#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222960.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_2222960_Fobs loop_ _publ_author_name 'Mehmood, Tahir' 'Zaidi, Javid H.' 'Jones, Peter G.' _publ_section_title ; tert-Butyl N-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate ; _journal_coeditor_code AT2855 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2120 _journal_page_last o2121 _journal_volume 65 _journal_year 2009 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.7915 _cell_length_b 9.7915 _cell_length_c 13.8581 _exptl_crystal_F_000 438.00 _reflns_d_resolution_high 0.7960 _cod_data_source_file at2855Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mte2 in P3(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 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 1 -17 8.73 11.43 0.60 o 0 1 -17 29.03 30.56 0.69 o 1 1 -17 13.81 16.32 0.48 o -2 2 -17 35.25 34.73 0.72 o -1 2 -17 32.38 35.01 1.02 o 0 2 -17 35.66 32.10 0.94 o -1 1 -16 77.41 96.12 1.98 o 0 1 -16 30.71 35.17 1.09 o 1 1 -16 44.36 47.64 1.14 o -3 2 -16 118.98 124.98 2.44 o -2 2 -16 0.48 0.68 0.71 o -1 2 -16 61.40 63.77 0.84 o 0 2 -16 97.62 108.55 1.97 o 1 2 -16 65.03 81.39 3.24 o 2 2 -16 14.10 12.13 0.90 o -4 3 -16 0.21 0.69 0.72 o -3 3 -16 111.98 108.39 2.05 o -2 3 -16 21.05 18.46 0.65 o -1 3 -16 19.95 20.63 0.83 o 0 3 -16 20.25 21.32 0.76 o 1 3 -16 22.48 18.78 0.62 o -4 4 -16 1.15 1.47 0.66 o -3 4 -16 53.10 47.52 1.30 o -2 4 -16 35.04 31.85 0.74 o -1 4 -16 61.62 52.59 7.36 o 0 4 -16 9.88 11.44 0.77 o 0 0 -15 116.84 121.52 2.96 o -1 1 -15 274.82 313.24 4.51 o 0 1 -15 362.69 415.95 3.18 o 1 1 -15 69.82 80.29 0.90 o -3 2 -15 33.04 36.40 1.31 o -2 2 -15 96.51 104.73 2.68 o -1 2 -15 10.62 11.35 0.71 o 0 2 -15 7.95 9.45 0.53 o 1 2 -15 0.67 1.59 0.45 o 2 2 -15 45.49 48.13 1.66 o -5 3 -15 41.48 45.24 1.02 o -4 3 -15 142.81 148.14 5.68 o -3 3 -15 71.26 84.85 2.20 o -2 3 -15 17.09 19.14 0.69 o -1 3 -15 22.20 22.40 0.62 o 0 3 -15 88.82 94.48 1.77 o 1 3 -15 41.34 42.75 0.94 o 2 3 -15 3.92 4.46 0.52 o 3 3 -15 97.93 95.62 1.44 o -6 4 -15 4.15 3.18 0.69 o -5 4 -15 13.05 13.84 0.71 o -4 4 -15 10.94 11.92 0.78 o -3 4 -15 137.59 139.68 3.05 o -2 4 -15 21.30 21.82 0.98 o -1 4 -15 8.39 6.83 0.70 o 0 4 -15 101.38 113.79 1.47 o 1 4 -15 68.39 69.51 1.50 o 2 4 -15 0.82 3.40 0.60 o -5 5 -15 11.96 11.79 0.54 o -4 5 -15 52.66 59.55 1.06 o -3 5 -15 40.96 35.44 1.62 o -2 5 -15 5.19 4.99 0.52 o -1 5 -15 17.57 16.66 1.05 o 0 5 -15 12.91 11.18 0.52 o -4 6 -15 32.24 29.58 0.81 o -1 1 -14 143.83 154.44 1.62 o 0 1 -14 34.10 38.47 0.82 o 1 1 -14 117.60 129.08 0.97 o -3 2 -14 55.48 58.81 0.78 o -2 2 -14 49.18 57.32 0.70 o -1 2 -14 175.39 197.75 1.94 o 0 2 -14 76.47 81.91 1.18 o 1 2 -14 0.36 0.91 0.44 o 2 2 -14 92.38 94.64 2.17 o -5 3 -14 153.52 162.66 2.99 o -4 3 -14 90.12 103.04 2.77 o -3 3 -14 29.18 31.74 1.21 o -2 3 -14 55.46 61.10 1.35 o -1 3 -14 432.62 470.91 3.00 o 0 3 -14 39.69 41.87 0.94 o 1 3 -14 90.08 99.07 1.93 o 2 3 -14 48.36 48.69 1.52 o 3 3 -14 50.55 48.65 1.82 o -7 4 -14 23.10 18.87 1.27 o -6 4 -14 46.24 42.40 1.40 o -5 4 -14 9.91 10.23 0.63 o -4 4 -14 12.20 10.81 0.62 o -3 4 -14 20.10 20.19 0.59 o -2 4 -14 16.89 19.20 0.67 o -1 4 -14 1.19 1.76 0.36 o 0 4 -14 13.35 13.00 0.47 o 1 4 -14 25.84 25.30 1.24 o 2 4 -14 46.87 44.96 0.92 o 3 4 -14 10.13 9.26 0.81 o -7 5 -14 51.31 48.45 1.19 o -6 5 -14 9.56 10.33 0.50 o -5 5 -14 21.15 24.73 1.30 o -4 5 -14 158.96 161.35 3.14 o -3 5 -14 49.18 52.10 1.08 o -2 5 -14 11.89 10.26 0.54 o -1 5 -14 56.11 53.42 1.84 o 0 5 -14 118.57 121.24 2.12 o 1 5 -14 28.48 29.01 0.85 o 2 5 -14 21.74 19.68 1.82 o -6 6 -14 59.64 56.10 2.10 o -5 6 -14 70.74 75.94 1.46 o -4 6 -14 8.32 6.99 0.63 o -3 6 -14 17.37 16.43 0.71 o -2 6 -14 64.26 58.74 1.22 o -1 6 -14 64.00 65.32 2.02 o 0 6 -14 44.34 43.76 0.91 o -5 7 -14 30.49 28.24 0.54 o -4 7 -14 3.87 4.50 0.41 o -3 7 -14 9.54 8.99 0.56 o -1 1 -13 149.65 159.05 0.94 o 0 1 -13 174.50 199.24 1.09 o 1 1 -13 354.72 392.52 2.27 o -3 2 -13 50.90 52.31 0.87 o -2 2 -13 128.91 139.87 1.11 o -1 2 -13 0.78 1.55 0.38 o 0 2 -13 83.32 84.54 0.78 o 1 2 -13 283.38 298.98 2.77 o 2 2 -13 351.62 365.63 2.15 o -5 3 -13 65.56 64.65 0.87 o -4 3 -13 68.44 69.79 0.95 o -3 3 -13 13.12 12.03 0.52 o -2 3 -13 200.67 209.10 2.33 o -1 3 -13 16.22 16.05 0.53 o 0 3 -13 47.13 48.05 0.68 o 1 3 -13 26.00 27.77 0.63 o 2 3 -13 144.91 159.89 3.55 o 3 3 -13 48.83 49.72 1.79 o -7 4 -13 13.03 11.45 0.92 o -6 4 -13 53.09 52.80 1.56 o -5 4 -13 117.70 123.34 1.89 o -4 4 -13 8.32 8.44 0.52 o -3 4 -13 45.32 48.60 1.14 o -2 4 -13 28.93 30.54 0.63 o -1 4 -13 22.52 22.54 0.57 o 0 4 -13 115.06 113.72 2.52 o 1 4 -13 80.89 87.60 1.30 o 2 4 -13 86.83 89.28 3.44 o 3 4 -13 59.81 52.54 1.98 o 4 4 -13 32.41 28.50 0.92 o -7 5 -13 19.26 14.02 1.64 o -6 5 -13 260.93 260.06 3.91 o -5 5 -13 84.65 95.20 2.56 o -4 5 -13 0.03 -0.24 0.41 o -3 5 -13 34.13 35.26 0.75 o -2 5 -13 177.75 172.79 5.30 o -1 5 -13 124.42 127.07 3.49 o 0 5 -13 10.53 10.02 0.79 o 1 5 -13 55.86 65.35 1.90 o 2 5 -13 4.60 4.32 0.49 o 3 5 -13 5.56 4.85 0.40 o -7 6 -13 0.01 0.67 0.46 o -6 6 -13 125.05 130.44 1.77 o -5 6 -13 3.96 4.74 0.68 o -4 6 -13 7.32 8.70 0.67 o -3 6 -13 88.18 88.26 1.96 o -2 6 -13 13.68 14.64 0.47 o -1 6 -13 4.33 2.66 0.74 o 0 6 -13 47.57 50.54 1.35 o 1 6 -13 81.81 77.93 0.93 o -6 7 -13 25.08 23.94 0.61 o -5 7 -13 59.14 61.61 1.11 o -4 7 -13 31.32 29.14 0.66 o -3 7 -13 2.05 2.35 0.35 o -2 7 -13 61.82 60.19 1.38 o -1 7 -13 30.35 31.38 1.17 o 0 7 -13 2.71 2.27 0.62 o -5 8 -13 56.68 48.51 2.58 o -4 8 -13 8.98 7.96 0.57 o 0 0 -12 1198.34 1187.72 8.87 o -1 1 -12 214.21 233.59 1.27 o 0 1 -12 148.06 145.69 0.82 o 1 1 -12 220.34 233.70 1.16 o -3 2 -12 70.69 74.46 0.75 o -2 2 -12 24.76 25.84 0.50 o -1 2 -12 33.21 36.21 0.57 o 0 2 -12 71.66 72.92 0.77 o 1 2 -12 151.22 159.27 0.91 o 2 2 -12 81.09 84.04 0.86 o -5 3 -12 65.86 68.14 0.79 o -4 3 -12 51.04 54.30 0.70 o -3 3 -12 12.49 13.02 0.46 o -2 3 -12 228.09 232.00 1.88 o -1 3 -12 27.92 28.52 0.51 o 0 3 -12 435.02 450.75 3.32 o 1 3 -12 249.60 265.26 1.22 o 2 3 -12 7.46 7.94 0.54 o 3 3 -12 15.91 16.84 0.55 o -7 4 -12 136.46 134.05 3.42 o -6 4 -12 67.77 74.07 1.59 o -5 4 -12 43.44 42.56 0.73 o -4 4 -12 226.19 238.47 4.00 o -3 4 -12 15.58 18.21 0.51 o -2 4 -12 9.28 10.00 0.47 o -1 4 -12 116.62 120.34 0.96 o 0 4 -12 20.67 22.14 0.53 o 1 4 -12 371.27 371.95 4.18 o 2 4 -12 2.88 2.68 0.58 o 3 4 -12 122.99 127.70 3.06 o 4 4 -12 0.81 1.41 0.38 o -8 5 -12 27.37 17.67 1.37 o -7 5 -12 104.98 96.05 3.47 o -6 5 -12 10.50 9.77 0.48 o -5 5 -12 25.36 25.89 0.91 o -4 5 -12 240.59 260.73 1.56 o -3 5 -12 49.71 51.48 0.81 o -2 5 -12 87.68 90.48 1.24 o -1 5 -12 35.89 33.15 0.53 o 0 5 -12 69.52 67.29 0.97 o 1 5 -12 4.18 3.82 0.66 o 2 5 -12 86.84 87.83 1.69 o 3 5 -12 54.99 52.51 0.94 o -8 6 -12 5.00 4.08 0.95 o -7 6 -12 5.39 6.86 0.58 o -6 6 -12 0.29 0.27 0.46 o -5 6 -12 11.84 14.20 0.86 o -4 6 -12 64.47 65.64 1.40 o -3 6 -12 44.58 49.95 0.81 o -2 6 -12 138.74 137.23 2.78 o -1 6 -12 67.57 61.95 1.43 o 0 6 -12 144.91 144.81 2.34 o 1 6 -12 9.75 9.70 0.43 o 2 6 -12 115.15 109.85 2.67 o -8 7 -12 79.92 75.67 1.46 o -7 7 -12 168.13 163.67 2.44 o -6 7 -12 61.95 63.43 0.89 o -5 7 -12 5.95 4.39 0.58 o -4 7 -12 61.43 64.30 2.17 o -3 7 -12 54.73 61.74 1.24 o -2 7 -12 2.91 2.50 0.31 o -1 7 -12 263.27 255.76 9.68 o 0 7 -12 70.07 71.16 1.64 o 1 7 -12 38.21 33.96 0.64 o -7 8 -12 27.01 23.37 0.78 o -6 8 -12 31.12 34.49 0.99 o -5 8 -12 9.23 9.05 0.51 o -4 8 -12 59.46 61.57 1.36 o -3 8 -12 25.50 23.28 1.13 o -2 8 -12 35.49 28.83 2.25 o -1 8 -12 88.33 68.78 2.08 o -1 1 -11 31.03 29.42 0.39 o 0 1 -11 232.69 232.91 1.16 o 1 1 -11 48.66 50.86 0.52 o -3 2 -11 46.09 44.55 0.56 o -2 2 -11 173.17 183.13 1.62 o -1 2 -11 412.37 407.68 2.20 o 0 2 -11 293.04 282.79 2.31 o 1 2 -11 1.52 1.52 0.34 o 2 2 -11 97.49 102.02 0.83 o -5 3 -11 134.23 138.38 1.18 o -4 3 -11 297.67 309.64 2.20 o -3 3 -11 118.74 125.47 1.17 o -2 3 -11 270.08 269.29 1.84 o -1 3 -11 28.97 28.12 0.60 o 0 3 -11 181.76 185.61 1.21 o 1 3 -11 211.79 211.23 1.57 o 2 3 -11 878.73 876.06 3.45 o 3 3 -11 50.29 48.75 0.75 o -7 4 -11 17.60 17.02 1.13 o -6 4 -11 108.83 112.69 1.23 o -5 4 -11 11.55 12.81 0.52 o -4 4 -11 323.49 322.20 2.15 o -3 4 -11 135.55 131.17 1.00 o -2 4 -11 13.97 12.62 0.43 o -1 4 -11 82.03 80.03 0.87 o 0 4 -11 77.04 80.20 0.79 o 1 4 -11 29.34 33.54 0.62 o 2 4 -11 11.53 12.39 0.65 o 3 4 -11 15.06 14.04 0.61 o 4 4 -11 57.33 60.08 2.47 o -9 5 -11 17.35 16.92 0.81 o -8 5 -11 80.04 75.07 3.61 o -7 5 -11 29.13 28.22 1.14 o -6 5 -11 102.80 101.17 1.53 o -5 5 -11 152.75 157.34 2.06 o -4 5 -11 31.57 29.64 0.75 o -3 5 -11 151.35 149.62 1.46 o -2 5 -11 15.87 17.93 0.50 o -1 5 -11 128.80 136.74 2.03 o 0 5 -11 15.57 17.66 0.90 o 1 5 -11 94.57 93.70 1.91 o 2 5 -11 170.12 163.74 5.68 o 3 5 -11 56.05 50.16 1.05 o 4 5 -11 20.59 15.90 3.18 o -9 6 -11 7.94 8.49 0.88 o -8 6 -11 123.34 108.68 1.76 o -7 6 -11 243.45 246.05 7.39 o -6 6 -11 13.73 13.11 0.76 o -5 6 -11 37.05 41.42 1.06 o -4 6 -11 257.66 260.59 3.13 o -3 6 -11 81.09 78.77 1.16 o -2 6 -11 53.69 49.07 0.86 o -1 6 -11 178.21 180.53 2.50 o 0 6 -11 62.79 58.40 1.09 o 1 6 -11 94.80 93.51 3.32 o 2 6 -11 17.83 19.01 0.75 o 3 6 -11 77.48 67.41 4.18 o -9 7 -11 61.09 53.58 1.22 o -8 7 -11 21.44 19.20 1.27 o -7 7 -11 6.47 6.07 0.55 o -6 7 -11 19.58 23.25 0.79 o -5 7 -11 41.35 46.63 2.08 o -4 7 -11 44.16 46.97 1.07 o -3 7 -11 7.81 6.17 0.45 o -2 7 -11 58.13 61.08 1.26 o -1 7 -11 57.38 60.48 2.82 o 0 7 -11 62.49 60.59 1.42 o 1 7 -11 28.14 22.85 1.26 o 2 7 -11 27.15 21.28 0.96 o -8 8 -11 0.05 0.01 0.31 o -7 8 -11 17.65 15.66 1.06 o -6 8 -11 35.88 34.12 0.75 o -5 8 -11 33.29 34.45 0.97 o -4 8 -11 63.79 71.17 2.41 o -3 8 -11 109.68 113.95 5.69 o -2 8 -11 4.34 5.31 0.44 o -1 8 -11 34.28 34.21 1.15 o 0 8 -11 31.43 27.92 0.75 o -7 9 -11 47.88 43.38 0.72 o -6 9 -11 97.01 94.61 0.99 o -5 9 -11 38.91 36.89 1.40 o -4 9 -11 72.25 65.29 3.28 o -3 9 -11 25.97 24.89 0.67 o -2 9 -11 93.12 77.74 2.11 o -1 1 -10 133.31 127.57 3.12 o 0 1 -10 198.22 201.38 6.19 o 1 1 -10 592.99 585.81 4.48 o -3 2 -10 444.29 442.55 2.62 o -2 2 -10 677.46 705.03 2.78 o -1 2 -10 107.32 121.05 0.78 o 0 2 -10 45.83 50.31 0.53 o 1 2 -10 124.09 122.71 0.84 o 2 2 -10 166.08 160.02 1.05 o -5 3 -10 73.16 69.70 0.81 o -4 3 -10 105.88 106.56 0.82 o -3 3 -10 297.07 287.68 1.84 o -2 3 -10 9.99 8.41 0.35 o -1 3 -10 196.44 190.38 1.10 o 0 3 -10 418.29 410.51 1.36 o 1 3 -10 511.71 506.74 3.77 o 2 3 -10 57.37 55.59 0.82 o 3 3 -10 288.63 289.02 2.54 o -7 4 -10 213.69 213.86 2.54 o -6 4 -10 202.57 198.12 1.21 o -5 4 -10 625.09 611.60 3.74 o -4 4 -10 26.08 27.44 0.52 o -3 4 -10 35.92 38.04 0.92 o -2 4 -10 129.49 125.36 0.88 o -1 4 -10 125.81 110.05 1.25 o 0 4 -10 702.66 707.50 3.43 o 1 4 -10 257.75 257.72 2.94 o 2 4 -10 133.02 132.50 2.18 o 3 4 -10 31.83 30.18 0.85 o 4 4 -10 2.35 3.49 0.50 o -9 5 -10 17.74 17.04 0.72 o -8 5 -10 135.13 136.74 3.14 o -7 5 -10 214.22 213.83 3.02 o -6 5 -10 42.27 42.77 0.72 o -5 5 -10 192.96 194.41 1.36 o -4 5 -10 0.49 1.08 0.40 o -3 5 -10 727.18 728.75 4.10 o -2 5 -10 52.17 56.89 0.66 o -1 5 -10 3.21 3.29 0.44 o 0 5 -10 297.14 298.59 2.63 o 1 5 -10 26.85 27.88 0.65 o 2 5 -10 144.31 141.55 2.61 o 3 5 -10 5.08 6.31 0.53 o 4 5 -10 18.49 19.59 0.65 o -9 6 -10 51.41 51.77 4.14 o -8 6 -10 5.34 3.23 1.04 o -7 6 -10 30.00 28.39 0.88 o -6 6 -10 59.44 57.03 0.84 o -5 6 -10 110.06 114.36 2.03 o -4 6 -10 20.91 28.14 0.64 o -3 6 -10 41.91 38.32 1.07 o -2 6 -10 71.86 71.28 0.80 o -1 6 -10 29.77 28.82 0.59 o 0 6 -10 54.85 55.73 0.84 o 1 6 -10 24.77 25.13 0.64 o 2 6 -10 15.69 15.19 0.66 o 3 6 -10 9.74 8.96 0.59 o -9 7 -10 35.38 35.03 1.39 o -8 7 -10 72.85 74.34 1.24 o -7 7 -10 131.51 145.32 5.05 o -6 7 -10 16.63 17.42 0.79 o -5 7 -10 12.46 11.55 0.62 o -4 7 -10 8.46 6.50 0.59 o -3 7 -10 41.21 42.25 0.76 o -2 7 -10 221.41 216.36 3.23 o -1 7 -10 187.90 196.65 4.01 o 0 7 -10 36.85 38.94 0.79 o 1 7 -10 47.45 40.33 2.39 o 2 7 -10 96.58 89.61 2.01 o -9 8 -10 55.86 46.12 1.16 o -8 8 -10 9.37 8.14 0.94 o -7 8 -10 93.52 97.11 4.23 o -6 8 -10 31.08 33.39 2.53 o -5 8 -10 172.66 187.22 7.00 o -4 8 -10 72.53 70.13 1.19 o -3 8 -10 40.55 39.59 1.01 o -2 8 -10 29.21 29.61 1.04 o -1 8 -10 34.75 35.56 1.28 o 0 8 -10 58.99 58.08 1.84 o 1 8 -10 71.83 60.88 1.54 o -8 9 -10 7.29 5.30 0.43 o -7 9 -10 3.34 4.19 0.41 o -6 9 -10 104.21 119.12 1.19 o -5 9 -10 43.61 46.68 0.61 o -4 9 -10 3.28 3.07 0.35 o -3 9 -10 97.91 104.14 4.76 o -2 9 -10 19.96 15.12 4.52 o -1 9 -10 43.37 34.27 2.09 o -6 10 -10 18.60 14.68 0.46 o -5 10 -10 55.78 48.16 1.95 o -4 10 -10 3.74 2.10 0.61 o 0 0 -9 1725.68 1753.06 12.94 o -1 1 -9 31.32 21.90 0.88 o 0 1 -9 209.54 209.11 5.51 o 1 1 -9 253.81 245.95 6.46 o -3 2 -9 84.41 85.21 3.78 o -2 2 -9 161.69 168.05 3.81 o -1 2 -9 164.67 166.91 3.08 o 0 2 -9 51.70 47.28 1.28 o 1 2 -9 470.27 435.48 11.41 o 2 2 -9 900.10 897.86 3.95 o -5 3 -9 652.55 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