#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104971.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_2104971_Fobs loop_ _publ_author_name 'Rodr\'iguez Pirani, Lucas' 'Erben, Mauricio F.' 'Boese, Roland' 'Pozzi, C. Gustavo' 'Fantoni, Adolfo C.' 'Della V\'edova, Carlos O.' _publ_section_title ; Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis ; _journal_coeditor_code PS5011 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 350 _journal_page_last 356 _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 112.853 _cell_angle_gamma 90.000 _cell_length_a 9.4763 _cell_length_b 5.8288 _cell_length_c 11.0764 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7503 _cod_data_source_file ps5011Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C3 H5 Cl O S in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.86 _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 1402.40 1447.62 10.79 o 2 0 0 4596.48 4636.95 18.81 o 3 0 0 6025.28 6182.15 22.95 o 5 0 0 111.89 114.29 0.45 o 6 0 0 0.38 1.14 0.21 o 7 0 0 0.98 3.00 0.16 o 1 1 0 9.78 14.45 0.13 o 2 1 0 1370.71 1387.43 48.38 o 3 1 0 864.53 864.39 26.83 o 4 1 0 1525.18 1516.91 19.54 o 5 1 0 0.54 2.06 0.35 o 6 1 0 546.04 540.23 9.75 o 7 1 0 1688.58 1638.10 30.49 o 8 1 0 48.24 51.94 1.73 o 1 2 0 411.33 389.75 2.90 o 2 2 0 838.42 849.54 2.77 o 3 2 0 1157.86 1151.00 2.71 o 4 2 0 12.97 11.06 0.24 o 5 2 0 309.75 319.58 8.36 o 6 2 0 17.14 19.62 0.40 o 7 2 0 28.43 28.57 0.48 o 8 2 0 0.81 1.51 0.57 o 9 2 0 20.44 19.42 0.84 o 1 3 0 44.60 40.32 0.40 o 2 3 0 291.71 302.99 4.36 o 3 3 0 153.20 144.55 1.01 o 4 3 0 405.79 396.53 0.99 o 5 3 0 10.32 11.00 0.35 o 6 3 0 215.16 213.22 1.29 o 7 3 0 499.78 490.43 2.04 o 8 3 0 0.56 0.76 0.23 o 9 3 0 47.70 44.47 0.68 o 10 3 0 23.20 25.90 0.63 o 0 4 0 504.04 518.62 1.74 o 1 4 0 2.02 2.54 0.17 o 2 4 0 0.47 0.08 0.10 o 3 4 0 12.42 14.83 2.16 o 4 4 0 0.04 0.55 0.18 o 5 4 0 426.34 427.61 1.92 o 6 4 0 87.00 88.21 0.93 o 7 4 0 76.96 74.90 0.91 o 8 4 0 62.76 62.34 0.88 o 9 4 0 6.21 6.65 0.31 o 1 5 0 220.87 210.03 0.86 o 2 5 0 190.05 192.38 0.82 o 3 5 0 20.12 23.28 0.53 o 4 5 0 25.32 22.65 0.53 o 5 5 0 23.29 23.66 0.55 o 6 5 0 9.71 9.51 0.43 o 7 5 0 2.45 2.37 0.30 o 8 5 0 3.69 4.16 0.43 o 0 6 0 3.42 4.44 0.35 o 1 6 0 64.62 66.32 0.57 o 2 6 0 15.94 17.02 0.50 o 3 6 0 102.58 102.29 1.06 o 4 6 0 33.22 32.33 0.68 o 5 6 0 129.34 129.17 1.29 o 6 6 0 61.17 61.66 0.96 o 7 6 0 18.29 18.06 0.63 o 1 7 0 177.57 179.48 1.46 o 2 7 0 70.00 69.07 0.96 o 3 7 0 93.10 97.85 1.16 o 4 7 0 117.47 114.47 1.29 o 5 7 0 5.12 3.71 0.45 o -9 1 1 37.91 40.02 0.58 o -8 1 1 122.29 118.38 1.82 o -7 1 1 4.04 3.34 0.20 o -6 1 1 84.56 91.09 0.95 o -5 1 1 23.03 25.09 0.51 o -4 1 1 87.55 85.16 2.16 o -3 1 1 273.46 279.77 5.17 o -2 1 1 63.39 62.90 0.35 o -1 1 1 1823.90 1804.60 27.49 o 0 1 1 1119.81 1149.26 5.07 o 1 1 1 601.46 603.71 1.94 o 2 1 1 1937.78 2007.60 6.18 o 3 1 1 208.38 212.77 0.86 o 4 1 1 180.41 188.03 0.86 o 5 1 1 190.38 190.52 3.82 o 6 1 1 5.86 6.81 0.25 o 7 1 1 26.17 26.41 0.40 o -9 2 1 17.04 16.57 0.32 o -8 2 1 196.48 194.13 4.38 o -7 2 1 150.63 147.39 2.67 o -6 2 1 73.05 71.42 0.68 o -5 2 1 631.90 605.93 1.27 o -4 2 1 525.86 516.65 8.02 o -3 2 1 11.09 12.27 0.20 o -2 2 1 316.60 332.64 2.26 o -1 2 1 772.54 807.29 2.50 o 0 2 1 109.68 105.05 1.40 o 1 2 1 19.07 21.25 0.33 o 2 2 1 1.12 1.25 0.38 o 3 2 1 49.87 50.71 0.48 o 4 2 1 0.70 1.29 0.15 o 5 2 1 135.52 137.09 0.88 o 6 2 1 202.28 201.04 1.13 o 7 2 1 40.08 38.38 0.55 o 8 2 1 46.02 44.06 0.63 o -10 3 1 36.65 34.74 0.81 o -9 3 1 104.09 106.96 3.14 o -8 3 1 304.00 300.30 4.46 o -7 3 1 11.96 10.42 0.40 o -6 3 1 90.64 90.43 0.83 o -5 3 1 9.94 10.15 0.19 o -4 3 1 137.65 130.66 0.73 o -3 3 1 158.15 157.02 0.59 o -2 3 1 231.44 221.75 0.87 o -1 3 1 2401.15 2405.29 7.33 o 0 3 1 1172.78 1239.28 12.18 o 1 3 1 822.27 850.22 5.45 o 2 3 1 3101.44 3065.19 33.79 o 3 3 1 591.56 580.86 2.38 o 4 3 1 198.87 206.26 1.16 o 5 3 1 443.70 434.57 1.77 o 6 3 1 81.09 82.11 0.83 o 7 3 1 19.73 20.10 0.50 o 8 3 1 17.30 18.06 0.53 o 9 3 1 14.40 14.21 0.36 o -10 4 1 20.67 21.38 0.68 o -9 4 1 0.59 0.55 0.20 o -8 4 1 212.73 210.83 1.51 o -7 4 1 339.74 337.60 1.84 o -6 4 1 23.68 22.80 0.53 o -5 4 1 893.52 873.09 2.75 o -4 4 1 1029.42 1002.77 3.68 o -3 4 1 11.99 14.52 1.77 o -2 4 1 696.54 683.06 1.45 o -1 4 1 854.87 837.69 3.15 o 0 4 1 2.65 3.90 0.39 o 1 4 1 131.43 134.47 1.68 o 2 4 1 23.01 22.86 0.40 o 3 4 1 216.92 211.43 1.26 o 4 4 1 0.11 0.63 0.18 o 5 4 1 380.38 381.51 1.82 o 6 4 1 363.42 344.74 1.82 o 7 4 1 15.38 14.93 0.50 o 8 4 1 152.33 144.20 1.29 o 9 4 1 165.19 167.88 1.46 o -9 5 1 24.36 26.22 0.49 o -8 5 1 75.21 74.47 1.01 o -7 5 1 10.15 9.46 0.45 o -6 5 1 2.25 2.40 0.28 o -5 5 1 14.76 15.99 0.48 o -4 5 1 3.49 3.23 0.30 o -3 5 1 7.94 7.07 0.39 o -2 5 1 135.12 128.85 1.77 o -1 5 1 482.48 488.86 1.34 o 0 5 1 239.93 249.35 2.37 o 1 5 1 227.86 235.62 1.46 o 2 5 1 816.48 821.10 11.08 o 3 5 1 248.02 242.02 1.49 o 4 5 1 9.15 10.04 0.43 o 5 5 1 78.67 79.31 0.96 o 6 5 1 94.28 96.36 1.08 o 7 5 1 9.96 9.68 0.48 o 8 5 1 2.12 2.45 0.35 o -7 6 1 93.55 91.95 1.16 o -6 6 1 5.09 4.01 0.43 o -5 6 1 192.21 189.04 1.51 o -4 6 1 284.55 283.46 1.79 o -3 6 1 23.90 26.08 0.58 o -2 6 1 100.78 105.69 0.79 o -1 6 1 264.10 264.44 1.45 o 0 6 1 14.92 13.58 0.73 o 1 6 1 7.25 8.14 0.29 o 2 6 1 16.09 16.22 0.50 o 3 6 1 39.34 38.16 0.71 o 4 6 1 20.49 21.51 0.61 o 5 6 1 157.45 154.34 1.41 o 6 6 1 72.24 68.27 1.01 o 7 6 1 0.00 0.61 0.33 o -5 7 1 15.20 15.43 0.61 o -4 7 1 11.62 11.30 0.53 o -3 7 1 40.16 41.61 0.81 o -2 7 1 21.72 21.31 0.63 o -1 7 1 25.28 23.47 0.48 o 0 7 1 20.20 17.14 0.95 o 1 7 1 37.31 36.31 0.76 o 2 7 1 81.94 81.18 1.06 o 3 7 1 19.28 18.33 0.63 o 4 7 1 0.10 0.05 0.30 o -8 0 2 491.35 474.36 1.66 o -7 0 2 437.24 418.86 1.49 o -6 0 2 455.35 441.50 1.46 o -5 0 2 613.77 656.62 1.79 o -4 0 2 81.14 103.75 0.58 o -3 0 2 2.92 4.74 0.15 o -2 0 2 68.90 66.68 0.38 o -1 0 2 1950.44 1949.10 7.11 o 0 0 2 21.52 22.17 0.18 o 2 0 2 3957.02 4073.56 13.67 o 3 0 2 1998.94 2051.66 6.38 o 4 0 2 6319.36 6436.55 16.22 o 5 0 2 143.45 141.78 0.68 o -9 1 2 4.06 4.29 0.30 o -8 1 2 124.34 114.38 0.64 o -7 1 2 9.60 9.56 0.17 o -6 1 2 2889.80 2899.55 34.44 o -5 1 2 1299.61 1276.61 13.60 o -4 1 2 188.90 179.91 1.59 o -3 1 2 5967.42 6094.67 55.14 o -2 1 2 831.18 844.60 1.95 o -1 1 2 3703.45 3798.76 25.07 o 0 1 2 535.09 512.99 2.22 o 1 1 2 1314.32 1259.22 14.64 o 2 1 2 2092.94 2228.29 6.58 o 3 1 2 12.59 12.74 0.25 o 4 1 2 29.19 30.54 0.38 o 5 1 2 98.88 99.44 0.68 o 6 1 2 0.89 0.33 0.15 o -10 2 2 125.50 130.60 0.80 o -9 2 2 278.31 284.76 3.11 o -8 2 2 208.52 205.51 3.29 o -7 2 2 74.59 70.45 0.92 o -6 2 2 37.17 32.41 0.99 o -5 2 2 446.86 459.22 7.89 o -4 2 2 462.17 486.02 9.05 o -3 2 2 15.16 19.11 0.67 o -2 2 2 31.90 35.17 1.42 o -1 2 2 118.94 131.21 2.26 o 0 2 2 16.97 24.81 10.02 o 1 2 2 6446.17 6546.96 12.17 o 2 2 2 849.91 857.52 20.09 o 3 2 2 627.03 659.85 1.92 o 4 2 2 2062.47 2095.67 5.80 o 5 2 2 40.39 41.33 0.53 o 6 2 2 32.61 32.94 0.50 o 7 2 2 34.83 33.11 0.55 o -11 3 2 20.99 22.80 0.63 o -10 3 2 0.43 0.44 0.19 o -9 3 2 10.15 10.85 0.66 o -8 3 2 32.77 31.35 0.41 o -7 3 2 4.22 3.78 0.23 o -6 3 2 701.64 694.14 2.32 o -5 3 2 483.29 483.77 1.49 o -4 3 2 24.71 28.50 0.45 o -3 3 2 1361.96 1354.61 7.16 o -2 3 2 237.01 220.65 3.49 o -1 3 2 344.61 342.61 5.67 o 0 3 2 51.26 52.55 1.10 o 1 3 2 146.29 146.34 1.30 o 2 3 2 295.65 296.54 30.07 o 3 3 2 14.50 15.21 0.38 o 4 3 2 39.53 37.50 0.55 o 5 3 2 39.83 44.49 0.63 o 6 3 2 28.54 29.43 0.55 o 7 3 2 101.96 105.67 1.01 o 8 3 2 119.72 115.60 1.08 o -10 4 2 6.05 6.15 0.32 o -9 4 2 0.85 0.26 0.18 o -8 4 2 19.88 21.56 0.57 o -7 4 2 24.21 23.46 0.69 o -6 4 2 107.52 104.71 1.01 o -4 4 2 612.31 600.57 1.40 o -3 4 2 62.69 65.59 0.62 o -2 4 2 221.92 211.74 2.02 o -1 4 2 109.69 105.84 1.08 o 0 4 2 0.39 1.03 0.18 o 1 4 2 246.74 264.83 4.26 o 2 4 2 0.84 4.34 2.23 o 3 4 2 27.34 27.94 0.50 o 4 4 2 38.74 40.50 0.63 o 5 4 2 20.88 20.88 0.50 o 6 4 2 110.68 109.22 1.06 o 7 4 2 25.18 25.12 0.61 o 8 4 2 16.10 14.48 0.53 o 9 4 2 63.45 64.31 0.96 o -9 5 2 15.09 14.38 0.40 o -8 5 2 10.34 10.26 0.43 o -7 5 2 0.03 0.05 0.23 o -6 5 2 15.41 14.75 0.48 o -5 5 2 12.40 12.13 0.43 o -4 5 2 7.12 7.46 0.29 o -3 5 2 0.02 0.09 0.13 o -2 5 2 138.58 132.39 0.71 o -1 5 2 94.77 91.32 1.61 o 0 5 2 155.55 150.18 2.00 o 1 5 2 24.88 24.63 0.43 o 2 5 2 188.47 174.44 1.26 o 3 5 2 100.49 101.45 1.01 o 4 5 2 4.95 3.73 0.35 o 5 5 2 24.71 21.31 0.58 o 6 5 2 46.54 47.97 0.81 o 7 5 2 0.57 0.50 0.30 o 8 5 2 0.69 0.78 0.33 o -7 6 2 34.70 33.59 0.76 o -6 6 2 109.24 107.00 1.21 o -5 6 2 26.37 26.58 0.66 o -4 6 2 188.13 177.82 1.41 o -3 6 2 18.36 18.47 0.72 o -2 6 2 124.99 121.43 0.98 o -1 6 2 70.00 72.67 0.91 o 0 6 2 12.78 14.01 0.87 o 1 6 2 7.46 5.98 0.40 o 2 6 2 55.04 57.42 0.83 o 3 6 2 0.27 0.30 0.25 o 4 6 2 27.58 26.93 0.66 o 5 6 2 88.75 87.74 1.11 o 6 6 2 24.23 24.11 0.68 o -5 7 2 111.39 114.11 1.29 o -4 7 2 5.71 5.85 0.48 o -3 7 2 99.46 104.51 1.19 o -2 7 2 279.16 275.57 1.24 o -1 7 2 18.75 18.92 0.42 o 0 7 2 212.17 210.83 1.59 o 1 7 2 62.77 64.03 0.96 o 2 7 2 94.21 95.18 1.16 o 3 7 2 73.44 74.80 1.08 o 4 7 2 2.62 2.42 0.38 o -10 1 3 76.58 74.77 0.83 o -9 1 3 49.69 48.62 0.63 o -8 1 3 43.92 42.58 1.32 o -7 1 3 380.49 383.89 2.34 o -6 1 3 99.95 99.43 1.23 o -5 1 3 155.73 173.32 3.08 o -4 1 3 402.07 426.40 6.83 o -3 1 3 0.03 0.16 0.10 o -2 1 3 225.92 246.92 1.60 o -1 1 3 21.39 22.97 0.33 o 0 1 3 407.03 416.97 2.12 o 1 1 3 395.17 398.68 3.00 o 2 1 3 57.24 57.54 0.28 o 3 1 3 659.98 679.09 1.84 o 4 1 3 172.33 175.55 0.88 o 5 1 3 58.63 57.32 0.55 o 6 1 3 157.22 154.31 0.91 o -11 2 3 12.05 12.76 0.48 o -10 2 3 5.85 7.25 0.28 o -9 2 3 0.25 0.10 0.14 o -8 2 3 0.01 0.18 0.12 o -7 2 3 45.73 41.97 0.81 o -6 2 3 134.99 139.58 3.46 o -5 2 3 33.32 30.56 0.74 o -4 2 3 712.92 716.72 12.33 o -3 2 3 776.10 808.08 13.45 o -2 2 3 1.01 1.44 0.14 o -1 2 3 470.65 491.60 5.96 o 0 2 3 1234.15 1268.38 10.82 o 1 2 3 290.17 292.26 0.78 o 2 2 3 94.89 87.46 0.63 o 3 2 3 298.49 302.90 1.26 o 4 2 3 12.51 16.09 0.35 o 5 2 3 9.88 8.93 0.33 o 6 2 3 0.16 -0.18 0.18 o 7 2 3 21.86 23.50 0.50 o -11 3 3 24.32 24.62 1.20 o -10 3 3 233.30 232.95 2.50 o -9 3 3 112.83 109.97 1.87 o -8 3 3 148.68 142.12 1.21 o -7 3 3 1014.88 1003.64 20.97 o -6 3 3 267.14 264.77 4.16 o -5 3 3 205.63 201.62 5.42 o -4 3 3 597.12 599.12 12.98 o -3 3 3 35.61 34.08 0.32 o -2 3 3 77.12 73.98 1.37 o -1 3 3 4.53 8.84 2.71 o 0 3 3 438.20 434.20 3.63 o 1 3 3 543.92 557.14 2.07 o 2 3 3 132.84 133.78 1.34 o 3 3 3 1452.43 1459.35 3.45 o 4 3 3 516.43 526.64 1.97 o 5 3 3 103.76 99.39 0.91 o 6 3 3 412.46 417.47 1.89 o 7 3 3 114.75 117.09 1.06 o -10 4 3 39.35 40.26 0.55 o -9 4 3 0.03 -0.13 0.16 o -8 4 3 19.48 20.34 0.61 o -7 4 3 36.55 35.28 1.63 o -6 4 3 275.52 277.19 3.15 o -5 4 3 1.31 5.95 3.85 o -4 4 3 952.91 934.36 1.83 o -3 4 3 1206.25 1188.24 19.59 o -2 4 3 9.93 12.82 2.86 o -1 4 3 879.14 865.64 2.24 o 0 4 3 1509.27 1528.37 11.52 o 1 4 3 128.07 131.41 4.69 o 3 4 3 263.04 271.91 1.49 o 4 4 3 7.34 7.46 0.35 o 5 4 3 16.78 15.26 0.48 o 6 4 3 30.91 30.79 0.63 o 7 4 3 74.20 71.67 0.93 o 8 4 3 2.65 2.82 0.35 o -9 5 3 27.53 29.13 0.69 o -8 5 3 45.04 42.58 1.83 o -7 5 3 336.75 342.08 9.55 o -6 5 3 113.82 116.41 4.44 o -5 5 3 5.22 5.57 0.35 o -4 5 3 76.06 76.58 0.59 o -3 5 3 56.04 56.57 1.46 o -2 5 3 53.87 50.68 0.46 o -1 5 3 13.69 11.94 0.52 o 0 5 3 35.90 33.83 0.44 o 1 5 3 47.37 50.46 0.71 o 2 5 3 50.70 53.59 0.76 o 3 5 3 427.79 426.90 2.07 o 4 5 3 188.65 186.47 1.41 o 5 5 3 16.79 19.67 0.55 o 6 5 3 110.81 115.88 1.21 o 7 5 3 75.82 80.25 1.08 o -8 6 3 3.10 3.04 0.35 o -7 6 3 3.53 3.31 0.27 o -6 6 3 59.21 59.92 2.77 o -5 6 3 3.78 3.51 0.40 o -4 6 3 265.05 259.30 1.69 o -3 6 3 274.47 271.91 1.14 o -2 6 3 0.85 0.78 0.25 o -1 6 3 158.17 170.49 3.53 o 0 6 3 366.76 366.75 1.94 o 1 6 3 58.33 53.87 0.81 o 2 6 3 37.15 43.00 0.76 o 3 6 3 55.37 55.83 0.86 o 4 6 3 1.81 1.99 0.33 o 5 6 3 0.49 0.38 0.30 o 6 6 3 31.90 30.87 0.76 o -5 7 3 8.31 8.92 0.39 o -4 7 3 0.01 -0.08 0.28 o -3 7 3 20.20 22.72 0.66 o -2 7 3 91.48 96.75 0.78 o -1 7 3 21.38 22.12 0.66 o 0 7 3 0.30 0.33 0.30 o 1 7 3 1.33 2.35 0.35 o 2 7 3 17.04 18.71 0.66 o 3 7 3 52.75 51.50 0.93 o -10 0 4 69.06 69.12 0.78 o -9 0 4 303.03 302.83 1.49 o -8 0 4 1348.38 1352.00 3.18 o -7 0 4 1101.55 1108.64 2.75 o -6 0 4 767.86 770.78 2.14 o -5 0 4 2688.65 2783.88 7.94 o -4 0 4 3259.75 3272.87 9.00 o -3 0 4 233.73 224.85 0.93 o -2 0 4 413.87 370.16 1.24 o -1 0 4 1326.30 1359.81 4.29 o 0 0 4 274.60 287.92 1.01 o 1 0 4 6.84 6.25 0.18 o 2 0 4 1536.14 1569.46 4.49 o 3 0 4 1315.39 1381.98 3.38 o 4 0 4 365.06 372.86 1.24 o -10 1 4 45.86 44.26 0.66 o -9 1 4 0.42 0.94 0.14 o -8 1 4 462.70 465.97 1.25 o -7 1 4 1.17 0.53 0.15 o -6 1 4 24.33 22.03 0.29 o -5 1 4 754.26 794.66 7.54 o -4 1 4 2224.58 2326.77 20.06 o -3 1 4 497.36 539.67 4.97 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