#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229458.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_2229458_Fobs loop_ _publ_author_name 'Xiao, Shude' 'Charpentier, Paul A.' _publ_section_title ; 2-[(Methoxycarbonothioyl)sulfanyl]acetic acid ; _journal_coeditor_code NG5085 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o575 _journal_volume 67 _journal_year 2011 _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 93.370 _cell_angle_gamma 90.000 _cell_length_a 7.1009 _cell_length_b 10.6485 _cell_length_c 9.2022 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file ng5085Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B10086_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.47 _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 2207.95 2257.73 11.74 o 2 0 0 400.47 402.33 2.69 o 3 0 0 958.28 900.74 5.89 o 4 0 0 5407.87 5389.13 36.50 o 5 0 0 79.61 75.67 2.04 o 6 0 0 0.51 1.66 0.99 o 7 0 0 380.70 376.61 5.96 o 8 0 0 320.00 296.02 6.36 o 9 0 0 9.83 10.65 3.03 o 1 1 0 503.26 502.33 2.08 o 2 1 0 1364.72 1448.68 5.34 o 3 1 0 662.19 690.35 3.41 o 4 1 0 1599.60 1656.35 8.63 o 5 1 0 521.48 522.96 4.07 o 6 1 0 326.15 330.91 3.31 o 7 1 0 164.82 164.67 2.96 o 8 1 0 102.56 103.88 3.16 o 9 1 0 15.02 11.97 2.06 o 0 2 0 1653.76 1696.76 9.84 o 1 2 0 4125.04 4096.70 16.68 o 2 2 0 456.60 464.30 2.15 o 3 2 0 297.23 301.41 1.94 o 4 2 0 0.77 0.03 0.44 o 5 2 0 0.01 0.59 0.56 o 6 2 0 243.98 238.83 3.29 o 7 2 0 43.48 44.85 1.76 o 8 2 0 0.83 0.67 1.38 o 9 2 0 63.88 70.53 3.57 o 1 3 0 1077.77 1102.20 4.64 o 2 3 0 3864.83 3927.14 15.30 o 3 3 0 139.25 132.90 1.31 o 4 3 0 37.52 37.50 0.95 o 5 3 0 108.30 109.08 2.01 o 6 3 0 1001.15 984.71 9.32 o 7 3 0 127.32 132.91 3.04 o 8 3 0 0.15 0.56 1.40 o 9 3 0 13.67 11.32 2.03 o 0 4 0 8009.35 8211.06 56.57 o 1 4 0 990.91 1013.38 4.49 o 2 4 0 733.74 803.73 4.17 o 3 4 0 207.27 211.72 1.73 o 4 4 0 2093.22 2094.68 10.50 o 5 4 0 850.36 846.73 7.80 o 6 4 0 36.88 39.89 1.85 o 7 4 0 3.62 4.15 1.20 o 8 4 0 433.53 442.19 6.16 o 9 4 0 41.55 44.25 3.93 o 1 5 0 18.09 20.54 0.57 o 2 5 0 1123.88 1177.04 6.16 o 3 5 0 58.30 65.73 1.26 o 4 5 0 341.36 333.24 2.92 o 5 5 0 34.13 37.93 1.59 o 6 5 0 627.23 611.38 6.47 o 7 5 0 137.84 145.96 3.75 o 8 5 0 141.66 149.66 4.28 o 0 6 0 2003.40 2097.48 14.14 o 1 6 0 3.69 3.13 0.47 o 2 6 0 287.29 296.36 2.62 o 3 6 0 846.02 865.75 5.31 o 4 6 0 139.90 143.39 1.86 o 5 6 0 42.56 40.21 1.53 o 6 6 0 1.77 1.39 1.05 o 7 6 0 260.41 268.91 4.95 o 8 6 0 0.41 1.43 1.73 o 1 7 0 1370.73 1334.62 7.74 o 2 7 0 3871.92 3875.66 21.12 o 3 7 0 54.71 58.97 1.29 o 4 7 0 21.30 22.30 1.05 o 5 7 0 107.33 116.80 2.49 o 6 7 0 343.89 337.54 5.02 o 7 7 0 0.00 -1.03 1.39 o 8 7 0 57.02 57.65 3.40 o 0 8 0 929.69 958.49 10.37 o 1 8 0 8.49 6.90 0.62 o 2 8 0 397.68 357.34 3.71 o 3 8 0 149.69 148.33 2.53 o 4 8 0 310.35 296.93 3.79 o 5 8 0 308.22 296.37 4.98 o 6 8 0 494.99 485.95 6.81 o 7 8 0 2.24 3.12 1.59 o 1 9 0 1436.79 1422.81 12.42 o 2 9 0 1379.14 1366.76 11.48 o 3 9 0 323.62 327.96 4.31 o 4 9 0 14.41 13.09 1.41 o 5 9 0 320.76 331.27 4.84 o 6 9 0 274.94 284.94 6.54 o 7 9 0 0.23 -1.44 1.61 o 0 10 0 62.87 60.13 3.90 o 1 10 0 0.14 -0.78 0.92 o 2 10 0 1.64 0.07 1.02 o 3 10 0 55.23 54.11 2.36 o 4 10 0 54.05 54.76 2.51 o 5 10 0 15.49 14.91 1.80 o 6 10 0 56.01 56.78 3.15 o 1 11 0 87.54 85.36 2.88 o 2 11 0 52.10 51.86 2.35 o 3 11 0 58.60 60.82 2.62 o 4 11 0 7.27 7.18 1.69 o 5 11 0 19.72 16.88 2.14 o 0 12 0 210.21 219.17 7.27 o 1 12 0 182.29 181.77 4.85 o 2 12 0 14.38 11.95 1.88 o 3 12 0 29.55 29.77 2.41 o 4 12 0 222.69 227.66 5.90 o 5 12 0 152.79 149.29 4.89 o 1 13 0 345.94 340.87 6.77 o 2 13 0 472.11 468.95 8.91 o 3 13 0 11.22 11.91 2.26 o 0 14 0 20.02 17.59 3.35 o 1 14 0 22.05 16.93 2.49 o -9 1 1 21.23 24.72 2.29 o -8 1 1 120.87 123.14 3.23 o -7 1 1 0.94 0.82 0.98 o -6 1 1 200.88 198.47 2.55 o -5 1 1 89.86 78.98 1.69 o -4 1 1 642.51 657.60 4.23 o -3 1 1 59.88 55.65 0.98 o -2 1 1 6000.68 6075.79 23.15 o -1 1 1 957.00 965.64 3.80 o 0 1 1 734.93 750.60 3.18 o 1 1 1 205.40 223.83 1.25 o 2 1 1 1494.48 1500.32 5.83 o 3 1 1 98.64 118.82 1.11 o 4 1 1 663.34 686.06 4.15 o 5 1 1 526.26 515.20 3.92 o 6 1 1 67.32 67.76 1.86 o 7 1 1 32.07 30.55 1.66 o 8 1 1 17.96 15.50 1.71 o 9 1 1 3.74 1.24 1.89 o -9 2 1 79.77 81.68 3.59 o -8 2 1 168.19 168.53 3.63 o -7 2 1 70.25 67.12 2.13 o -6 2 1 1.82 0.93 0.84 o -5 2 1 36.36 38.61 1.15 o -4 2 1 171.80 199.11 1.92 o -3 2 1 517.50 588.59 3.54 o -2 2 1 4541.03 4634.29 17.17 o -1 2 1 90.63 87.71 0.80 o 0 2 1 210.44 202.67 1.23 o 1 2 1 1359.82 1344.90 5.80 o 2 2 1 2402.77 2442.41 9.10 o 3 2 1 549.17 524.98 3.05 o 4 2 1 108.34 102.77 1.53 o 5 2 1 395.35 378.51 3.59 o 6 2 1 963.64 955.83 7.38 o 7 2 1 53.98 55.68 2.18 o 8 2 1 84.41 75.59 2.92 o 9 2 1 107.26 106.38 4.05 o -9 3 1 16.85 21.26 2.38 o -8 3 1 424.81 430.49 6.28 o -7 3 1 4.96 5.52 1.18 o -6 3 1 288.29 293.39 3.39 o -5 3 1 654.07 640.04 4.86 o -4 3 1 2582.74 2563.76 13.43 o -3 3 1 1046.96 1118.98 6.11 o -2 3 1 1867.10 1919.32 8.56 o -1 3 1 905.26 910.69 3.98 o 0 3 1 62.15 41.82 0.59 o 1 3 1 1413.75 1461.59 6.46 o 2 3 1 667.84 675.89 3.53 o 3 3 1 811.57 849.23 4.34 o 4 3 1 105.71 108.07 1.63 o 5 3 1 616.48 607.99 5.13 o 6 3 1 142.97 140.55 2.67 o 7 3 1 104.25 105.33 2.75 o 8 3 1 5.41 3.27 1.49 o 9 3 1 16.36 15.82 2.25 o -9 4 1 22.71 22.25 2.46 o -8 4 1 21.21 19.39 2.08 o -7 4 1 71.90 74.30 2.55 o -6 4 1 422.43 423.18 4.97 o -5 4 1 20.44 17.66 0.98 o -4 4 1 635.01 631.93 4.54 o -3 4 1 705.08 692.80 4.21 o -2 4 1 31.30 51.83 0.87 o -1 4 1 1218.12 1287.50 5.59 o 0 4 1 869.62 839.29 3.93 o 1 4 1 372.92 360.03 2.26 o 2 4 1 268.32 258.16 2.11 o 3 4 1 438.79 443.73 3.09 o 4 4 1 302.72 300.83 2.81 o 5 4 1 280.09 277.08 3.12 o 6 4 1 712.38 710.45 6.32 o 7 4 1 24.32 22.68 1.65 o 8 4 1 6.09 4.94 1.57 o -8 5 1 0.22 -0.90 1.50 o -7 5 1 193.86 193.07 4.07 o -6 5 1 19.08 16.20 1.30 o -5 5 1 793.87 791.11 6.63 o -4 5 1 33.82 39.25 1.13 o -3 5 1 46.24 47.39 0.93 o -2 5 1 443.70 474.16 3.04 o -1 5 1 59.31 67.67 1.05 o 0 5 1 630.00 626.31 3.25 o 1 5 1 545.32 525.58 3.24 o 2 5 1 448.59 484.25 3.22 o 3 5 1 52.77 41.43 0.96 o 4 5 1 706.28 680.64 4.70 o 5 5 1 610.16 614.47 5.07 o 6 5 1 76.05 73.79 2.16 o 7 5 1 91.43 96.95 2.87 o 8 5 1 106.19 107.56 3.79 o -8 6 1 58.95 64.68 3.12 o -7 6 1 75.40 80.26 3.03 o -6 6 1 265.59 259.13 4.18 o -5 6 1 0.58 -0.69 0.77 o -4 6 1 719.79 691.85 5.00 o -3 6 1 493.07 441.43 3.22 o -2 6 1 945.01 930.14 5.86 o -1 6 1 778.95 826.06 5.18 o 0 6 1 2438.01 2475.52 11.66 o 1 6 1 22.37 15.63 0.77 o 2 6 1 730.83 713.98 4.70 o 3 6 1 242.84 235.21 2.62 o 4 6 1 338.16 327.74 3.17 o 5 6 1 3.40 2.77 0.90 o 6 6 1 1.36 1.12 1.06 o 7 6 1 72.43 72.47 2.70 o 8 6 1 0.28 -0.92 1.80 o -8 7 1 2.01 2.19 1.77 o -7 7 1 1.25 -1.31 1.31 o -6 7 1 11.39 10.03 1.41 o -5 7 1 0.11 -0.90 0.90 o -4 7 1 10.54 12.52 0.99 o -3 7 1 2.05 1.93 0.42 o -2 7 1 392.17 405.35 3.90 o -1 7 1 0.25 1.77 0.51 o 0 7 1 511.93 505.62 3.49 o 1 7 1 92.09 94.54 1.54 o 2 7 1 1.27 2.20 0.65 o 3 7 1 77.41 71.84 1.71 o 4 7 1 880.91 868.74 6.35 o 5 7 1 52.01 55.73 1.93 o 6 7 1 0.49 -0.47 1.14 o 7 7 1 16.00 13.79 1.98 o 8 7 1 75.54 67.75 3.93 o -7 8 1 0.23 -0.34 1.46 o -6 8 1 21.73 20.08 1.77 o -5 8 1 2.75 0.91 1.18 o -4 8 1 71.58 75.38 2.38 o -3 8 1 35.34 33.80 1.49 o -2 8 1 63.94 58.55 1.70 o -1 8 1 31.08 33.53 1.16 o 0 8 1 1.03 1.69 0.64 o 1 8 1 235.89 234.88 2.63 o 2 8 1 20.86 19.71 1.07 o 3 8 1 17.44 19.94 1.13 o 4 8 1 120.61 123.95 2.58 o 5 8 1 31.27 28.37 1.75 o 6 8 1 5.14 4.40 1.62 o 7 8 1 11.87 14.82 1.99 o -7 9 1 74.64 73.04 3.46 o -6 9 1 5.92 5.08 1.62 o -5 9 1 32.46 29.06 1.98 o -4 9 1 13.17 11.15 1.47 o -3 9 1 188.16 174.21 3.46 o -2 9 1 10.31 9.90 1.09 o -1 9 1 81.14 82.32 2.24 o 0 9 1 92.21 94.73 2.17 o 1 9 1 12.99 16.22 1.20 o 2 9 1 5.90 7.48 1.03 o 3 9 1 12.52 11.43 1.15 o 4 9 1 351.92 351.02 4.86 o 5 9 1 47.01 54.67 2.70 o 6 9 1 22.68 22.47 2.20 o 7 9 1 86.58 85.50 3.68 o -6 10 1 318.33 312.02 5.92 o -5 10 1 0.67 -0.61 1.32 o -4 10 1 255.91 262.81 4.46 o -3 10 1 710.32 698.08 7.56 o -2 10 1 203.25 202.51 3.83 o -1 10 1 339.42 338.48 4.56 o 0 10 1 189.59 197.16 3.65 o 1 10 1 160.41 164.13 3.32 o 2 10 1 3.73 3.01 1.05 o 3 10 1 277.44 264.56 4.35 o 4 10 1 293.57 299.08 4.84 o 5 10 1 67.26 65.41 3.35 o 6 10 1 7.20 7.39 1.84 o -5 11 1 32.39 35.83 2.49 o -4 11 1 30.79 32.47 2.24 o -3 11 1 82.07 90.94 3.13 o -2 11 1 207.22 200.52 4.45 o -1 11 1 0.03 -0.29 1.16 o 0 11 1 85.75 84.68 3.07 o 1 11 1 83.56 90.06 3.11 o 2 11 1 137.97 130.64 3.97 o 3 11 1 196.21 202.68 4.78 o 4 11 1 450.08 479.16 6.76 o 5 11 1 43.93 47.05 2.85 o -5 12 1 33.70 33.02 2.63 o -4 12 1 134.29 135.16 4.26 o -3 12 1 250.01 257.61 5.72 o -2 12 1 69.44 71.73 3.10 o -1 12 1 80.42 78.76 3.36 o 0 12 1 259.30 255.30 5.42 o 1 12 1 7.39 5.78 1.66 o 2 12 1 20.22 16.58 2.14 o 3 12 1 366.69 371.66 7.57 o 4 12 1 84.21 86.92 5.42 o -3 13 1 55.78 56.42 3.34 o -2 13 1 211.62 223.95 6.17 o -1 13 1 272.62 258.38 6.07 o 0 13 1 2.84 4.34 1.85 o 1 13 1 94.58 96.58 3.89 o 2 13 1 72.61 71.73 3.35 o 3 13 1 3.62 0.03 1.82 o -1 14 1 2.95 2.32 1.98 o 0 14 1 0.27 -1.34 1.78 o 1 14 1 16.88 16.52 2.40 o -9 0 2 65.55 67.75 4.58 o -8 0 2 0.04 0.17 1.73 o -7 0 2 596.72 578.91 8.07 o -6 0 2 1357.30 1335.69 12.56 o -5 0 2 207.12 211.78 3.55 o -4 0 2 477.97 462.96 5.04 o -3 0 2 3934.59 4128.05 28.20 o -2 0 2 9418.51 9514.35 58.42 o -1 0 2 0.06 -0.12 0.40 o 0 0 2 39.03 28.96 0.69 o 1 0 2 83.83 84.97 1.08 o 2 0 2 3765.29 3811.56 19.10 o 3 0 2 141.49 127.03 1.55 o 4 0 2 1373.27 1378.14 11.03 o 5 0 2 648.38 666.83 7.02 o 6 0 2 1.38 1.10 1.45 o 7 0 2 29.32 30.89 2.78 o 8 0 2 211.84 226.86 6.68 o 9 0 2 12.08 11.07 2.89 o -9 1 2 10.86 6.62 1.87 o -8 1 2 0.15 -0.17 1.20 o -7 1 2 5.25 2.74 1.05 o -6 1 2 584.00 557.92 4.83 o -5 1 2 10.56 8.00 0.77 o -4 1 2 982.80 1025.90 6.46 o -3 1 2 134.81 115.11 1.46 o -2 1 2 2387.74 2425.45 9.45 o -1 1 2 235.74 218.92 1.27 o 0 1 2 8755.77 8648.91 89.67 o 1 1 2 15492.37 15563.38 382.86 o 2 1 2 5572.43 5726.46 22.04 o 3 1 2 632.63 641.69 3.56 o 4 1 2 1684.17 1679.53 9.15 o 5 1 2 466.53 457.87 3.80 o 6 1 2 162.40 158.63 2.74 o 7 1 2 80.51 74.13 2.89 o 8 1 2 222.00 224.76 4.88 o 9 1 2 42.51 43.40 2.98 o -9 2 2 38.63 39.04 2.66 o -8 2 2 1.43 0.65 1.38 o -7 2 2 26.16 25.27 1.49 o -6 2 2 51.53 53.91 1.65 o -5 2 2 198.68 192.03 2.36 o -4 2 2 86.08 81.34 1.52 o -3 2 2 1612.11 1628.15 8.31 o -2 2 2 8.19 11.65 0.50 o -1 2 2 598.36 625.52 2.76 o 0 2 2 168.00 155.21 1.14 o 1 2 2 1451.65 1475.26 6.90 o 2 2 2 2108.03 2130.89 9.27 o 3 2 2 10.68 9.46 0.54 o 4 2 2 20.60 25.49 0.88 o 5 2 2 102.27 102.21 1.88 o 6 2 2 380.05 378.53 4.33 o 7 2 2 15.32 11.84 1.51 o 8 2 2 2.06 0.10 1.44 o 9 2 2 7.80 7.67 2.12 o -9 3 2 99.04 99.36 4.81 o -8 3 2 318.51 336.30 5.24 o -7 3 2 8.59 9.28 1.23 o -6 3 2 25.26 29.22 1.51 o -5 3 2 561.55 540.89 4.34 o -4 3 2 2159.56 2198.15 11.18 o -3 3 2 19.50 12.74 0.65 o -2 3 2 439.54 443.11 2.76 o -1 3 2 15.72 13.10 0.45 o 0 3 2 897.65 894.35 4.20 o 1 3 2 95.06 77.33 1.09 o 2 3 2 41.12 51.11 1.01 o 3 3 2 107.69 108.35 1.42 o 4 3 2 221.92 236.85 2.62 o 5 3 2 147.12 143.98 2.26 o 6 3 2 204.10 204.73 3.38 o 7 3 2 56.04 58.31 2.32 o 8 3 2 19.24 16.89 2.06 o 9 3 2 64.44 61.80 3.56 o -9 4 2 6.16 0.66 1.93 o -8 4 2 0.29 -1.44 1.49 o -7 4 2 166.60 164.96 3.56 o -6 4 2 1396.43 1355.95 10.05 o -5 4 2 150.04 142.21 2.79 o -4 4 2 797.05 836.67 5.72 o -3 4 2 1004.90 988.14 6.13 o -2 4 2 2462.68 2579.97 13.46 o -1 4 2 309.09 291.97 1.88 o 0 4 2 3156.59 3303.04 13.88 o 1 4 2 1321.07 1353.96 7.38 o 2 4 2 989.96 982.43 6.12 o 3 4 2 730.94 748.80 4.85 o 4 4 2 366.51 357.50 3.04 o 5 4 2 12.62 13.27 1.06 o 6 4 2 258.70 250.32 4.12 o 7 4 2 560.35 559.89 6.27 o 8 4 2 110.31 100.26 3.79 o -8 5 2 25.90 27.32 2.36 o -7 5 2 99.35 96.33 3.57 o -6 5 2 160.53 167.20 3.33 o -5 5 2 94.11 93.90 2.47 o -4 5 2 915.14 938.44 6.46 o -3 5 2 479.82 476.44 3.48 o -2 5 2 1017.20 1084.09 6.48 o -1 5 2 285.01 316.55 2.19 o 0 5 2 1547.29 1574.10 7.47 o 1 5 2 1893.72 1917.31 9.85 o 2 5 2 879.25 856.00 5.29 o 3 5 2 844.59 851.41 6.58 o 4 5 2 1076.33 1079.35 7.01 o 5 5 2 187.57 193.01 2.80 o 6 5 2 279.76 287.11 4.05 o 7 5 2 36.75 37.37 2.07 o 8 5 2 119.00 115.32 4.58 o -8 6 2 49.17 47.59 2.84 o -7 6 2 177.36 184.65 4.48 o -6 6 2 17.91 19.88 1.61 o -5 6 2 100.15 97.64 2.42 o -4 6 2 119.85 121.25 2.96 o -3 6 2 161.94 154.73 2.32 o -2 6 2 0.41 1.52 0.52 o -1 6 2 193.37 178.61 2.00 o 0 6 2 765.30 757.27 4.34 o 1 6 2 4.91 3.87 0.56 o 2 6 2 348.15 335.41 2.87 o 3 6 2 726.16 724.72 4.89 o 4 6 2 43.17 45.53 1.44 o 5 6 2 1.13 0.33 0.89 o 6 6 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