#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181144 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/23/2222343.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_2222343_Fobs loop_ _publ_author_name 'Liu, Xin-Lin' 'Li, Yu-Ming' _publ_section_title ; (Z)-{[3-(Hydroxymethyl)-1,3-thiazolidin-2-ylidene]amino}formonitrile ; _journal_coeditor_code HG2526 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1645 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.560 _cell_angle_beta 100.391 _cell_angle_gamma 105.473 _cell_length_a 5.5321 _cell_length_b 8.1790 _cell_length_c 8.4978 _exptl_crystal_F_000 164.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file hg2526Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 90310A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.09 _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 40.59 31.38 0.48 o 2 0 0 498.83 521.57 3.29 o 3 0 0 28.63 28.38 0.30 o 4 0 0 21.94 22.24 0.36 o 5 0 0 4.04 3.64 0.36 o 6 0 0 2.85 1.55 1.53 o -6 1 0 3.54 1.90 1.88 o -5 1 0 12.76 13.27 0.46 o -4 1 0 24.85 20.71 0.62 o -3 1 0 285.85 297.07 3.04 o -2 1 0 280.63 295.19 1.29 o -1 1 0 534.48 562.52 5.11 o 1 1 0 5789.18 5339.68 20.06 o 2 1 0 8.14 6.47 0.17 o 3 1 0 51.22 49.60 0.39 o 4 1 0 37.44 38.00 0.77 o 5 1 0 0.84 0.30 0.33 o -6 2 0 19.93 20.26 0.60 o -5 2 0 23.90 26.16 0.50 o -4 2 0 12.72 13.34 0.34 o -3 2 0 254.48 262.14 2.24 o -2 2 0 95.86 93.68 0.89 o -1 2 0 721.53 710.26 21.42 o 0 2 0 450.71 510.55 7.50 o 1 2 0 313.58 299.43 1.30 o 2 2 0 209.85 192.63 0.94 o 3 2 0 32.53 35.63 0.35 o 4 2 0 0.85 0.96 0.15 o 5 2 0 7.05 7.11 0.67 o -6 3 0 0.49 0.55 0.43 o -5 3 0 27.98 29.30 0.53 o -4 3 0 110.90 110.38 1.43 o -3 3 0 67.14 72.85 0.56 o -2 3 0 1772.87 1742.36 84.86 o -1 3 0 37.42 34.06 0.81 o 0 3 0 142.16 168.51 1.14 o 1 3 0 84.72 106.04 3.35 o 2 3 0 28.57 30.94 0.37 o 3 3 0 9.33 7.25 0.39 o 4 3 0 24.17 22.23 1.27 o 5 3 0 1.06 1.87 0.76 o -6 4 0 0.00 0.10 0.38 o -5 4 0 25.68 26.47 0.59 o -4 4 0 52.38 57.57 0.78 o -3 4 0 41.13 39.33 1.12 o -2 4 0 3.98 7.52 0.68 o -1 4 0 828.57 894.01 7.67 o 0 4 0 1.85 0.76 0.20 o 1 4 0 346.89 365.35 2.03 o 2 4 0 34.17 39.31 0.61 o 3 4 0 0.01 0.02 0.26 o 4 4 0 0.27 0.06 0.15 o -6 5 0 0.16 0.28 0.78 o -5 5 0 0.38 0.81 0.78 o -4 5 0 43.37 41.95 1.30 o -3 5 0 132.12 133.40 2.04 o -2 5 0 0.86 0.05 0.98 o -1 5 0 333.02 327.18 4.15 o 0 5 0 139.94 2.41 1.22 o 1 5 0 13.99 13.98 0.37 o 2 5 0 54.55 59.51 0.64 o 3 5 0 19.37 18.12 0.45 o 4 5 0 1.11 1.52 0.58 o -6 6 0 24.30 25.82 1.33 o 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247.33 4.37 o -2 3 1 7.39 5.78 0.19 o -1 3 1 1086.11 1165.16 9.55 o 0 3 1 85.02 88.50 0.77 o 1 3 1 46.16 53.15 0.68 o 2 3 1 59.84 67.11 0.90 o 3 3 1 163.95 172.08 1.39 o 4 3 1 3.39 3.39 0.28 o -6 4 1 0.12 -0.05 0.34 o -5 4 1 14.26 15.47 0.48 o -4 4 1 171.39 168.49 1.53 o -3 4 1 51.61 49.72 1.07 o -2 4 1 183.14 207.87 2.00 o -1 4 1 82.87 75.22 1.46 o 0 4 1 88.01 96.43 0.86 o 1 4 1 41.37 34.26 1.36 o 2 4 1 0.05 0.02 0.19 o 3 4 1 0.00 -0.07 0.31 o 4 4 1 6.70 4.81 1.16 o -6 5 1 18.44 19.09 0.54 o -5 5 1 4.36 4.12 0.30 o -4 5 1 0.03 0.05 0.21 o -3 5 1 81.37 82.47 1.03 o -2 5 1 151.15 138.73 1.33 o -1 5 1 97.92 106.79 0.87 o 0 5 1 291.95 310.70 2.16 o 1 5 1 1.07 1.70 0.32 o 2 5 1 9.95 12.31 0.73 o 3 5 1 0.35 1.03 0.67 o -6 6 1 26.47 24.52 1.20 o -5 6 1 49.30 51.93 1.31 o -4 6 1 1.47 1.27 0.49 o -3 6 1 34.72 31.97 0.77 o -2 6 1 49.50 52.86 1.03 o -1 6 1 1.96 1.55 0.17 o 0 6 1 14.06 14.23 0.56 o 1 6 1 107.33 115.47 1.22 o 2 6 1 1.32 2.13 0.67 o 3 6 1 11.23 12.85 0.65 o -5 7 1 36.42 35.14 0.95 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54.81 57.75 0.59 o -4 1 2 6.14 5.61 0.29 o -3 1 2 85.08 85.15 0.78 o -2 1 2 251.62 275.46 2.46 o -1 1 2 918.64 915.11 5.07 o 0 1 2 20.32 28.73 1.21 o 1 1 2 0.00 0.01 0.15 o 2 1 2 328.32 319.04 1.84 o 3 1 2 12.33 9.43 0.46 o 4 1 2 0.32 0.01 0.23 o 5 1 2 0.58 0.49 0.42 o -6 2 2 58.63 55.71 0.63 o -5 2 2 52.68 51.38 0.58 o -4 2 2 79.31 79.31 0.72 o -3 2 2 64.68 62.35 1.19 o -2 2 2 6.39 4.52 0.32 o -1 2 2 0.09 0.41 0.21 o 0 2 2 3.08 3.02 0.26 o 1 2 2 162.92 165.21 1.09 o 2 2 2 31.53 22.22 0.43 o 3 2 2 275.92 297.18 3.96 o 4 2 2 3.28 2.41 0.47 o 5 2 2 2.66 1.30 0.91 o -6 3 2 64.30 62.07 0.81 o -5 3 2 68.82 68.48 0.72 o -4 3 2 278.94 271.16 2.98 o -3 3 2 0.78 1.29 0.18 o -2 3 2 47.21 50.48 0.81 o -1 3 2 1.10 1.01 0.38 o 0 3 2 228.28 231.52 1.97 o 1 3 2 50.08 54.37 0.60 o 2 3 2 17.41 21.13 0.57 o 3 3 2 27.65 29.19 0.62 o 4 3 2 50.03 45.46 2.00 o -6 4 2 0.20 0.08 0.43 o -5 4 2 92.46 86.72 0.91 o -4 4 2 34.57 37.27 0.62 o -3 4 2 382.99 383.52 2.46 o -2 4 2 23.27 21.35 0.64 o -1 4 2 6.79 6.17 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