#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213990.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_2213990_Fobs loop_ _publ_author_name 'Zhang, Zhen-Feng' 'Zhang, Jin-Ming' 'Guo, Jian-Ping' 'Qu, Gui-Rong' _publ_section_title ; trans-4,5-Dihydroxyimidazolidine-2-thione ; _journal_coeditor_code WN2125 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2821 _journal_page_last o2823 _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 98.595 _cell_angle_beta 106.740 _cell_angle_gamma 102.494 _cell_length_a 5.8092 _cell_length_b 6.5152 _cell_length_c 7.9189 _exptl_crystal_F_000 140.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file wn2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s250p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 42.39 _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 0 557.57 523.97 16.01 o 2 0 0 72.52 75.21 2.34 o 3 0 0 40.20 35.92 1.17 o 4 0 0 30.58 31.38 1.06 o 5 0 0 165.93 166.56 5.21 o 6 0 0 1.45 1.80 0.21 o -6 1 0 35.72 33.54 1.18 o -5 1 0 25.21 23.55 0.84 o -4 1 0 0.25 0.13 0.04 o -3 1 0 341.20 357.38 10.96 o -2 1 0 941.87 928.48 15.72 o -1 1 0 1557.84 1617.54 33.59 o 0 1 0 276.72 270.45 7.91 o 1 1 0 359.87 373.37 7.89 o 2 1 0 492.08 512.01 10.81 o 3 1 0 109.67 113.11 3.54 o 4 1 0 136.17 132.18 4.15 o 5 1 0 16.04 15.92 0.63 o 6 1 0 4.36 4.79 0.31 o -6 2 0 10.68 10.48 0.32 o -5 2 0 127.07 122.93 2.63 o -4 2 0 136.06 141.52 3.00 o -3 2 0 263.11 281.19 4.78 o -2 2 0 0.10 0.25 0.08 o -1 2 0 170.48 172.10 2.93 o 0 2 0 985.63 943.08 27.53 o 1 2 0 905.12 886.48 18.69 o 2 2 0 13.72 15.71 0.37 o 3 2 0 33.75 29.79 1.01 o 4 2 0 3.61 4.00 0.24 o 5 2 0 6.22 6.38 0.34 o -6 3 0 23.59 24.20 0.60 o -5 3 0 6.90 5.63 0.19 o -4 3 0 153.69 152.69 3.23 o -3 3 0 97.68 92.50 1.60 o -2 3 0 83.48 86.93 1.50 o -1 3 0 72.52 70.09 1.61 o 0 3 0 138.13 137.98 4.08 o 1 3 0 441.00 444.53 9.40 o 2 3 0 9.76 7.64 0.21 o 3 3 0 235.74 244.05 7.56 o 4 3 0 0.81 1.19 0.15 o 5 3 0 8.40 8.96 0.44 o -6 4 0 6.52 8.66 0.40 o -5 4 0 108.09 106.08 3.13 o -4 4 0 72.16 73.68 2.19 o -3 4 0 9.43 9.76 0.21 o -2 4 0 52.24 47.95 1.03 o -1 4 0 32.65 32.31 1.02 o 0 4 0 1.86 1.85 0.13 o 2 4 0 13.02 12.57 0.33 o 3 4 0 0.32 0.47 0.10 o 4 4 0 44.26 46.29 1.57 o -6 5 0 8.47 9.46 0.44 o -5 5 0 16.82 16.70 0.62 o -4 5 0 102.74 102.46 3.03 o -3 5 0 8.18 7.55 0.22 o -2 5 0 49.34 47.66 1.04 o -1 5 0 4.69 3.85 0.21 o 0 5 0 77.36 73.35 1.61 o 1 5 0 5.21 4.54 0.16 o 2 5 0 9.55 9.99 0.29 o 3 5 0 80.38 80.76 2.62 o -5 6 0 4.76 4.27 0.29 o -4 6 0 49.50 50.68 1.67 o -3 6 0 1.85 2.70 0.21 o -2 6 0 4.21 4.54 0.25 o -1 6 0 29.20 26.57 0.90 o 0 6 0 3.52 2.34 0.17 o 1 6 0 31.97 27.20 0.92 o 2 6 0 34.59 37.49 1.22 o -4 7 0 0.52 0.51 0.26 o -3 7 0 10.49 10.30 0.44 o -2 7 0 45.36 46.06 1.49 o -1 7 0 1.45 1.52 0.17 o 0 7 0 15.71 14.70 0.57 o -1 -7 1 43.04 47.77 1.54 o 0 -7 1 8.58 7.21 0.35 o 1 -7 1 0.11 0.37 0.12 o 2 -7 1 59.48 58.38 1.85 o 3 -7 1 7.69 8.29 0.27 o 4 -7 1 20.06 20.63 0.76 o -2 -6 1 8.54 9.25 0.39 o -1 -6 1 31.10 31.42 1.04 o 0 -6 1 18.17 17.02 0.61 o 1 -6 1 174.17 165.71 4.95 o 2 -6 1 15.19 14.30 0.37 o 3 -6 1 68.32 67.23 1.46 o 4 -6 1 22.23 20.07 0.72 o 5 -6 1 0.32 -0.01 0.15 o -3 -5 1 0.36 0.71 0.13 o -2 -5 1 24.94 27.12 0.65 o -1 -5 1 82.97 77.10 1.69 o 0 -5 1 199.27 189.18 5.61 o 1 -5 1 257.41 244.37 7.22 o 2 -5 1 54.21 52.96 1.15 o 3 -5 1 2.96 2.32 0.12 o 4 -5 1 3.17 2.48 0.19 o 5 -5 1 100.89 112.20 3.33 o -4 -4 1 0.01 -0.01 0.09 o -3 -4 1 1.45 0.52 0.10 o -2 -4 1 215.04 206.73 4.41 o -1 -4 1 7.41 7.15 0.20 o 0 -4 1 687.18 667.62 14.11 o 1 -4 1 41.40 33.42 0.73 o 2 -4 1 197.47 187.25 8.99 o 3 -4 1 159.58 159.32 3.29 o 4 -4 1 0.63 0.32 0.10 o 5 -4 1 11.85 12.30 0.48 o 6 -4 1 3.95 4.14 0.27 o -5 -3 1 0.19 0.08 0.10 o -4 -3 1 3.90 3.39 0.21 o -3 -3 1 205.99 202.83 6.29 o -2 -3 1 123.71 126.28 2.71 o -1 -3 1 214.34 216.72 4.61 o 0 -3 1 203.97 193.01 4.10 o 1 -3 1 27.48 23.92 0.53 o 2 -3 1 454.01 450.14 7.64 o 3 -3 1 33.76 32.88 0.59 o 4 -3 1 1.47 1.71 0.10 o 5 -3 1 4.52 3.84 0.22 o 6 -3 1 20.19 20.12 0.73 o -5 -2 1 106.65 108.70 3.47 o -4 -2 1 57.11 56.32 1.84 o -3 -2 1 32.61 32.86 0.79 o -2 -2 1 578.86 611.88 12.91 o -1 -2 1 305.25 315.37 6.67 o 0 -2 1 198.80 191.45 3.25 o 1 -2 1 1251.94 1235.42 35.91 o 2 -2 1 86.88 76.91 1.33 o 3 -2 1 1.61 1.34 0.05 o 4 -2 1 5.33 3.78 0.14 o 5 -2 1 23.77 22.47 0.55 o 6 -2 1 9.33 8.85 0.30 o -6 -1 1 41.49 41.96 1.46 o -5 -1 1 61.68 61.70 2.02 o -4 -1 1 62.37 56.71 1.84 o -3 -1 1 147.37 150.76 3.21 o -2 -1 1 19.66 21.02 0.47 o -1 -1 1 488.02 507.31 10.71 o 0 -1 1 0.58 1.13 0.04 o 1 -1 1 86.34 84.10 1.56 o 2 -1 1 324.51 313.89 6.64 o 3 -1 1 286.49 282.31 8.68 o 4 -1 1 48.82 51.59 1.67 o 5 -1 1 8.02 7.44 0.35 o 6 -1 1 39.46 41.20 1.42 o -6 0 1 4.65 4.57 0.29 o -5 0 1 209.83 215.21 6.69 o -4 0 1 135.74 132.74 4.15 o -3 0 1 128.26 140.20 2.98 o -2 0 1 39.12 38.66 0.83 o -1 0 1 1.02 0.93 0.06 o 0 0 1 17.06 18.17 0.54 o 1 0 1 894.59 867.67 19.17 o 2 0 1 183.25 185.61 3.95 o 3 0 1 152.67 150.14 4.66 o 4 0 1 52.48 51.98 1.69 o 5 0 1 71.06 70.49 2.29 o 6 0 1 0.70 0.72 0.16 o -6 1 1 53.96 55.09 1.24 o -5 1 1 53.22 53.75 1.76 o -4 1 1 30.92 26.76 0.90 o -3 1 1 8.77 5.82 0.51 o -2 1 1 1085.18 1149.77 19.46 o -1 1 1 198.47 200.95 3.41 o 0 1 1 341.90 332.32 9.72 o 1 1 1 598.52 550.77 11.63 o 2 1 1 82.16 75.37 1.62 o 3 1 1 285.71 301.65 9.29 o 4 1 1 152.09 156.11 4.88 o 5 1 1 0.36 0.51 0.13 o -6 2 1 7.79 6.83 0.23 o -5 2 1 66.97 63.76 1.40 o -4 2 1 196.91 192.61 4.05 o -3 2 1 68.44 65.15 1.13 o -2 2 1 649.55 691.69 11.70 o -1 2 1 828.48 829.62 17.50 o 0 2 1 7.01 5.02 0.19 o 1 2 1 5.33 4.95 0.14 o 2 2 1 472.59 481.27 10.19 o 3 2 1 53.30 49.76 1.63 o 4 2 1 25.72 22.33 0.82 o 5 2 1 38.59 39.73 1.39 o -6 3 1 52.16 50.41 1.14 o -5 3 1 1.29 1.07 0.09 o -4 3 1 45.63 46.29 1.02 o -3 3 1 2.81 1.66 0.08 o -2 3 1 977.41 1030.10 17.45 o -1 3 1 26.18 17.83 0.58 o 0 3 1 94.25 101.12 3.01 o 1 3 1 250.33 240.73 5.12 o 2 3 1 9.35 8.72 0.26 o 3 3 1 189.13 180.93 5.65 o 4 3 1 29.91 30.77 1.09 o -5 4 1 46.29 51.31 1.15 o -4 4 1 173.07 181.90 3.12 o -3 4 1 119.74 122.92 2.12 o -2 4 1 79.81 73.00 1.54 o -1 4 1 12.45 8.18 0.32 o 0 4 1 314.47 297.47 8.75 o 1 4 1 7.57 7.52 0.22 o 2 4 1 181.78 174.86 3.75 o 3 4 1 0.25 0.59 0.12 o 4 4 1 6.41 6.27 0.35 o -5 5 1 63.26 69.53 2.10 o -4 5 1 0.42 0.83 0.11 o -3 5 1 2.34 2.00 0.11 o -2 5 1 74.68 75.21 2.30 o -1 5 1 540.21 540.03 15.84 o 0 5 1 85.16 81.05 2.47 o 1 5 1 0.02 0.16 0.05 o 2 5 1 35.83 38.72 0.90 o 3 5 1 3.90 4.61 0.29 o -5 6 1 1.92 1.51 0.19 o -4 6 1 20.27 17.36 0.44 o -3 6 1 169.59 168.75 5.05 o -2 6 1 41.83 42.14 1.36 o -1 6 1 51.91 46.05 1.47 o 0 6 1 6.72 7.68 0.35 o 1 6 1 59.43 60.89 1.38 o 2 6 1 8.19 9.37 0.45 o -4 7 1 21.34 21.30 0.78 o -3 7 1 0.14 0.25 0.10 o -2 7 1 15.23 14.43 0.57 o -1 7 1 48.69 52.79 1.70 o 0 7 1 6.55 5.91 0.32 o -1 -7 2 14.70 15.56 0.60 o 0 -7 2 51.65 50.07 1.61 o 1 -7 2 0.74 0.82 0.14 o 2 -7 2 1.13 1.59 0.17 o 3 -7 2 33.70 36.23 0.85 o -2 -6 2 31.36 32.09 1.06 o -1 -6 2 2.38 1.86 0.16 o 0 -6 2 6.84 6.05 0.29 o 1 -6 2 130.14 127.45 3.84 o 2 -6 2 8.32 8.17 0.41 o 3 -6 2 30.12 28.22 0.67 o 4 -6 2 9.98 9.67 0.43 o -4 -5 2 1.40 1.68 0.20 o -3 -5 2 26.41 25.72 0.91 o -2 -5 2 28.52 29.32 0.96 o -1 -5 2 0.07 0.07 0.07 o 0 -5 2 78.39 77.14 2.35 o 1 -5 2 25.05 22.23 0.52 o 2 -5 2 10.67 10.16 0.32 o 3 -5 2 6.04 5.01 0.34 o 4 -5 2 120.71 127.23 3.75 o 5 -5 2 0.05 -0.01 0.12 o -4 -4 2 94.81 100.60 3.21 o -3 -4 2 46.79 46.11 1.04 o -2 -4 2 0.02 0.06 0.04 o -1 -4 2 20.75 16.10 0.56 o 0 -4 2 7.52 7.36 0.29 o 1 -4 2 31.64 30.45 0.67 o 2 -4 2 92.97 89.80 1.88 o 3 -4 2 206.70 205.56 4.71 o 4 -4 2 11.16 10.02 0.41 o 5 -4 2 14.16 12.93 0.52 o -5 -3 2 57.62 63.87 2.11 o -4 -3 2 13.28 10.89 0.45 o -3 -3 2 46.31 47.88 1.06 o -2 -3 2 13.96 10.28 0.26 o -1 -3 2 397.95 439.37 9.29 o 0 -3 2 13.74 13.59 0.26 o 1 -3 2 247.52 252.45 5.17 o 2 -3 2 19.03 18.39 0.34 o 3 -3 2 0.34 0.20 0.05 o 4 -3 2 424.19 448.56 12.82 o 5 -3 2 0.09 0.12 0.10 o 6 -3 2 0.83 1.12 0.16 o -6 -2 2 11.26 9.96 0.48 o -5 -2 2 15.72 14.54 0.59 o -4 -2 2 17.79 19.26 0.70 o -3 -2 2 256.74 261.56 5.56 o -2 -2 2 574.34 595.84 12.59 o -1 -2 2 424.66 451.53 9.54 o 0 -2 2 60.82 63.01 1.31 o 1 -2 2 307.19 325.93 5.53 o 2 -2 2 392.64 428.64 7.27 o 3 -2 2 300.60 307.00 6.41 o 4 -2 2 5.82 6.58 0.23 o 5 -2 2 20.65 18.76 0.48 o 6 -2 2 11.80 12.14 0.51 o -6 -1 2 10.96 10.31 0.48 o -5 -1 2 25.64 23.61 0.85 o -4 -1 2 579.49 601.37 18.44 o -3 -1 2 266.13 280.67 5.95 o -2 -1 2 11.59 11.61 0.28 o -1 -1 2 973.29 938.70 19.80 o 0 -1 2 1401.96 1279.52 52.72 o 1 -1 2 1208.66 1205.38 20.39 o 2 -1 2 1.42 0.35 0.04 o 3 -1 2 132.11 134.33 4.17 o 4 -1 2 62.37 59.76 1.93 o 5 -1 2 87.86 94.84 3.03 o -6 0 2 0.79 0.99 0.16 o -5 0 2 50.76 48.06 1.59 o -4 0 2 87.78 95.57 3.01 o -3 0 2 264.45 236.60 5.02 o -2 0 2 725.63 731.65 15.44 o -1 0 2 690.56 706.15 14.91 o 1 0 2 195.48 204.11 5.98 o 2 0 2 2.05 3.64 0.11 o 3 0 2 47.91 39.77 1.31 o 4 0 2 91.06 89.85 2.86 o 5 0 2 101.49 101.95 3.26 o -6 1 2 12.58 10.23 0.45 o -5 1 2 0.67 0.69 0.08 o -4 1 2 48.70 39.55 0.87 o -3 1 2 234.17 262.76 4.47 o -2 1 2 630.60 677.25 11.47 o -1 1 2 1797.21 1846.27 38.90 o 0 1 2 33.74 29.13 0.89 o 1 1 2 174.39 170.93 5.02 o 2 1 2 272.09 250.25 7.33 o 3 1 2 17.90 16.47 0.61 o 4 1 2 59.07 55.23 1.82 o 5 1 2 5.22 5.39 0.32 o -6 2 2 0.07 0.08 0.08 o -5 2 2 14.23 12.60 0.49 o -4 2 2 125.43 137.95 2.37 o -3 2 2 903.74 971.16 16.45 o -2 2 2 53.52 41.36 0.73 o -1 2 2 426.66 431.95 12.64 o 0 2 2 558.99 593.22 17.34 o 1 2 2 93.98 91.82 2.73 o 2 2 2 1.96 1.62 0.09 o 3 2 2 1.18 1.26 0.14 o 4 2 2 19.09 18.39 0.71 o -6 3 2 61.00 66.54 2.17 o -5 3 2 8.03 6.05 0.29 o -4 3 2 5.73 4.66 0.12 o -3 3 2 199.53 202.77 3.46 o -2 3 2 255.81 276.27 5.87 o -1 3 2 154.94 158.68 4.70 o 0 3 2 363.93 347.39 10.20 o 1 3 2 4.75 3.38 0.17 o 2 3 2 0.24 0.19 0.05 o 3 3 2 40.45 39.97 1.37 o 4 3 2 0.25 0.20 0.12 o -6 4 2 6.65 5.25 0.29 o -5 4 2 37.62 33.57 1.13 o -4 4 2 53.28 53.09 0.95 o -3 4 2 64.45 62.99 1.11 o -2 4 2 33.17 29.48 0.95 o -1 4 2 69.65 70.07 2.14 o 0 4 2 0.33 0.72 0.09 o 1 4 2 132.56 123.13 2.67 o 2 4 2 28.46 26.52 0.94 o 3 4 2 7.50 6.98 0.36 o -4 5 2 0.06 0.32 0.05 o -3 5 2 28.94 28.65 0.95 o -2 5 2 0.49 0.50 0.10 o -1 5 2 0.16 0.23 0.08 o 0 5 2 190.84 192.14 5.72 o 1 5 2 8.49 7.37 0.24 o 2 5 2 5.49 5.73 0.32 o -4 6 2 11.53 11.67 0.48 o -3 6 2 17.14 18.50 0.68 o -2 6 2 8.92 8.07 0.37 o -1 6 2 17.11 17.09 0.64 o 0 6 2 24.29 22.56 0.80 o 1 6 2 26.80 25.51 0.64 o -3 7 2 0.22 0.34 0.13 o -2 7 2 30.39 31.53 1.09 o -1 7 2 0.21 0.18 0.14 o -1 -7 3 35.72 37.77 1.25 o 0 -7 3 4.16 3.49 0.24 o 1 -7 3 3.76 3.09 0.21 o 2 -7 3 63.48 65.64 1.44 o 3 -7 3 1.74 1.86 0.14 o -2 -6 3 30.49 33.82 1.11 o -1 -6 3 0.10 0.47 0.10 o 0 -6 3 2.78 3.09 0.20 o 1 -6 3 201.73 201.58 4.18 o 2 -6 3 89.95 87.93 1.88 o 3 -6 3 14.69 16.36 0.43 o 4 -6 3 4.37 5.17 0.31 o -3 -5 3 1.87 2.38 0.17 o -2 -5 3 9.80 7.60 0.32 o -1 -5 3 227.26 227.52 6.74 o 0 -5 3 65.67 64.81 1.99 o 1 -5 3 11.23 11.34 0.30 o 2 -5 3 42.33 42.30 0.94 o 3 -5 3 4.40 4.24 0.16 o 4 -5 3 1.02 0.65 0.14 o 5 -5 3 77.59 84.13 2.57 o -5 -4 3 11.94 12.70 0.56 o -4 -4 3 1.83 2.78 0.20 o -3 -4 3 9.33 11.02 0.30 o -2 -4 3 312.81 320.47 6.81 o -1 -4 3 75.56 71.35 2.16 o 0 -4 3 112.60 118.01 2.45 o 1 -4 3 1.88 0.62 0.05 o 2 -4 3 85.52 85.80 1.81 o 3 -4 3 155.43 155.89 4.54 o 4 -4 3 0.96 1.34 0.16 o 5 -4 3 0.17 0.07 0.13 o -5 -3 3 1.98 1.62 0.19 o -4 -3 3 3.54 3.27 0.21 o -3 -3 3 192.57 203.11 4.34 o -2 -3 3 5.44 5.00 0.15 o -1 -3 3 374.39 380.28 8.05 o 0 -3 3 214.11 215.81 4.43 o 1 -3 3 109.91 111.69 2.32 o 2 -3 3 94.48 95.93 2.85 o 3 -3 3 8.47 8.19 0.34 o 4 -3 3 0.37 0.48 0.12 o 5 -3 3 13.83 13.65 0.55 o -6 -2 3 9.17 8.20 0.42 o -5 -2 3 26.15 24.18 0.88 o -4 -2 3 31.14 31.10 1.06 o -3 -2 3 1.51 1.04 0.05 o -2 -2 3 615.14 645.05 13.62 o -1 -2 3 203.74 200.75 4.26 o 0 -2 3 64.70 79.41 1.65 o 1 -2 3 0.12 1.44 0.08 o 2 -2 3 299.53 300.57 5.11 o 3 -2 3 33.11 30.42 0.69 o 4 -2 3 2.05 1.91 0.11 o 5 -2 3 23.15 26.59 0.92 o -6 -1 3 46.63 49.30 1.67 o -5 -1 3 99.18 98.08 3.13 o -4 -1 3 2.13 2.35 0.17 o -3 -1 3 154.96 155.28 3.32 o -2 -1 3 21.03 21.28 0.48 o -1 -1 3 66.28 65.17 1.12 o 0 -1 3 1007.84 986.74 24.90 o 1 -1 3 160.89 177.44 5.21 o 2 -1 3 33.64 37.99 0.83 o 3 -1 3 19.46 18.97 0.66 o 4 -1 3 4.24 4.74 0.25 o 5 -1 3 0.03 -0.01 0.11 o -6 0 3 87.16 90.62 2.93 o -5 0 3 89.16 88.01 2.81 o -4 0 3 0.21 0.21 0.04 o -3 0 3 104.25 108.10 2.32 o -2 0 3 356.19 354.76 7.51 o -1 0 3 139.01 142.89 2.44 o 0 0 3 85.40 77.80 2.31 o 1 0 3 44.73 46.67 1.40 o 2 0 3 186.05 176.95 3.77 o 3 0 3 91.97 93.65 2.96 o 4 0 3 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