#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:44:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181190 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226974.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_2226974_Fobs loop_ _publ_author_name 'Cheon, Sanghun' 'Yang, Hojin' 'Park, Ki-Min' 'Kim, Tae Ho' 'Kim, Jineun' _publ_section_title ; Phosmet: O,O-dimethyl S-phthalimidomethyl phosphorodithioate ; _journal_coeditor_code JH2189 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2137 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.253 _cell_angle_beta 81.478 _cell_angle_gamma 83.961 _cell_length_a 8.3428 _cell_length_b 8.6014 _cell_length_c 10.2177 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7444 _cod_data_source_file jh2189Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JK128 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.60 _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 0 485.22 483.48 7.26 o 2 0 0 1199.84 1231.18 21.16 o 3 0 0 404.79 405.23 5.72 o 4 0 0 641.98 705.98 14.16 o 5 0 0 323.96 320.23 10.21 o 6 0 0 498.44 523.12 8.78 o 7 0 0 29.13 25.24 1.10 o 8 0 0 120.60 121.04 3.41 o 9 0 0 262.99 293.39 14.60 o 10 0 0 4.74 4.28 1.07 o 11 0 0 16.26 15.45 1.83 o -10 1 0 74.83 72.59 2.56 o -9 1 0 0.74 0.54 0.51 o -8 1 0 599.19 599.96 13.89 o -7 1 0 107.94 89.23 9.10 o -6 1 0 290.24 281.92 7.25 o -5 1 0 224.54 219.72 5.71 o -4 1 0 87.55 129.07 2.30 o -3 1 0 10526.87 9780.38 186.39 o -2 1 0 6561.81 6105.21 106.53 o -1 1 0 544.94 540.71 7.98 o 0 1 0 56.20 60.92 0.90 o 1 1 0 2638.42 2449.38 45.42 o 2 1 0 1094.19 1125.18 14.15 o 3 1 0 5773.89 5499.63 92.45 o 4 1 0 577.65 597.99 7.49 o 5 1 0 38.93 44.13 0.80 o 6 1 0 0.10 0.95 0.37 o 7 1 0 21.87 19.95 1.50 o 8 1 0 8.84 8.97 0.73 o 9 1 0 639.03 627.01 14.60 o 10 1 0 61.67 65.44 2.96 o 11 1 0 2.12 1.96 1.52 o -10 2 0 64.96 62.32 2.39 o -9 2 0 171.09 175.04 6.30 o -8 2 0 74.49 76.34 3.25 o -7 2 0 5.19 4.17 0.71 o -6 2 0 54.51 47.06 1.51 o -5 2 0 2982.87 3226.98 66.99 o -4 2 0 68.13 61.81 1.33 o -3 2 0 995.35 1112.70 15.48 o -2 2 0 207.26 203.55 3.34 o -1 2 0 1047.58 1114.70 14.14 o 0 2 0 2460.07 2314.69 31.62 o 1 2 0 3423.04 3285.34 48.86 o 2 2 0 54.75 58.23 1.11 o 3 2 0 169.60 180.53 2.04 o 4 2 0 171.53 135.86 3.21 o 5 2 0 133.59 162.34 2.62 o 6 2 0 1150.43 1158.67 17.18 o 7 2 0 8.62 13.24 0.78 o 8 2 0 94.21 94.72 2.81 o 9 2 0 7.74 7.57 1.12 o 10 2 0 27.69 28.55 2.47 o 11 2 0 77.25 71.36 4.17 o -10 3 0 2.14 2.64 0.91 o -9 3 0 395.22 400.10 12.91 o -8 3 0 545.48 522.39 16.26 o -7 3 0 56.79 57.13 2.64 o -6 3 0 562.98 561.12 17.08 o -5 3 0 20.50 14.22 0.44 o -4 3 0 124.20 119.51 2.07 o -3 3 0 0.14 0.53 0.32 o -2 3 0 609.96 592.85 7.52 o -1 3 0 125.11 125.21 1.58 o 0 3 0 1235.61 1301.62 16.99 o 1 3 0 16.07 15.14 0.57 o 2 3 0 999.60 1053.67 13.15 o 3 3 0 48.50 51.83 1.13 o 4 3 0 1908.99 1949.25 34.49 o 5 3 0 151.16 148.51 2.48 o 6 3 0 2.01 5.36 0.32 o 7 3 0 30.66 37.58 1.10 o 8 3 0 613.12 612.74 14.17 o 9 3 0 216.64 241.82 6.22 o 10 3 0 13.19 11.92 1.00 o -9 4 0 64.87 56.72 2.95 o -8 4 0 6.02 9.86 1.12 o -7 4 0 199.16 188.87 6.61 o -6 4 0 601.82 575.26 13.26 o -5 4 0 31.75 30.45 1.24 o -4 4 0 83.58 80.25 2.10 o -3 4 0 46.54 54.97 2.25 o -2 4 0 1.25 2.18 0.11 o -1 4 0 638.59 630.49 7.53 o 0 4 0 1877.70 1946.86 25.34 o 1 4 0 3279.40 3457.53 48.80 o 2 4 0 50.37 66.89 1.04 o 3 4 0 167.45 219.69 3.68 o 4 4 0 886.22 904.33 11.84 o 5 4 0 506.99 508.38 9.01 o 6 4 0 3.48 3.96 0.54 o 7 4 0 0.00 0.56 0.40 o 8 4 0 257.37 255.35 9.96 o 9 4 0 737.45 364.32 14.03 o 10 4 0 34.18 33.14 2.54 o -9 5 0 142.67 150.04 5.79 o -8 5 0 84.72 77.76 3.46 o -7 5 0 4.04 3.56 0.71 o -6 5 0 275.83 265.47 6.58 o -5 5 0 21.56 21.02 2.24 o -4 5 0 27.49 21.79 0.71 o -3 5 0 547.81 528.87 8.66 o -2 5 0 43.88 41.24 0.78 o -1 5 0 63.76 90.37 1.68 o 0 5 0 61.42 93.15 1.29 o 1 5 0 132.09 120.46 1.78 o 2 5 0 242.21 279.46 3.81 o 3 5 0 802.96 746.94 23.34 o 4 5 0 0.01 0.34 0.16 o 5 5 0 437.34 413.70 6.49 o 6 5 0 549.92 546.42 9.80 o 7 5 0 14.54 14.37 1.09 o 8 5 0 169.41 176.60 4.76 o 9 5 0 12.26 6.30 1.42 o 10 5 0 65.11 68.94 2.87 o -8 6 0 3.72 5.08 1.02 o -7 6 0 0.45 0.52 0.39 o -6 6 0 0.60 0.05 0.36 o -5 6 0 154.06 143.31 3.92 o -4 6 0 39.46 36.90 1.06 o -3 6 0 77.18 77.07 1.59 o -2 6 0 125.13 138.37 2.21 o -1 6 0 173.33 193.88 2.74 o 0 6 0 2881.40 3087.67 36.50 o 1 6 0 153.13 167.85 2.21 o 2 6 0 103.18 99.91 1.56 o 3 6 0 0.15 2.60 0.34 o 4 6 0 530.54 493.88 6.10 o 5 6 0 54.65 54.50 1.24 o 6 6 0 5.81 4.59 0.44 o 7 6 0 51.33 52.36 1.95 o 8 6 0 75.05 72.52 3.90 o 9 6 0 229.54 216.26 20.99 o -8 7 0 94.70 90.98 4.07 o -7 7 0 17.33 18.82 1.17 o -6 7 0 17.11 19.04 1.78 o -5 7 0 141.58 139.17 3.88 o -4 7 0 49.00 49.33 1.34 o -3 7 0 305.34 288.77 5.35 o -2 7 0 56.88 55.83 2.74 o -1 7 0 54.57 50.74 1.10 o 0 7 0 140.64 150.22 2.37 o 1 7 0 1302.08 1285.90 17.28 o 2 7 0 585.42 611.01 7.51 o 3 7 0 34.65 36.56 0.73 o 4 7 0 5.08 6.68 0.32 o 5 7 0 36.97 37.51 0.94 o 6 7 0 1.55 1.63 0.32 o 7 7 0 0.04 -0.27 0.39 o 8 7 0 0.57 0.69 0.48 o 9 7 0 214.66 194.02 26.02 o -7 8 0 1.48 1.04 0.56 o -6 8 0 143.11 138.33 4.05 o -5 8 0 81.66 82.42 3.86 o -4 8 0 2.27 1.70 0.46 o -3 8 0 3.02 2.96 0.26 o -2 8 0 23.86 23.10 0.73 o -1 8 0 184.95 185.06 3.16 o 0 8 0 1.68 3.35 0.36 o 1 8 0 2.87 2.32 0.50 o 2 8 0 235.20 241.73 3.71 o 3 8 0 442.61 410.25 6.56 o 4 8 0 1.90 0.68 0.25 o 5 8 0 19.61 24.38 0.82 o 6 8 0 39.53 35.77 1.56 o 7 8 0 0.25 0.34 0.41 o 8 8 0 35.17 39.61 1.83 o -5 9 0 88.97 87.40 2.88 o -4 9 0 0.32 0.19 0.41 o -3 9 0 33.96 34.39 0.92 o -2 9 0 93.42 90.01 2.10 o -1 9 0 143.88 150.40 2.71 o 0 9 0 303.84 297.00 4.92 o 1 9 0 14.51 13.88 0.78 o 2 9 0 24.14 30.55 0.90 o 3 9 0 119.55 125.73 2.36 o 4 9 0 58.89 58.46 1.35 o 5 9 0 2.00 2.00 0.57 o 6 9 0 31.45 32.81 1.02 o 7 9 0 22.64 20.63 1.15 o -4 10 0 3.64 3.52 0.66 o -3 10 0 2.13 1.02 0.81 o -2 10 0 16.52 15.57 0.69 o -1 10 0 63.70 61.52 1.83 o 0 10 0 257.82 266.03 4.50 o 1 10 0 136.73 137.54 2.59 o 2 10 0 88.64 90.28 1.90 o 3 10 0 1.71 1.47 0.31 o 4 10 0 127.11 130.25 2.32 o 5 10 0 22.93 20.55 0.97 o 6 10 0 0.22 -0.28 0.33 o -2 11 0 10.84 10.22 0.55 o -1 11 0 9.90 11.50 0.67 o 0 11 0 8.13 10.66 0.59 o 1 11 0 121.14 119.37 2.37 o 2 11 0 76.16 81.11 1.81 o 3 11 0 66.87 68.42 1.79 o 4 11 0 29.10 33.44 1.37 o -3 -11 1 25.66 29.01 0.99 o -2 -11 1 0.19 0.23 0.32 o -1 -11 1 6.53 5.94 0.51 o 0 -11 1 66.31 65.36 1.52 o 1 -11 1 2.30 2.56 0.40 o -6 -10 1 17.13 15.84 1.58 o -5 -10 1 37.54 36.64 1.07 o -4 -10 1 8.98 6.64 0.47 o -3 -10 1 227.37 236.39 4.12 o -2 -10 1 57.03 58.52 1.41 o -1 -10 1 42.92 46.21 1.19 o 0 -10 1 23.38 21.49 0.77 o 1 -10 1 11.68 13.22 0.69 o 2 -10 1 5.10 5.23 0.40 o 3 -10 1 33.34 29.76 1.39 o 4 -10 1 5.97 5.59 1.32 o -7 -9 1 1.76 2.06 0.33 o -6 -9 1 10.82 13.38 0.75 o -5 -9 1 18.22 16.42 0.72 o -4 -9 1 174.41 182.28 3.24 o -3 -9 1 27.13 24.29 0.73 o -2 -9 1 16.74 17.42 0.66 o -1 -9 1 222.36 220.33 3.80 o 0 -9 1 10.31 11.11 0.51 o 1 -9 1 2.64 1.70 0.31 o 2 -9 1 27.57 27.18 0.85 o 3 -9 1 11.61 10.49 0.97 o 4 -9 1 131.00 124.73 5.79 o 5 -9 1 5.48 6.24 0.78 o -8 -8 1 20.56 22.19 1.42 o -7 -8 1 0.03 0.10 0.45 o -6 -8 1 68.42 67.67 1.57 o -5 -8 1 0.45 0.37 0.27 o -4 -8 1 367.29 360.70 5.86 o -3 -8 1 1.87 2.07 0.30 o -2 -8 1 2.19 2.00 0.26 o -1 -8 1 26.06 21.00 1.06 o 0 -8 1 509.14 505.18 7.52 o 1 -8 1 193.83 184.92 3.42 o 2 -8 1 14.10 14.26 0.53 o 3 -8 1 4.76 5.17 0.51 o 4 -8 1 1.14 0.66 0.35 o 5 -8 1 270.56 268.75 6.87 o 6 -8 1 27.81 23.44 1.34 o 7 -8 1 3.29 4.51 0.71 o -9 -7 1 1.56 1.26 0.71 o -8 -7 1 58.02 63.11 2.32 o -7 -7 1 64.30 68.49 2.02 o -6 -7 1 32.79 35.84 0.98 o -5 -7 1 8.52 9.11 0.47 o -4 -7 1 242.38 217.24 3.51 o -3 -7 1 970.73 1014.78 18.24 o -2 -7 1 154.80 146.38 2.36 o -1 -7 1 96.59 100.80 1.62 o 0 -7 1 494.13 488.82 6.64 o 1 -7 1 149.38 156.77 2.53 o 2 -7 1 361.37 356.93 6.08 o 3 -7 1 52.09 49.52 1.47 o 4 -7 1 33.74 33.16 1.19 o 5 -7 1 289.69 269.55 6.80 o 6 -7 1 58.78 58.75 2.17 o 7 -7 1 8.71 9.99 0.95 o 8 -7 1 23.08 23.58 1.83 o -9 -6 1 122.90 128.49 6.20 o -8 -6 1 21.43 23.09 1.09 o -7 -6 1 11.05 10.50 0.73 o -6 -6 1 9.21 13.54 0.52 o -5 -6 1 37.02 38.12 0.92 o -4 -6 1 1059.73 1057.33 15.26 o -3 -6 1 167.60 172.47 2.55 o -2 -6 1 280.24 278.50 4.18 o -1 -6 1 162.64 158.58 2.32 o 0 -6 1 275.31 272.86 3.75 o 1 -6 1 110.80 117.76 1.75 o 2 -6 1 14.47 12.64 0.45 o 3 -6 1 184.09 174.86 3.88 o 4 -6 1 321.09 319.15 10.10 o 5 -6 1 302.74 294.95 6.41 o 6 -6 1 62.99 65.21 2.24 o 7 -6 1 57.86 52.48 2.03 o 8 -6 1 180.98 173.11 6.40 o -10 -5 1 0.36 0.36 0.65 o -9 -5 1 133.67 131.84 6.20 o -8 -5 1 21.44 22.61 1.40 o -7 -5 1 369.20 381.33 8.23 o -6 -5 1 42.79 47.88 1.29 o -5 -5 1 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47.33 o 6 -2 1 75.62 77.03 1.54 o 7 -2 1 176.40 193.55 6.51 o 8 -2 1 522.58 524.52 16.16 o 9 -2 1 340.52 336.87 10.98 o 10 -2 1 14.89 15.76 1.52 o -10 -1 1 133.33 130.11 3.95 o -9 -1 1 1.01 1.14 0.47 o -8 -1 1 52.67 45.25 4.45 o -7 -1 1 0.18 0.17 0.18 o -6 -1 1 264.82 242.84 3.55 o -5 -1 1 33.74 39.43 0.75 o -4 -1 1 1540.93 1648.26 22.41 o -3 -1 1 2533.04 2447.22 45.19 o -2 -1 1 138.02 119.53 1.75 o -1 -1 1 11.43 15.85 0.34 o 0 -1 1 4208.99 3819.51 61.54 o 1 -1 1 6061.87 5369.81 102.40 o 2 -1 1 4804.32 4379.58 77.00 o 3 -1 1 28.76 28.50 0.75 o 4 -1 1 915.66 1003.22 16.57 o 5 -1 1 1207.77 1074.37 32.35 o 6 -1 1 201.20 181.52 3.99 o 7 -1 1 10.75 6.51 0.81 o 9 -1 1 356.46 363.03 8.87 o 10 -1 1 13.10 12.66 1.00 o -10 0 1 180.92 176.82 6.10 o -9 0 1 233.97 228.99 5.98 o -8 0 1 24.09 22.64 1.20 o -7 0 1 133.82 149.43 3.26 o -6 0 1 82.25 70.13 1.66 o -5 0 1 7.08 4.99 0.23 o -4 0 1 50.78 53.37 0.88 o -3 0 1 3673.04 3556.96 62.09 o -2 0 1 4136.13 3787.27 44.01 o -1 0 1 2.68 2.75 0.20 o 0 0 1 148.95 152.65 2.82 o 1 0 1 23.38 24.36 0.73 o 2 0 1 4569.20 4126.84 69.67 o 3 0 1 2184.82 2098.37 81.34 o 4 0 1 105.58 109.51 2.05 o 5 0 1 436.41 487.14 18.07 o 6 0 1 357.75 332.17 9.96 o 7 0 1 106.11 101.45 3.66 o 8 0 1 446.49 444.94 10.43 o 9 0 1 49.92 45.98 3.15 o 10 0 1 62.78 64.08 2.34 o 11 0 1 33.60 30.60 2.59 o -10 1 1 0.37 0.46 0.50 o -9 1 1 628.92 623.46 14.60 o -8 1 1 28.41 25.34 2.68 o -7 1 1 0.89 1.16 0.25 o -6 1 1 2.39 0.84 0.22 o -5 1 1 67.05 55.72 1.44 o -4 1 1 300.84 268.90 4.79 o -3 1 1 318.36 325.48 8.79 o -2 1 1 896.40 962.67 14.13 o -1 1 1 9738.63 8452.97 227.90 o 0 1 1 5221.77 4750.27 64.50 o 1 1 1 139.64 164.64 2.95 o 2 1 1 260.97 252.26 3.94 o 3 1 1 412.11 426.25 6.17 o 4 1 1 39.11 39.93 1.38 o 5 1 1 377.67 381.86 7.25 o 6 1 1 135.86 129.63 3.57 o 7 1 1 6.78 7.87 0.71 o 8 1 1 16.51 20.47 0.88 o 9 1 1 280.69 291.39 6.05 o 10 1 1 5.41 4.14 0.54 o 11 1 1 36.66 39.41 1.81 o -10 2 1 11.99 12.74 1.07 o -9 2 1 69.64 71.80 2.53 o -8 2 1 103.80 105.82 4.17 o -7 2 1 5.73 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7.18 o 0 1 12 78.53 73.26 1.79 o 1 1 12 10.88 12.37 1.17 o 2 1 12 41.97 50.49 3.10 o 3 1 12 94.53 85.90 2.85 o 4 1 12 9.87 9.74 0.88 o 5 1 12 7.48 7.76 0.81 o 6 1 12 8.81 9.44 0.90 o -3 2 12 0.60 0.64 0.36 o -2 2 12 14.22 15.26 0.72 o -1 2 12 34.34 38.34 1.54 o 0 2 12 79.45 72.96 1.81 o 1 2 12 97.32 93.60 3.00 o 2 2 12 29.25 29.40 1.49 o 3 2 12 46.07 45.09 1.90 o 4 2 12 0.32 0.71 0.43 o 5 2 12 14.27 14.61 1.10 o 6 2 12 4.85 5.56 0.75 o -3 3 12 6.85 8.49 0.82 o -2 3 12 15.65 16.18 0.73 o -1 3 12 19.27 19.59 0.92 o 0 3 12 0.14 -0.11 0.33 o 1 3 12 0.46 0.28 0.49 o 2 3 12 38.15 38.32 1.71 o 3 3 12 13.92 12.68 0.98 o 4 3 12 21.60 26.06 1.43 o 5 3 12 0.31 0.25 0.41 o 6 3 12 2.05 2.04 0.61 o -2 4 12 6.15 7.05 0.55 o -1 4 12 100.36 105.52 2.52 o 0 4 12 35.43 36.16 1.20 o 1 4 12 9.80 10.17 0.89 o 2 4 12 74.31 87.15 2.89 o 3 4 12 10.10 10.64 1.12 o 4 4 12 37.55 39.81 2.29 o 5 4 12 8.26 10.51 0.95 o 6 4 12 0.30 0.00 0.81 o -1 5 12 62.16 69.07 2.20 o 0 5 12 27.22 27.30 1.07 o 1 5 12 45.77 44.76 1.13 o 2 5 12 52.36 60.18 2.06 o 3 5 12 55.85 60.03 2.29 o 4 5 12 7.02 7.71 1.12 o 5 5 12 0.16 0.16 0.71 o 1 6 12 32.99 35.27 1.14 o 2 6 12 62.77 68.23 2.42 o 3 6 12 0.34 1.12 0.91 o 0 -2 13 24.36 27.69 2.90 o 1 -2 13 3.13 1.93 0.63 o 2 -2 13 0.84 0.72 0.54 o 3 -2 13 5.90 7.75 1.07 o -1 -1 13 40.44 41.34 1.30 o 0 -1 13 25.48 27.86 1.56 o 1 -1 13 17.66 21.64 1.73 o 2 -1 13 9.90 12.33 1.07 o 3 -1 13 0.12 -0.03 0.52 o 4 -1 13 26.10 26.55 3.05 o -1 0 13 79.12 90.22 2.71 o 0 0 13 53.35 53.91 2.15 o 1 0 13 19.03 21.55 1.34 o 2 0 13 0.03 -0.07 0.44 o 3 0 13 27.85 30.80 3.51 o 4 0 13 55.25 64.90 2.50 o -1 1 13 2.32 1.14 0.55 o 0 1 13 25.77 27.59 0.94 o 1 1 13 0.13 0.60 0.44 o 2 1 13 16.46 17.20 1.20 o 3 1 13 0.25 0.45 0.51 o 4 1 13 0.33 -0.20 0.43 o -1 2 13 152.64 159.72 4.24 o 0 2 13 93.69 98.31 2.40 o 1 2 13 0.67 0.37 0.52 o 2 2 13 24.64 24.72 1.42 o 3 2 13 3.36 3.48 0.66 o 4 2 13 16.36 16.77 1.20 o 0 3 13 13.39 14.39 0.90 o 1 3 13 31.56 31.11 2.39 o 2 3 13 12.28 12.63 1.27 o 3 3 13 5.61 5.65 0.81 o 4 3 13 67.93 77.13 4.63 o 1 4 13 4.08 3.07 0.66 o 2 4 13 61.44 69.38 4.12 o 3 4 13 0.16 0.28 0.51 o