#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/15/2011512.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_2011512_Fobs loop_ _publ_author_name 'Kyzio\/l, Janusz' 'Daszkiewicz, Zdzis\/law' 'Zaleski, Jacek' _publ_section_title ; 2,3-Dihydro-3-methyl-2-nitrimino-1,3-thiazole ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1401 _journal_page_last 1403 _journal_volume 56 _journal_year 2000 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.510 _cell_angle_gamma 90.000 _cell_length_a 6.9470 _cell_length_b 6.4690 _cell_length_c 7.4780 _exptl_crystal_F_000 166.00 _reflns_d_resolution_high 0.7080 _[local]_cod_data_source_file gd1113IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.53 _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' '-x, -y, -z' 'x, -y-1/2, 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 0.39 1.44 0.04 o 2 0 0 6.98 9.15 0.09 o 3 0 0 480.52 558.74 1.78 o 4 0 0 0.41 0.27 0.03 o 5 0 0 36.91 41.69 0.27 o 6 0 0 288.83 277.74 3.75 o 7 0 0 3.60 4.59 0.22 o 8 0 0 7.54 7.77 0.22 o 9 0 0 7.63 6.91 0.24 o 1 1 0 575.68 615.78 13.12 o 2 1 0 221.95 255.95 4.19 o 3 1 0 371.22 460.30 9.23 o 4 1 0 6.36 8.39 0.22 o 5 1 0 257.42 255.58 8.50 o 6 1 0 24.53 26.07 1.19 o 7 1 0 1.99 1.57 0.07 o 8 1 0 28.13 26.57 1.49 o 9 1 0 1.87 2.37 0.36 o 1 2 0 1.63 3.47 0.08 o 2 2 0 8.14 7.21 0.16 o 3 2 0 330.88 359.72 14.51 o 4 2 0 0.29 0.18 0.10 o 5 2 0 23.03 25.81 0.47 o 6 2 0 225.59 214.85 8.81 o 7 2 0 2.86 3.89 0.16 o 8 2 0 5.62 5.71 0.63 o 1 3 0 159.98 178.42 0.53 o 2 3 0 164.61 177.55 7.51 o 3 3 0 170.07 185.86 9.12 o 4 3 0 0.85 1.32 0.27 o 5 3 0 151.61 146.71 9.08 o 6 3 0 16.05 16.55 1.44 o 7 3 0 2.43 2.12 0.16 o 8 3 0 17.08 16.34 1.99 o 1 4 0 2.66 3.86 0.81 o 2 4 0 5.02 4.54 0.18 o 3 4 0 107.76 109.67 5.74 o 4 4 0 1.18 1.31 0.12 o 5 4 0 8.66 8.49 0.57 o 6 4 0 108.93 109.43 7.92 o 7 4 0 1.30 1.58 0.20 o 8 4 0 2.31 2.25 0.33 o 1 5 0 63.61 67.24 0.65 o 2 5 0 57.93 63.69 2.26 o 3 5 0 43.22 45.82 2.53 o 4 5 0 0.13 0.23 0.18 o 5 5 0 58.33 58.93 5.05 o 6 5 0 6.31 6.89 0.52 o 7 5 0 1.93 1.74 0.25 o 0 6 0 534.39 549.39 1.50 o 1 6 0 0.88 1.03 0.06 o 2 6 0 1.84 2.26 0.11 o 3 6 0 20.17 20.85 1.03 o 4 6 0 1.11 1.44 0.10 o 5 6 0 2.43 2.18 0.14 o 6 6 0 34.91 36.05 4.30 o 1 7 0 20.41 22.20 0.37 o 2 7 0 15.18 17.16 0.47 o 3 7 0 10.67 10.81 0.45 o 4 7 0 0.13 0.18 0.17 o 5 7 0 14.85 15.29 1.09 o 0 8 0 103.73 106.16 0.87 o 1 8 0 0.07 -0.03 0.36 o 2 8 0 0.51 0.63 0.07 o 3 8 0 2.33 2.92 0.13 o 4 8 0 0.31 0.32 0.20 o 1 9 0 4.25 4.56 0.23 o -9 0 1 14.55 13.85 0.27 o -8 0 1 6.60 6.30 0.20 o -7 0 1 0.26 0.83 0.06 o -6 0 1 83.57 81.54 0.49 o -5 0 1 12.65 13.71 0.17 o -4 0 1 0.85 0.58 0.07 o -3 0 1 452.73 470.89 7.49 o -2 0 1 147.71 153.50 1.83 o 0 0 1 1682.68 1660.81 19.67 o 1 0 1 1018.92 969.14 5.20 o 2 0 1 190.47 161.53 1.18 o 3 0 1 737.19 918.78 13.75 o 4 0 1 480.32 509.76 6.92 o 5 0 1 3.69 2.17 0.19 o 6 0 1 113.76 106.68 2.12 o 7 0 1 19.78 18.13 0.48 o 8 0 1 10.83 10.96 0.79 o -9 1 1 12.95 11.71 0.63 o -8 1 1 31.13 32.52 2.10 o -7 1 1 2.45 3.02 0.16 o -6 1 1 47.08 43.74 1.27 o -5 1 1 246.50 245.45 6.56 o -4 1 1 23.44 32.17 0.68 o -3 1 1 296.79 372.08 4.38 o -2 1 1 681.74 712.43 13.06 o -1 1 1 574.36 646.12 36.85 o 0 1 1 51.28 38.78 0.99 o 1 1 1 363.23 402.34 13.19 o 2 1 1 534.62 536.73 14.71 o 3 1 1 254.31 284.76 5.90 o 4 1 1 135.33 142.85 5.18 o 5 1 1 107.01 97.94 3.67 o 6 1 1 12.33 11.15 0.85 o 7 1 1 4.37 4.32 0.17 o 8 1 1 37.60 35.98 2.30 o -9 2 1 11.58 11.22 0.41 o -8 2 1 5.34 4.97 0.39 o -7 2 1 0.38 0.82 0.06 o -6 2 1 64.09 61.81 2.86 o -5 2 1 10.58 10.57 0.29 o -4 2 1 6.44 5.52 0.33 o -3 2 1 255.93 265.87 7.87 o -2 2 1 61.64 60.35 2.66 o -1 2 1 715.37 815.11 44.99 o 0 2 1 1112.07 1218.21 16.60 o 1 2 1 438.42 488.23 24.71 o 2 2 1 97.02 96.06 3.93 o 3 2 1 497.84 588.06 22.01 o 4 2 1 343.43 348.75 15.72 o 5 2 1 2.72 2.03 0.13 o 6 2 1 89.19 84.57 4.90 o 7 2 1 14.79 13.68 0.24 o 8 2 1 8.63 9.00 0.65 o -8 3 1 18.38 19.26 2.07 o -7 3 1 1.85 2.05 0.08 o -6 3 1 23.79 22.97 1.24 o -5 3 1 151.60 151.93 7.01 o -4 3 1 8.86 11.44 0.61 o -3 3 1 118.55 127.45 7.77 o -2 3 1 209.97 211.53 11.61 o -1 3 1 278.25 311.81 2.45 o 0 3 1 2.98 5.19 0.11 o 1 3 1 63.20 71.49 3.69 o 2 3 1 214.41 220.14 10.36 o 3 3 1 87.00 101.66 5.18 o 4 3 1 90.82 94.25 4.96 o 5 3 1 68.47 64.56 4.84 o 6 3 1 9.66 8.79 0.67 o 7 3 1 3.40 3.32 0.35 o 8 3 1 26.29 25.49 2.46 o -8 4 1 2.72 2.62 0.27 o -7 4 1 0.51 0.60 0.08 o -6 4 1 30.59 31.10 1.76 o -5 4 1 4.13 4.40 0.25 o -4 4 1 11.46 11.89 1.07 o -3 4 1 87.05 85.12 6.49 o -2 4 1 11.99 11.29 0.37 o -1 4 1 146.77 172.49 2.88 o 0 4 1 363.16 429.13 11.57 o 1 4 1 103.27 111.25 1.29 o 2 4 1 37.22 38.45 2.54 o 3 4 1 191.31 209.55 12.87 o 4 4 1 132.51 134.50 9.67 o 5 4 1 2.42 2.40 0.34 o 6 4 1 46.98 47.55 3.94 o 7 4 1 6.11 5.64 0.87 o -7 5 1 1.16 1.08 0.14 o -6 5 1 7.77 8.27 0.76 o -5 5 1 59.10 61.53 5.06 o -4 5 1 3.04 3.15 0.14 o -3 5 1 22.01 23.80 1.43 o -2 5 1 69.35 65.39 1.51 o -1 5 1 79.14 85.80 2.39 o 0 5 1 3.06 3.65 0.27 o 1 5 1 2.65 5.94 2.54 o 2 5 1 72.41 75.04 2.92 o 3 5 1 23.57 25.52 2.15 o 4 5 1 36.12 38.68 3.61 o 5 5 1 29.30 28.98 2.63 o 6 5 1 5.87 5.89 0.48 o 7 5 1 2.02 1.96 0.13 o -7 6 1 0.30 0.19 0.18 o -6 6 1 9.41 9.66 0.95 o -5 6 1 0.80 1.00 0.07 o -4 6 1 6.95 7.89 0.49 o -3 6 1 21.65 21.80 1.19 o -2 6 1 2.93 2.96 0.14 o -1 6 1 25.99 28.33 0.77 o 0 6 1 94.81 100.42 2.86 o 1 6 1 23.33 24.10 0.50 o 2 6 1 14.44 13.21 0.37 o 3 6 1 50.75 55.01 3.68 o 4 6 1 33.22 34.84 2.81 o 5 6 1 2.03 2.21 0.11 o 6 6 1 17.83 18.44 2.03 o -6 7 1 1.64 1.75 0.23 o -5 7 1 16.32 17.35 1.55 o -4 7 1 1.84 1.72 0.10 o -3 7 1 2.52 2.74 0.13 o -2 7 1 16.28 16.20 0.26 o -1 7 1 19.72 19.12 0.46 o 0 7 1 2.57 2.26 0.16 o 1 7 1 0.00 0.06 0.08 o 2 7 1 17.90 19.43 0.28 o 3 7 1 5.25 5.27 0.48 o 4 7 1 9.25 9.80 0.84 o 5 7 1 8.10 8.20 0.29 o -4 8 1 2.47 2.99 0.21 o -3 8 1 2.90 3.49 0.16 o -2 8 1 0.86 0.65 0.07 o -1 8 1 7.16 6.55 0.30 o 0 8 1 22.30 22.61 0.33 o 1 8 1 3.68 3.88 0.18 o 2 8 1 3.86 3.42 0.18 o 3 8 1 8.80 9.04 0.68 o 4 8 1 5.94 5.76 0.69 o -1 9 1 3.66 3.25 0.45 o 0 9 1 0.97 0.70 0.08 o 1 9 1 0.02 -0.02 0.19 o -9 0 2 4.31 4.38 0.19 o -8 0 2 2.47 1.91 0.12 o -7 0 2 131.06 126.38 1.73 o -6 0 2 39.91 35.49 0.28 o -5 0 2 1.38 1.64 0.08 o -4 0 2 321.24 358.30 0.93 o -3 0 2 19.22 20.22 0.61 o -2 0 2 0.32 0.60 0.03 o -1 0 2 8.72 8.92 0.12 o 0 0 2 9.24 5.18 0.07 o 1 0 2 20.09 19.10 0.13 o 2 0 2 273.23 317.15 0.71 o 3 0 2 34.68 35.45 0.22 o 4 0 2 115.60 114.74 0.80 o 5 0 2 117.87 106.75 1.09 o 6 0 2 72.32 74.19 2.28 o 7 0 2 25.00 24.43 0.42 o 8 0 2 1.34 1.80 0.21 o -9 1 2 3.22 2.84 0.13 o -8 1 2 25.35 25.95 0.48 o -7 1 2 46.90 47.90 2.28 o -6 1 2 70.45 65.88 1.50 o -5 1 2 652.33 692.82 14.87 o -4 1 2 10.12 9.41 0.31 o -3 1 2 117.55 124.79 1.43 o -2 1 2 694.79 793.88 26.27 o -1 1 2 527.41 477.50 6.68 o 0 1 2 510.38 430.69 4.98 o 1 1 2 1126.66 1230.00 5.91 o 2 1 2 26.12 24.04 0.58 o 3 1 2 24.51 22.90 0.20 o 4 1 2 90.41 87.55 3.13 o 5 1 2 1.63 2.33 0.61 o 6 1 2 0.06 0.19 0.07 o 7 1 2 47.02 46.49 2.34 o 8 1 2 51.06 52.79 3.87 o -9 2 2 3.49 3.29 0.25 o -8 2 2 1.71 1.30 0.08 o -7 2 2 104.65 103.57 5.54 o -6 2 2 34.44 31.72 0.27 o -5 2 2 0.85 1.60 0.09 o -4 2 2 216.06 232.27 8.78 o -3 2 2 37.42 35.19 1.46 o -2 2 2 4.93 5.35 0.45 o -1 2 2 2.03 2.42 0.26 o 0 2 2 3.37 2.38 0.46 o 1 2 2 32.92 27.41 0.46 o 2 2 2 219.18 232.61 8.72 o 3 2 2 29.27 30.05 0.83 o 4 2 2 78.84 77.31 3.96 o 5 2 2 91.57 82.82 4.09 o 6 2 2 58.87 59.88 4.30 o 7 2 2 19.23 19.17 1.14 o 8 2 2 1.05 1.47 0.11 o -9 3 2 2.12 1.78 0.10 o -8 3 2 14.80 14.45 1.46 o -7 3 2 26.74 27.37 1.88 o -6 3 2 40.19 38.67 2.48 o -5 3 2 369.76 379.71 23.98 o -4 3 2 5.67 5.19 0.17 o -3 3 2 52.16 56.51 3.56 o -2 3 2 337.17 325.84 33.82 o -1 3 2 134.05 114.97 7.12 o 0 3 2 132.71 121.39 7.31 o 1 3 2 465.09 504.52 17.10 o 2 3 2 24.45 22.35 1.20 o 3 3 2 9.87 11.03 0.51 o 4 3 2 42.84 41.73 2.77 o 5 3 2 0.59 0.87 0.06 o 6 3 2 0.16 0.43 0.11 o 7 3 2 27.15 26.28 2.80 o -8 4 2 0.65 0.67 0.14 o -7 4 2 52.31 50.97 4.36 o -6 4 2 21.40 21.30 1.60 o -5 4 2 0.60 1.28 0.24 o -4 4 2 100.05 97.70 6.49 o -3 4 2 35.59 36.61 2.46 o -2 4 2 5.12 6.52 0.31 o -1 4 2 0.06 -0.01 0.10 o 0 4 2 9.03 7.57 0.22 o 1 4 2 14.39 14.73 0.90 o 2 4 2 98.92 107.17 7.38 o 3 4 2 21.61 20.91 2.12 o 4 4 2 27.50 26.84 1.96 o 5 4 2 44.83 44.50 3.68 o 6 4 2 30.70 30.91 2.68 o 7 4 2 9.15 8.74 0.84 o -8 5 2 5.01 5.09 0.69 o -7 5 2 9.01 8.94 1.08 o -6 5 2 12.04 12.86 1.29 o -5 5 2 150.13 156.72 13.04 o -4 5 2 0.78 0.75 0.27 o -3 5 2 16.71 17.16 1.10 o -2 5 2 91.36 93.35 3.49 o -1 5 2 35.02 29.80 0.33 o 0 5 2 28.34 28.29 0.73 o 1 5 2 125.48 128.17 4.80 o 2 5 2 12.95 12.32 1.27 o 3 5 2 4.06 4.53 0.46 o 4 5 2 13.15 13.47 0.83 o 5 5 2 0.34 0.20 0.16 o 6 5 2 0.29 0.46 0.09 o -7 6 2 16.72 16.05 1.71 o -6 6 2 8.52 8.44 0.98 o -5 6 2 0.44 0.74 0.21 o -4 6 2 36.55 35.29 2.52 o -3 6 2 16.02 15.93 0.51 o -2 6 2 3.18 3.69 0.45 o -1 6 2 0.02 0.03 0.11 o 0 6 2 8.65 9.02 0.30 o 1 6 2 2.73 3.38 0.15 o 2 6 2 31.71 34.65 2.23 o 3 6 2 9.89 9.52 0.65 o 4 6 2 4.93 4.86 0.47 o 5 6 2 16.42 17.03 2.56 o 6 6 2 10.49 10.36 1.48 o -6 7 2 1.95 2.31 0.25 o -5 7 2 45.23 44.71 4.49 o -4 7 2 0.00 0.19 0.09 o -3 7 2 4.08 4.76 0.19 o -2 7 2 18.09 19.89 0.82 o -1 7 2 6.23 6.07 0.19 o 0 7 2 4.57 4.97 0.57 o 1 7 2 26.59 27.04 0.67 o 2 7 2 4.10 4.19 0.63 o 3 7 2 1.12 1.36 0.07 o 4 7 2 2.55 2.90 0.39 o -4 8 2 9.48 9.85 0.94 o -3 8 2 4.58 4.57 0.35 o -2 8 2 2.23 2.05 0.12 o -1 8 2 0.14 0.09 0.14 o 0 8 2 2.49 3.10 0.18 o 1 8 2 0.62 0.71 0.07 o 2 8 2 8.03 8.23 0.25 o 3 8 2 2.33 2.50 0.24 o -9 0 3 7.26 8.25 0.52 o -8 0 3 4.62 4.85 0.17 o -7 0 3 147.21 145.73 2.76 o -6 0 3 21.36 20.06 0.22 o -5 0 3 83.98 82.94 0.37 o -4 0 3 426.64 504.51 1.01 o -3 0 3 401.03 454.55 0.87 o -2 0 3 371.07 391.83 1.09 o -1 0 3 168.47 180.61 1.29 o 0 0 3 37.95 32.26 0.17 o 1 0 3 83.40 78.06 0.55 o 2 0 3 93.49 92.25 0.45 o 3 0 3 219.62 212.35 2.05 o 4 0 3 225.74 230.53 2.65 o 5 0 3 0.18 -0.07 0.11 o 6 0 3 54.80 55.33 1.12 o 7 0 3 8.84 8.69 0.31 o -9 1 3 21.52 20.62 1.24 o -8 1 3 19.86 20.63 0.44 o -7 1 3 22.03 21.20 0.45 o -6 1 3 132.33 127.08 3.92 o -5 1 3 488.38 524.68 15.03 o -4 1 3 45.21 44.90 0.78 o -3 1 3 20.28 19.90 0.70 o -2 1 3 1697.66 1830.48 8.29 o -1 1 3 58.28 51.40 0.61 o 0 1 3 190.55 191.71 0.41 o 1 1 3 1895.20 1901.77 16.40 o 2 1 3 146.39 150.79 2.82 o 3 1 3 9.99 9.08 0.19 o 4 1 3 322.19 324.55 7.60 o 5 1 3 0.09 0.24 0.08 o 6 1 3 3.44 4.04 0.30 o 7 1 3 2.93 2.75 0.13 o -9 2 3 5.85 6.16 3.85 o -8 2 3 3.59 4.01 0.25 o -7 2 3 111.16 112.54 4.17 o -6 2 3 19.72 17.97 0.42 o -5 2 3 62.68 59.63 3.31 o -4 2 3 313.43 331.66 24.52 o -3 2 3 256.33 270.21 19.48 o -2 2 3 174.38 169.96 13.29 o -1 2 3 136.59 125.21 3.40 o 0 2 3 39.75 36.22 0.31 o 1 2 3 49.66 52.88 0.26 o 2 2 3 61.67 63.22 2.45 o 3 2 3 181.98 172.25 6.32 o 4 2 3 169.86 171.25 6.64 o 5 2 3 0.04 -0.10 0.13 o 6 2 3 43.84 44.15 2.32 o 7 2 3 7.24 7.49 1.19 o -9 3 3 14.69 14.01 0.67 o -8 3 3 12.28 12.41 1.01 o -7 3 3 11.94 11.63 1.05 o -6 3 3 76.63 74.28 5.03 o -5 3 3 289.92 291.86 21.82 o -4 3 3 19.73 17.52 1.53 o -3 3 3 13.90 12.66 0.80 o -2 3 3 683.71 656.21 62.23 o -1 3 3 47.53 43.63 2.61 o 0 3 3 42.82 49.46 0.26 o 1 3 3 805.05 814.07 3.47 o 2 3 3 82.11 85.82 1.94 o 3 3 3 4.59 4.19 0.28 o 4 3 3 189.71 188.18 12.36 o 5 3 3 0.01 -0.14 0.14 o 6 3 3 2.17 2.28 0.12 o 7 3 3 1.23 1.00 0.08 o -8 4 3 1.52 1.74 0.18 o -7 4 3 51.40 51.66 4.85 o -6 4 3 12.11 11.36 1.44 o -5 4 3 30.33 28.95 2.67 o -4 4 3 128.09 125.18 11.82 o -3 4 3 120.33 116.15 10.70 o -2 4 3 45.14 41.13 4.18 o -1 4 3 60.01 50.59 4.22 o 0 4 3 30.72 29.13 1.26 o 1 4 3 26.77 29.74 0.24 o 2 4 3 31.78 32.63 1.03 o 3 4 3 95.08 94.98 6.37 o 4 4 3 79.32 83.39 7.89 o 5 4 3 0.00 -0.10 0.15 o 6 4 3 23.02 22.01 2.52 o -8 5 3 4.64 5.01 0.49 o -7 5 3 3.69 3.26 0.38 o -6 5 3 29.73 29.56 2.45 o -5 5 3 107.56 113.43 10.90 o -4 5 3 7.34 5.99 0.25 o -3 5 3 10.03 9.60 0.34 o -2 5 3 186.71 167.68 11.66 o -1 5 3 14.87 14.85 1.15 o 0 5 3 7.63 7.93 0.17 o 1 5 3 232.31 217.34 2.03 o 2 5 3 30.29 31.10 1.60 o 3 5 3 0.79 0.95 0.08 o 4 5 3 69.32 72.64 6.40 o 5 5 3 0.07 -0.11 0.17 o 6 5 3 0.99 0.99 0.08 o -7 6 3 15.34 14.71 1.64 o -6 6 3 4.31 4.06 0.26 o -5 6 3 11.45 11.28 1.13 o -4 6 3 34.08 35.31 2.72 o -3 6 3 46.50 46.34 3.25 o -2 6 3 12.64 11.59 0.55 o -1 6 3 16.75 14.67 0.48 o 0 6 3 13.05 12.90 0.33 o 1 6 3 13.41 14.69 0.45 o 2 6 3 12.99 14.01 1.48 o 3 6 3 33.01 36.15 2.87 o 4 6 3 27.82 28.64 2.59 o 5 6 3 0.00 0.00 0.19 o -6 7 3 9.57 9.29 1.73 o -5 7 3 29.26 30.84 2.55 o -4 7 3 1.77 1.52 0.08 o -3 7 3 4.08 4.00 0.19 o -2 7 3 39.02 38.07 1.51 o -1 7 3 3.18 3.00 0.16 o 0 7 3 1.25 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