#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206397.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_2206397_Fobs loop_ _publ_author_name 'Wan, Jun' 'Li, Chun-Li' 'Li, Xue-Mei' 'Zhang, Shu-Sheng' _publ_section_title ; Acetonyl morpholine-4-carbodithioate ; _journal_coeditor_code CV6541 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2426 _journal_page_last o2427 _journal_volume 61 _journal_year 2005 _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 123.848 _cell_angle_gamma 90.000 _cell_length_a 15.0430 _cell_length_b 4.9119 _cell_length_c 17.1097 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8093 _cod_data_source_file cv6541Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p243m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.59 _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 6.98 4.26 0.27 o 2 0 0 2775.47 2827.16 32.19 o 3 0 0 496.68 631.21 4.75 o 4 0 0 5697.16 5840.29 39.19 o 5 0 0 2538.39 2739.48 18.42 o 6 0 0 814.88 827.88 6.70 o 7 0 0 659.55 797.48 7.90 o 8 0 0 23.20 19.15 0.86 o 9 0 0 0.08 0.64 0.49 o 10 0 0 397.47 390.83 4.58 o 11 0 0 495.56 500.05 5.57 o 12 0 0 176.63 176.47 3.11 o 13 0 0 69.58 69.42 3.71 o 1 1 0 1776.75 1795.86 12.51 o 2 1 0 18113.37 15644.74 136.94 o 3 1 0 2650.27 2808.52 14.29 o 4 1 0 1566.88 1654.12 8.13 o 5 1 0 1463.59 1598.07 8.05 o 6 1 0 68.31 51.91 0.94 o 7 1 0 446.19 448.95 3.11 o 8 1 0 72.76 55.71 0.97 o 9 1 0 155.91 157.81 1.79 o 10 1 0 33.58 28.57 0.94 o 11 1 0 5.53 5.58 0.78 o 12 1 0 0.03 -0.31 0.42 o 13 1 0 48.49 47.14 1.79 o 14 1 0 30.77 25.07 1.80 o 15 1 0 41.79 46.67 3.55 o 0 2 0 495.15 515.52 7.72 o 1 2 0 216.08 244.14 2.63 o 2 2 0 471.01 475.12 3.58 o 3 2 0 271.52 301.16 2.38 o 4 2 0 289.46 297.37 2.44 o 5 2 0 585.36 657.68 4.41 o 6 2 0 133.33 122.62 1.42 o 7 2 0 15.67 16.29 0.91 o 8 2 0 2.18 2.53 0.57 o 9 2 0 24.30 18.12 1.01 o 10 2 0 147.91 141.27 3.15 o 11 2 0 11.56 13.05 1.10 o 12 2 0 15.28 16.46 1.33 o 13 2 0 7.89 8.47 1.42 o 14 2 0 0.54 1.47 0.64 o 1 3 0 21.30 23.65 0.74 o 2 3 0 1031.07 987.50 8.13 o 3 3 0 304.18 323.53 3.08 o 4 3 0 223.73 228.19 3.13 o 5 3 0 194.59 192.06 2.89 o 6 3 0 150.87 135.88 2.83 o 7 3 0 1.80 1.29 0.34 o 8 3 0 155.38 148.94 2.55 o 9 3 0 17.80 21.07 1.13 o 10 3 0 13.90 14.28 1.18 o 11 3 0 7.20 5.25 0.88 o 12 3 0 60.89 56.14 2.16 o 13 3 0 19.17 26.61 2.09 o 0 4 0 46.23 37.07 2.01 o 1 4 0 18.76 15.20 0.91 o 2 4 0 10.00 9.79 0.84 o 3 4 0 174.94 162.07 2.85 o 4 4 0 34.66 33.09 1.96 o 5 4 0 2.67 1.70 0.52 o 6 4 0 0.32 0.81 0.51 o 7 4 0 11.57 11.30 1.06 o 8 4 0 0.48 -0.08 0.54 o 9 4 0 29.00 32.51 1.60 o 10 4 0 12.66 13.04 1.56 o 11 4 0 4.83 4.37 1.14 o 1 5 0 119.19 116.25 3.26 o 2 5 0 55.70 47.60 3.04 o 3 5 0 0.55 0.80 0.55 o 4 5 0 101.74 101.49 3.16 o 5 5 0 0.27 0.68 0.66 o 6 5 0 4.03 3.27 0.76 o 7 5 0 10.98 12.12 1.22 o 8 5 0 7.63 10.75 1.67 o 0 6 0 77.34 87.84 4.58 o 1 6 0 1.97 2.82 0.93 o 2 6 0 17.26 17.98 2.51 o -15 1 1 6.28 10.42 1.37 o -14 1 1 21.24 23.42 1.44 o -13 1 1 0.94 0.64 0.50 o -12 1 1 217.55 226.61 3.19 o -11 1 1 78.30 65.39 1.61 o -10 1 1 174.53 175.40 2.23 o -9 1 1 62.52 59.88 1.44 o -8 1 1 816.87 782.52 5.34 o -7 1 1 1053.82 1125.44 6.88 o -6 1 1 1844.00 1919.88 10.57 o -5 1 1 1.89 1.06 0.21 o -4 1 1 1248.95 1306.69 6.68 o -3 1 1 6126.42 6201.29 55.69 o -2 1 1 10540.18 9376.34 157.09 o -1 1 1 335.25 362.21 2.90 o 0 1 1 3815.48 4016.14 23.61 o 1 1 1 1535.95 1583.73 9.36 o 2 1 1 1628.01 1879.37 9.89 o 3 1 1 1221.12 1304.39 12.49 o 4 1 1 276.69 351.29 2.11 o 5 1 1 2037.04 2146.48 10.37 o 6 1 1 65.87 57.91 0.88 o 7 1 1 101.80 94.58 1.22 o 8 1 1 8.99 7.28 0.44 o 9 1 1 579.66 589.90 4.64 o 10 1 1 98.62 91.03 1.88 o 11 1 1 306.89 283.95 4.23 o 12 1 1 31.19 23.16 1.33 o 13 1 1 54.79 54.58 2.40 o 14 1 1 0.64 1.60 1.16 o -15 2 1 0.73 1.37 1.04 o -14 2 1 92.09 94.64 2.77 o -13 2 1 109.90 103.10 2.77 o -12 2 1 16.05 17.62 1.27 o -11 2 1 0.35 0.57 0.48 o -10 2 1 283.41 262.12 3.35 o -9 2 1 78.94 70.08 1.59 o -8 2 1 130.02 126.85 2.68 o -7 2 1 23.53 27.77 0.82 o -6 2 1 14.53 10.37 0.50 o -5 2 1 480.09 490.41 3.22 o -4 2 1 3563.65 3741.53 21.51 o -3 2 1 747.43 826.35 5.54 o -2 2 1 462.78 439.80 4.01 o -1 2 1 1135.73 1178.64 8.60 o 0 2 1 1092.96 1040.65 7.63 o 1 2 1 538.11 578.26 4.10 o 2 2 1 46.71 45.85 0.87 o 3 2 1 2410.81 2485.74 13.26 o 4 2 1 34.57 34.44 0.75 o 5 2 1 1.73 5.76 0.36 o 6 2 1 65.79 57.02 0.98 o 7 2 1 849.75 901.06 5.51 o 8 2 1 1.65 0.47 0.39 o 9 2 1 21.84 18.06 1.15 o 10 2 1 4.70 3.11 0.67 o 11 2 1 88.39 83.46 2.38 o 12 2 1 36.83 36.41 2.64 o 13 2 1 107.71 107.59 2.92 o 14 2 1 9.02 7.03 1.29 o -13 3 1 0.71 1.68 0.85 o -12 3 1 0.18 0.52 0.72 o -11 3 1 29.82 29.05 1.87 o -10 3 1 86.02 80.55 5.31 o -9 3 1 8.60 5.10 0.92 o -8 3 1 5.17 5.42 0.73 o -7 3 1 1.22 2.29 0.44 o -6 3 1 120.84 107.16 1.88 o -5 3 1 7.82 6.16 1.13 o -4 3 1 33.62 32.10 1.14 o -3 3 1 45.84 56.18 1.10 o -2 3 1 6.14 5.45 0.53 o -1 3 1 0.08 0.04 0.26 o 0 3 1 148.98 134.75 1.79 o 1 3 1 19.06 16.84 0.66 o 2 3 1 4.05 5.13 0.36 o 3 3 1 0.52 1.33 0.32 o 4 3 1 9.46 6.01 0.54 o 5 3 1 31.22 29.56 1.10 o 6 3 1 24.23 29.28 1.10 o 7 3 1 5.32 3.10 0.53 o 8 3 1 0.02 -0.19 0.32 o 9 3 1 72.94 72.58 1.87 o 10 3 1 0.41 0.18 0.48 o 11 3 1 7.92 7.48 0.99 o 12 3 1 0.44 -0.30 0.63 o -12 4 1 15.90 14.22 1.72 o -11 4 1 2.66 2.08 0.91 o -10 4 1 24.01 25.23 1.92 o -9 4 1 0.01 0.08 0.54 o -8 4 1 113.84 116.12 2.78 o -7 4 1 8.68 10.97 1.14 o -6 4 1 4.21 6.02 0.64 o -5 4 1 13.81 13.49 1.00 o -4 4 1 937.90 926.26 8.51 o -3 4 1 163.41 164.15 2.85 o -2 4 1 128.95 128.29 2.42 o -1 4 1 59.76 67.06 1.62 o 0 4 1 69.87 56.91 1.56 o 1 4 1 59.47 57.48 1.69 o 2 4 1 117.51 105.05 2.22 o 3 4 1 240.03 226.95 3.45 o 4 4 1 0.01 0.31 0.41 o 5 4 1 9.92 7.65 1.26 o 6 4 1 107.92 96.33 4.21 o 7 4 1 311.35 327.83 4.88 o 8 4 1 6.29 6.27 0.89 o 9 4 1 10.80 12.85 1.20 o 10 4 1 0.66 1.48 2.18 o 11 4 1 79.17 87.29 3.44 o -9 5 1 26.56 30.39 1.82 o -8 5 1 28.22 31.46 1.89 o -7 5 1 1.82 1.69 0.92 o -6 5 1 42.73 44.11 2.05 o -5 5 1 4.44 5.24 0.99 o -4 5 1 1.82 1.48 0.59 o -3 5 1 0.05 -0.29 0.59 o -2 5 1 156.54 158.26 3.90 o -1 5 1 29.79 29.06 2.76 o 0 5 1 43.72 49.67 2.18 o 1 5 1 156.57 158.82 5.59 o 2 5 1 41.10 46.22 1.70 o 3 5 1 0.67 0.13 0.61 o 4 5 1 20.60 21.37 1.67 o 5 5 1 101.22 113.97 3.52 o 6 5 1 3.37 4.86 0.82 o 7 5 1 2.06 2.18 0.71 o 8 5 1 30.91 35.46 1.83 o -2 6 1 1.15 1.61 1.47 o -1 6 1 35.66 38.31 2.19 o 0 6 1 10.74 18.20 2.87 o 1 6 1 4.77 5.41 1.64 o -14 0 2 45.69 49.84 2.14 o -13 0 2 372.55 365.49 4.81 o -12 0 2 185.63 173.42 3.03 o -11 0 2 133.44 126.91 2.44 o -10 0 2 117.96 118.19 2.24 o -9 0 2 806.79 865.52 7.49 o -8 0 2 1373.42 1352.53 10.37 o -7 0 2 4456.91 4595.93 30.47 o -6 0 2 889.85 961.29 7.41 o -5 0 2 1506.69 1586.71 11.12 o -4 0 2 1188.72 1234.58 8.68 o -3 0 2 15.26 18.37 0.61 o -2 0 2 68.65 53.87 1.50 o -1 0 2 5856.06 5795.52 71.65 o 0 0 2 4150.35 4035.62 36.11 o 1 0 2 10276.58 9497.18 80.80 o 2 0 2 2445.04 2602.92 14.59 o 3 0 2 11973.44 11282.19 77.30 o 4 0 2 299.31 283.09 2.83 o 5 0 2 632.87 630.13 8.07 o 6 0 2 186.77 205.93 2.62 o 7 0 2 989.20 1007.02 8.22 o 8 0 2 8.12 5.36 0.60 o 9 0 2 1165.00 1232.87 14.10 o 10 0 2 53.72 60.80 4.72 o 11 0 2 21.45 24.98 2.22 o 12 0 2 0.19 1.31 1.02 o 13 0 2 186.11 186.03 6.51 o -16 1 2 19.20 17.68 3.02 o -15 1 2 47.20 48.39 1.93 o -14 1 2 16.94 14.10 1.18 o -13 1 2 32.37 35.73 1.32 o -12 1 2 68.08 75.84 1.78 o -11 1 2 142.05 130.71 2.97 o -10 1 2 47.86 39.01 1.02 o -9 1 2 43.79 45.18 1.04 o -8 1 2 6.26 11.38 0.55 o -7 1 2 223.50 236.21 2.21 o -6 1 2 13.66 18.92 0.58 o -5 1 2 1308.41 1306.88 8.62 o -4 1 2 255.49 223.67 1.91 o -3 1 2 1573.66 1691.17 9.84 o -2 1 2 859.71 809.19 5.03 o -1 1 2 4959.29 4539.32 41.16 o 0 1 2 115.48 103.29 1.08 o 1 1 2 257.07 292.55 2.24 o 2 1 2 11.72 10.57 0.37 o 3 1 2 405.18 420.01 2.93 o 4 1 2 1363.57 1545.98 7.13 o 5 1 2 933.14 995.42 5.01 o 6 1 2 17.57 30.14 0.65 o 7 1 2 257.19 245.71 2.75 o 8 1 2 283.08 273.52 2.76 o 9 1 2 176.44 168.93 2.53 o 10 1 2 6.42 6.38 0.68 o 11 1 2 106.15 103.69 2.15 o 12 1 2 0.95 1.62 0.70 o 13 1 2 0.78 1.31 0.80 o 14 1 2 1.40 2.42 1.27 o -15 2 2 1.60 1.95 0.78 o -14 2 2 8.17 8.64 1.29 o -13 2 2 42.60 42.45 1.97 o -12 2 2 36.53 40.28 2.34 o -11 2 2 7.44 7.13 0.70 o -10 2 2 9.37 11.04 0.78 o -9 2 2 65.84 62.12 1.48 o -8 2 2 329.60 329.02 4.00 o -7 2 2 526.32 522.69 5.22 o -6 2 2 53.72 46.70 0.80 o -5 2 2 1041.63 1098.21 7.41 o -4 2 2 108.07 116.34 2.22 o -3 2 2 2228.72 2278.70 15.63 o -2 2 2 481.38 540.38 4.64 o -1 2 2 1082.76 1076.98 9.46 o 0 2 2 65.06 51.08 0.85 o 1 2 2 30.20 27.03 0.54 o 2 2 2 1255.29 1377.44 7.85 o 3 2 2 1409.67 1454.67 8.33 o 4 2 2 612.98 612.96 4.24 o 5 2 2 68.59 73.06 1.28 o 6 2 2 534.44 594.01 4.00 o 7 2 2 40.19 32.47 1.04 o 8 2 2 77.04 72.54 1.97 o 9 2 2 290.89 275.67 4.18 o 10 2 2 0.45 0.02 0.48 o 11 2 2 45.18 37.38 1.70 o 12 2 2 30.90 32.16 1.63 o 13 2 2 0.81 0.26 0.68 o -14 3 2 5.36 6.91 1.26 o -13 3 2 11.19 9.49 1.34 o -12 3 2 100.70 99.63 3.74 o -11 3 2 201.27 212.40 4.80 o -10 3 2 41.69 39.06 2.00 o -9 3 2 79.43 73.40 1.97 o -8 3 2 0.50 0.26 0.33 o -7 3 2 202.94 185.83 2.59 o -6 3 2 410.09 396.64 3.95 o -5 3 2 1197.70 1205.81 11.89 o -4 3 2 641.16 632.44 6.00 o -3 3 2 151.78 138.55 2.27 o -2 3 2 87.07 92.30 2.18 o -1 3 2 1182.19 1268.19 9.72 o 0 3 2 437.69 470.27 4.48 o 1 3 2 1879.37 1958.30 10.82 o 2 3 2 12.82 15.82 0.70 o 3 3 2 293.79 275.56 2.62 o 4 3 2 63.18 75.35 1.29 o 5 3 2 648.25 637.00 6.66 o 6 3 2 21.60 17.66 0.94 o 7 3 2 293.12 286.62 3.67 o 8 3 2 0.58 1.09 0.44 o 9 3 2 36.99 35.77 1.37 o 10 3 2 94.09 91.92 3.24 o 11 3 2 98.91 95.35 2.79 o 12 3 2 40.96 49.32 2.14 o -12 4 2 0.05 -0.69 0.69 o -11 4 2 6.71 5.20 1.56 o -10 4 2 99.24 93.70 3.29 o -9 4 2 18.87 18.88 1.34 o -8 4 2 2.76 2.75 0.64 o -7 4 2 9.00 10.55 0.90 o -6 4 2 20.89 23.69 1.09 o -5 4 2 22.09 20.04 1.36 o -4 4 2 47.03 44.83 1.85 o -3 4 2 71.55 70.83 1.84 o -2 4 2 8.41 12.15 0.85 o -1 4 2 180.84 184.47 2.44 o 0 4 2 0.43 1.14 0.43 o 1 4 2 8.99 6.75 0.73 o 2 4 2 0.68 0.13 0.40 o 3 4 2 207.56 217.58 5.23 o 4 4 2 6.04 7.34 1.04 o 5 4 2 3.33 3.64 0.87 o 6 4 2 48.99 50.91 3.21 o 7 4 2 34.85 28.99 1.48 o 8 4 2 0.79 1.64 0.78 o 9 4 2 12.06 11.86 1.55 o 10 4 2 3.23 5.92 1.23 o -9 5 2 1.51 3.16 0.94 o -8 5 2 31.82 37.23 1.77 o -7 5 2 1.39 1.34 0.65 o -6 5 2 5.53 4.58 0.66 o -5 5 2 68.16 74.36 2.62 o -4 5 2 15.78 14.21 1.39 o -3 5 2 48.94 39.34 2.00 o -2 5 2 2.50 0.67 1.56 o -1 5 2 39.46 34.86 2.36 o 0 5 2 39.03 41.53 2.19 o 1 5 2 1.11 0.53 0.50 o 2 5 2 0.17 -0.54 0.54 o 3 5 2 1.25 0.61 0.68 o 4 5 2 12.90 17.19 1.61 o 5 5 2 12.60 11.03 1.43 o 6 5 2 0.06 -0.13 0.82 o 7 5 2 11.01 10.10 1.16 o -2 6 2 4.42 3.37 1.87 o -1 6 2 32.93 30.02 2.98 o 0 6 2 11.77 15.79 2.30 o -16 1 3 3.04 3.06 0.92 o -15 1 3 150.53 154.28 4.07 o -14 1 3 0.35 0.77 0.57 o -13 1 3 148.57 146.28 2.58 o -12 1 3 14.23 15.11 0.93 o -11 1 3 30.65 28.20 1.07 o -10 1 3 0.22 0.21 0.26 o -9 1 3 2004.14 2010.89 11.53 o -8 1 3 30.38 23.92 0.76 o -7 1 3 845.94 849.97 6.78 o -6 1 3 0.14 -0.19 0.24 o -5 1 3 2412.60 2389.56 16.25 o -4 1 3 3760.80 3841.66 30.57 o -3 1 3 506.17 477.81 3.95 o -2 1 3 2420.14 2574.88 12.98 o -1 1 3 5245.42 5267.36 46.27 o 0 1 3 25.03 14.40 0.37 o 1 1 3 2112.65 2293.26 23.52 o 2 1 3 1263.09 1390.26 7.92 o 3 1 3 1227.63 1350.35 6.82 o 4 1 3 517.28 591.31 3.48 o 5 1 3 278.25 303.51 2.18 o 6 1 3 859.24 868.75 7.06 o 7 1 3 287.80 286.72 3.22 o 8 1 3 551.83 570.45 7.62 o 9 1 3 89.34 88.10 1.86 o 10 1 3 16.03 17.00 1.00 o 11 1 3 1.11 1.75 0.60 o 12 1 3 139.43 159.19 4.90 o 13 1 3 2.61 2.80 1.45 o -15 2 3 45.40 42.08 2.30 o -14 2 3 37.08 40.02 2.15 o -13 2 3 117.02 107.24 3.34 o -12 2 3 18.75 18.97 1.18 o -11 2 3 444.23 421.34 5.18 o -10 2 3 264.52 245.76 3.62 o -9 2 3 15.10 16.73 1.18 o -8 2 3 116.43 119.21 2.24 o -7 2 3 1217.76 1183.90 11.24 o -6 2 3 219.94 233.43 2.57 o -5 2 3 986.46 956.28 8.50 o -4 2 3 486.65 476.52 4.32 o -3 2 3 118.15 112.91 2.10 o -2 2 3 439.96 461.42 3.47 o -1 2 3 1075.48 1074.41 6.83 o 0 2 3 2066.64 2116.43 11.24 o 1 2 3 91.75 77.47 1.16 o 2 2 3 67.04 71.47 1.14 o 3 2 3 568.41 620.21 4.25 o 4 2 3 13.34 8.85 0.46 o 5 2 3 577.96 598.94 5.93 o 6 2 3 557.40 564.72 4.79 o 7 2 3 0.01 0.17 0.30 o 8 2 3 40.49 36.68 1.68 o 9 2 3 78.19 78.85 2.61 o 10 2 3 324.69 319.01 4.82 o 11 2 3 0.77 0.28 0.56 o 12 2 3 49.42 51.89 2.51 o -14 3 3 0.02 0.44 0.71 o -13 3 3 0.60 0.28 0.61 o -12 3 3 62.43 58.86 2.57 o -11 3 3 6.33 6.31 0.83 o -10 3 3 9.51 10.44 0.93 o -9 3 3 1.94 2.91 1.14 o -8 3 3 190.13 184.76 2.68 o -7 3 3 95.51 97.91 1.85 o -6 3 3 0.49 0.62 0.38 o -5 3 3 10.77 7.95 0.61 o -4 3 3 0.51 1.07 0.47 o -3 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