#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215826.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_2215826_Fobs loop_ _publ_author_name 'Klap\"otke, Thomas M.' 'Sproll, Stefan M.' _publ_section_title ; 2-Methylthiosemicarbazide ; _journal_coeditor_code BV2072 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4270 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.508 _cell_angle_gamma 90.000 _cell_length_a 8.6071 _cell_length_b 5.9337 _cell_length_c 9.7415 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file bv2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' n-methylthiosemicarbazide in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 184.22 205.81 2.14 o 4 0 0 1604.03 1794.35 7.25 o 6 0 0 319.74 288.90 6.92 o 8 0 0 539.73 547.16 9.79 o 10 0 0 281.76 285.20 9.77 o 2 1 0 668.97 691.64 6.49 o 3 1 0 130.78 134.77 2.41 o 4 1 0 29.23 21.15 1.06 o 5 1 0 54.83 44.64 1.56 o 6 1 0 250.55 249.26 4.48 o 7 1 0 171.56 164.79 2.98 o 8 1 0 0.29 1.27 0.82 o 9 1 0 337.60 335.59 5.97 o 10 1 0 30.74 25.41 2.91 o 0 2 0 82.49 89.69 1.99 o 1 2 0 30.86 35.96 0.92 o 2 2 0 13.80 12.01 0.62 o 3 2 0 3988.09 4297.25 37.16 o 4 2 0 5.97 6.68 0.51 o 5 2 0 556.66 550.22 5.25 o 6 2 0 42.55 40.17 1.75 o 7 2 0 1101.06 1159.32 7.95 o 8 2 0 36.98 34.50 2.68 o 9 2 0 13.91 13.78 1.56 o 1 3 0 110.24 115.74 3.02 o 2 3 0 982.80 1108.52 12.53 o 3 3 0 110.58 126.20 1.85 o 4 3 0 379.61 365.98 3.56 o 5 3 0 93.34 87.06 2.11 o 6 3 0 639.78 661.31 6.11 o 7 3 0 31.64 30.12 2.14 o 8 3 0 0.22 1.99 0.80 o 9 3 0 2.93 3.47 1.06 o 0 4 0 2511.55 2541.29 39.61 o 1 4 0 0.60 1.36 0.46 o 2 4 0 133.30 119.89 2.53 o 3 4 0 116.76 103.56 2.27 o 4 4 0 151.03 131.12 3.26 o 5 4 0 94.82 89.95 2.60 o 6 4 0 48.28 46.39 2.35 o 7 4 0 12.46 11.57 1.48 o 8 4 0 155.46 160.17 4.48 o 1 5 0 592.10 591.44 19.94 o 2 5 0 4.43 3.21 0.93 o 3 5 0 112.14 104.53 3.97 o 4 5 0 39.04 27.51 1.80 o 5 5 0 19.69 23.76 1.59 o 6 5 0 6.28 7.66 1.06 o 7 5 0 130.90 138.97 5.93 o 0 6 0 20.69 15.76 2.34 o 1 6 0 59.14 53.52 2.60 o 2 6 0 66.11 67.64 4.16 o 3 6 0 53.43 56.82 2.60 o 4 6 0 15.73 11.29 1.80 o 5 6 0 44.12 39.25 2.53 o 1 7 0 15.83 16.57 1.71 o 2 7 0 74.15 75.67 3.77 o -9 0 1 153.49 145.56 7.92 o -7 0 1 157.07 154.28 5.21 o -5 0 1 1117.31 1215.15 19.40 o -3 0 1 5716.54 5937.56 152.94 o 3 0 1 1945.32 2114.60 12.93 o 5 0 1 652.01 592.98 8.36 o 7 0 1 96.82 97.13 4.50 o 9 0 1 45.96 43.04 3.69 o -10 1 1 12.99 15.54 1.90 o -9 1 1 37.85 36.22 2.48 o -8 1 1 151.24 132.85 4.62 o -7 1 1 85.05 82.23 2.85 o -6 1 1 195.33 190.08 2.97 o -5 1 1 352.86 359.03 3.74 o -4 1 1 425.10 435.88 5.38 o -3 1 1 221.47 225.65 2.87 o -2 1 1 59.06 76.15 1.24 o -1 1 1 1083.90 1057.50 7.84 o 1 1 1 275.30 313.69 4.23 o 2 1 1 474.34 503.44 7.93 o 3 1 1 79.78 67.44 1.80 o 4 1 1 622.86 618.77 11.95 o 5 1 1 117.70 123.40 2.01 o 6 1 1 33.97 32.88 1.57 o 7 1 1 73.51 72.20 2.15 o 8 1 1 4.71 5.31 1.18 o 9 1 1 23.91 22.02 2.13 o 10 1 1 100.89 98.06 3.75 o -9 2 1 12.38 10.48 1.40 o -8 2 1 232.54 230.10 3.95 o -7 2 1 31.78 28.80 1.80 o -6 2 1 1396.92 1490.12 17.43 o -5 2 1 2.66 1.67 0.31 o -4 2 1 128.97 129.40 2.21 o -3 2 1 221.75 226.84 1.92 o -2 2 1 2.77 1.88 0.37 o -1 2 1 9.69 8.67 0.66 o 0 2 1 2353.69 2528.15 45.09 o 1 2 1 114.12 127.40 3.18 o 2 2 1 2577.66 2763.08 28.75 o 3 2 1 17.49 15.53 0.70 o 4 2 1 12.41 10.17 0.67 o 5 2 1 161.20 145.39 4.50 o 6 2 1 32.86 27.76 1.62 o 7 2 1 0.01 1.11 0.66 o 8 2 1 111.54 116.18 4.79 o 9 2 1 0.91 2.24 1.00 o -9 3 1 207.16 217.42 9.24 o -8 3 1 134.59 126.13 4.43 o -7 3 1 307.72 309.21 4.38 o -6 3 1 0.79 1.36 0.61 o -5 3 1 219.42 212.26 3.35 o -4 3 1 55.85 54.38 1.31 o -3 3 1 89.39 84.53 1.50 o -2 3 1 8.64 14.88 0.86 o -1 3 1 446.19 434.53 6.45 o 0 3 1 68.87 63.95 1.12 o 1 3 1 588.32 610.45 14.37 o 2 3 1 373.84 424.93 7.32 o 3 3 1 305.76 323.83 3.52 o 4 3 1 99.17 92.71 1.53 o 5 3 1 123.35 117.33 2.42 o 6 3 1 312.40 305.46 8.37 o 7 3 1 128.81 123.50 4.98 o 8 3 1 2.12 4.25 0.84 o 9 3 1 186.46 196.78 4.85 o -8 4 1 32.15 29.71 3.62 o -7 4 1 3.42 3.87 1.27 o -6 4 1 46.37 42.74 2.34 o -5 4 1 382.63 377.72 4.79 o -4 4 1 8.15 7.48 0.84 o -3 4 1 374.60 361.77 6.55 o -2 4 1 85.95 86.54 2.07 o -1 4 1 116.33 112.89 2.94 o 0 4 1 379.70 357.19 7.74 o 1 4 1 103.45 100.22 3.29 o 2 4 1 64.04 55.59 1.57 o 3 4 1 415.89 433.73 8.08 o 4 4 1 6.21 6.94 0.75 o 5 4 1 73.21 78.78 2.09 o 6 4 1 49.52 42.45 2.75 o 7 4 1 52.48 50.04 2.55 o 8 4 1 231.88 238.82 5.80 o -7 5 1 8.22 11.72 1.60 o -6 5 1 141.24 132.23 3.76 o -5 5 1 35.99 24.79 2.00 o -4 5 1 474.04 469.51 14.50 o -3 5 1 25.69 24.59 1.43 o -2 5 1 231.77 230.54 6.33 o -1 5 1 847.21 857.73 23.02 o 0 5 1 45.71 41.07 2.15 o 1 5 1 0.88 1.31 0.76 o 2 5 1 175.19 172.17 5.12 o 3 5 1 243.58 225.47 4.86 o 4 5 1 321.20 325.64 9.72 o 5 5 1 1.81 3.02 0.84 o 6 5 1 182.06 181.60 4.53 o 7 5 1 2.98 4.37 0.89 o -5 6 1 37.65 40.51 2.59 o -4 6 1 1.61 2.60 1.13 o -3 6 1 147.53 147.99 8.68 o -2 6 1 7.57 6.17 1.24 o -1 6 1 13.08 15.51 2.53 o 0 6 1 5.26 3.24 1.20 o 1 6 1 108.19 105.63 3.25 o 2 6 1 67.02 61.69 2.73 o 3 6 1 107.78 104.82 3.30 o 4 6 1 1.98 2.77 1.05 o 5 6 1 201.15 194.54 6.35 o -2 7 1 43.63 46.41 2.80 o -1 7 1 134.54 129.97 4.00 o 0 7 1 5.40 4.07 1.11 o 1 7 1 213.23 209.28 8.99 o 2 7 1 150.99 164.57 5.33 o -10 0 2 253.67 260.93 7.88 o -8 0 2 374.01 388.01 12.77 o -6 0 2 147.19 109.21 4.21 o -4 0 2 585.35 596.09 8.07 o -2 0 2 6568.47 6756.27 156.91 o 2 0 2 6960.21 6930.38 102.42 o 4 0 2 107.03 129.96 2.57 o 6 0 2 27.30 22.25 1.62 o 8 0 2 652.09 647.10 24.61 o -10 1 2 1.95 3.49 1.17 o -9 1 2 106.72 102.85 3.53 o -8 1 2 12.40 10.12 1.48 o -7 1 2 83.39 81.63 2.50 o -6 1 2 5.10 3.09 0.80 o -5 1 2 20.88 15.44 0.70 o -4 1 2 73.10 63.24 1.22 o -3 1 2 118.01 114.19 1.49 o -2 1 2 38.02 43.00 0.94 o -1 1 2 3076.19 3244.98 33.74 o 0 1 2 1969.39 1888.42 28.25 o 1 1 2 274.62 310.66 9.40 o 2 1 2 182.05 179.44 2.95 o 3 1 2 166.58 158.32 3.30 o 4 1 2 873.10 870.58 15.06 o 5 1 2 20.80 16.31 0.79 o 6 1 2 195.20 199.56 2.74 o 7 1 2 691.93 674.94 15.05 o 8 1 2 0.03 0.97 0.75 o 9 1 2 94.42 93.56 4.62 o -10 2 2 17.42 20.29 2.38 o -9 2 2 0.06 1.50 0.85 o -8 2 2 5.22 4.80 0.96 o -7 2 2 72.17 65.85 2.23 o -6 2 2 102.52 105.82 2.51 o -5 2 2 703.32 715.12 6.06 o -4 2 2 24.92 27.14 1.01 o -3 2 2 1781.28 1911.93 24.72 o -2 2 2 1.29 1.67 0.29 o -1 2 2 1354.18 1348.27 35.86 o 0 2 2 74.13 76.08 1.72 o 1 2 2 1046.65 1147.33 21.24 o 2 2 2 152.38 143.92 1.68 o 3 2 2 18.03 10.84 0.69 o 4 2 2 34.44 36.11 1.24 o 5 2 2 2427.43 2601.83 22.07 o 6 2 2 11.34 8.96 0.99 o 7 2 2 80.11 75.03 2.09 o 8 2 2 60.27 55.44 2.79 o 9 2 2 50.54 51.00 2.80 o -9 3 2 4.60 4.65 1.14 o -8 3 2 10.66 10.67 1.25 o -7 3 2 210.15 212.10 3.70 o -6 3 2 48.23 47.08 2.13 o -5 3 2 5.91 5.88 0.68 o -4 3 2 855.26 911.59 9.18 o -3 3 2 366.48 382.00 7.39 o -2 3 2 337.37 338.62 5.76 o -1 3 2 25.32 23.25 0.96 o 0 3 2 2.34 5.09 0.46 o 1 3 2 5.66 11.40 0.72 o 2 3 2 261.18 247.36 5.89 o 3 3 2 25.13 23.50 1.14 o 4 3 2 932.67 948.42 11.27 o 5 3 2 24.83 23.72 1.27 o 6 3 2 361.41 365.90 4.71 o 7 3 2 217.54 199.89 4.99 o 8 3 2 41.53 40.66 2.08 o -8 4 2 130.92 131.84 6.44 o -7 4 2 29.40 29.32 2.15 o -6 4 2 8.17 8.45 1.32 o -5 4 2 57.42 50.93 2.07 o -4 4 2 88.14 80.89 2.64 o -3 4 2 153.86 159.59 2.55 o -2 4 2 748.12 797.58 14.46 o -1 4 2 50.76 42.58 1.47 o 0 4 2 301.81 289.92 5.16 o 1 4 2 28.11 24.05 1.20 o 2 4 2 468.72 447.08 5.57 o 3 4 2 148.88 142.56 2.61 o 4 4 2 95.96 77.97 2.09 o 5 4 2 103.47 102.91 2.24 o 6 4 2 44.10 41.39 1.92 o 7 4 2 9.45 7.55 1.16 o 8 4 2 140.64 146.54 3.87 o -7 5 2 182.97 189.67 7.79 o -6 5 2 1.35 2.14 0.85 o -5 5 2 60.52 55.99 2.52 o -4 5 2 185.28 173.64 4.23 o -3 5 2 13.03 14.20 1.20 o -2 5 2 0.21 1.19 0.44 o -1 5 2 440.64 445.85 10.96 o 0 5 2 565.78 583.41 13.96 o 1 5 2 429.86 439.73 12.57 o 2 5 2 34.85 28.61 1.68 o 3 5 2 211.44 200.14 3.59 o 4 5 2 16.84 10.44 1.12 o 5 5 2 0.01 1.71 0.68 o 6 5 2 0.01 2.34 0.89 o -5 6 2 32.05 37.41 2.44 o -4 6 2 4.32 5.78 1.31 o -3 6 2 61.89 66.01 4.63 o -2 6 2 6.44 4.63 0.94 o -1 6 2 0.62 1.40 0.73 o 0 6 2 182.43 195.75 4.28 o 1 6 2 11.13 10.55 1.40 o 2 6 2 91.74 90.51 4.71 o 3 6 2 26.75 24.65 2.30 o 4 6 2 2.95 3.32 0.95 o 5 6 2 103.82 95.42 3.61 o -1 7 2 33.59 33.95 2.32 o 0 7 2 14.49 13.06 1.59 o 1 7 2 65.46 63.74 3.60 o -9 0 3 159.21 156.57 6.04 o -7 0 3 2.04 2.79 0.91 o -5 0 3 2113.04 2217.95 85.44 o -3 0 3 640.76 646.43 9.44 o -1 0 3 15557.01 14705.04 419.81 o 1 0 3 200.68 202.12 6.60 o 3 0 3 59.79 76.30 2.54 o 5 0 3 511.56 483.41 6.39 o 7 0 3 321.40 308.61 7.61 o 9 0 3 23.63 17.98 2.82 o -10 1 3 186.11 189.53 4.82 o -9 1 3 28.79 30.62 2.23 o -8 1 3 5.08 3.70 0.76 o -7 1 3 342.75 345.57 5.60 o -6 1 3 85.52 84.31 1.59 o -5 1 3 34.51 32.94 1.09 o -4 1 3 649.50 673.21 3.87 o -3 1 3 59.25 60.17 1.29 o -2 1 3 578.33 602.88 4.29 o -1 1 3 803.25 779.48 9.95 o 0 1 3 246.36 236.22 5.53 o 1 1 3 542.20 562.80 7.32 o 2 1 3 480.27 472.77 5.45 o 3 1 3 32.22 28.47 1.06 o 4 1 3 391.39 366.32 5.36 o 5 1 3 1.73 1.89 0.37 o 6 1 3 280.45 285.93 3.99 o 7 1 3 47.68 45.96 2.59 o 8 1 3 98.25 86.30 3.43 o 9 1 3 128.42 116.70 4.02 o -9 2 3 4.34 5.62 1.14 o -8 2 3 1145.09 1254.69 21.49 o -7 2 3 1.21 1.58 0.61 o -6 2 3 317.87 337.01 4.14 o -5 2 3 57.46 57.40 1.47 o -4 2 3 878.46 928.81 7.69 o -3 2 3 57.75 56.18 1.23 o -2 2 3 133.30 118.08 1.33 o -1 2 3 2.29 2.80 0.43 o 0 2 3 693.16 705.72 17.03 o 1 2 3 104.42 115.55 2.57 o 2 2 3 2554.77 2643.52 45.18 o 3 2 3 118.94 112.84 1.73 o 4 2 3 79.43 68.66 1.59 o 5 2 3 122.25 117.48 2.09 o 6 2 3 221.42 197.61 6.06 o 7 2 3 15.47 13.40 1.25 o 8 2 3 179.56 181.93 4.59 o 9 2 3 8.58 5.25 1.35 o -9 3 3 72.76 78.10 3.86 o -8 3 3 0.00 2.27 0.97 o -7 3 3 620.28 646.10 10.05 o -6 3 3 65.43 59.56 1.99 o -5 3 3 49.04 47.94 1.44 o -4 3 3 0.98 0.93 0.32 o -3 3 3 11.57 13.32 0.63 o -2 3 3 12.89 11.28 0.73 o -1 3 3 567.78 575.29 7.80 o 0 3 3 98.70 108.43 3.18 o 1 3 3 1247.17 1369.16 21.12 o 2 3 3 359.45 373.16 3.92 o 3 3 3 140.31 121.23 1.95 o 4 3 3 75.74 69.41 1.46 o 5 3 3 53.92 46.04 1.61 o 6 3 3 88.52 86.33 2.28 o 7 3 3 179.44 180.01 3.36 o 8 3 3 0.07 2.28 0.82 o -8 4 3 6.20 7.57 1.32 o -7 4 3 8.38 6.90 1.29 o -6 4 3 36.33 37.52 2.53 o -5 4 3 341.03 331.99 4.78 o -4 4 3 0.16 1.26 0.49 o -3 4 3 212.17 217.34 3.40 o -2 4 3 267.37 275.65 6.15 o -1 4 3 1257.72 1307.10 34.02 o 0 4 3 110.98 101.02 2.25 o 1 4 3 0.46 2.09 0.63 o 2 4 3 148.19 129.13 2.61 o 3 4 3 0.81 2.80 0.57 o 4 4 3 0.02 1.19 0.57 o 5 4 3 115.49 119.80 3.08 o 6 4 3 177.55 182.43 3.28 o 7 4 3 103.08 103.67 2.50 o -7 5 3 0.96 3.05 1.04 o -6 5 3 67.19 65.45 3.60 o -5 5 3 39.21 30.31 1.76 o -4 5 3 303.83 312.60 5.70 o -3 5 3 18.62 15.72 1.20 o -2 5 3 428.06 444.70 7.72 o -1 5 3 0.16 1.33 0.41 o 0 5 3 85.76 78.35 2.44 o 1 5 3 20.39 19.17 1.95 o 2 5 3 33.68 33.38 1.73 o 3 5 3 3.39 3.11 0.82 o 4 5 3 208.12 220.47 4.15 o 5 5 3 2.17 3.21 0.74 o 6 5 3 151.58 156.54 3.73 o -5 6 3 46.38 45.48 3.78 o -4 6 3 7.43 10.42 1.61 o -3 6 3 120.31 128.27 3.59 o -2 6 3 6.08 7.09 1.18 o -1 6 3 0.67 2.16 0.72 o 0 6 3 111.89 110.85 3.03 o 1 6 3 28.47 28.66 1.74 o 2 6 3 47.59 55.75 2.34 o 3 6 3 221.80 222.00 5.33 o 4 6 3 14.97 16.24 1.67 o -10 0 4 3.94 5.65 1.68 o -8 0 4 229.35 243.27 10.61 o -6 0 4 689.80 670.03 27.88 o -4 0 4 326.00 294.19 6.68 o -2 0 4 41.68 40.21 1.26 o 0 0 4 7.93 6.47 0.50 o 2 0 4 1110.98 1149.22 7.82 o 4 0 4 110.44 94.10 2.77 o 6 0 4 168.38 162.17 3.73 o 8 0 4 16.56 20.40 3.92 o -10 1 4 12.32 13.60 1.68 o -9 1 4 0.03 2.56 0.99 o -8 1 4 0.12 2.28 0.74 o -7 1 4 221.70 217.50 3.72 o -6 1 4 1.27 1.56 0.44 o -5 1 4 78.58 77.25 1.81 o -4 1 4 419.39 416.88 4.85 o -3 1 4 238.97 233.65 2.98 o -2 1 4 207.06 223.44 2.09 o -1 1 4 337.22 314.09 5.03 o 0 1 4 2.88 3.40 0.61 o 1 1 4 845.05 816.31 7.38 o 2 1 4 491.46 497.48 5.19 o 3 1 4 280.79 277.52 3.16 o 4 1 4 468.97 471.80 9.60 o 5 1 4 73.66 64.91 1.73 o 6 1 4 132.15 136.04 2.92 o 7 1 4 118.66 118.10 6.24 o 8 1 4 4.28 4.14 1.20 o 9 1 4 251.47 265.63 5.90 o -9 2 4 59.66 55.46 2.86 o -8 2 4 86.54 81.71 3.41 o -7 2 4 131.06 131.05 2.98 o -6 2 4 1.00 1.48 0.42 o -5 2 4 323.09 313.53 3.63 o -4 2 4 27.91 27.87 1.02 o -3 2 4 310.22 292.62 3.74 o -2 2 4 140.71 142.72 2.38 o -1 2 4 276.64 250.60 5.54 o 0 2 4 172.29 171.75 2.82 o 1 2 4 333.90 327.70 6.33 o 2 2 4 66.64 69.49 1.42 o 3 2 4 465.15 471.96 7.35 o 4 2 4 28.77 27.83 1.23 o 5 2 4 160.34 154.20 3.12 o 6 2 4 28.98 26.35 1.43 o 7 2 4 86.08 92.27 2.41 o 8 2 4 30.53 24.83 2.07 o -9 3 4 49.72 46.54 2.38 o -8 3 4 14.52 15.86 1.58 o -7 3 4 2.45 2.56 0.65 o -6 3 4 30.46 31.61 1.34 o -5 3 4 52.97 52.86 1.40 o -4 3 4 426.43 421.66 5.12 o -3 3 4 52.74 48.06 1.50 o -2 3 4 289.07 282.19 6.14 o -1 3 4 101.96 103.74 2.39 o 0 3 4 41.79 35.75 1.45 o 1 3 4 84.75 93.47 2.88 o 2 3 4 51.35 48.16 1.43 o 3 3 4 103.09 96.00 1.85 o 4 3 4 626.53 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