 -7 2 618.35 675.13 13.30 o 4 -7 2 4.17 0.00 19.92 o -5 -6 2 50.33 80.09 58.19 o -4 -6 2 49.44 50.05 14.64 o -3 -6 2 545.75 553.22 13.92 o -2 -6 2 22.54 17.87 4.50 o -1 -6 2 2656.44 2703.36 29.30 o 0 -6 2 20.27 20.15 2.90 o 1 -6 2 790.20 832.06 8.38 o 2 -6 2 936.65 936.45 8.32 o 3 -6 2 472.77 475.37 8.04 o 4 -6 2 1.50 0.00 17.21 o -5 -5 2 148.69 152.60 27.39 o -4 -5 2 11.03 6.36 10.06 o -3 -5 2 328.92 320.40 5.43 o -2 -5 2 1072.91 1100.57 9.52 o -1 -5 2 5975.14 6025.68 68.56 o 0 -5 2 801.97 793.74 9.88 o 1 -5 2 309.87 292.26 4.57 o 2 -5 2 784.57 786.89 7.39 o 3 -5 2 35.41 31.29 5.22 o 4 -5 2 234.35 241.41 13.84 o 5 -5 2 0.78 0.00 31.00 o -5 -4 2 72.90 45.13 11.72 o -4 -4 2 68.44 65.89 7.35 o -3 -4 2 164.42 160.85 4.38 o -2 -4 2 1788.26 1822.70 15.27 o -1 -4 2 436.58 422.49 4.87 o 0 -4 2 2079.54 2020.48 29.91 o 1 -4 2 12.58 14.36 2.25 o 2 -4 2 1299.21 1364.57 12.71 o 3 -4 2 7.10 3.56 5.37 o 4 -4 2 365.09 365.85 12.66 o 5 -4 2 0.03 0.00 25.43 o -5 -3 2 39.70 27.75 11.94 o -4 -3 2 287.55 297.30 8.92 o -3 -3 2 132.91 132.47 4.53 o -2 -3 2 2639.25 2703.15 23.39 o -1 -3 2 2.50 2.64 1.92 o 0 -3 2 5493.46 5628.80 74.56 o 1 -3 2 61.23 58.21 1.95 o 2 -3 2 1930.31 2088.83 19.29 o 3 -3 2 300.83 311.28 7.15 o 4 -3 2 296.53 272.92 14.12 o 5 -3 2 3.79 0.74 17.70 o -5 -2 2 25.02 15.30 13.75 o -4 -2 2 311.08 322.13 7.26 o -3 -2 2 0.27 0.00 3.19 o -2 -2 2 1217.54 1250.06 11.33 o -1 -2 2 223.65 228.32 2.81 o 0 -2 2 9744.75 9580.38 259.81 o 1 -2 2 2362.93 2389.33 27.98 o 2 -2 2 670.81 685.18 5.87 o 3 -2 2 1976.86 2138.24 21.88 o 4 -2 2 231.58 204.16 7.78 o 5 -2 2 55.86 45.70 17.43 o -5 -1 2 17.23 1.05 12.42 o -4 -1 2 508.19 505.11 15.18 o -3 -1 2 183.31 167.49 4.67 o -2 -1 2 1239.78 1243.75 12.49 o -1 -1 2 5454.81 5378.02 64.23 o 0 -1 2 3346.30 3251.79 25.93 o 1 -1 2 2432.52 2492.29 28.62 o 2 -1 2 2.29 3.31 1.68 o 3 -1 2 2344.78 2544.24 22.15 o 4 -1 2 52.66 42.45 6.66 o 5 -1 2 54.80 56.53 12.08 o -5 0 2 88.42 80.78 14.45 o -4 0 2 177.96 141.55 14.64 o -3 0 2 739.06 760.47 9.32 o -2 0 2 47.73 44.73 2.00 o -1 0 2 43200.24 39475.39 791.08 o 1 0 2 4737.03 4743.50 41.09 o 2 0 2 142.52 145.00 2.49 o 3 0 2 1707.06 1813.69 17.47 o 4 0 2 120.26 114.48 5.48 o 5 0 2 71.68 69.17 12.94 o -5 1 2 153.58 144.25 22.66 o -4 1 2 32.94 30.27 8.25 o -3 1 2 788.13 804.11 15.99 o -2 1 2 214.24 206.66 4.01 o -1 1 2 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