#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200194.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_2200194_Fobs loop_ _publ_author_name 'Fleischer, Holger' 'Schollmeyer, Dieter' _publ_section_title ; Ethanedithiol diacetate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o330 _journal_page_last o331 _journal_volume 57 _journal_year 2001 _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 100.449 _cell_angle_gamma 90.000 _cell_length_a 5.1677 _cell_length_b 7.1944 _cell_length_c 11.6869 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file na6061Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hf01 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.54 _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 2121.86 1826.94 11.01 o 2 0 0 192.25 152.16 1.31 o 3 0 0 4.00 4.51 0.33 o 4 0 0 421.21 395.06 8.95 o 5 0 0 386.82 377.50 3.34 o 6 0 0 2.68 4.36 0.50 o 1 1 0 4036.86 4376.19 330.26 o 2 1 0 242.09 234.80 8.14 o 3 1 0 703.62 632.84 17.93 o 4 1 0 251.83 234.75 7.59 o 5 1 0 52.59 53.00 1.84 o 6 1 0 56.04 56.36 1.30 o 0 2 0 2854.83 3302.78 101.83 o 1 2 0 1479.10 1751.12 117.43 o 2 2 0 720.41 749.82 17.74 o 3 2 0 120.62 127.25 4.86 o 4 2 0 533.79 538.16 61.77 o 5 2 0 103.60 114.01 14.83 o 6 2 0 3.93 4.78 0.55 o 1 3 0 1494.81 1726.45 97.66 o 2 3 0 355.06 401.96 26.17 o 3 3 0 258.81 239.34 20.64 o 4 3 0 13.21 12.29 2.03 o 5 3 0 160.58 174.53 30.33 o 6 3 0 54.83 55.39 1.40 o 0 4 0 1323.87 1448.24 167.32 o 1 4 0 3.77 3.78 0.45 o 2 4 0 264.34 252.89 23.27 o 3 4 0 0.23 0.46 0.17 o 4 4 0 117.75 119.56 27.07 o 5 4 0 60.26 70.50 14.24 o 6 4 0 17.48 19.32 0.93 o 1 5 0 445.41 444.19 50.00 o 2 5 0 0.89 1.29 0.20 o 3 5 0 101.34 100.25 22.98 o 4 5 0 13.19 15.61 3.68 o 5 5 0 44.37 51.91 13.83 o 0 6 0 407.84 386.90 74.49 o 1 6 0 112.90 109.85 14.09 o 2 6 0 22.73 23.44 5.32 o 3 6 0 6.23 5.30 1.02 o 4 6 0 161.77 160.40 38.14 o 5 6 0 9.90 10.56 3.72 o 1 7 0 50.19 48.83 5.92 o 2 7 0 10.22 9.31 1.96 o 3 7 0 122.32 112.81 27.88 o 4 7 0 2.92 3.47 0.80 o 0 8 0 106.53 114.23 1.80 o 1 8 0 2.03 2.45 0.44 o 2 8 0 42.15 46.70 1.28 o 3 8 0 0.00 0.03 0.26 o 1 9 0 85.18 87.70 1.76 o 2 9 0 0.05 0.33 0.44 o -6 1 1 4.64 4.18 0.50 o -5 1 1 1.68 1.46 0.22 o -4 1 1 36.69 34.97 1.26 o -3 1 1 9.14 10.94 0.38 o -2 1 1 549.18 532.31 9.85 o -1 1 1 2.07 4.50 0.23 o 0 1 1 3.92 7.88 0.17 o 1 1 1 1298.46 1473.23 65.14 o 2 1 1 1.24 2.08 0.12 o 3 1 1 70.98 78.61 3.70 o 4 1 1 0.46 0.56 0.12 o 5 1 1 17.84 17.66 0.50 o 6 1 1 3.93 3.94 0.49 o -6 2 1 7.65 6.70 0.59 o -5 2 1 1.95 2.63 0.38 o -4 2 1 3.86 4.02 0.22 o -3 2 1 1.32 0.65 0.09 o -2 2 1 79.86 83.45 1.73 o -1 2 1 113.94 131.12 12.00 o 0 2 1 754.84 818.45 41.21 o 1 2 1 702.92 790.26 61.78 o 2 2 1 189.78 206.38 7.96 o 3 2 1 0.00 0.08 0.08 o 4 2 1 0.61 1.21 0.55 o 5 2 1 40.10 36.87 0.98 o 6 2 1 29.56 31.98 1.06 o -6 3 1 0.14 0.10 0.32 o -5 3 1 11.94 13.88 2.74 o -4 3 1 0.02 0.34 0.18 o -3 3 1 155.31 153.19 10.51 o -2 3 1 13.34 18.60 0.91 o -1 3 1 65.52 87.35 5.22 o 0 3 1 112.12 122.72 8.35 o 1 3 1 24.98 33.59 1.57 o 2 3 1 389.60 430.29 25.46 o 3 3 1 0.33 0.46 0.13 o 4 3 1 38.76 43.60 8.05 o 5 3 1 10.08 13.83 2.44 o 6 3 1 1.43 1.82 0.44 o -6 4 1 1.96 2.91 0.67 o -5 4 1 8.50 9.67 1.58 o -4 4 1 134.94 139.44 25.63 o -3 4 1 41.45 38.74 2.61 o -2 4 1 27.80 34.31 2.02 o -1 4 1 1.70 2.99 0.16 o 0 4 1 32.60 35.23 3.71 o 1 4 1 418.81 476.17 29.71 o 2 4 1 10.38 10.42 0.84 o 3 4 1 113.22 118.42 24.98 o 4 4 1 14.91 18.86 4.61 o 5 4 1 0.17 0.06 0.22 o -5 5 1 19.48 22.06 5.65 o -4 5 1 11.90 10.65 2.25 o -3 5 1 2.58 2.07 0.38 o -2 5 1 2.99 2.36 0.17 o -1 5 1 252.04 257.44 18.70 o 0 5 1 441.85 452.68 38.85 o 1 5 1 19.64 23.16 2.32 o 2 5 1 0.14 0.46 0.19 o 3 5 1 4.73 6.79 1.48 o 4 5 1 33.72 36.94 8.73 o 5 5 1 36.04 42.67 11.03 o -5 6 1 5.10 6.16 1.69 o -4 6 1 14.63 17.91 4.64 o -3 6 1 67.65 63.14 16.32 o -2 6 1 4.14 3.55 0.24 o -1 6 1 48.45 47.46 5.21 o 0 6 1 75.34 79.58 8.00 o 1 6 1 73.58 73.93 7.68 o 2 6 1 19.37 21.00 4.63 o 3 6 1 0.52 1.47 0.47 o 4 6 1 22.55 23.08 6.37 o 5 6 1 7.50 9.29 2.30 o -4 7 1 11.39 10.47 2.07 o -3 7 1 12.74 13.74 3.49 o -2 7 1 33.24 32.48 8.44 o -1 7 1 2.11 1.92 0.25 o 0 7 1 24.85 29.19 0.61 o 1 7 1 7.50 8.93 1.35 o 2 7 1 32.29 34.56 9.80 o 3 7 1 6.84 6.46 1.64 o 4 7 1 3.61 4.53 0.63 o -3 8 1 19.40 18.52 3.95 o -2 8 1 0.14 -0.36 0.36 o -1 8 1 0.07 0.35 0.23 o 0 8 1 4.32 4.84 0.38 o 1 8 1 73.26 80.69 1.58 o 2 8 1 45.88 40.78 10.28 o 3 8 1 0.01 -0.02 0.27 o -2 9 1 25.37 29.38 1.13 o -1 9 1 4.48 4.84 0.58 o 0 9 1 8.83 9.41 0.72 o 1 9 1 3.05 3.25 0.55 o -6 0 2 5.81 7.20 0.56 o -5 0 2 33.62 31.12 0.87 o -4 0 2 246.23 220.14 2.19 o -3 0 2 260.68 250.16 2.14 o -2 0 2 1257.13 1018.13 6.10 o -1 0 2 2758.15 2246.06 12.87 o 0 0 2 842.15 846.35 32.06 o 1 0 2 126.64 137.95 6.95 o 2 0 2 1859.98 1708.38 28.60 o 3 0 2 312.04 291.53 18.50 o 4 0 2 377.89 361.30 14.63 o 5 0 2 18.00 17.16 0.60 o -6 1 2 4.89 5.63 0.53 o -5 1 2 6.04 5.87 0.39 o -4 1 2 322.04 286.98 4.42 o -3 1 2 867.73 776.81 33.40 o -2 1 2 22.55 21.12 0.50 o -1 1 2 480.81 513.78 6.82 o 0 1 2 1157.93 1416.47 25.79 o 1 1 2 2674.17 2875.75 84.01 o 2 1 2 11.29 9.87 0.49 o 3 1 2 711.09 732.51 35.54 o 4 1 2 57.98 54.54 1.80 o 5 1 2 129.99 131.30 1.30 o -6 2 2 53.12 56.30 1.36 o -5 2 2 76.85 69.77 1.36 o -4 2 2 20.35 16.70 0.56 o -3 2 2 492.83 462.48 12.07 o -2 2 2 1310.09 1291.47 119.24 o -1 2 2 409.72 461.42 54.26 o 0 2 2 1301.74 1574.13 65.67 o 1 2 2 756.11 894.84 64.33 o 2 2 2 2460.49 2608.74 158.14 o 3 2 2 76.74 79.60 5.21 o 4 2 2 67.80 75.32 6.56 o 5 2 2 29.80 29.20 0.90 o 6 2 2 36.08 41.08 0.85 o -6 3 2 54.05 63.93 11.48 o -5 3 2 66.07 68.80 9.93 o -4 3 2 199.11 183.10 14.74 o -3 3 2 485.97 467.22 29.90 o -2 3 2 0.06 0.40 0.09 o -1 3 2 453.15 458.94 33.27 o 0 3 2 299.22 356.33 28.79 o 1 3 2 2717.91 3235.09 216.98 o 2 3 2 194.75 185.19 11.39 o 3 3 2 103.07 107.64 11.60 o 4 3 2 1.96 2.06 0.24 o 5 3 2 100.96 97.57 1.69 o 6 3 2 55.85 58.96 1.42 o -6 4 2 24.96 26.92 4.77 o -5 4 2 16.42 18.14 2.72 o -4 4 2 128.50 130.28 22.81 o -3 4 2 275.58 250.81 23.58 o -2 4 2 1484.89 1544.59 125.79 o -1 4 2 22.31 24.96 1.75 o 0 4 2 91.76 91.34 7.72 o 1 4 2 38.78 42.15 3.27 o 2 4 2 717.22 772.11 161.46 o 3 4 2 265.52 249.78 30.29 o 4 4 2 67.27 78.67 16.67 o 5 4 2 5.36 6.24 1.51 o -5 5 2 31.74 32.85 6.21 o -4 5 2 102.99 97.19 21.69 o -3 5 2 650.49 556.19 56.44 o -2 5 2 13.62 12.69 1.28 o -1 5 2 424.77 435.08 34.67 o 0 5 2 9.07 10.02 0.49 o 1 5 2 378.59 409.29 42.23 o 2 5 2 146.68 140.18 31.23 o 3 5 2 133.57 143.99 33.80 o 4 5 2 41.46 41.85 10.96 o 5 5 2 24.98 27.25 7.69 o -5 6 2 74.35 64.81 1.54 o -4 6 2 137.86 129.55 29.32 o -3 6 2 15.52 15.21 3.37 o -2 6 2 247.56 224.16 26.28 o -1 6 2 0.15 0.23 0.11 o 0 6 2 471.65 499.25 33.48 o 1 6 2 29.00 29.13 6.18 o 2 6 2 185.46 174.80 40.32 o 3 6 2 24.27 23.37 5.27 o 4 6 2 7.91 7.60 1.86 o 5 6 2 3.84 4.99 0.66 o -4 7 2 87.10 87.01 23.35 o -3 7 2 137.34 124.13 30.85 o -2 7 2 3.13 3.18 0.29 o -1 7 2 221.52 237.82 13.10 o 0 7 2 18.43 19.66 1.68 o 1 7 2 227.43 199.88 37.27 o 2 7 2 0.21 0.18 0.22 o 3 7 2 51.57 48.59 12.67 o 4 7 2 16.59 20.50 5.09 o -3 8 2 15.91 19.09 0.92 o -2 8 2 126.39 141.42 2.17 o -1 8 2 0.04 -0.05 0.22 o 0 8 2 87.07 91.69 1.65 o 1 8 2 0.76 1.78 0.44 o 2 8 2 64.35 57.77 14.20 o 3 8 2 14.91 15.81 4.22 o -2 9 2 11.48 13.17 0.89 o -1 9 2 37.28 37.71 3.87 o 0 9 2 8.79 8.09 0.69 o 1 9 2 32.25 35.68 1.20 o -6 1 3 10.49 11.39 0.39 o -5 1 3 25.29 24.28 0.86 o -4 1 3 1.89 2.93 0.20 o -3 1 3 160.45 157.94 3.93 o -2 1 3 7.97 5.54 0.22 o -1 1 3 143.47 145.39 10.02 o 0 1 3 1229.21 1290.33 80.51 o 1 1 3 2.72 8.31 0.76 o 2 1 3 131.70 149.57 12.60 o 3 1 3 0.04 0.12 0.09 o 4 1 3 12.15 11.05 0.32 o 5 1 3 9.23 8.86 0.50 o -6 2 3 0.90 0.80 0.35 o -5 2 3 19.45 18.91 0.60 o -4 2 3 9.36 7.93 0.30 o -3 2 3 4.47 5.78 0.21 o -2 2 3 5.87 7.16 0.56 o -1 2 3 125.00 137.57 16.16 o 0 2 3 40.92 41.09 5.64 o 1 2 3 61.80 79.39 6.47 o 2 2 3 2.23 1.88 0.14 o 3 2 3 0.01 0.03 0.11 o 4 2 3 30.69 28.91 1.72 o 5 2 3 21.69 22.86 0.59 o 6 2 3 2.84 4.05 0.38 o -6 3 3 4.10 4.73 0.49 o -5 3 3 3.75 2.97 0.41 o -4 3 3 23.48 23.49 2.71 o -3 3 3 4.21 4.59 0.48 o -2 3 3 46.41 39.87 4.68 o -1 3 3 59.67 68.74 8.45 o 0 3 3 19.38 22.52 2.30 o 1 3 3 418.56 504.23 46.26 o 2 3 3 2.36 2.67 0.26 o 3 3 3 0.07 0.08 0.13 o 4 3 3 0.00 0.14 0.18 o 5 3 3 0.99 0.80 0.33 o 6 3 3 13.49 15.32 0.85 o -6 4 3 0.89 1.05 0.45 o -5 4 3 0.18 0.18 0.21 o -4 4 3 0.78 0.86 0.16 o -3 4 3 0.46 2.06 0.89 o -2 4 3 0.04 0.17 0.19 o -1 4 3 104.57 102.41 8.22 o 0 4 3 0.55 0.78 0.09 o 1 4 3 16.84 25.30 2.46 o 2 4 3 88.61 97.82 19.08 o 3 4 3 31.04 43.41 6.64 o 4 4 3 19.37 24.37 7.19 o 5 4 3 1.20 1.21 0.36 o -5 5 3 4.04 3.34 0.52 o -4 5 3 25.36 23.33 4.26 o -3 5 3 9.53 9.15 1.04 o -2 5 3 0.62 0.89 0.13 o -1 5 3 11.17 12.19 1.00 o 0 5 3 4.08 4.03 0.24 o 1 5 3 2.92 2.35 0.48 o 2 5 3 66.53 75.00 14.31 o 3 5 3 3.42 3.77 0.71 o 4 5 3 10.81 10.80 2.45 o 5 5 3 0.81 1.16 0.39 o -5 6 3 11.97 11.83 3.13 o -4 6 3 14.38 15.27 3.59 o -3 6 3 15.24 12.99 1.77 o -2 6 3 58.43 51.49 5.56 o -1 6 3 24.61 25.82 1.07 o 0 6 3 22.74 24.72 1.31 o 1 6 3 13.27 14.26 2.64 o 2 6 3 2.58 1.42 0.25 o 3 6 3 78.91 76.55 18.24 o 4 6 3 6.14 6.47 1.94 o -4 7 3 0.11 0.06 0.26 o -3 7 3 57.23 52.99 13.22 o -2 7 3 149.37 142.56 16.16 o -1 7 3 10.53 10.39 0.45 o 0 7 3 25.31 27.22 1.48 o 1 7 3 8.80 7.40 0.84 o 2 7 3 71.67 68.81 13.35 o 3 7 3 32.31 31.51 7.76 o 4 7 3 0.14 -0.26 0.26 o -3 8 3 11.72 11.72 0.80 o -2 8 3 4.42 5.40 0.96 o -1 8 3 129.30 136.72 19.51 o 0 8 3 3.04 3.40 0.49 o 1 8 3 75.17 68.76 11.99 o 2 8 3 10.69 12.43 1.87 o 3 8 3 0.00 0.18 0.27 o -2 9 3 82.32 102.28 1.98 o -1 9 3 1.41 1.55 0.43 o 0 9 3 22.92 21.97 0.95 o 1 9 3 0.00 0.47 0.44 o -5 0 4 245.21 232.54 2.56 o -4 0 4 486.73 404.35 3.37 o -3 0 4 37.04 31.75 0.71 o -2 0 4 157.39 140.60 3.37 o -1 0 4 7.74 11.25 0.62 o 0 0 4 2777.88 2500.45 167.37 o 1 0 4 229.13 265.05 18.28 o 2 0 4 500.19 508.39 51.82 o 3 0 4 29.42 31.11 0.51 o 4 0 4 117.08 114.54 7.81 o 5 0 4 4.73 4.45 0.52 o -6 1 4 103.34 113.34 4.02 o -5 1 4 251.20 243.43 6.36 o -4 1 4 21.45 20.53 0.39 o -3 1 4 121.53 96.58 3.05 o -2 1 4 618.07 628.34 34.22 o -1 1 4 3155.17 3142.91 203.37 o 0 1 4 748.04 825.76 42.34 o 1 1 4 26.16 23.95 1.19 o 2 1 4 219.31 239.88 15.58 o 3 1 4 620.19 574.85 13.61 o 4 1 4 62.07 59.91 2.08 o 5 1 4 13.94 15.28 0.41 o 6 1 4 0.20 0.33 0.44 o -6 2 4 29.55 29.72 1.03 o -5 2 4 38.88 35.84 1.17 o -4 2 4 197.93 185.47 9.75 o -3 2 4 149.54 158.46 7.94 o -2 2 4 1487.37 1443.26 147.64 o -1 2 4 191.92 194.36 20.35 o 0 2 4 779.48 809.48 38.24 o 1 2 4 1.83 4.08 0.27 o 2 2 4 183.48 193.68 20.90 o 3 2 4 34.56 32.96 4.16 o 4 2 4 212.02 207.35 6.07 o 5 2 4 26.71 24.86 1.34 o 6 2 4 20.85 25.29 1.06 o -6 3 4 117.87 113.94 2.02 o -5 3 4 139.50 121.16 1.89 o -4 3 4 20.16 19.52 1.52 o -3 3 4 202.92 188.89 15.33 o -2 3 4 476.27 480.46 53.27 o -1 3 4 1635.58 1638.32 234.57 o 0 3 4 4.79 7.36 0.80 o 1 3 4 405.96 453.06 39.90 o 2 3 4 7.25 7.91 1.19 o 3 3 4 269.79 281.96 33.84 o 4 3 4 28.92 22.90 2.75 o 5 3 4 79.29 78.15 3.46 o -6 4 4 35.34 40.42 4.09 o -5 4 4 70.10 61.76 1.38 o -4 4 4 41.93 40.02 4.33 o -3 4 4 359.50 343.48 39.87 o -2 4 4 472.17 462.96 51.03 o -1 4 4 10.70 11.76 0.90 o 0 4 4 754.60 871.14 19.35 o 1 4 4 0.03 0.00 0.15 o 2 4 4 583.21 564.69 69.98 o 3 4 4 0.16 0.08 0.14 o 4 4 4 115.25 133.38 39.19 o 5 4 4 30.02 27.51 0.99 o -5 5 4 44.87 44.24 8.74 o -4 5 4 119.74 110.48 10.93 o -3 5 4 40.23 39.11 3.52 o -2 5 4 312.96 306.36 28.84 o -1 5 4 793.03 859.87 13.84 o 0 5 4 18.51 22.28 2.34 o 1 5 4 475.29 520.57 52.89 o 2 5 4 11.47 13.08 1.67 o 3 5 4 330.36 311.87 69.80 o 4 5 4 34.53 40.71 11.56 o 5 5 4 7.70 5.91 0.61 o -5 6 4 54.88 55.23 10.51 o -4 6 4 66.30 59.23 13.21 o -3 6 4 54.65 47.27 4.90 o -2 6 4 163.98 167.35 8.81 o -1 6 4 212.35 218.19 10.12 o 0 6 4 562.80 610.54 27.42 o 1 6 4 0.78 0.93 0.22 o 2 6 4 149.95 146.17 29.16 o 3 6 4 15.38 18.76 5.01 o 4 6 4 82.82 107.64 1.96 o -4 7 4 17.62 19.02 3.91 o -3 7 4 65.45 61.61 11.16 o -2 7 4 149.12 144.75 17.72 o -1 7 4 374.06 384.63 24.41 o 0 7 4 10.97 8.38 0.43 o 1 7 4 62.64 57.78 7.07 o 2 7 4 0.75 0.46 0.24 o 3 7 4 141.55 104.75 1.91 o -3 8 4 38.21 44.06 1.30 o -2 8 4 64.13 63.47 8.91 o -1 8 4 21.21 21.15 2.44 o 0 8 4 129.94 125.10 2.03 o 1 8 4 0.14 0.38 0.26 o 2 8 4 72.84 68.55 13.40 o -1 9 4 28.15 27.09 1.04 o 0 9 4 0.00 -0.34 0.34 o -6 1 5 8.68 8.62 0.61 o -5 1 5 2.92 2.70 0.23 o -4 1 5 14.94 15.24 0.35 o -3 1 5 0.23 1.17 0.24 o -2 1 5 69.21 72.71 2.07 o -1 1 5 249.66 276.06 10.16 o 0 1 5 87.04 99.47 5.18 o 1 1 5 15.98 17.20 0.84 o 2 1 5 5.54 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