#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181105 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218572.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_2218572_Fobs loop_ _publ_author_name 'Shan, Shang' 'Wang, Shan-Heng' 'Xu, Ying-Li' 'Xie, Pei-Jin' 'Tian, Yu-Liang' _publ_section_title ; Methyl 3-[(E)-furfurylidene]dithiocarbazate ; _journal_coeditor_code XU2417 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o970 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.970 _cell_angle_beta 91.856 _cell_angle_gamma 98.293 _cell_length_a 4.0866 _cell_length_b 8.8698 _cell_length_c 12.8453 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.8351 _cod_data_source_file xu2417Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.02 _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 36.15 35.48 0.91 o 2 0 0 1055.49 1106.42 18.32 o 3 0 0 51.81 52.67 1.47 o 4 0 0 0.13 0.00 0.76 o -4 1 0 36.73 41.14 2.99 o -3 1 0 1.00 1.41 0.41 o -2 1 0 124.80 120.84 2.53 o -1 1 0 50.64 44.56 1.27 o 0 1 0 1025.00 1085.83 17.61 o 1 1 0 701.44 689.42 13.35 o 2 1 0 986.09 945.37 24.00 o 3 1 0 13.36 13.01 0.97 o 4 1 0 4.68 3.99 1.04 o -4 2 0 12.97 11.98 1.64 o -3 2 0 60.88 61.11 2.02 o -2 2 0 62.25 59.82 1.70 o -1 2 0 35.98 29.29 1.52 o 0 2 0 1636.72 1715.29 32.26 o 1 2 0 54.60 58.54 1.78 o 2 2 0 567.01 524.64 9.07 o 3 2 0 50.56 46.68 1.73 o 4 2 0 0.82 0.85 0.89 o -4 3 0 34.10 37.90 4.06 o -3 3 0 6.94 5.44 0.64 o -2 3 0 4.77 4.84 0.57 o -1 3 0 642.38 629.92 28.47 o 0 3 0 3.17 3.33 0.31 o 1 3 0 453.87 454.72 7.94 o 2 3 0 100.68 101.62 2.67 o 3 3 0 11.92 10.45 1.62 o 4 3 0 2.98 2.18 0.82 o -4 4 0 6.86 7.10 1.43 o -3 4 0 167.50 152.46 5.23 o -2 4 0 54.07 56.97 1.52 o -1 4 0 4.70 8.35 0.89 o 0 4 0 292.48 295.55 5.32 o 1 4 0 4.58 4.13 0.44 o 2 4 0 199.01 185.71 3.68 o 3 4 0 5.51 5.59 1.25 o 4 4 0 1.66 1.19 0.93 o -4 5 0 141.04 172.15 9.70 o -3 5 0 27.58 26.78 1.95 o -2 5 0 413.48 405.06 11.18 o -1 5 0 65.78 68.76 1.40 o 0 5 0 17.79 19.29 0.83 o 1 5 0 739.40 721.37 10.25 o 2 5 0 19.58 19.04 1.04 o 3 5 0 24.69 27.12 1.83 o -4 6 0 0.72 2.02 1.07 o -3 6 0 100.56 98.78 5.15 o -2 6 0 335.76 164.81 6.65 o -1 6 0 137.91 147.22 3.07 o 0 6 0 56.29 63.64 1.50 o 1 6 0 70.31 74.14 1.76 o 2 6 0 90.78 83.74 2.21 o 3 6 0 25.59 24.71 2.19 o -4 7 0 12.75 13.52 1.98 o -3 7 0 3.67 1.45 1.04 o -2 7 0 212.53 202.63 8.13 o -1 7 0 103.48 105.25 2.58 o 0 7 0 5.04 4.94 0.58 o 1 7 0 3.54 3.56 0.58 o 2 7 0 0.18 0.27 0.58 o 3 7 0 7.15 7.90 1.17 o -3 8 0 14.42 15.47 2.43 o -2 8 0 35.44 35.70 2.48 o -1 8 0 6.84 8.71 0.88 o 0 8 0 70.76 67.43 2.10 o 1 8 0 12.61 14.78 0.97 o 2 8 0 11.07 12.19 1.24 o -3 9 0 0.00 0.00 2.28 o -2 9 0 85.63 78.60 7.17 o -1 9 0 0.33 0.89 0.64 o 0 9 0 22.01 22.05 1.86 o 1 9 0 4.53 3.79 1.09 o -2 10 0 12.90 12.82 3.48 o -1 10 0 25.40 29.85 1.69 o 0 10 0 49.19 48.27 3.41 o 0 -10 1 18.88 16.08 1.37 o 1 -10 1 1.33 0.62 0.73 o 2 -10 1 32.16 40.30 5.20 o -1 -9 1 0.86 0.82 0.72 o 0 -9 1 0.09 0.43 0.80 o 1 -9 1 71.71 70.39 2.30 o 2 -9 1 2.14 1.92 1.26 o 3 -9 1 35.06 37.96 5.26 o -2 -8 1 31.54 33.57 1.99 o -1 -8 1 1.87 1.97 0.59 o 0 -8 1 74.25 73.03 2.20 o 1 -8 1 13.14 14.54 1.09 o 2 -8 1 0.35 0.72 0.58 o 3 -8 1 38.28 34.12 2.62 o -3 -7 1 1.58 1.58 0.81 o -2 -7 1 33.93 32.40 1.34 o -1 -7 1 124.82 122.44 2.56 o 0 -7 1 20.87 20.24 1.84 o 1 -7 1 41.69 36.27 1.41 o 2 -7 1 5.92 5.88 0.77 o 3 -7 1 52.03 49.19 3.60 o 4 -7 1 4.41 4.44 1.43 o -3 -6 1 3.83 2.52 0.84 o -2 -6 1 7.58 7.27 0.72 o -1 -6 1 34.96 30.96 1.10 o 0 -6 1 132.07 124.40 2.34 o 1 -6 1 71.41 75.05 1.96 o 2 -6 1 57.38 60.68 2.01 o 3 -6 1 44.58 40.24 2.49 o 4 -6 1 12.10 10.87 1.67 o -3 -5 1 0.08 0.00 0.60 o -2 -5 1 154.96 147.80 2.87 o -1 -5 1 220.27 203.16 3.41 o 0 -5 1 723.91 776.36 10.76 o 1 -5 1 3.98 2.51 0.44 o 2 -5 1 8.78 12.72 0.91 o 3 -5 1 231.02 224.80 9.16 o 4 -5 1 18.41 20.10 2.00 o -4 -4 1 0.21 0.00 0.70 o -3 -4 1 4.65 4.13 0.67 o -2 -4 1 37.59 41.25 1.39 o -1 -4 1 192.14 193.71 3.17 o 0 -4 1 1868.63 1914.96 31.09 o 1 -4 1 14.25 13.69 0.86 o 2 -4 1 271.27 296.46 5.51 o 3 -4 1 49.23 54.61 1.96 o 4 -4 1 31.02 30.26 2.94 o -4 -3 1 5.34 5.55 1.50 o -3 -3 1 0.19 0.11 0.40 o -2 -3 1 15.47 15.81 1.03 o -1 -3 1 453.61 456.71 7.98 o 0 -3 1 300.41 324.85 5.63 o 1 -3 1 565.66 560.55 11.94 o 2 -3 1 0.47 0.97 0.33 o 3 -3 1 0.64 0.41 0.40 o 4 -3 1 10.48 7.19 1.61 o -4 -2 1 2.50 0.90 0.70 o -3 -2 1 2.00 1.75 0.49 o -2 -2 1 30.69 31.62 1.30 o -1 -2 1 855.97 888.20 14.71 o 0 -2 1 530.30 560.64 9.25 o 1 -2 1 129.31 134.41 3.22 o 2 -2 1 494.00 490.89 8.49 o 3 -2 1 3.73 3.46 0.47 o -4 -1 1 10.16 12.46 2.10 o -3 -1 1 2.09 2.24 0.48 o -2 -1 1 62.06 61.11 1.64 o -1 -1 1 905.67 899.33 14.78 o 0 -1 1 126.10 127.76 2.23 o 1 -1 1 2386.13 2431.48 45.60 o 2 -1 1 10.83 9.01 0.73 o 3 -1 1 1.74 1.72 0.39 o 4 -1 1 3.14 3.14 0.93 o -4 0 1 43.21 48.13 5.55 o -3 0 1 122.96 113.53 4.53 o -2 0 1 6.77 6.40 0.68 o -1 0 1 3837.92 3964.73 63.68 o 0 0 1 62.44 73.86 1.31 o 1 0 1 2922.83 3062.61 62.32 o 2 0 1 64.08 62.60 1.42 o 3 0 1 14.47 12.82 0.79 o 4 0 1 0.06 0.06 0.63 o -4 1 1 53.39 61.25 5.11 o -3 1 1 5.23 6.98 0.78 o -2 1 1 561.53 590.61 9.21 o -1 1 1 1424.40 1542.05 47.02 o 0 1 1 366.77 354.44 9.76 o 1 1 1 15380.47 14304.43 621.43 o 2 1 1 114.60 113.28 2.21 o 3 1 1 422.17 431.07 7.02 o 4 1 1 3.27 2.65 0.76 o -4 2 1 25.26 25.84 3.62 o -3 2 1 226.26 214.22 4.81 o -2 2 1 25.53 24.04 0.81 o -1 2 1 1000.22 998.03 19.26 o 0 2 1 396.46 400.90 6.71 o 1 2 1 117.06 126.14 2.53 o 2 2 1 274.99 273.68 4.57 o 3 2 1 85.44 83.44 2.42 o 4 2 1 19.55 15.91 1.35 o -4 3 1 79.29 73.17 4.48 o -3 3 1 8.44 7.71 1.22 o -2 3 1 424.46 426.27 11.18 o -1 3 1 216.22 221.20 4.59 o 0 3 1 0.82 0.41 0.18 o 1 3 1 219.78 213.22 3.56 o 2 3 1 83.32 78.80 2.18 o 3 3 1 152.99 144.34 4.49 o 4 3 1 6.01 7.42 1.07 o -4 4 1 18.07 18.90 2.18 o -3 4 1 107.79 110.27 4.46 o -2 4 1 3.29 3.58 0.43 o -1 4 1 19.19 15.63 0.65 o 0 4 1 164.22 168.83 3.29 o 1 4 1 10.76 8.37 0.66 o 2 4 1 113.92 108.89 2.41 o 3 4 1 0.95 0.78 0.58 o 4 4 1 9.62 10.22 1.55 o -4 5 1 27.94 31.06 4.67 o -3 5 1 153.93 148.01 5.33 o -2 5 1 570.93 558.62 10.86 o -1 5 1 41.93 28.01 2.80 o 0 5 1 16.31 15.28 0.66 o 1 5 1 14.53 14.84 0.74 o 2 5 1 7.48 6.63 0.67 o 3 5 1 36.81 38.04 1.84 o -4 6 1 1.58 1.86 1.22 o -3 6 1 243.10 239.77 10.76 o -2 6 1 6.87 7.63 0.85 o -1 6 1 984.12 980.00 13.54 o 0 6 1 4.67 6.16 0.66 o 1 6 1 0.00 0.04 0.32 o 2 6 1 107.42 100.43 3.43 o 3 6 1 0.16 0.03 0.74 o -4 7 1 0.71 2.07 1.23 o -3 7 1 0.59 0.00 0.84 o -2 7 1 117.95 111.87 5.64 o -1 7 1 94.04 104.26 2.54 o 0 7 1 298.62 297.83 4.82 o 1 7 1 67.76 70.44 2.16 o 2 7 1 6.81 6.40 1.05 o 3 7 1 9.16 9.92 2.86 o -3 8 1 8.09 8.93 2.02 o -2 8 1 1.25 0.10 0.92 o -1 8 1 219.19 228.44 4.65 o 0 8 1 25.81 27.85 1.54 o 1 8 1 12.74 13.92 0.95 o 2 8 1 5.01 4.39 0.95 o -3 9 1 1.05 0.00 2.55 o -2 9 1 8.55 9.80 1.75 o -1 9 1 4.12 2.82 0.86 o 0 9 1 20.43 21.73 2.62 o 1 9 1 22.54 21.89 1.91 o -2 10 1 5.64 7.34 3.05 o -1 10 1 58.74 57.29 3.39 o 0 10 1 0.87 0.13 0.74 o 0 -10 2 14.83 14.73 1.37 o 1 -10 2 3.06 1.70 0.85 o 2 -10 2 12.06 9.94 3.39 o -1 -9 2 47.40 48.82 2.02 o 0 -9 2 4.97 5.18 0.91 o 1 -9 2 108.32 106.92 2.95 o 2 -9 2 5.27 4.78 0.88 o 3 -9 2 14.05 25.49 4.40 o -2 -8 2 6.96 7.88 0.86 o -1 -8 2 39.73 37.32 1.63 o 0 -8 2 8.10 7.61 0.87 o 1 -8 2 3.46 4.31 0.74 o 2 -8 2 31.29 29.49 1.99 o 3 -8 2 2.70 2.66 1.95 o -3 -7 2 4.43 4.34 0.99 o -2 -7 2 24.16 23.54 1.20 o -1 -7 2 46.09 43.94 1.72 o 0 -7 2 80.55 75.49 2.11 o 1 -7 2 255.02 235.83 4.65 o 2 -7 2 9.32 9.93 1.27 o 3 -7 2 1.54 0.00 1.04 o 4 -7 2 4.29 2.74 1.52 o -3 -6 2 0.37 0.00 0.58 o -2 -6 2 0.00 0.05 0.41 o -1 -6 2 227.10 214.08 3.69 o 0 -6 2 270.21 253.09 4.05 o 1 -6 2 4.24 6.38 0.66 o 2 -6 2 0.89 1.36 0.53 o 3 -6 2 21.51 21.39 1.80 o 4 -6 2 19.15 16.89 3.96 o -3 -5 2 1.13 0.97 0.52 o -2 -5 2 1.60 1.23 0.43 o -1 -5 2 28.03 32.12 1.04 o 0 -5 2 283.03 280.69 4.28 o 1 -5 2 270.67 267.23 5.44 o 2 -5 2 21.03 23.82 1.16 o 3 -5 2 0.00 0.11 0.49 o 4 -5 2 0.21 0.00 0.85 o -4 -4 2 0.26 0.52 0.92 o -3 -4 2 19.43 19.56 1.20 o -2 -4 2 0.43 0.09 0.32 o -1 -4 2 291.15 286.93 4.41 o 0 -4 2 61.51 47.98 1.07 o 1 -4 2 2135.42 2377.02 36.25 o 2 -4 2 55.31 52.78 1.55 o 3 -4 2 2.64 2.68 0.61 o -4 -3 2 12.50 12.70 1.54 o -3 -3 2 1.35 0.82 0.45 o -2 -3 2 0.30 0.31 0.27 o -1 -3 2 12.89 12.12 0.66 o 0 -3 2 316.77 330.00 5.71 o 1 -3 2 973.42 1040.76 21.53 o 2 -3 2 198.59 206.01 3.26 o 3 -3 2 202.14 204.92 4.04 o 4 -3 2 3.98 2.28 1.51 o -4 -2 2 19.42 21.51 1.73 o -3 -2 2 105.68 105.57 3.31 o -2 -2 2 0.21 0.73 0.35 o -1 -2 2 5.34 4.95 0.51 o 0 -2 2 543.73 574.50 9.51 o 1 -2 2 435.49 465.88 9.93 o 2 -2 2 211.96 194.75 4.63 o 3 -2 2 21.28 19.43 2.08 o 4 -2 2 6.78 6.62 1.15 o -4 -1 2 21.98 21.31 1.92 o -3 -1 2 7.26 6.72 0.75 o -2 -1 2 226.49 213.89 3.84 o -1 -1 2 634.47 623.64 10.41 o 0 -1 2 1843.75 2022.82 40.93 o 1 -1 2 117.39 127.15 2.37 o 2 -1 2 221.94 190.69 9.25 o 3 -1 2 143.00 132.25 2.79 o 4 -1 2 0.71 0.00 0.73 o -4 0 2 34.07 39.06 3.85 o -3 0 2 18.63 17.25 0.96 o -2 0 2 64.35 56.02 1.39 o -1 0 2 33.42 38.11 0.94 o 0 0 2 79.14 91.35 1.69 o 1 0 2 492.62 494.77 10.84 o 2 0 2 539.78 520.10 7.85 o 3 0 2 6.78 5.62 0.77 o 4 0 2 8.16 7.14 0.96 o -4 1 2 9.03 10.75 1.23 o -3 1 2 339.57 367.06 7.76 o -2 1 2 546.49 530.53 8.36 o -1 1 2 197.20 190.96 4.37 o 0 1 2 1820.73 1911.17 39.74 o 1 1 2 319.08 317.62 5.51 o 2 1 2 1298.54 1268.63 18.37 o 3 1 2 32.23 37.01 2.47 o 4 1 2 7.77 6.93 1.11 o -4 2 2 3.36 3.28 1.26 o -3 2 2 101.86 99.02 2.83 o -2 2 2 147.87 156.18 4.54 o -1 2 2 1802.98 1869.30 30.22 o 0 2 2 1285.66 1052.03 150.14 o 1 2 2 14.20 16.40 0.67 o 2 2 2 1650.67 1588.42 22.93 o 3 2 2 116.63 111.72 2.94 o 4 2 2 91.96 95.66 4.04 o -4 3 2 0.01 0.00 0.82 o -3 3 2 179.48 173.30 5.56 o -2 3 2 429.41 414.33 6.68 o -1 3 2 460.12 459.08 7.83 o 0 3 2 1326.70 1319.87 21.49 o 1 3 2 64.35 69.95 2.46 o 2 3 2 16.41 15.68 1.04 o 3 3 2 36.08 40.16 1.75 o 4 3 2 0.80 0.15 1.03 o -4 4 2 1.76 0.94 1.71 o -3 4 2 110.48 109.39 7.65 o -2 4 2 5.64 5.54 0.49 o -1 4 2 788.32 784.66 12.11 o 0 4 2 87.91 88.14 2.01 o 1 4 2 14.94 15.10 0.79 o 2 4 2 8.49 5.80 0.81 o 3 4 2 24.96 22.26 1.42 o 4 4 2 15.34 12.53 1.37 o -4 5 2 27.59 24.91 2.40 o -3 5 2 47.80 45.35 2.66 o -2 5 2 52.81 54.56 1.75 o -1 5 2 126.01 127.74 4.41 o 0 5 2 137.86 136.26 2.41 o 1 5 2 13.26 14.62 1.14 o 2 5 2 0.02 0.19 0.45 o 3 5 2 9.86 9.73 1.10 o -4 6 2 1.28 1.09 2.46 o -3 6 2 9.00 9.76 1.49 o -2 6 2 479.22 439.69 12.26 o -1 6 2 482.11 434.31 23.88 o 0 6 2 18.70 17.20 0.82 o 1 6 2 67.28 68.01 2.09 o 2 6 2 0.00 0.00 0.59 o 3 6 2 1.97 0.80 0.71 o -4 7 2 1.94 6.82 2.96 o -3 7 2 24.66 22.91 2.15 o -2 7 2 148.51 139.59 6.61 o -1 7 2 98.77 98.23 2.46 o 0 7 2 646.43 656.37 9.56 o 1 7 2 12.45 14.31 0.95 o 2 7 2 11.64 13.32 1.35 o -3 8 2 2.99 3.10 1.83 o -2 8 2 0.57 0.36 1.03 o -1 8 2 29.58 29.90 2.50 o 0 8 2 0.35 0.41 0.55 o 1 8 2 171.47 170.79 5.10 o 2 8 2 14.88 16.57 1.68 o -2 9 2 0.74 0.00 1.02 o -1 9 2 2.44 3.32 1.25 o 0 9 2 66.65 66.54 2.24 o 1 9 2 0.05 0.00 0.81 o -2 10 2 0.09 0.00 2.71 o -1 10 2 0.27 0.04 1.15 o 0 10 2 0.04 0.33 0.76 o 0 -10 3 9.61 10.25 1.40 o 1 -10 3 20.78 19.88 1.50 o 2 -10 3 3.81 2.44 1.02 o -1 -9 3 5.16 4.10 0.90 o 0 -9 3 138.30 148.30 4.85 o 1 -9 3 10.66 10.26 1.08 o 2 -9 3 29.33 24.83 2.44 o 3 -9 3 0.00 2.11 2.52 o -2 -8 3 0.14 0.17 0.58 o -1 -8 3 35.94 37.23 1.66 o 0 -8 3 62.01 60.85 2.05 o 1 -8 3 58.17 64.64 2.09 o 2 -8 3 153.13 152.69 3.65 o 3 -8 3 0.09 0.00 0.92 o -3 -7 3 9.86 7.86 1.14 o -2 -7 3 2.51 2.15 0.61 o -1 -7 3 2.32 2.22 0.52 o 0 -7 3 143.55 140.24 3.20 o 1 -7 3 1.39 0.63 0.73 o 2 -7 3 35.31 38.67 1.85 o 3 -7 3 3.60 2.69 0.78 o 4 -7 3 2.14 1.25 1.51 o -3 -6 3 27.43 25.19 1.35 o -2 -6 3 10.84 10.62 0.83 o -1 -6 3 11.41 11.89 0.75 o 0 -6 3 0.18 0.32 0.29 o 1 -6 3 282.32 260.64 5.07 o 2 -6 3 245.26 234.13 4.66 o 3 -6 3 15.11 15.54 1.28 o 4 -6 3 5.51 5.14 1.58 o -3 -5 3 63.52 60.43 2.01 o -2 -5 3 16.83 17.12 0.91 o -1 -5 3 0.23 0.33 0.30 o 0 -5 3 352.86 337.25 5.04 o 1 -5 3 102.25 98.67 3.62 o 2 -5 3 125.74 129.49 2.91 o 3 -5 3 21.56 20.27 1.58 o -4 -4 3 10.88 12.30 1.56 o -3 -4 3 76.58 77.41 2.02 o -2 -4 3 113.21 102.02 2.16 o -1 -4 3 183.39 175.96 2.97 o 0 -4 3 332.29 390.54 5.62 o 1 -4 3 305.16 311.58 5.50 o 2 -4 3 44.36 41.52 1.52 o 3 -4 3 8.50 8.57 0.83 o 4 -4 3 7.55 6.40 1.18 o -4 -3 3 2.97 3.41 1.16 o -3 -3 3 24.35 27.68 1.30 o -2 -3 3 122.68 123.57 2.37 o -1 -3 3 33.64 32.76 0.91 o 0 -3 3 34.92 31.48 0.93 o 1 -3 3 31.45 46.43 1.62 o 2 -3 3 1286.00 1386.62 23.65 o 3 -3 3 8.64 6.99 1.31 o 4 -3 3 7.91 7.06 1.87 o -4 -2 3 10.35 13.15 1.46 o -3 -2 3 40.43 40.57 1.48 o -2 -2 3 102.46 95.83 2.16 o -1 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