#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202065.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_2202065_Fobs loop_ _publ_author_name 'Novoa de Armas, H\'ector' 'Peeters, Oswald M.' 'Blaton, Norbert M.' 'De Ranter, Camiel J.' 'Su\'arez Navarro, Margarita' 'Salfr\'an Solano, Esperanza' 'Verdecia Reyes, Yamila' 'Ochoa Rodr\'iguez, Estael' _publ_section_title ; 4-(4-Bromophenyl)-2,5-diethoxycarbonyl-6-methylthieno[2,3-b]pyridine ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o384 _journal_page_last o386 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8114 _cell_length_b 11.2988 _cell_length_c 45.3530 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file na6206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' to4 in P 21 21 21 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-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 _refln_sint/lambda 2 0 0 823.82 823.82 28.70 o 0.12802 4 0 0 911.70 911.70 30.19 o 0.25604 6 0 0 79.76 79.76 8.93 o 0.38405 8 0 0 297.20 297.20 17.24 o 0.51207 10 0 0 0.51 0.51 0.71 o 0.64009 1 1 0 6140.27 6140.27 78.36 o 0.07782 2 1 0 1514.22 1514.22 38.91 o 0.13545 3 1 0 3370.26 3370.26 58.05 o 0.19706 4 1 0 0.85 0.85 0.92 o 0.25983 5 1 0 1226.47 1226.47 35.02 o 0.32309 6 1 0 11.70 11.70 3.42 o 0.38660 7 1 0 6.45 6.45 2.54 o 0.45024 8 1 0 0.13 0.13 0.36 o 0.51398 9 1 0 9.79 9.79 3.13 o 0.57778 10 1 0 2.36 2.36 1.54 o 0.64162 0 2 0 9960.86 9960.86 99.80 o 0.08850 1 2 0 64.56 64.56 8.04 o 0.10923 2 2 0 9424.71 9424.71 97.08 o 0.15563 3 2 0 8814.85 8814.85 93.89 o 0.21144 4 2 0 458.25 458.25 21.41 o 0.27090 5 2 0 365.72 365.72 19.12 o 0.33206 6 2 0 460.40 460.40 21.46 o 0.39412 7 2 0 10.81 10.81 3.29 o 0.45672 8 2 0 8.86 8.86 2.98 o 0.51966 9 2 0 0.01 0.01 0.10 o 0.58284 10 2 0 17.40 17.40 4.17 o 0.64618 1 3 0 1452.13 1452.13 38.11 o 0.14738 2 3 0 12163.27 12163.27 110.29 o 0.18443 3 3 0 26.02 26.02 5.10 o 0.23345 4 3 0 299.71 299.71 17.31 o 0.28841 5 3 0 658.46 658.46 25.66 o 0.34649 6 3 0 38.66 38.66 6.22 o 0.40635 7 3 0 36.81 36.81 6.07 o 0.46732 8 3 0 5.40 5.40 2.32 o 0.52900 9 3 0 10.84 10.84 3.29 o 0.59118 0 4 0 612.28 612.28 24.74 o 0.17701 1 4 0 155.34 155.34 12.46 o 0.18823 2 4 0 1066.16 1066.16 32.65 o 0.21845 3 4 0 6325.33 6325.33 79.53 o 0.26116 4 4 0 267.27 267.27 16.35 o 0.31127 5 4 0 1423.98 1423.98 37.74 o 0.36573 6 4 0 57.28 57.28 7.57 o 0.42288 7 4 0 179.02 179.02 13.38 o 0.48176 8 4 0 4.77 4.77 2.19 o 0.54180 9 4 0 1.40 1.40 1.18 o 0.60266 1 5 0 2569.32 2569.32 50.69 o 0.23033 2 5 0 5204.61 5204.61 72.14 o 0.25563 3 5 0 496.47 496.47 22.28 o 0.29297 4 5 0 2713.47 2713.47 52.09 o 0.33840 5 5 0 65.86 65.86 8.12 o 0.38908 6 5 0 238.48 238.48 15.44 o 0.44323 7 5 0 101.05 101.05 10.05 o 0.49972 8 5 0 0.23 0.23 0.48 o 0.55783 9 5 0 0.96 0.96 0.98 o 0.61711 0 6 0 125.88 125.88 11.22 o 0.26551 1 6 0 483.43 483.43 21.99 o 0.27312 2 6 0 23.51 23.51 4.85 o 0.29477 3 6 0 28.00 28.00 5.29 o 0.32768 4 6 0 789.55 789.55 28.10 o 0.36885 5 6 0 112.86 112.86 10.62 o 0.41584 6 6 0 1.19 1.19 1.09 o 0.46690 7 6 0 1.62 1.62 1.27 o 0.52083 8 6 0 5.29 5.29 2.30 o 0.57682 9 6 0 0.30 0.30 0.55 o 0.63432 1 7 0 61.46 61.46 7.84 o 0.31631 2 7 0 441.88 441.88 21.02 o 0.33518 3 7 0 955.66 955.66 30.91 o 0.36446 4 7 0 37.20 37.20 6.10 o 0.40188 5 7 0 586.29 586.29 24.21 o 0.44540 6 7 0 195.76 195.76 13.99 o 0.49341 7 7 0 2.11 2.11 1.45 o 0.54472 8 7 0 0.15 0.15 0.39 o 0.59848 0 8 0 3071.36 3071.36 55.42 o 0.35402 1 8 0 387.27 387.27 19.68 o 0.35976 2 8 0 683.81 683.81 26.15 o 0.37646 3 8 0 3.99 3.99 2.00 o 0.40275 4 8 0 362.53 362.53 19.04 o 0.43690 5 8 0 19.83 19.83 4.45 o 0.47724 6 8 0 8.55 8.55 2.92 o 0.52233 7 8 0 9.08 9.08 3.01 o 0.57104 8 8 0 4.27 4.27 2.07 o 0.62253 1 9 0 2128.15 2128.15 46.13 o 0.40338 2 9 0 115.84 115.84 10.76 o 0.41834 3 9 0 2060.65 2060.65 45.39 o 0.44215 4 9 0 31.79 31.79 5.64 o 0.47347 5 9 0 245.83 245.83 15.68 o 0.51093 6 9 0 0.00 0.00 0.05 o 0.55328 7 9 0 2.56 2.56 1.60 o 0.59948 0 10 0 313.83 313.83 17.72 o 0.44252 1 10 0 233.23 233.23 15.27 o 0.44713 2 10 0 714.83 714.83 26.74 o 0.46067 3 10 0 117.51 117.51 10.84 o 0.48239 4 10 0 9.89 9.89 3.14 o 0.51126 5 10 0 0.92 0.92 0.96 o 0.54613 6 10 0 8.35 8.35 2.89 o 0.58594 7 10 0 0.05 0.05 0.22 o 0.62975 1 11 0 145.62 145.62 12.07 o 0.49097 2 11 0 179.74 179.74 13.41 o 0.50333 3 11 0 27.84 27.84 5.28 o 0.52328 4 11 0 49.22 49.22 7.02 o 0.55001 5 11 0 4.34 4.34 2.08 o 0.58256 6 11 0 0.02 0.02 0.15 o 0.62004 0 12 0 119.86 119.86 10.95 o 0.53103 1 12 0 343.55 343.55 18.54 o 0.53487 2 12 0 4.18 4.18 2.04 o 0.54624 3 12 0 0.83 0.83 0.91 o 0.56468 4 12 0 1.54 1.54 1.24 o 0.58953 5 12 0 1.10 1.10 1.05 o 0.62002 1 13 0 21.86 21.86 4.68 o 0.57883 2 13 0 114.83 114.83 10.72 o 0.58935 3 13 0 5.13 5.13 2.26 o 0.60649 4 13 0 28.23 28.23 5.31 o 0.62969 0 14 0 5.21 5.21 2.28 o 0.61953 1 14 0 14.23 14.23 3.77 o 0.62283 2 14 0 0.05 0.05 0.22 o 0.63262 1 0 1 11794.20 11794.20 108.60 o 0.06495 2 0 1 25713.38 25713.38 160.35 o 0.12849 3 0 1 1074.59 1074.59 32.78 o 0.19234 4 0 1 433.72 433.72 20.83 o 0.25627 5 0 1 10.92 10.92 3.30 o 0.32023 6 0 1 402.47 402.47 20.06 o 0.38421 7 0 1 25.02 25.02 5.00 o 0.44820 8 0 1 3.46 3.46 1.86 o 0.51219 9 0 1 3.33 3.33 1.83 o 0.57619 10 0 1 1.82 1.82 1.35 o 0.64019 -10 1 1 5.79 5.79 2.41 o 0.64171 -9 1 1 17.37 17.37 4.17 o 0.57788 -8 1 1 41.60 41.60 6.45 o 0.51410 -7 1 1 106.06 106.06 10.30 o 0.45038 -6 1 1 494.22 494.22 22.23 o 0.38675 -5 1 1 316.95 316.95 17.80 o 0.32328 -4 1 1 1298.96 1298.96 36.04 o 0.26007 -3 1 1 2951.23 2951.23 54.33 o 0.19737 -2 1 1 16706.97 16706.97 129.26 o 0.13590 -1 1 1 13144.31 13144.31 114.65 o 0.07859 0 1 1 1297.40 1297.40 36.02 o 0.04561 1 1 1 14550.16 14550.16 120.62 o 0.07859 2 1 1 15966.12 15966.12 126.36 o 0.13590 3 1 1 2573.97 2573.97 50.73 o 0.19737 4 1 1 1459.63 1459.63 38.21 o 0.26007 5 1 1 320.15 320.15 17.89 o 0.32328 6 1 1 511.02 511.02 22.61 o 0.38675 7 1 1 106.24 106.24 10.31 o 0.45038 8 1 1 42.61 42.61 6.53 o 0.51410 9 1 1 12.00 12.00 3.46 o 0.57788 10 1 1 5.39 5.39 2.32 o 0.64171 -10 2 1 0.22 0.22 0.47 o 0.64627 -9 2 1 22.93 22.93 4.79 o 0.58294 -8 2 1 21.48 21.48 4.63 o 0.51978 -7 2 1 570.61 570.61 23.89 o 0.45685 -6 2 1 137.62 137.62 11.73 o 0.39427 -5 2 1 1235.32 1235.32 35.15 o 0.33224 -4 2 1 1814.12 1814.12 42.59 o 0.27113 -3 2 1 3674.77 3674.77 60.62 o 0.21173 -2 2 1 63957.36 63957.36 252.90 o 0.15602 -1 2 1 36081.42 36081.42 189.95 o 0.10978 0 2 1 9773.91 9773.91 98.86 o 0.08919 1 2 1 38558.32 38558.32 196.36 o 0.10978 2 2 1 63831.14 63831.14 252.65 o 0.15602 3 2 1 3647.98 3647.98 60.40 o 0.21173 4 2 1 1841.23 1841.23 42.91 o 0.27113 5 2 1 1199.49 1199.49 34.63 o 0.33224 6 2 1 141.17 141.17 11.88 o 0.39427 7 2 1 525.29 525.29 22.92 o 0.45685 8 2 1 22.49 22.49 4.74 o 0.51978 9 2 1 22.36 22.36 4.73 o 0.58294 10 2 1 0.20 0.20 0.45 o 0.64627 -9 3 1 32.65 32.65 5.71 o 0.59128 -8 3 1 6.18 6.18 2.48 o 0.52912 -7 3 1 173.27 173.27 13.16 o 0.46745 -6 3 1 87.37 87.37 9.35 o 0.40650 -5 3 1 1387.68 1387.68 37.25 o 0.34666 -4 3 1 2421.24 2421.24 49.21 o 0.28862 -3 3 1 193.59 193.59 13.91 o 0.23371 -2 3 1 3428.55 3428.55 58.55 o 0.18476 -1 3 1 3464.54 3464.54 58.86 o 0.14779 0 3 1 7032.16 7032.16 83.86 o 0.13321 1 3 1 3419.44 3419.44 58.48 o 0.14779 2 3 1 3233.96 3233.96 56.87 o 0.18476 3 3 1 110.26 110.26 10.50 o 0.23371 4 3 1 2608.77 2608.77 51.08 o 0.28862 5 3 1 1469.51 1469.51 38.33 o 0.34666 6 3 1 78.87 78.87 8.88 o 0.40650 7 3 1 179.97 179.97 13.42 o 0.46745 8 3 1 4.54 4.54 2.13 o 0.52912 9 3 1 35.94 35.94 5.99 o 0.59128 -9 4 1 4.47 4.47 2.11 o 0.60276 -8 4 1 34.14 34.14 5.84 o 0.54191 -7 4 1 5.84 5.84 2.42 o 0.48189 -6 4 1 49.47 49.47 7.03 o 0.42303 -5 4 1 657.80 657.80 25.65 o 0.36590 -4 4 1 850.32 850.32 29.16 o 0.31146 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462.58 21.51 o 0.38924 6 5 1 20.25 20.25 4.50 o 0.44337 7 5 1 32.76 32.76 5.72 o 0.49984 8 5 1 15.77 15.77 3.97 o 0.55794 9 5 1 3.21 3.21 1.79 o 0.61721 -9 6 1 11.59 11.59 3.40 o 0.63442 -8 6 1 11.21 11.21 3.35 o 0.57692 -7 6 1 121.17 121.17 11.01 o 0.52094 -6 6 1 332.20 332.20 18.23 o 0.46703 -5 6 1 370.77 370.77 19.26 o 0.41599 -4 6 1 857.98 857.98 29.29 o 0.36902 -3 6 1 158.62 158.62 12.59 o 0.32786 -2 6 1 2224.03 2224.03 47.16 o 0.29497 -1 6 1 305.36 305.36 17.47 o 0.27334 0 6 1 2738.31 2738.31 52.33 o 0.26574 1 6 1 360.12 360.12 18.98 o 0.27334 2 6 1 2162.27 2162.27 46.50 o 0.29497 3 6 1 156.09 156.09 12.49 o 0.32786 4 6 1 811.50 811.50 28.49 o 0.36902 5 6 1 360.65 360.65 18.99 o 0.41599 6 6 1 339.24 339.24 18.42 o 0.46703 7 6 1 119.89 119.89 10.95 o 0.52094 8 6 1 11.45 11.45 3.38 o 0.57692 9 6 1 11.27 11.27 3.36 o 0.63442 -8 7 1 8.12 8.12 2.85 o 0.59858 -7 7 1 14.77 14.77 3.84 o 0.54483 -6 7 1 71.16 71.16 8.44 o 0.49353 -5 7 1 158.92 158.92 12.61 o 0.44554 -4 7 1 910.46 910.46 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15.36 3.92 o 0.54624 6 10 1 55.24 55.24 7.43 o 0.58604 7 10 1 4.21 4.21 2.05 o 0.62985 -6 11 1 3.58 3.58 1.89 o 0.62014 -5 11 1 29.96 29.96 5.47 o 0.58267 -4 11 1 119.82 119.82 10.95 o 0.55012 -3 11 1 93.82 93.82 9.69 o 0.52340 -2 11 1 78.12 78.12 8.84 o 0.50345 -1 11 1 41.48 41.48 6.44 o 0.49109 0 11 1 22.75 22.75 4.77 o 0.48690 1 11 1 34.24 34.24 5.85 o 0.49109 2 11 1 81.50 81.50 9.03 o 0.50345 3 11 1 98.56 98.56 9.93 o 0.52340 4 11 1 107.78 107.78 10.38 o 0.55012 5 11 1 30.66 30.66 5.54 o 0.58267 6 11 1 3.87 3.87 1.97 o 0.62014 -5 12 1 5.64 5.64 2.38 o 0.62012 -4 12 1 25.03 25.03 5.00 o 0.58963 -3 12 1 53.55 53.55 7.32 o 0.56479 -2 12 1 18.48 18.48 4.30 o 0.54635 -1 12 1 1.18 1.18 1.09 o 0.53499 0 12 1 121.01 121.01 11.00 o 0.53114 1 12 1 1.64 1.64 1.28 o 0.53499 2 12 1 19.28 19.28 4.39 o 0.54635 3 12 1 62.88 62.88 7.93 o 0.56479 4 12 1 30.21 30.21 5.50 o 0.58963 5 12 1 4.71 4.71 2.17 o 0.62012 -4 13 1 1.77 1.77 1.33 o 0.62978 -3 13 1 31.52 31.52 5.61 o 0.60659 -2 13 1 35.92 35.92 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