#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013504.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_2013504_Fobs loop_ _publ_author_name 'Toplak, Renata' 'Lah, Nina' 'Volmajer, Julija' 'Leban, Ivan' 'Majcen Le Mar\'echal, Alenka' _publ_section_title ; 2-Aminothiazole and 2-aminothiazolinone derivatives ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o502 _journal_page_last o505 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.800 _cell_angle_beta 101.050 _cell_angle_gamma 99.540 _cell_length_a 6.9572 _cell_length_b 8.1499 _cell_length_c 10.4564 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file sk1642Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k180 in P -1 JV 194' _shelx_refln_list_code 4 _shelx_f_calc_maximum 36.15 _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 2 0 0 12.60 11.65 0.26 o 3 0 0 0.91 3.03 0.15 o 4 0 0 62.74 59.11 0.85 o 5 0 0 4.69 5.70 0.14 o 6 0 0 92.10 99.99 1.49 o 7 0 0 60.45 64.08 1.16 o 8 0 0 80.50 84.28 3.09 o -8 1 0 2.38 2.04 0.21 o -7 1 0 3.25 3.85 0.15 o -6 1 0 5.07 6.37 0.65 o -5 1 0 28.83 28.49 0.49 o -4 1 0 415.50 413.92 5.62 o -3 1 0 10.99 8.17 0.14 o -1 1 0 74.41 62.76 1.89 o 2 1 0 710.31 654.17 14.43 o 3 1 0 17.68 14.58 0.31 o 4 1 0 135.52 138.34 2.76 o 5 1 0 2.34 2.48 0.11 o 6 1 0 291.59 303.82 6.72 o 7 1 0 61.82 69.83 2.18 o 8 1 0 33.84 33.78 1.36 o -8 2 0 33.63 31.75 1.02 o -7 2 0 27.88 28.14 0.64 o -6 2 0 71.12 66.80 1.05 o -5 2 0 71.19 65.24 0.96 o -4 2 0 382.00 365.13 4.87 o -3 2 0 342.13 315.41 5.34 o -2 2 0 216.60 204.52 3.09 o 2 2 0 94.88 81.29 1.38 o 3 2 0 784.74 795.26 13.23 o 4 2 0 215.02 216.54 3.61 o 5 2 0 74.99 70.43 1.35 o 6 2 0 124.98 127.09 3.53 o 7 2 0 60.27 63.23 1.85 o 8 2 0 7.14 5.58 0.38 o -8 3 0 32.28 35.00 1.24 o -7 3 0 50.42 54.75 1.62 o -6 3 0 387.38 411.64 7.67 o -5 3 0 372.15 382.32 5.82 o -4 3 0 479.70 486.05 8.44 o -3 3 0 29.17 32.26 0.47 o -2 3 0 64.43 58.47 0.89 o -1 3 0 14.61 12.56 0.25 o 0 3 0 89.31 88.22 2.73 o 1 3 0 41.37 36.15 0.78 o 2 3 0 1.32 -0.08 0.14 o 3 3 0 20.98 26.40 1.06 o 4 3 0 220.85 240.82 4.31 o 5 3 0 65.11 65.87 1.77 o 6 3 0 49.09 53.68 1.61 o 7 3 0 38.56 40.58 1.45 o -8 4 0 26.63 25.60 1.06 o -7 4 0 108.06 109.27 3.00 o -6 4 0 246.63 250.07 4.94 o -5 4 0 0.43 0.12 0.08 o -4 4 0 152.20 153.28 2.25 o -3 4 0 112.99 115.78 1.78 o -2 4 0 19.60 20.06 0.29 o -1 4 0 73.21 79.92 1.18 o 0 4 0 713.51 701.77 16.52 o 1 4 0 146.40 136.13 2.10 o 2 4 0 760.40 796.54 19.02 o 3 4 0 202.48 205.37 3.48 o 4 4 0 80.06 80.27 1.32 o 5 4 0 84.85 87.09 2.44 o 6 4 0 14.89 14.11 0.54 o 7 4 0 10.82 9.26 0.50 o -8 5 0 41.93 43.26 1.66 o -7 5 0 25.11 26.99 0.74 o -6 5 0 376.61 395.83 7.80 o -5 5 0 87.57 92.20 1.34 o -4 5 0 126.87 130.19 1.73 o -3 5 0 24.24 22.78 0.39 o -2 5 0 427.23 415.33 6.14 o -1 5 0 21.24 24.43 0.39 o 0 5 0 766.49 819.62 26.48 o 1 5 0 127.81 131.50 2.07 o 2 5 0 1.44 1.33 0.13 o 3 5 0 12.86 12.29 0.48 o 4 5 0 0.50 0.41 0.15 o 5 5 0 0.44 0.56 0.21 o 6 5 0 26.70 27.21 1.10 o -8 6 0 11.77 9.45 0.50 o -7 6 0 28.65 27.41 1.02 o -6 6 0 5.47 4.94 0.23 o -5 6 0 62.69 63.60 1.11 o -4 6 0 275.46 284.24 4.67 o -3 6 0 3.64 4.52 0.20 o -2 6 0 12.42 12.23 0.22 o -1 6 0 150.20 149.80 2.13 o 0 6 0 570.11 573.16 8.36 o 1 6 0 529.25 548.28 9.51 o 2 6 0 1.20 1.46 0.22 o 3 6 0 0.10 -0.03 0.16 o 4 6 0 35.40 35.07 1.07 o 5 6 0 28.41 27.56 1.02 o 6 6 0 1.39 1.36 0.28 o -7 7 0 2.91 2.97 0.37 o -6 7 0 15.30 13.53 0.49 o 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17.64 0.76 o -3 -9 1 0.00 0.61 0.41 o -2 -9 1 11.84 12.39 0.50 o -1 -9 1 4.30 3.16 0.34 o 0 -9 1 9.81 10.95 0.66 o 1 -9 1 0.32 0.23 0.13 o 2 -9 1 23.01 22.41 0.62 o 3 -9 1 80.30 81.49 2.32 o 4 -9 1 15.81 17.24 0.72 o 5 -9 1 0.07 -0.31 0.31 o -4 -8 1 4.36 3.97 0.32 o -3 -8 1 2.55 2.14 0.28 o -2 -8 1 5.87 6.42 0.36 o -1 -8 1 39.95 42.59 0.93 o 0 -8 1 15.59 15.79 0.37 o 1 -8 1 185.58 196.66 3.56 o 2 -8 1 188.69 188.06 3.71 o 3 -8 1 20.00 20.12 0.63 o 4 -8 1 80.86 80.28 2.20 o 5 -8 1 8.77 8.01 0.37 o 6 -8 1 2.83 2.32 0.34 o -5 -7 1 0.01 -0.03 0.25 o -4 -7 1 1.81 1.50 0.25 o -3 -7 1 2.34 2.84 0.25 o -2 -7 1 14.32 15.64 0.68 o -1 -7 1 50.69 54.45 1.45 o 0 -7 1 25.56 28.15 0.48 o 1 -7 1 369.68 375.88 6.03 o 2 -7 1 146.69 141.09 2.27 o 3 -7 1 57.89 57.03 1.09 o 4 -7 1 6.14 6.05 0.47 o 5 -7 1 16.46 15.11 0.41 o 6 -7 1 84.58 83.83 2.40 o 7 -7 1 18.72 19.46 0.83 o -6 -6 1 1.55 0.87 0.24 o -5 -6 1 15.07 14.62 0.57 o -4 -6 1 42.18 41.04 1.20 o -3 -6 1 52.74 55.13 1.45 o -2 -6 1 6.50 6.12 0.16 o -1 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14.85 0.33 o 6 -4 1 8.00 6.38 0.28 o 7 -4 1 11.65 12.21 0.49 o 8 -4 1 6.36 5.35 0.40 o -7 -3 1 4.49 5.21 0.33 o -6 -3 1 33.75 34.39 0.97 o -5 -3 1 64.66 63.58 1.69 o -4 -3 1 503.45 512.19 11.82 o -3 -3 1 1.33 2.59 0.09 o -2 -3 1 21.91 25.89 0.48 o -1 -3 1 296.98 288.77 5.03 o 1 -3 1 178.62 180.78 2.47 o 2 -3 1 457.46 469.11 6.81 o 3 -3 1 0.48 -0.07 0.24 o 4 -3 1 232.21 233.25 4.08 o 5 -3 1 5.27 5.46 0.17 o 6 -3 1 150.89 155.40 3.01 o 7 -3 1 7.89 7.81 0.37 o 8 -3 1 9.30 8.51 0.51 o -8 -2 1 44.91 44.78 1.82 o -7 -2 1 0.73 0.39 0.17 o -6 -2 1 5.30 7.26 0.28 o -5 -2 1 110.56 118.01 2.14 o -4 -2 1 2.50 1.79 0.10 o -3 -2 1 318.77 342.78 4.80 o -2 -2 1 243.07 238.71 3.70 o -1 -2 1 105.13 84.56 1.46 o 1 -2 1 91.08 89.14 1.35 o 2 -2 1 1160.93 1169.64 39.90 o 3 -2 1 772.51 811.69 16.09 o 4 -2 1 174.69 171.71 2.51 o 5 -2 1 1.44 2.47 0.22 o 6 -2 1 124.17 128.56 2.14 o 7 -2 1 5.00 5.58 0.21 o 8 -2 1 43.00 41.65 1.43 o -8 -1 1 30.09 31.41 1.25 o -7 -1 1 5.73 5.58 0.31 o -6 -1 1 32.86 32.10 1.04 o -5 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