#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202069.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_2202069_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 ; 6-Methyl-4-phenylthieno[2,3-b]pyridine-2,5-dicarboxylic acid ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o450 _journal_page_last o452 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.859 _cell_angle_gamma 90.000 _cell_length_a 13.3208 _cell_length_b 12.5015 _cell_length_c 8.9448 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file na6210Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' to1 in P 21/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.97 _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 -x,-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 1 0 0 2000.48 2000.48 44.73 o 0.03850 2 0 0 3394.47 3394.47 58.26 o 0.07700 3 0 0 200.71 200.71 14.17 o 0.11550 4 0 0 19.38 19.38 4.40 o 0.15400 5 0 0 3982.96 3982.96 63.11 o 0.19250 6 0 0 1993.76 1993.76 44.65 o 0.23101 7 0 0 737.43 737.43 27.16 o 0.26951 8 0 0 1433.85 1433.85 37.87 o 0.30801 9 0 0 1542.96 1542.96 39.28 o 0.34651 10 0 0 306.59 306.59 17.51 o 0.38501 11 0 0 42.62 42.62 6.53 o 0.42351 12 0 0 1.61 1.61 1.27 o 0.46201 13 0 0 317.51 317.51 17.82 o 0.50051 14 0 0 4.50 4.50 2.12 o 0.53901 15 0 0 2.87 2.87 1.69 o 0.57751 16 0 0 10.55 10.55 3.25 o 0.61601 1 1 0 8028.45 8028.45 89.60 o 0.05552 2 1 0 799.64 799.64 28.28 o 0.08677 3 1 0 450.61 450.61 21.23 o 0.12223 4 1 0 1.06 1.06 1.03 o 0.15911 5 1 0 545.34 545.34 23.35 o 0.19662 6 1 0 2.69 2.69 1.64 o 0.23444 7 1 0 141.24 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2390.52 48.89 o 0.16655 4 3 0 1045.04 1045.04 32.33 o 0.19523 5 3 0 1960.14 1960.14 44.27 o 0.22684 6 3 0 878.80 878.80 29.64 o 0.26031 7 3 0 16.87 16.87 4.11 o 0.29501 8 3 0 213.56 213.56 14.61 o 0.33055 9 3 0 383.36 383.36 19.58 o 0.36669 10 3 0 158.12 158.12 12.57 o 0.40327 11 3 0 25.49 25.49 5.05 o 0.44018 12 3 0 195.95 195.95 14.00 o 0.47734 13 3 0 44.02 44.02 6.64 o 0.51469 14 3 0 7.92 7.92 2.81 o 0.55221 15 3 0 4.40 4.40 2.10 o 0.58985 16 3 0 0.09 0.09 0.29 o 0.62759 0 4 0 3928.91 3928.91 62.68 o 0.15998 1 4 0 232.61 232.61 15.25 o 0.16455 2 4 0 99.66 99.66 9.98 o 0.17755 3 4 0 1345.16 1345.16 36.68 o 0.19732 4 4 0 3149.11 3149.11 56.12 o 0.22206 5 4 0 558.41 558.41 23.63 o 0.25030 6 4 0 6.48 6.48 2.55 o 0.28099 7 4 0 1.55 1.55 1.25 o 0.31341 8 4 0 2.77 2.77 1.67 o 0.34708 9 4 0 723.42 723.42 26.90 o 0.38166 10 4 0 66.12 66.12 8.13 o 0.41692 11 4 0 458.08 458.08 21.40 o 0.45272 12 4 0 38.95 38.95 6.24 o 0.48892 13 4 0 72.18 72.18 8.50 o 0.52546 14 4 0 65.49 65.49 8.09 o 0.56225 15 4 0 18.05 18.05 4.25 o 0.59926 16 4 0 9.68 9.68 3.11 o 0.63645 1 5 0 226.89 226.89 15.06 o 0.20365 2 5 0 560.07 560.07 23.67 o 0.21429 3 5 0 117.54 117.54 10.84 o 0.23094 4 5 0 4.35 4.35 2.09 o 0.25240 5 5 0 478.75 478.75 21.88 o 0.27758 6 5 0 0.28 0.28 0.53 o 0.30554 7 5 0 32.98 32.98 5.74 o 0.33559 8 5 0 188.94 188.94 13.75 o 0.36723 9 5 0 35.55 35.55 5.96 o 0.40007 10 5 0 138.69 138.69 11.78 o 0.43385 11 5 0 218.35 218.35 14.78 o 0.46835 12 5 0 170.24 170.24 13.05 o 0.50343 13 5 0 28.81 28.81 5.37 o 0.53898 14 5 0 1.08 1.08 1.04 o 0.57491 15 5 0 2.96 2.96 1.72 o 0.61116 16 5 0 2.75 2.75 1.66 o 0.64766 0 6 0 2623.40 2623.40 51.22 o 0.23997 1 6 0 2228.07 2228.07 47.20 o 0.24304 2 6 0 89.31 89.31 9.45 o 0.25202 3 6 0 3453.28 3453.28 58.76 o 0.26632 4 6 0 24.04 24.04 4.90 o 0.28514 5 6 0 443.36 443.36 21.06 o 0.30764 6 6 0 0.90 0.90 0.95 o 0.33309 7 6 0 9.85 9.85 3.14 o 0.36086 8 6 0 21.63 21.63 4.65 o 0.39045 9 6 0 1081.97 1081.97 32.89 o 0.42149 10 6 0 492.23 492.23 22.19 o 0.45367 11 6 0 190.52 190.52 13.80 o 0.48677 12 6 0 26.04 26.04 5.10 o 0.52061 13 6 0 0.42 0.42 0.65 o 0.55507 14 6 0 7.53 7.53 2.74 o 0.59002 15 6 0 0.97 0.97 0.98 o 0.62539 1 7 0 2309.26 2309.26 48.05 o 0.28260 2 7 0 186.05 186.05 13.64 o 0.29036 3 7 0 117.53 117.53 10.84 o 0.30286 4 7 0 46.46 46.46 6.82 o 0.31953 5 7 0 366.16 366.16 19.14 o 0.33976 6 7 0 327.81 327.81 18.11 o 0.36297 7 7 0 224.14 224.14 14.97 o 0.38861 8 7 0 523.77 523.77 22.89 o 0.41623 9 7 0 0.14 0.14 0.37 o 0.44548 10 7 0 31.57 31.57 5.62 o 0.47604 11 7 0 9.23 9.23 3.04 o 0.50768 12 7 0 5.23 5.23 2.29 o 0.54022 13 7 0 7.76 7.76 2.79 o 0.57349 14 7 0 74.01 74.01 8.60 o 0.60738 15 7 0 0.45 0.45 0.67 o 0.64180 0 8 0 473.31 473.31 21.76 o 0.31996 1 8 0 401.30 401.30 20.03 o 0.32227 2 8 0 2.47 2.47 1.57 o 0.32910 3 8 0 24.38 24.38 4.94 o 0.34017 4 8 0 47.45 47.45 6.89 o 0.35510 5 8 0 54.76 54.76 7.40 o 0.37341 6 8 0 31.86 31.86 5.64 o 0.39464 7 8 0 3.31 3.31 1.82 o 0.41834 8 8 0 3.64 3.64 1.91 o 0.44412 9 8 0 16.58 16.58 4.07 o 0.47164 10 8 0 3.46 3.46 1.86 o 0.50061 11 8 0 0.11 0.11 0.33 o 0.53079 12 8 0 6.17 6.17 2.48 o 0.56199 13 8 0 5.01 5.01 2.24 o 0.59404 14 8 0 42.73 42.73 6.54 o 0.62682 1 9 0 179.85 179.85 13.41 o 0.36201 2 9 0 8.37 8.37 2.89 o 0.36810 3 9 0 219.59 219.59 14.82 o 0.37803 4 9 0 96.60 96.60 9.83 o 0.39152 5 9 0 78.02 78.02 8.83 o 0.40820 6 9 0 710.88 710.88 26.66 o 0.42771 7 9 0 400.22 400.22 20.01 o 0.44967 8 9 0 0.18 0.18 0.42 o 0.47375 9 9 0 105.14 105.14 10.25 o 0.49964 10 9 0 19.16 19.16 4.38 o 0.52707 11 9 0 21.80 21.80 4.67 o 0.55581 12 9 0 15.16 15.16 3.89 o 0.58568 13 9 0 0.51 0.51 0.71 o 0.61651 14 9 0 22.62 22.62 4.76 o 0.64815 0 10 0 436.33 436.33 20.89 o 0.39995 1 10 0 334.54 334.54 18.29 o 0.40180 2 10 0 1354.53 1354.53 36.80 o 0.40730 3 10 0 441.83 441.83 21.02 o 0.41630 4 10 0 143.07 143.07 11.96 o 0.42858 5 10 0 961.35 961.35 31.01 o 0.44387 6 10 0 369.57 369.57 19.22 o 0.46187 7 10 0 110.94 110.94 10.53 o 0.48228 8 10 0 225.13 225.13 15.00 o 0.50481 9 10 0 11.82 11.82 3.44 o 0.52918 10 10 0 47.02 47.02 6.86 o 0.55515 11 10 0 175.72 175.72 13.26 o 0.58251 12 10 0 34.17 34.17 5.85 o 0.61108 13 10 0 1.72 1.72 1.31 o 0.64068 1 11 0 21.60 21.60 4.65 o 0.44163 2 11 0 25.36 25.36 5.04 o 0.44663 3 11 0 642.23 642.23 25.34 o 0.45486 4 11 0 299.69 299.69 17.31 o 0.46612 5 11 0 333.91 333.91 18.27 o 0.48022 6 11 0 64.58 64.58 8.04 o 0.49691 7 11 0 0.11 0.11 0.33 o 0.51593 8 11 0 15.50 15.50 3.94 o 0.53705 9 11 0 53.31 53.31 7.30 o 0.56002 10 11 0 5.28 5.28 2.30 o 0.58462 11 11 0 30.54 30.54 5.53 o 0.61067 12 11 0 5.72 5.72 2.39 o 0.63797 0 12 0 778.03 778.03 27.89 o 0.47994 1 12 0 3.59 3.59 1.90 o 0.48148 2 12 0 301.91 301.91 17.38 o 0.48608 3 12 0 8.74 8.74 2.96 o 0.49365 4 12 0 17.23 17.23 4.15 o 0.50405 5 12 0 54.52 54.52 7.38 o 0.51711 6 12 0 42.64 42.64 6.53 o 0.53264 7 12 0 20.32 20.32 4.51 o 0.55043 8 12 0 15.17 15.17 3.89 o 0.57027 9 12 0 1.94 1.94 1.39 o 0.59196 10 12 0 33.73 33.73 5.81 o 0.61529 11 12 0 10.94 10.94 3.31 o 0.64008 1 13 0 10.91 10.91 3.30 o 0.52136 2 13 0 55.37 55.37 7.44 o 0.52561 3 13 0 122.66 122.66 11.08 o 0.53261 4 13 0 0.23 0.23 0.48 o 0.54227 5 13 0 81.53 81.53 9.03 o 0.55443 6 13 0 50.05 50.05 7.07 o 0.56895 7 13 0 3.33 3.33 1.83 o 0.58564 8 13 0 72.17 72.17 8.50 o 0.60432 9 13 0 33.18 33.18 5.76 o 0.62482 10 13 0 46.40 46.40 6.81 o 0.64697 0 14 0 22.07 22.07 4.70 o 0.55993 1 14 0 0.01 0.01 0.10 o 0.56125 2 14 0 120.16 120.16 10.96 o 0.56520 3 14 0 43.00 43.00 6.56 o 0.57172 4 14 0 3.38 3.38 1.84 o 0.58073 5 14 0 7.12 7.12 2.67 o 0.59210 6 14 0 100.93 100.93 10.05 o 0.60571 7 14 0 64.56 64.56 8.04 o 0.62142 8 14 0 2.35 2.35 1.53 o 0.63906 1 15 0 2.18 2.18 1.48 o 0.60116 2 15 0 10.65 10.65 3.26 o 0.60485 3 15 0 1.20 1.20 1.10 o 0.61095 4 15 0 6.37 6.37 2.52 o 0.61938 5 15 0 12.32 12.32 3.51 o 0.63006 6 15 0 0.00 0.00 0.06 o 0.64287 0 16 0 19.78 19.78 4.45 o 0.63992 1 16 0 0.05 0.05 0.21 o 0.64108 2 16 0 57.53 57.53 7.59 o 0.64454 -17 1 1 18.40 18.40 4.29 o 0.64542 -16 1 1 34.34 34.34 5.86 o 0.60716 -15 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0.18432 4 3 1 311.61 311.61 17.65 o 0.21291 5 3 1 267.81 267.81 16.37 o 0.24424 6 3 1 208.61 208.61 14.44 o 0.27739 7 3 1 63.00 63.00 7.94 o 0.31176 8 3 1 5.50 5.50 2.34 o 0.34701 9 3 1 51.15 51.15 7.15 o 0.38288 10 3 1 16.38 16.38 4.05 o 0.41922 11 3 1 0.03 0.03 0.16 o 0.45591 12 3 1 36.26 36.26 6.02 o 0.49288 13 3 1 2.62 2.62 1.62 o 0.53006 14 3 1 7.03 7.03 2.65 o 0.56743 15 3 1 2.53 2.53 1.59 o 0.60493 16 3 1 1.43 1.43 1.20 o 0.64256 -16 4 1 0.74 0.74 0.86 o 0.62660 -15 4 1 23.06 23.06 4.80 o 0.58963 -14 4 1 28.27 28.27 5.32 o 0.55286 -13 4 1 215.52 215.52 14.68 o 0.51635 -12 4 1 303.31 303.31 17.42 o 0.48015 -11 4 1 17.22 17.22 4.15 o 0.44433 -10 4 1 184.09 184.09 13.57 o 0.40901 -9 4 1 360.64 360.64 18.99 o 0.37431 -8 4 1 322.12 322.12 17.95 o 0.34042 -7 4 1 4.46 4.46 2.11 o 0.30763 -6 4 1 1099.32 1099.32 33.16 o 0.27631 -5 4 1 0.25 0.25 0.50 o 0.24704 -4 4 1 4224.60 4224.60 65.00 o 0.22061 -3 4 1 1030.60 1030.60 32.10 o 0.19818 -2 4 1 114.87 114.87 10.72 o 0.18123 -1 4 1 970.93 970.93 31.16 o 0.17141 0 4 1 4049.74 4049.74 63.64 o 0.16995 1 4 1 737.00 737.00 27.15 o 0.17705 2 4 1 121.89 121.89 11.04 o 0.19177 3 4 1 214.30 214.30 14.64 o 0.21253 4 4 1 322.65 322.65 17.96 o 0.23776 5 4 1 1028.14 1028.14 32.06 o 0.26618 6 4 1 70.55 70.55 8.40 o 0.29688 7 4 1 138.07 138.07 11.75 o 0.32923 8 4 1 131.63 131.63 11.47 o 0.36278 9 4 1 15.32 15.32 3.91 o 0.39723 10 4 1 10.52 10.52 3.24 o 0.43236 11 4 1 11.10 11.10 3.33 o 0.46803 12 4 1 24.46 24.46 4.95 o 0.50411 13 4 1 177.92 177.92 13.34 o 0.54052 14 4 1 57.62 57.62 7.59 o 0.57721 15 4 1 0.68 0.68 0.82 o 0.61412 -16 5 1 18.98 18.98 4.36 o 0.63799 -15 5 1 0.21 0.21 0.46 o 0.60171 -14 5 1 108.80 108.80 10.43 o 0.56573 -13 5 1 68.53 68.53 8.28 o 0.53011 -12 5 1 152.71 152.71 12.36 o 0.49491 -11 5 1 108.21 108.21 10.40 o 0.46025 -10 5 1 97.46 97.46 9.87 o 0.42624 -9 5 1 502.18 502.18 22.41 o 0.39307 -8 5 1 1.12 1.12 1.06 o 0.36095 -7 5 1 338.21 338.21 18.39 o 0.33020 -6 5 1 292.82 292.82 17.11 o 0.30124 -5 5 1 604.29 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