#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217465.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_2217465_Fobs loop_ _publ_author_name 'Ge, Chunhua' 'Guo, Ya'nan' 'Zhang, Xiangdong' 'Zhang, Xiaoyan' 'Liu, Qitao' _publ_section_title ; 3,3'-(Ethane-1,2-diyl)bis(2-thioxo-1,3-oxazolidin-4-one) ; _journal_coeditor_code CV2350 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o506 _journal_volume 64 _journal_year 2008 _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 105.216 _cell_angle_gamma 90.000 _cell_length_a 6.2845 _cell_length_b 12.3252 _cell_length_c 7.0797 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8114 _cod_data_source_file cv2350Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GCH02 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.17 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1590.15 1664.01 19.06 o 2 0 0 2.38 0.63 0.83 o 3 0 0 1103.88 1158.35 29.00 o 4 0 0 543.08 607.20 50.62 o 5 0 0 325.04 330.36 10.75 o 6 0 0 120.62 122.64 4.64 o 7 0 0 59.49 60.28 5.07 o 1 1 0 1093.80 1182.56 11.96 o 2 1 0 1065.82 1272.94 16.90 o 3 1 0 227.99 277.56 8.07 o 4 1 0 65.02 51.99 1.56 o 5 1 0 286.86 304.81 7.00 o 6 1 0 50.28 44.23 1.97 o 7 1 0 36.81 40.07 2.16 o 0 2 0 103.62 102.49 3.66 o 1 2 0 42.60 44.04 2.65 o 2 2 0 485.65 583.88 21.43 o 3 2 0 132.19 164.37 5.84 o 4 2 0 0.03 1.54 1.10 o 5 2 0 2.99 1.47 2.26 o 6 2 0 1.32 1.06 1.42 o 7 2 0 13.55 12.12 2.40 o 1 3 0 548.03 604.35 27.95 o 2 3 0 598.87 628.37 24.73 o 3 3 0 762.10 978.18 70.63 o 4 3 0 97.27 110.44 5.86 o 5 3 0 85.02 89.97 3.12 o 6 3 0 1.10 2.45 2.08 o 7 3 0 10.30 4.60 2.66 o 0 4 0 16684.85 15385.65 117.03 o 1 4 0 382.77 409.10 10.42 o 2 4 0 159.87 161.94 4.76 o 3 4 0 711.69 728.61 19.52 o 4 4 0 575.45 610.95 22.78 o 5 4 0 61.29 61.07 5.29 o 6 4 0 66.10 67.85 3.39 o 7 4 0 21.84 24.17 8.10 o 1 5 0 1.37 0.00 0.96 o 2 5 0 522.32 535.56 13.52 o 3 5 0 11.06 15.22 2.35 o 4 5 0 161.47 181.12 5.42 o 5 5 0 220.96 228.25 10.62 o 6 5 0 80.61 71.03 3.89 o 7 5 0 44.26 49.21 4.13 o 0 6 0 17.71 20.50 1.94 o 1 6 0 62.03 61.02 1.99 o 2 6 0 517.48 552.67 15.01 o 3 6 0 128.40 137.79 7.24 o 4 6 0 2.86 4.97 2.12 o 5 6 0 41.59 43.53 2.71 o 6 6 0 0.06 1.19 1.53 o 1 7 0 2.46 6.90 1.24 o 2 7 0 98.23 110.28 3.91 o 3 7 0 255.79 274.80 8.27 o 4 7 0 89.33 94.20 8.44 o 5 7 0 1.37 2.04 1.95 o 6 7 0 44.63 46.90 3.18 o 0 8 0 521.78 536.31 19.37 o 1 8 0 40.34 41.43 2.29 o 2 8 0 78.13 73.38 5.98 o 3 8 0 150.57 147.75 4.11 o 4 8 0 224.84 246.76 6.96 o 5 8 0 9.15 10.02 2.32 o 6 8 0 24.72 24.11 3.25 o 1 9 0 274.59 278.47 7.80 o 2 9 0 180.20 186.13 7.36 o 3 9 0 6.86 3.83 2.22 o 4 9 0 206.87 221.84 7.14 o 5 9 0 122.13 120.06 4.86 o 6 9 0 39.03 38.68 6.97 o 0 10 0 46.25 48.62 3.46 o 1 10 0 125.79 130.37 3.87 o 2 10 0 2.09 6.27 1.38 o 3 10 0 8.95 8.79 2.18 o 4 10 0 9.97 6.27 3.35 o 5 10 0 53.55 45.08 3.30 o 1 11 0 0.11 2.28 1.47 o 2 11 0 0.14 0.00 1.42 o 3 11 0 11.50 13.90 2.15 o 4 11 0 35.10 31.00 2.69 o 5 11 0 15.26 20.88 3.89 o 0 12 0 8.84 8.97 2.80 o 1 12 0 48.81 49.99 3.03 o 2 12 0 0.00 0.00 1.23 o 3 12 0 0.02 0.49 1.65 o 4 12 0 4.07 4.75 2.47 o 1 13 0 146.27 144.86 4.75 o 2 13 0 35.03 37.09 3.09 o 3 13 0 0.25 0.31 1.46 o 0 14 0 12.82 14.76 3.25 o 1 14 0 24.93 23.78 3.26 o 2 14 0 8.60 7.17 2.18 o 1 15 0 1.04 2.36 1.66 o -7 1 1 15.93 11.57 1.59 o -6 1 1 36.20 36.52 1.92 o -5 1 1 0.18 2.68 0.97 o -4 1 1 10.04 13.64 1.02 o -3 1 1 909.07 1003.04 18.02 o -2 1 1 325.56 382.98 6.63 o -1 1 1 1752.10 1740.34 16.32 o 0 1 1 104.24 91.19 2.21 o 1 1 1 7.61 6.34 0.64 o 2 1 1 1898.58 2063.44 23.83 o 3 1 1 954.84 1178.16 41.92 o 4 1 1 82.31 77.86 1.95 o 5 1 1 61.61 65.10 2.71 o 6 1 1 4.09 5.32 1.54 o 7 1 1 0.24 0.36 1.10 o -7 2 1 24.14 30.06 2.45 o -6 2 1 126.48 130.55 4.05 o -5 2 1 636.17 740.03 18.74 o -4 2 1 578.24 678.14 18.53 o -3 2 1 440.83 479.94 15.07 o -2 2 1 64.38 56.67 1.76 o -1 2 1 4885.19 5013.48 145.49 o 0 2 1 2809.09 2685.18 29.12 o 1 2 1 781.86 757.46 18.21 o 2 2 1 446.92 515.69 18.50 o 3 2 1 467.44 511.02 22.19 o 4 2 1 77.92 64.79 2.78 o 5 2 1 479.86 463.34 38.54 o 6 2 1 94.62 67.10 3.69 o 7 2 1 107.50 110.50 9.46 o -7 3 1 0.01 0.35 1.36 o -6 3 1 189.11 202.27 6.78 o -5 3 1 222.29 243.90 8.46 o -4 3 1 1.17 1.15 1.04 o -3 3 1 445.01 456.48 13.07 o -2 3 1 290.35 307.28 8.02 o -1 3 1 4596.07 4650.39 53.20 o 0 3 1 3708.90 3589.06 44.22 o 1 3 1 155.99 150.98 3.95 o 2 3 1 321.61 311.89 13.15 o 3 3 1 1142.25 1215.73 33.99 o 4 3 1 2.45 1.23 1.14 o 5 3 1 91.09 99.39 6.45 o 6 3 1 10.98 17.76 3.23 o 7 3 1 15.68 22.51 6.63 o -7 4 1 0.81 0.00 1.27 o -6 4 1 66.75 75.20 3.43 o -5 4 1 1.04 2.32 1.68 o -4 4 1 14.78 18.50 1.67 o -3 4 1 2.59 0.00 1.50 o -2 4 1 75.09 80.15 2.08 o -1 4 1 1150.85 1220.42 25.68 o 0 4 1 499.95 512.38 17.02 o 1 4 1 30.25 35.13 1.45 o 2 4 1 3.89 4.21 1.21 o 3 4 1 7.75 9.43 1.33 o 4 4 1 0.34 0.30 1.21 o 5 4 1 197.18 212.48 11.89 o 6 4 1 1.82 1.45 2.02 o -7 5 1 0.19 0.08 1.36 o -6 5 1 0.03 0.00 1.83 o -5 5 1 20.75 21.23 2.18 o -4 5 1 105.71 124.36 3.51 o -3 5 1 46.98 44.41 1.95 o -2 5 1 132.97 151.10 4.47 o -1 5 1 186.06 183.14 6.26 o 0 5 1 693.18 747.96 21.60 o 1 5 1 63.72 61.65 5.32 o 2 5 1 270.68 271.16 8.86 o 3 5 1 97.02 103.37 3.23 o 4 5 1 68.40 67.74 4.78 o 5 5 1 47.02 50.79 3.05 o 6 5 1 15.80 14.06 2.43 o -7 6 1 16.60 20.12 2.38 o -6 6 1 41.47 45.25 2.98 o -5 6 1 374.16 408.16 22.10 o -4 6 1 387.78 444.66 13.58 o -3 6 1 18.78 17.44 1.84 o -2 6 1 266.34 238.06 10.14 o -1 6 1 1497.88 1447.57 52.51 o 0 6 1 341.91 353.47 12.42 o 1 6 1 403.25 401.96 10.73 o 2 6 1 128.76 118.08 8.09 o 3 6 1 1.39 6.30 2.08 o 4 6 1 70.91 64.73 2.91 o 5 6 1 238.03 225.40 7.49 o 6 6 1 18.63 14.34 2.32 o -6 7 1 147.84 162.95 10.54 o -5 7 1 194.93 188.51 5.52 o -4 7 1 38.34 35.88 2.33 o -3 7 1 70.72 67.32 2.84 o -2 7 1 75.41 68.39 5.22 o -1 7 1 1015.62 1010.73 32.99 o 0 7 1 2521.93 2411.30 45.94 o 1 7 1 172.95 175.93 6.98 o 2 7 1 13.45 15.80 1.65 o 3 7 1 636.37 663.22 32.47 o 4 7 1 24.43 33.24 3.56 o 5 7 1 12.60 13.38 4.13 o 6 7 1 12.13 15.94 2.76 o -6 8 1 42.64 43.91 5.26 o -5 8 1 3.33 4.74 1.90 o -4 8 1 0.03 0.35 1.20 o -3 8 1 0.36 1.37 1.35 o -2 8 1 125.80 131.00 6.10 o -1 8 1 311.14 320.69 9.30 o 0 8 1 88.82 97.42 3.15 o 1 8 1 0.02 0.00 1.73 o 2 8 1 28.30 27.30 1.87 o 3 8 1 13.12 14.56 4.37 o 4 8 1 8.24 10.25 2.25 o 5 8 1 136.41 138.81 4.97 o 6 8 1 9.94 3.48 2.44 o -6 9 1 2.34 2.88 2.18 o -5 9 1 0.10 1.32 1.69 o -4 9 1 98.68 92.13 3.72 o -3 9 1 32.97 33.02 2.49 o -2 9 1 264.23 265.86 7.45 o -1 9 1 50.38 45.94 2.41 o 0 9 1 74.49 76.82 2.92 o 1 9 1 61.36 58.49 2.88 o 2 9 1 18.63 17.79 1.95 o 3 9 1 0.90 0.00 1.34 o 4 9 1 0.73 0.00 1.65 o 5 9 1 33.40 32.09 2.97 o -5 10 1 91.23 91.72 6.44 o -4 10 1 83.57 90.75 3.90 o -3 10 1 10.82 10.11 1.81 o -2 10 1 189.71 187.14 6.62 o -1 10 1 206.13 196.54 5.35 o 0 10 1 23.03 18.16 2.15 o 1 10 1 161.81 153.41 5.22 o 2 10 1 9.52 8.11 1.67 o 3 10 1 71.18 72.70 4.17 o 4 10 1 32.75 33.43 2.68 o 5 10 1 41.44 37.04 3.36 o -5 11 1 18.46 15.78 2.65 o -4 11 1 78.19 81.17 3.70 o -3 11 1 33.22 32.89 2.77 o -2 11 1 55.32 53.43 3.15 o -1 11 1 25.51 31.80 2.42 o 0 11 1 367.76 352.40 10.89 o 1 11 1 29.76 33.93 3.41 o 2 11 1 2.83 1.63 1.31 o 3 11 1 253.50 247.67 8.89 o 4 11 1 99.72 93.50 5.13 o -4 12 1 14.34 17.46 3.12 o -3 12 1 0.13 0.00 1.21 o -2 12 1 90.79 90.48 3.66 o -1 12 1 8.88 7.39 1.87 o 0 12 1 1.33 2.78 1.83 o 1 12 1 7.75 10.74 3.69 o 2 12 1 13.54 17.24 2.24 o 3 12 1 8.24 5.84 3.92 o 4 12 1 24.91 23.52 2.99 o -4 13 1 10.23 7.42 4.00 o -3 13 1 0.36 3.05 1.44 o -2 13 1 27.90 31.71 2.84 o -1 13 1 0.35 0.00 1.42 o 0 13 1 15.35 15.08 2.00 o 1 13 1 0.01 0.66 1.37 o 2 13 1 8.43 8.15 4.12 o 3 13 1 0.08 0.00 1.40 o -3 14 1 5.56 2.06 2.01 o -2 14 1 24.35 24.51 2.68 o -1 14 1 11.11 8.51 2.48 o 0 14 1 0.03 0.00 1.31 o 1 14 1 13.32 11.67 2.25 o 2 14 1 0.02 1.61 1.40 o -1 15 1 0.06 0.00 1.58 o 0 15 1 48.43 40.32 4.46 o -7 0 2 48.37 49.90 4.20 o -6 0 2 996.45 926.76 37.68 o -5 0 2 879.59 922.39 33.77 o -4 0 2 131.03 100.59 3.94 o -3 0 2 316.46 285.74 11.99 o -2 0 2 1365.62 1326.56 38.50 o -1 0 2 3686.26 3299.03 55.75 o 0 0 2 3791.31 3567.58 56.52 o 1 0 2 1015.16 1041.62 34.90 o 2 0 2 263.08 220.42 8.49 o 3 0 2 679.17 644.35 24.39 o 4 0 2 29.91 43.39 3.29 o 5 0 2 82.99 81.58 4.79 o 6 0 2 127.98 138.67 7.76 o -7 1 2 5.59 1.93 1.69 o -6 1 2 72.19 66.84 3.36 o -5 1 2 11.16 8.29 1.60 o -4 1 2 22.41 14.00 1.79 o -3 1 2 192.02 251.24 6.77 o -2 1 2 550.85 516.94 14.76 o -1 1 2 564.34 482.86 12.78 o 0 1 2 628.62 644.34 34.48 o 1 1 2 449.15 472.47 11.52 o 2 1 2 263.12 216.86 6.61 o 3 1 2 289.79 327.97 9.25 o 4 1 2 397.50 391.01 11.03 o 5 1 2 314.32 292.46 9.76 o 6 1 2 9.37 10.27 3.35 o -7 2 2 1.68 2.46 2.32 o -6 2 2 0.73 2.35 2.48 o -5 2 2 17.66 24.73 2.92 o -4 2 2 7.41 6.39 2.26 o -3 2 2 489.53 587.25 21.23 o -2 2 2 11.76 11.46 1.68 o -1 2 2 76.33 81.98 2.95 o 0 2 2 53.79 52.05 2.31 o 1 2 2 82.12 82.12 2.85 o 2 2 2 485.77 559.49 19.53 o 3 2 2 22.02 24.80 2.43 o 4 2 2 17.17 20.03 2.63 o 5 2 2 0.25 6.48 2.45 o 6 2 2 1.14 2.02 2.46 o -7 3 2 0.08 1.63 2.26 o -6 3 2 68.88 65.58 4.37 o -5 3 2 0.07 1.97 2.11 o -4 3 2 36.70 28.48 2.77 o -3 3 2 83.22 117.82 4.19 o -2 3 2 1823.94 1833.11 51.21 o -1 3 2 0.26 5.97 1.48 o 0 3 2 70.01 73.89 2.77 o 1 3 2 837.05 903.61 35.78 o 2 3 2 7.27 5.29 1.75 o 3 3 2 7.84 9.54 1.95 o 4 3 2 298.77 311.87 15.69 o 5 3 2 162.48 137.85 6.17 o 6 3 2 26.17 18.90 3.57 o -7 4 2 17.32 20.74 3.32 o -6 4 2 475.74 539.21 22.50 o -5 4 2 284.15 278.88 12.22 o -4 4 2 122.28 143.29 6.83 o -3 4 2 395.39 385.73 15.08 o -2 4 2 935.66 976.81 38.98 o -1 4 2 364.41 332.47 12.00 o 0 4 2 1160.63 1057.48 38.91 o 1 4 2 234.87 275.35 9.76 o 2 4 2 319.65 309.64 13.62 o 3 4 2 701.11 769.53 27.53 o 4 4 2 16.40 15.97 2.49 o 5 4 2 71.05 68.67 4.74 o 6 4 2 74.50 76.49 5.82 o -7 5 2 0.63 0.00 1.74 o -6 5 2 6.32 8.34 2.94 o -5 5 2 77.10 86.35 4.91 o -4 5 2 44.93 36.94 3.34 o -3 5 2 101.61 111.85 4.17 o -2 5 2 91.85 90.26 4.45 o -1 5 2 1088.34 1058.87 40.62 o 0 5 2 187.76 201.82 8.48 o 1 5 2 55.17 43.53 2.65 o 2 5 2 429.83 420.73 16.57 o 3 5 2 265.24 273.89 11.96 o 4 5 2 157.87 156.61 8.00 o 5 5 2 125.63 114.76 5.94 o 6 5 2 0.63 0.00 2.34 o -7 6 2 0.01 0.75 1.92 o -6 6 2 13.46 15.09 3.11 o -5 6 2 22.04 23.03 2.88 o -4 6 2 1.14 3.52 2.17 o -3 6 2 799.81 845.25 29.88 o -2 6 2 14.00 13.69 2.25 o -1 6 2 388.71 403.08 16.97 o 0 6 2 11.74 5.97 2.72 o 1 6 2 38.89 40.25 2.85 o 2 6 2 683.47 745.02 27.20 o 3 6 2 85.01 91.57 4.52 o 4 6 2 28.88 32.99 3.89 o 5 6 2 11.41 15.26 2.99 o 6 6 2 0.63 1.60 2.60 o -6 7 2 8.79 6.83 3.34 o -5 7 2 5.79 4.23 2.95 o -4 7 2 23.32 24.39 3.08 o -3 7 2 12.17 21.62 2.82 o -2 7 2 835.89 867.87 29.73 o -1 7 2 12.71 15.33 2.51 o 0 7 2 90.94 100.91 4.12 o 1 7 2 231.74 239.24 9.52 o 2 7 2 0.09 4.43 2.09 o 3 7 2 20.83 15.74 2.88 o 4 7 2 73.01 67.41 4.49 o 5 7 2 3.51 0.49 2.48 o -6 8 2 66.91 76.64 5.82 o -5 8 2 6.41 8.66 3.06 o -4 8 2 36.99 42.59 3.75 o -3 8 2 119.78 124.68 5.40 o -2 8 2 180.80 178.55 8.99 o -1 8 2 32.33 29.07 3.35 o 0 8 2 81.01 83.35 4.49 o 1 8 2 38.21 40.91 3.63 o 2 8 2 225.86 240.02 9.62 o 3 8 2 308.15 275.49 12.94 o 4 8 2 145.09 154.38 8.09 o 5 8 2 14.65 11.60 4.05 o -6 9 2 0.65 2.29 2.72 o -5 9 2 112.24 132.59 6.17 o -4 9 2 100.77 107.29 5.23 o -3 9 2 27.04 25.48 3.40 o -2 9 2 92.81 90.78 4.51 o -1 9 2 670.67 668.44 26.68 o 0 9 2 19.51 21.77 2.94 o 1 9 2 10.03 10.43 2.65 o 2 9 2 128.07 136.85 6.86 o 3 9 2 31.37 28.94 3.48 o 4 9 2 23.47 16.13 3.83 o 5 9 2 14.62 9.39 3.32 o -5 10 2 0.01 0.00 2.62 o -4 10 2 32.82 34.01 3.77 o -3 10 2 82.42 91.45 5.34 o -2 10 2 34.70 34.81 3.49 o -1 10 2 330.17 338.93 13.13 o 0 10 2 72.57 73.30 4.66 o 1 10 2 19.96 19.60 3.05 o 2 10 2 72.64 66.75 4.60 o 3 10 2 67.36 61.98 4.79 o 4 10 2 7.66 5.32 3.35 o -5 11 2 8.44 12.28 3.91 o -4 11 2 1.75 2.12 2.74 o -3 11 2 1.41 1.32 2.60 o -2 11 2 105.53 109.10 6.62 o -1 11 2 2.26 1.32 2.86 o 0 11 2 56.96 58.67 4.29 o 1 11 2 0.61 2.25 2.35 o 2 11 2 1.70 0.83 2.31 o 3 11 2 10.60 6.97 2.77 o 4 11 2 9.93 9.66 3.20 o -4 12 2 0.41 1.95 2.42 o -3 12 2 0.10 0.00 1.60 o -2 12 2 2.60 5.19 2.55 o -1 12 2 1.46 3.08 2.28 o 0 12 2 30.43 33.88 3.71 o 1 12 2 12.34 9.63 3.05 o 2 12 2 37.25 39.45 3.95 o 3 12 2 32.77 28.45 4.34 o -3 13 2 2.89 0.00 2.75 o -2 13 2 52.66 64.87 5.37 o -1 13 2 198.82 202.80 9.54 o 0 13 2 16.32 13.99 3.40 o 1 13 2 3.31 2.94 2.86 o 2 13 2 11.99 16.62 3.28 o 3 13 2 0.02 0.00 2.59 o -2 14 2 1.49 0.00 2.18 o -1 14 2 61.00 72.55 5.65 o 0 14 2 8.18 6.09 4.29 o 1 14 2 6.26 4.91 3.46 o -7 1 3 59.13 57.08 3.56 o -6 1 3 16.60 19.16 2.28 o -5 1 3 3.95 2.85 1.68 o -4 1 3 163.25 167.55 11.52 o 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