#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227870.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227870_Fobs loop_ _publ_author_name 'Khan, Hizbullah' 'Aziz, Muhammad' 'Neuhausen, Christine' 'Murtaza, Ghulam' 'Shaheen, Farkhanda' _publ_section_title ; [(Methylcarbamothioyl)disulfanyl]methyl N-methylcarbamodithioate ; _journal_coeditor_code OM2358 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2671 _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 101.226 _cell_angle_beta 96.850 _cell_angle_gamma 102.738 _cell_length_a 7.1880 _cell_length_b 7.8840 _cell_length_c 10.2188 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file om2358Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 135new in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.15 _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 2 0 0 5217.11 6907.13 1790.82 o 3 0 0 23.51 30.06 2.43 o 4 0 0 99.38 103.85 9.90 o 5 0 0 67.19 67.67 8.60 o 6 0 0 60.43 71.53 11.28 o 7 0 0 81.59 87.10 16.96 o 8 0 0 98.26 102.30 26.45 o -8 1 0 0.12 -0.29 1.62 o -7 1 0 115.37 125.36 25.97 o -6 1 0 235.54 249.20 30.35 o -5 1 0 994.77 1029.13 101.84 o -4 1 0 5.44 11.99 1.30 o -3 1 0 829.17 826.38 89.26 o -2 1 0 2482.85 2225.89 151.91 o 1 1 0 4177.87 5603.87 924.26 o 2 1 0 2562.84 3671.05 958.26 o 3 1 0 3185.31 3277.22 141.60 o 4 1 0 12.02 25.29 9.25 o 5 1 0 801.19 794.93 52.66 o 6 1 0 238.00 225.08 19.39 o 7 1 0 274.81 296.46 39.36 o 8 1 0 0.41 0.97 0.80 o -8 2 0 54.59 54.84 14.53 o -7 2 0 35.40 29.62 5.27 o -6 2 0 7.09 5.69 0.66 o -5 2 0 225.29 215.60 26.53 o -4 2 0 100.06 106.22 5.36 o -3 2 0 385.97 379.50 45.20 o -2 2 0 774.27 707.15 39.68 o -1 2 0 66.71 72.58 1.13 o 0 2 0 12578.50 13263.38 16.72 o 1 2 0 1337.41 1273.65 10.47 o 2 2 0 686.64 748.94 53.64 o 3 2 0 312.03 332.99 3.81 o 4 2 0 64.31 66.37 0.97 o 5 2 0 0.36 0.42 0.74 o 6 2 0 116.01 97.81 5.19 o 7 2 0 1.45 1.79 0.80 o -8 3 0 0.21 0.32 0.80 o -7 3 0 6.51 7.57 2.60 o -6 3 0 24.11 31.62 5.60 o -5 3 0 76.55 81.36 11.12 o -4 3 0 134.48 133.07 15.26 o -3 3 0 645.36 593.78 52.91 o -2 3 0 14.34 17.08 2.03 o -1 3 0 932.93 838.53 49.74 o 0 3 0 148.02 115.31 3.08 o 1 3 0 318.09 254.72 1.72 o 2 3 0 35.15 34.17 3.73 o 3 3 0 467.33 471.49 20.53 o 4 3 0 108.84 104.96 3.25 o 5 3 0 0.11 0.49 0.85 o 6 3 0 92.79 83.48 1.79 o 7 3 0 59.15 52.65 2.35 o -8 4 0 116.58 113.90 25.24 o -7 4 0 2.01 2.20 0.62 o -6 4 0 17.94 18.06 2.60 o -5 4 0 45.32 56.42 17.04 o -4 4 0 34.57 34.61 3.57 o -3 4 0 345.29 315.25 18.18 o -2 4 0 133.17 132.80 9.58 o -1 4 0 924.54 920.99 11.36 o 0 4 0 331.40 298.34 3.16 o 1 4 0 508.06 498.69 2.12 o 2 4 0 104.20 106.79 1.95 o 3 4 0 89.36 92.17 6.00 o 4 4 0 24.11 24.03 1.03 o 5 4 0 0.72 1.83 0.78 o 6 4 0 0.79 0.88 0.85 o -8 5 0 14.30 12.20 3.57 o -7 5 0 16.82 13.62 4.38 o -6 5 0 55.80 47.18 10.71 o -5 5 0 12.98 13.22 0.66 o -4 5 0 146.96 129.49 14.69 o -3 5 0 280.07 271.28 25.89 o -2 5 0 101.42 101.30 8.28 o -1 5 0 744.13 634.08 44.39 o 0 5 0 107.29 93.91 6.90 o 1 5 0 1.91 3.66 0.92 o 2 5 0 221.64 229.81 19.72 o 3 5 0 15.85 19.78 4.06 o 4 5 0 37.52 37.33 1.62 o 5 5 0 149.71 143.96 1.61 o 6 5 0 4.62 5.36 1.09 o -8 6 0 1.80 -0.16 0.81 o -7 6 0 0.41 1.14 0.46 o -6 6 0 230.54 213.24 40.74 o -5 6 0 75.01 78.59 9.58 o -4 6 0 154.18 159.86 18.58 o -3 6 0 2.88 2.42 0.66 o -2 6 0 1.11 1.38 0.80 o -1 6 0 292.00 310.81 18.26 o 0 6 0 527.12 486.06 32.38 o 1 6 0 29.39 30.59 0.92 o 2 6 0 19.64 17.05 2.11 o 3 6 0 10.40 11.43 2.52 o 4 6 0 11.89 12.09 1.15 o 5 6 0 9.45 9.78 1.71 o -7 7 0 17.61 14.49 3.33 o -6 7 0 102.35 98.09 17.85 o -5 7 0 82.48 81.59 9.58 o -4 7 0 0.85 1.46 0.46 o -3 7 0 127.09 121.51 16.80 o -2 7 0 16.32 14.61 0.57 o -1 7 0 0.01 0.07 0.56 o 0 7 0 24.72 26.53 2.76 o 1 7 0 7.11 7.87 1.05 o 2 7 0 102.51 115.13 8.52 o 3 7 0 3.40 3.73 1.09 o -6 8 0 90.30 83.46 15.99 o -5 8 0 182.19 179.94 33.19 o -4 8 0 186.76 185.84 18.91 o -3 8 0 40.14 42.42 3.08 o -2 8 0 96.64 95.34 14.04 o -1 8 0 18.33 16.59 1.38 o 0 8 0 2.20 1.87 0.69 o 1 8 0 0.20 0.24 0.85 o 2 8 0 31.16 39.45 3.16 o 3 8 0 0.26 0.49 1.49 o -5 9 0 36.21 29.65 4.71 o -4 9 0 32.07 33.23 4.38 o -3 9 0 132.84 140.74 15.09 o -2 9 0 4.28 4.89 0.80 o -1 9 0 37.51 41.56 5.19 o 0 9 0 3.22 3.86 0.90 o 1 9 0 11.39 12.07 0.97 o -1 -9 1 15.00 15.30 0.92 o 0 -9 1 15.78 15.75 0.89 o 1 -9 1 10.23 11.57 1.22 o 2 -9 1 1.02 1.11 0.66 o 3 -9 1 55.38 57.79 7.87 o 4 -9 1 0.35 -0.41 0.81 o 5 -9 1 1.63 1.74 0.73 o -3 -8 1 53.61 61.41 8.84 o -2 -8 1 12.83 12.95 0.90 o -1 -8 1 25.06 25.00 0.80 o 0 -8 1 32.34 31.35 2.27 o 1 -8 1 0.87 1.43 0.56 o 2 -8 1 1.53 2.08 0.56 o 3 -8 1 5.49 5.68 0.97 o 4 -8 1 63.54 64.90 7.14 o 5 -8 1 28.05 29.12 3.73 o 6 -8 1 76.24 63.65 12.90 o -4 -7 1 81.30 83.69 8.36 o -3 -7 1 0.01 0.17 0.85 o -2 -7 1 46.53 45.96 4.46 o -1 -7 1 16.73 17.08 0.81 o 0 -7 1 32.54 27.82 0.66 o 1 -7 1 1.71 2.11 1.30 o 2 -7 1 347.38 354.99 20.61 o 3 -7 1 2.50 1.70 0.66 o 4 -7 1 295.26 284.16 42.11 o 5 -7 1 1.30 0.78 0.62 o 6 -7 1 14.27 14.97 1.62 o 7 -7 1 0.16 0.37 1.22 o -5 -6 1 20.71 23.69 1.62 o -4 -6 1 26.55 33.09 4.95 o -3 -6 1 333.50 349.54 55.42 o -2 -6 1 29.22 33.59 2.84 o -1 -6 1 158.15 147.36 1.15 o 0 -6 1 98.51 92.54 1.62 o 1 -6 1 239.95 237.08 9.49 o 2 -6 1 137.41 130.03 5.36 o 3 -6 1 941.17 818.16 76.93 o 4 -6 1 49.95 57.53 15.01 o 5 -6 1 529.13 492.79 62.97 o 6 -6 1 71.37 66.67 8.36 o 7 -6 1 64.91 58.50 12.66 o 8 -6 1 51.92 51.19 11.36 o -6 -5 1 12.06 11.22 0.97 o -5 -5 1 71.35 75.07 3.00 o -4 -5 1 14.20 16.37 1.46 o -3 -5 1 1.56 2.03 0.80 o -2 -5 1 508.11 481.47 54.61 o -1 -5 1 3.45 3.79 0.74 o 0 -5 1 268.58 246.24 3.08 o 1 -5 1 143.33 130.72 10.06 o 2 -5 1 1274.65 1178.98 29.38 o 3 -5 1 566.96 509.67 30.27 o 4 -5 1 1117.69 1118.73 132.19 o 5 -5 1 0.89 1.69 0.66 o 6 -5 1 200.99 192.99 36.27 o 7 -5 1 26.46 28.62 6.57 o 8 -5 1 52.39 55.34 9.66 o -7 -4 1 16.94 15.89 1.05 o -6 -4 1 3.35 3.33 0.85 o -5 -4 1 56.43 55.60 1.01 o -4 -4 1 152.53 163.08 11.93 o -3 -4 1 115.58 124.15 13.71 o -2 -4 1 96.66 105.69 6.33 o -1 -4 1 0.25 0.37 0.74 o 0 -4 1 242.00 236.31 1.38 o 1 -4 1 661.50 638.62 1.78 o 2 -4 1 262.51 246.45 6.17 o 3 -4 1 1941.49 1865.60 171.06 o 4 -4 1 12.56 15.91 0.80 o 5 -4 1 2234.16 2144.05 316.39 o 6 -4 1 9.17 8.96 3.16 o 7 -4 1 95.96 105.02 6.00 o 8 -4 1 25.22 23.55 5.03 o -7 -3 1 28.93 25.37 1.62 o -6 -3 1 315.48 283.34 16.88 o -5 -3 1 23.25 24.31 1.05 o -4 -3 1 49.92 51.61 2.03 o -3 -3 1 101.26 139.19 15.58 o -2 -3 1 937.30 965.85 74.65 o -1 -3 1 57.14 60.48 1.22 o 0 -3 1 0.37 1.73 0.66 o 1 -3 1 7.31 8.22 1.22 o 2 -3 1 20.72 26.94 3.57 o 3 -3 1 1081.94 926.34 101.11 o 4 -3 1 137.36 127.73 17.28 o 5 -3 1 1.30 2.84 0.80 o 6 -3 1 456.68 430.47 54.45 o 7 -3 1 43.33 42.98 6.57 o 8 -3 1 107.73 119.74 27.83 o -8 -2 1 50.72 46.33 3.81 o -7 -2 1 0.94 0.47 0.74 o -6 -2 1 2.16 2.51 0.74 o -5 -2 1 315.63 307.13 1.43 o -4 -2 1 201.85 191.74 7.38 o -3 -2 1 297.02 308.76 9.09 o -2 -2 1 3.90 5.48 0.81 o -1 -2 1 364.33 310.31 9.41 o 0 -2 1 5972.90 12462.14 14.28 o 1 -2 1 153.88 148.90 13.06 o 2 -2 1 7.58 8.07 0.78 o 3 -2 1 4.13 6.73 0.66 o 4 -2 1 169.79 147.62 22.32 o 5 -2 1 670.71 624.14 102.16 o 6 -2 1 138.79 134.85 18.01 o 7 -2 1 11.36 13.91 0.80 o 8 -2 1 5.63 7.13 2.27 o -8 -1 1 10.73 15.94 4.87 o -7 -1 1 21.10 22.65 3.33 o -6 -1 1 89.99 93.70 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1 175.78 175.72 6.98 o 5 1 1 502.09 512.75 51.28 o 6 1 1 4.67 6.19 0.89 o 7 1 1 16.40 18.76 2.52 o 8 1 1 30.75 32.45 7.22 o -8 2 1 328.11 348.11 86.99 o -7 2 1 181.95 206.90 35.22 o -6 2 1 28.44 34.69 4.38 o -5 2 1 79.87 80.67 0.81 o -4 2 1 282.38 303.30 32.13 o -3 2 1 18.74 15.50 1.95 o -2 2 1 933.48 878.34 67.11 o -1 2 1 10933.61 12905.20 3412.77 o 0 2 1 6724.07 6422.21 177.47 o 1 2 1 1375.51 1258.96 115.07 o 2 2 1 497.32 484.43 19.80 o 3 2 1 199.40 198.02 9.17 o 4 2 1 195.87 192.98 1.48 o 5 2 1 89.80 82.07 1.09 o 6 2 1 5.81 5.86 0.80 o 7 2 1 1.90 1.38 0.80 o -8 3 1 87.05 92.42 14.85 o -7 3 1 31.22 30.41 7.95 o -6 3 1 1001.27 975.93 180.96 o -5 3 1 144.75 139.46 15.50 o -4 3 1 589.78 559.33 93.72 o -3 3 1 2819.56 2813.37 259.67 o -2 3 1 12.35 14.44 2.52 o -1 3 1 2299.87 2128.70 182.58 o 0 3 1 1414.97 1320.80 67.19 o 1 3 1 9.01 9.00 1.95 o 2 3 1 1238.50 1208.43 200.19 o 3 3 1 85.29 82.96 3.08 o 4 3 1 103.63 100.08 1.54 o 5 3 1 429.56 397.54 19.56 o 6 3 1 7.40 9.05 0.85 o 7 3 1 31.70 27.75 0.92 o -8 4 1 125.22 123.20 31.48 o -7 4 1 4.91 3.67 1.22 o -6 4 1 0.03 1.42 0.62 o -5 4 1 29.92 28.33 3.41 o -4 4 1 2.06 1.42 0.51 o -3 4 1 100.66 96.68 7.87 o -2 4 1 951.68 892.96 55.18 o -1 4 1 3852.82 3569.53 154.50 o 0 4 1 4974.01 4669.33 8.28 o 1 4 1 734.40 661.90 16.07 o 2 4 1 161.31 175.64 27.35 o 3 4 1 119.07 112.65 9.17 o 4 4 1 23.17 22.13 1.32 o 5 4 1 3.79 4.72 1.09 o 6 4 1 1.77 1.32 1.01 o -8 5 1 1.39 1.16 0.66 o -7 5 1 13.21 10.65 2.03 o -6 5 1 183.28 187.29 32.13 o -5 5 1 56.99 53.70 12.90 o -4 5 1 0.59 0.73 0.69 o -3 5 1 202.74 208.43 15.01 o -2 5 1 195.00 183.24 2.19 o -1 5 1 335.12 309.31 37.41 o 0 5 1 228.27 220.55 15.26 o 1 5 1 69.20 62.40 1.20 o 2 5 1 744.78 790.81 87.72 o -8 6 1 0.12 1.22 0.57 o -7 6 1 44.38 45.68 9.25 o -6 6 1 3.99 9.36 4.95 o -5 6 1 0.64 -0.37 0.74 o -4 6 1 74.11 79.18 9.01 o -3 6 1 0.65 2.76 0.57 o -2 6 1 112.89 104.89 14.53 o -1 6 1 0.02 2.80 1.38 o 0 6 1 676.54 624.55 68.89 o 1 6 1 1.48 2.22 0.85 o 2 6 1 0.77 2.03 1.03 o -7 7 1 11.19 9.58 2.11 o -6 7 1 0.61 -0.49 0.97 o -5 7 1 0.09 0.13 0.51 o -4 7 1 26.30 25.49 2.52 o -3 7 1 78.07 74.59 9.41 o -2 7 1 237.20 243.46 16.72 o -1 7 1 6.11 6.32 1.30 o 0 7 1 37.84 39.51 4.30 o 1 7 1 25.79 27.12 0.97 o 2 7 1 0.16 0.57 1.26 o -6 8 1 7.10 7.73 1.38 o -5 8 1 0.75 0.92 0.66 o -4 8 1 21.31 20.24 1.70 o -3 8 1 5.21 7.32 0.80 o -2 8 1 0.00 0.30 0.74 o -1 8 1 237.85 243.93 32.13 o 0 8 1 0.25 0.44 0.85 o 1 8 1 74.55 82.27 1.22 o 2 8 1 4.73 4.62 1.78 o -4 9 1 1.97 2.04 0.66 o -3 9 1 32.05 34.08 0.97 o -2 9 1 18.29 17.13 4.14 o -1 9 1 16.29 15.36 2.19 o 0 9 1 31.04 31.60 3.25 o -1 -9 2 28.54 31.58 0.92 o 0 -9 2 24.19 25.31 0.89 o 1 -9 2 2.40 2.11 1.14 o 2 -9 2 5.12 5.27 0.80 o 3 -9 2 9.77 10.26 1.46 o 4 -9 2 0.36 -0.18 0.66 o 5 -9 2 12.96 16.55 1.14 o -3 -8 2 46.88 51.24 3.16 o -2 -8 2 27.53 29.65 0.92 o -1 -8 2 4.36 4.22 0.74 o 0 -8 2 12.83 11.93 0.97 o 1 -8 2 27.42 27.76 1.54 o 2 -8 2 0.68 1.14 0.81 o 3 -8 2 3.27 3.18 0.74 o 4 -8 2 32.56 33.43 0.97 o 5 -8 2 26.72 22.20 4.63 o 6 -8 2 0.07 0.08 0.80 o -4 -7 2 0.82 1.62 0.80 o -3 -7 2 30.58 36.10 5.03 o -2 -7 2 58.33 63.24 5.19 o -1 -7 2 140.36 135.75 3.25 o 0 -7 2 19.92 20.37 0.80 o 1 -7 2 21.43 20.75 1.05 o 2 -7 2 163.66 171.32 9.33 o 3 -7 2 59.58 64.75 0.97 o 4 -7 2 10.17 11.14 1.54 o 5 -7 2 102.21 91.63 17.85 o 6 -7 2 20.52 24.08 3.90 o 7 -7 2 66.13 63.55 12.25 o -5 -6 2 19.14 20.70 0.97 o -4 -6 2 51.78 56.86 4.30 o -3 -6 2 51.59 55.99 1.30 o -2 -6 2 27.65 27.39 2.35 o -1 -6 2 40.31 42.53 0.92 o 0 -6 2 177.69 164.08 1.15 o 1 -6 2 39.87 34.94 1.14 o 2 -6 2 40.11 34.00 0.80 o 3 -6 2 157.91 156.06 10.63 o 4 -6 2 121.56 108.05 17.45 o 5 -6 2 539.21 483.16 89.83 o 6 -6 2 7.62 7.98 0.62 o 7 -6 2 16.14 19.15 3.08 o -6 -5 2 268.11 260.08 2.03 o -5 -5 2 109.81 107.33 3.90 o -4 -5 2 206.73 234.68 9.01 o -3 -5 2 43.71 39.01 2.92 o -2 -5 2 102.78 106.70 4.30 o -1 -5 2 3.73 4.16 0.80 o 0 -5 2 58.20 60.38 0.92 o 1 -5 2 59.38 53.56 0.92 o 2 -5 2 0.98 1.41 0.66 o 3 -5 2 339.40 326.34 12.58 o 4 -5 2 59.82 55.94 7.14 o 5 -5 2 391.71 375.17 44.22 o 6 -5 2 10.31 7.78 0.89 o 7 -5 2 364.49 355.17 64.92 o 8 -5 2 1.47 2.48 0.57 o -7 -4 2 73.12 65.06 3.81 o -6 -4 2 13.01 13.43 0.90 o -5 -4 2 313.17 323.50 13.23 o -4 -4 2 593.58 623.65 39.60 o -3 -4 2 248.90 255.91 7.38 o -2 -4 2 629.34 596.06 1.78 o -1 -4 2 772.88 738.61 13.88 o 0 -4 2 185.57 154.06 5.44 o 1 -4 2 784.90 736.31 13.06 o 2 -4 2 7.72 11.53 3.33 o 3 -4 2 54.63 51.43 7.38 o 4 -4 2 169.10 157.62 14.53 o 5 -4 2 276.25 247.79 43.90 o 6 -4 2 48.33 41.79 7.63 o 7 -4 2 84.92 81.42 18.10 o 8 -4 2 103.88 105.91 20.94 o -7 -3 2 1.08 1.22 0.80 o -6 -3 2 502.49 461.47 23.86 o -5 -3 2 10.19 9.49 0.80 o -4 -3 2 625.15 661.25 41.30 o -3 -3 2 705.83 766.41 60.29 o -2 -3 2 44.84 47.71 6.00 o -1 -3 2 406.83 355.42 28.56 o 0 -3 2 61.37 55.02 1.14 o 1 -3 2 662.50 618.19 14.44 o 2 -3 2 3314.90 3005.37 164.89 o 3 -3 2 893.58 832.45 102.08 o 4 -3 2 1175.10 1063.22 133.73 o 5 -3 2 3.50 4.53 0.81 o 6 -3 2 1.63 3.81 0.74 o 7 -3 2 42.23 38.56 8.84 o 8 -3 2 14.54 17.01 3.90 o -8 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