#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:03:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105481.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_2105481_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Taouss, Christina' 'Teschmit, Nicole' 'Thomas, Lena' _publ_section_title ; Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns ; _journal_coeditor_code GP5065 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 405 _journal_page_last 413 _journal_volume 69 _journal_year 2013 _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 96.964 _cell_angle_gamma 90.000 _cell_length_a 6.5695 _cell_length_b 8.7346 _cell_length_c 16.2322 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.6937 _cod_data_source_file gp5065buchesup4.hkl _cod_data_source_block buche #BEGIN Tags that were not found in dictionaries: _shelx_title ' Buche in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.23 _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 0 269.05 324.68 2.90 o 4 0 0 134.64 110.28 1.87 o 6 0 0 2204.10 2146.05 22.27 o 8 0 0 74.93 69.03 3.17 o 1 1 0 1462.21 1449.70 4.94 o 2 1 0 1527.22 1602.59 5.90 o 3 1 0 57.15 59.13 0.81 o 4 1 0 1713.19 1684.46 9.45 o 5 1 0 15.04 11.12 0.62 o 6 1 0 3.73 7.48 0.62 o 7 1 0 3.83 2.51 0.72 o 8 1 0 121.21 119.16 3.19 o 9 1 0 64.58 59.67 5.57 o 0 2 0 2605.99 2720.26 12.89 o 1 2 0 66.23 70.68 0.54 o 2 2 0 745.20 742.98 4.28 o 3 2 0 703.56 702.47 4.28 o 4 2 0 1900.51 1913.44 10.03 o 5 2 0 126.83 137.30 2.19 o 6 2 0 314.59 306.66 3.87 o 7 2 0 0.15 -0.26 0.68 o 8 2 0 21.73 20.94 1.43 o 9 2 0 57.44 57.36 4.42 o 1 3 0 6.37 7.83 0.36 o 2 3 0 2492.82 2416.51 11.76 o 3 3 0 318.34 323.82 2.71 o 4 3 0 873.68 874.57 5.80 o 5 3 0 91.96 96.02 1.88 o 6 3 0 12.44 15.03 0.88 o 7 3 0 5.75 5.24 0.72 o 8 3 0 696.61 718.57 8.83 o 9 3 0 3.04 2.02 1.95 o 0 4 0 1716.71 1592.95 12.43 o 1 4 0 11.92 11.74 0.47 o 2 4 0 1603.22 1720.98 8.26 o 3 4 0 109.98 118.39 1.46 o 4 4 0 841.64 840.06 5.20 o 5 4 0 20.62 21.45 0.90 o 6 4 0 23.24 23.57 1.07 o 7 4 0 1.14 1.84 0.63 o 8 4 0 1.38 2.25 0.74 o 1 5 0 250.52 255.56 2.13 o 2 5 0 751.17 704.77 4.49 o 3 5 0 7.53 6.10 0.51 o 4 5 0 862.31 825.04 6.30 o 5 5 0 6.23 5.89 0.61 o 6 5 0 98.91 97.09 2.29 o 7 5 0 8.70 7.88 0.97 o 8 5 0 450.34 445.15 10.57 o 0 6 0 2082.69 2010.33 16.41 o 1 6 0 37.32 36.18 0.82 o 2 6 0 163.28 182.11 2.45 o 3 6 0 36.17 35.22 1.11 o 4 6 0 426.44 423.42 4.37 o 5 6 0 14.68 14.93 0.83 o 6 6 0 606.11 596.06 6.85 o 7 6 0 0.06 0.42 0.78 o 1 7 0 54.98 50.45 0.99 o 2 7 0 616.76 660.49 5.05 o 3 7 0 81.06 68.01 1.71 o 4 7 0 1364.54 1285.42 9.05 o 5 7 0 9.54 9.48 1.10 o 6 7 0 0.27 1.56 0.88 o 7 7 0 1.60 0.95 0.98 o 0 8 0 1939.31 1930.34 14.16 o 1 8 0 163.46 152.79 2.17 o 2 8 0 16.79 16.89 0.81 o 3 8 0 1.19 1.53 0.53 o 4 8 0 8.31 5.92 0.86 o 5 8 0 105.81 116.49 3.13 o 6 8 0 271.73 272.45 5.64 o 7 8 0 0.38 1.48 2.28 o 1 9 0 162.84 158.41 2.68 o 2 9 0 213.33 206.39 3.64 o 3 9 0 3.75 5.03 1.01 o 4 9 0 382.67 367.01 5.72 o 5 9 0 114.29 115.89 3.28 o 6 9 0 0.01 2.48 1.91 o 0 10 0 678.39 647.42 10.30 o 1 10 0 8.15 11.41 0.96 o 2 10 0 63.89 66.04 2.16 o 3 10 0 4.90 6.81 1.02 o 4 10 0 396.84 404.28 6.97 o 5 10 0 43.43 49.76 3.56 o 1 11 0 16.65 17.72 1.81 o 2 11 0 48.50 42.84 3.13 o 3 11 0 0.03 -1.30 1.30 o 4 11 0 54.45 56.69 4.41 o 0 12 0 447.93 458.84 18.66 o 1 12 0 15.92 17.89 4.59 o -9 0 1 41.99 39.81 3.82 o -7 0 1 119.18 113.76 4.42 o -5 0 1 361.80 335.53 4.72 o -3 0 1 1865.05 1947.20 10.49 o -1 0 1 18.19 24.82 0.40 o 1 0 1 965.33 1107.49 5.81 o 3 0 1 190.47 215.26 2.48 o 5 0 1 231.37 236.27 4.39 o 7 0 1 34.51 38.57 2.33 o 9 0 1 290.86 269.43 14.19 o -9 1 1 496.24 493.91 13.52 o -8 1 1 21.00 21.78 1.46 o -7 1 1 181.85 191.36 3.50 o -6 1 1 1.25 1.28 0.56 o -5 1 1 0.50 1.26 0.43 o -4 1 1 21.90 21.41 0.57 o -3 1 1 1593.52 1622.91 6.91 o -2 1 1 0.39 0.76 0.13 o -1 1 1 0.05 3.25 0.13 o 0 1 1 51.56 51.51 0.45 o 1 1 1 4668.26 4451.25 16.26 o 2 1 1 1580.18 1627.60 6.19 o 3 1 1 2093.84 2218.26 8.96 o 4 1 1 125.14 124.76 1.54 o 5 1 1 0.01 0.40 0.40 o 6 1 1 25.38 26.79 0.96 o 7 1 1 129.99 130.16 3.06 o 8 1 1 20.22 22.07 1.47 o 9 1 1 442.06 436.06 18.14 o -9 2 1 41.29 33.32 2.81 o -8 2 1 0.46 0.10 0.73 o -7 2 1 320.45 326.07 4.70 o -6 2 1 9.02 8.44 0.72 o -5 2 1 864.35 825.84 6.52 o -4 2 1 104.46 107.09 1.35 o -3 2 1 251.70 266.00 2.49 o -2 2 1 70.39 71.79 0.91 o -1 2 1 3773.75 3809.30 11.21 o 0 2 1 1058.79 1003.72 2.97 o 1 2 1 599.01 657.13 2.58 o 2 2 1 3.60 4.12 0.21 o 3 2 1 50.10 48.36 0.81 o 4 2 1 52.40 53.13 1.05 o 5 2 1 801.62 801.92 6.33 o 6 2 1 57.30 56.40 1.55 o 7 2 1 3.65 2.91 0.61 o 8 2 1 0.05 -0.81 0.81 o 9 2 1 43.15 43.08 5.40 o -9 3 1 262.15 258.61 7.63 o -8 3 1 26.74 26.62 1.52 o -7 3 1 517.26 516.65 6.43 o -6 3 1 7.31 10.35 1.01 o -5 3 1 224.22 215.63 2.86 o -4 3 1 274.31 297.61 3.42 o -3 3 1 131.60 112.62 1.33 o -2 3 1 64.23 64.30 0.99 o -1 3 1 6605.50 6679.22 30.82 o 0 3 1 26.04 26.84 0.42 o 1 3 1 1.01 0.57 0.16 o 2 3 1 158.38 177.92 1.44 o 3 3 1 27.94 16.89 0.53 o 4 3 1 23.47 24.62 0.81 o 5 3 1 1349.30 1311.70 9.63 o 6 3 1 72.38 76.12 2.51 o 7 3 1 342.75 347.57 7.12 o 8 3 1 2.03 1.95 0.82 o -8 4 1 1.37 2.39 0.74 o -7 4 1 14.57 14.53 0.91 o -6 4 1 0.13 -0.09 0.50 o -5 4 1 2882.80 2853.71 17.28 o -4 4 1 690.75 696.96 4.60 o -3 4 1 152.19 158.73 2.02 o -2 4 1 39.54 40.74 0.75 o -1 4 1 318.66 290.37 2.35 o 0 4 1 213.53 210.21 1.70 o 1 4 1 5041.01 5069.78 21.17 o 2 4 1 559.57 591.86 4.20 o 3 4 1 43.16 44.73 0.73 o 4 4 1 187.58 180.91 2.77 o 5 4 1 61.28 57.83 1.47 o 6 4 1 50.11 48.34 1.60 o 7 4 1 1.62 0.32 0.57 o 8 4 1 1.76 0.91 0.75 o -8 5 1 11.49 10.46 1.44 o -7 5 1 243.92 241.11 3.96 o -6 5 1 46.70 47.89 1.63 o -5 5 1 560.98 557.49 5.18 o -4 5 1 56.17 50.28 1.20 o -3 5 1 895.76 824.42 6.21 o -2 5 1 34.91 33.76 0.79 o -1 5 1 301.02 295.68 2.22 o 0 5 1 184.75 185.85 2.04 o 1 5 1 485.27 503.99 3.12 o 2 5 1 9.32 6.62 0.47 o 3 5 1 152.93 135.74 1.60 o 4 5 1 74.43 68.35 1.53 o 5 5 1 2.67 2.67 0.51 o 6 5 1 6.63 5.90 0.72 o 7 5 1 521.43 523.27 6.57 o 8 5 1 8.02 7.62 4.42 o -8 6 1 43.31 43.10 5.76 o -7 6 1 0.08 -0.51 0.76 o -6 6 1 6.34 6.32 0.81 o -5 6 1 664.34 649.24 5.62 o -4 6 1 29.86 28.88 1.11 o -3 6 1 691.14 633.67 5.06 o -2 6 1 250.55 241.89 2.65 o -1 6 1 590.07 572.14 3.72 o 0 6 1 0.96 1.12 0.37 o 1 6 1 577.71 565.81 3.75 o 2 6 1 38.85 38.44 1.04 o 3 6 1 33.75 29.49 0.95 o 4 6 1 26.70 32.96 1.29 o 5 6 1 247.67 258.61 3.49 o 6 6 1 11.01 10.03 1.09 o 7 6 1 16.19 17.61 1.39 o 8 6 1 34.79 34.71 5.04 o -7 7 1 147.62 144.09 3.83 o -6 7 1 20.31 20.48 1.45 o -5 7 1 2.83 1.10 0.56 o -4 7 1 0.04 0.96 0.58 o -3 7 1 709.69 697.48 6.23 o -2 7 1 123.96 130.07 1.91 o -1 7 1 19.95 19.26 0.66 o 0 7 1 6.17 5.13 0.55 o 1 7 1 21.51 19.18 0.66 o 2 7 1 13.33 12.77 0.66 o 3 7 1 591.72 559.31 5.33 o 4 7 1 76.87 77.53 2.09 o 5 7 1 39.80 45.34 1.87 o 6 7 1 28.17 32.89 1.91 o 7 7 1 106.81 110.61 4.33 o -7 8 1 264.58 280.01 14.37 o -6 8 1 40.31 41.94 2.23 o -5 8 1 502.28 539.58 7.09 o -4 8 1 3.62 3.38 1.14 o -3 8 1 264.66 239.87 3.50 o -2 8 1 3.07 1.55 0.43 o -1 8 1 1391.62 1356.54 7.74 o 0 8 1 132.98 116.90 1.80 o 1 8 1 224.41 229.43 2.94 o 2 8 1 15.02 11.57 0.71 o 3 8 1 150.45 130.75 3.01 o 4 8 1 30.89 28.52 1.53 o 5 8 1 196.43 212.94 4.28 o 6 8 1 0.23 0.87 1.19 o -6 9 1 26.65 26.84 2.67 o -5 9 1 18.80 16.76 1.39 o -4 9 1 1.91 1.83 0.74 o -3 9 1 934.52 922.58 8.31 o -2 9 1 3.67 2.90 0.53 o -1 9 1 207.43 193.56 2.63 o 0 9 1 95.51 95.61 2.13 o 1 9 1 65.36 51.72 1.66 o 2 9 1 3.84 1.86 0.82 o 3 9 1 423.19 413.00 6.96 o 4 9 1 16.74 14.72 1.53 o 5 9 1 0.86 3.37 1.33 o -5 10 1 533.96 570.15 12.23 o -4 10 1 1.52 0.98 0.87 o -3 10 1 21.71 20.15 1.23 o -2 10 1 7.35 6.42 0.90 o -1 10 1 325.03 346.19 4.71 o 0 10 1 0.23 -0.56 0.76 o 1 10 1 515.10 529.03 6.41 o 2 10 1 1.38 2.22 0.83 o 3 10 1 60.72 70.09 2.71 o 4 10 1 23.26 27.54 2.10 o 5 10 1 107.62 101.21 10.22 o -4 11 1 1.03 1.70 2.53 o -3 11 1 90.27 90.77 3.82 o -2 11 1 36.19 37.76 2.12 o -1 11 1 264.35 282.38 6.13 o 0 11 1 35.42 34.63 1.81 o 1 11 1 256.29 256.49 5.01 o 2 11 1 7.45 7.40 1.14 o 3 11 1 41.74 39.25 2.78 o 4 11 1 93.02 92.36 9.86 o -1 12 1 126.87 150.10 7.10 o 0 12 1 150.03 151.58 7.40 o 1 12 1 131.08 145.20 7.03 o 2 12 1 10.55 16.28 3.87 o -8 0 2 7.55 7.73 1.69 o -6 0 2 499.88 471.06 6.22 o -4 0 2 192.45 216.74 2.81 o -2 0 2 0.49 1.59 0.22 o 0 0 2 181.89 193.72 1.60 o 2 0 2 7302.25 7747.96 48.74 o 4 0 2 66.23 49.36 2.12 o 6 0 2 129.15 129.57 3.16 o 8 0 2 212.69 213.29 8.63 o -9 1 2 1.01 -0.11 1.12 o -8 1 2 429.02 429.95 5.91 o -7 1 2 5.19 3.41 0.72 o -6 1 2 132.05 135.48 2.44 o -5 1 2 151.89 151.91 1.89 o -4 1 2 1523.29 1569.36 7.06 o -3 1 2 1.54 2.03 0.25 o -2 1 2 165.94 171.62 1.19 o -1 1 2 220.64 220.96 1.05 o 0 1 2 0.31 2.08 0.13 o 1 1 2 6927.74 6760.66 39.93 o 2 1 2 2750.75 2801.91 12.64 o 3 1 2 192.51 208.87 1.87 o 4 1 2 193.93 181.82 2.04 o 5 1 2 26.97 30.82 0.91 o 6 1 2 162.10 171.91 2.56 o 7 1 2 51.54 49.38 1.73 o 8 1 2 549.14 557.83 8.09 o 9 1 2 19.08 19.75 3.93 o -9 2 2 10.44 7.61 1.56 o -8 2 2 145.27 146.50 3.35 o -7 2 2 1.03 0.36 0.63 o -6 2 2 265.48 253.07 3.46 o -5 2 2 0.16 0.13 0.27 o -4 2 2 137.98 116.30 1.04 o -3 2 2 224.19 259.32 2.08 o -2 2 2 1763.58 1868.52 8.98 o -1 2 2 81.29 81.93 0.52 o 0 2 2 4464.77 4457.21 14.00 o 1 2 2 775.87 750.59 2.74 o 2 2 2 247.40 260.58 1.65 o 3 2 2 321.08 330.63 2.51 o 4 2 2 1078.15 1073.83 6.53 o 5 2 2 3.44 5.46 0.59 o 6 2 2 153.07 153.32 2.76 o 7 2 2 20.06 19.23 1.16 o 8 2 2 16.89 16.05 1.30 o -9 3 2 9.64 9.81 2.17 o -8 3 2 266.24 276.61 4.71 o -7 3 2 77.96 74.77 2.22 o -6 3 2 149.70 150.57 2.48 o -5 3 2 0.95 0.62 0.38 o -4 3 2 11.55 8.73 0.44 o -3 3 2 550.39 581.09 3.59 o -2 3 2 22.88 44.69 0.73 o -1 3 2 9.04 9.04 0.30 o 0 3 2 3847.97 3907.58 13.95 o 1 3 2 186.03 219.59 1.34 o 2 3 2 331.01 307.82 1.80 o 3 3 2 5.44 4.86 0.31 o 4 3 2 54.62 51.40 1.03 o 5 3 2 314.02 318.26 3.66 o 6 3 2 413.42 407.61 4.58 o 7 3 2 0.49 0.46 0.66 o 8 3 2 535.71 551.83 8.17 o -8 4 2 7.04 4.71 0.75 o -7 4 2 15.55 15.38 0.94 o -6 4 2 142.99 135.15 2.62 o -5 4 2 195.48 197.96 2.39 o -4 4 2 976.32 990.44 5.26 o -3 4 2 29.42 24.71 0.66 o -2 4 2 1049.53 1117.23 5.43 o -1 4 2 0.97 1.54 0.23 o 0 4 2 39.93 26.39 0.52 o 1 4 2 321.19 350.67 2.11 o 2 4 2 49.12 41.74 0.66 o 3 4 2 124.37 130.86 1.36 o 4 4 2 3540.41 3460.00 18.59 o 5 4 2 1.77 2.50 0.48 o 6 4 2 129.25 126.49 2.38 o 7 4 2 42.02 40.51 1.72 o 8 4 2 22.26 22.15 1.56 o -8 5 2 407.28 419.14 6.61 o -7 5 2 40.50 39.44 1.62 o -6 5 2 15.07 14.65 0.98 o -5 5 2 182.46 180.72 2.73 o -4 5 2 14.36 17.06 0.84 o -3 5 2 150.76 142.19 1.87 o -2 5 2 475.69 475.09 3.16 o -1 5 2 0.22 0.21 0.22 o 0 5 2 248.00 245.91 2.11 o 1 5 2 61.96 59.44 0.87 o 2 5 2 41.30 25.08 0.77 o 3 5 2 44.08 40.15 0.79 o 4 5 2 793.19 791.73 6.10 o 5 5 2 29.87 30.14 1.14 o 6 5 2 434.86 419.50 6.06 o 7 5 2 3.59 5.77 1.02 o 8 5 2 345.98 370.62 24.68 o -8 6 2 0.01 -1.29 1.61 o -7 6 2 3.92 4.41 0.73 o -6 6 2 228.68 233.34 3.55 o -5 6 2 1.96 1.80 0.51 o -4 6 2 97.46 97.15 1.98 o -3 6 2 82.85 79.74 1.51 o -2 6 2 247.28 235.93 2.42 o -1 6 2 17.69 20.73 0.63 o 0 6 2 1607.21 1553.19 8.58 o 1 6 2 124.85 117.34 1.34 o 2 6 2 5.60 3.16 0.37 o 3 6 2 3.17 2.45 0.35 o 4 6 2 418.86 428.84 4.53 o 5 6 2 3.70 3.20 0.66 o 6 6 2 165.59 167.82 3.67 o 7 6 2 12.36 14.43 1.37 o 8 6 2 72.08 77.12 7.41 o -7 7 2 3.28 4.19 0.93 o -6 7 2 73.25 78.54 2.31 o -5 7 2 72.04 72.56 1.91 o -4 7 2 404.46 384.52 4.56 o -3 7 2 75.55 77.34 1.68 o -2 7 2 28.63 28.29 0.83 o -1 7 2 157.86 150.13 1.73 o 0 7 2 280.65 283.37 2.85 o 1 7 2 10.88 11.61 0.55 o 2 7 2 723.34 701.36 5.98 o 3 7 2 1.09 0.76 0.41 o 4 7 2 27.98 24.42 1.35 o 5 7 2 15.15 14.45 1.51 o 6 7 2 8.89 8.23 1.15 o 7 7 2 18.24 19.63 2.26 o -7 8 2 10.39 9.86 1.86 o -6 8 2 282.23 295.39 5.44 o -5 8 2 0.01 -0.13 0.81 o -4 8 2 298.96 298.85 3.97 o -3 8 2 60.12 54.85 1.41 o -2 8 2 20.38 16.58 0.69 o -1 8 2 21.13 27.76 0.95 o 0 8 2 1258.08 1263.09 9.20 o 1 8 2 13.28 11.94 0.79 o 2 8 2 63.25 48.78 1.59 o 3 8 2 0.60 0.35 0.61 o 4 8 2 340.99 355.31 5.39 o 5 8 2 3.14 3.20 0.87 o 6 8 2 669.37 686.68 10.54 o -6 9 2 1.63 2.21 1.28 o -5 9 2 14.92 16.94 1.41 o -4 9 2 80.26 75.98 2.23 o -3 9 2 32.16 32.35 1.36 o -2 9 2 1.67 2.52 0.48 o -1 9 2 0.18 0.98 0.45 o 0 9 2 36.54 35.37 1.60 o 1 9 2 51.95 45.41 1.65 o 2 9 2 304.36 297.94 5.24 o 3 9 2 4.94 5.89 1.07 o 4 9 2 134.88 124.97 3.61 o 5 9 2 52.55 53.14 2.50 o -5 10 2 4.27 9.03 1.73 o -4 10 2 22.19 21.12 1.29 o -3 10 2 21.38 23.56 1.39 o -2 10 2 256.37 269.32 4.79 o -1 10 2 0.33 1.72 0.74 o 0 10 2 143.15 150.77 3.70 o 1 10 2 69.02 70.00 2.24 o 2 10 2 8.91 7.33 1.09 o 3 10 2 21.87 23.64 1.68 o 4 10 2 466.09 493.31 8.91 o 5 10 2 0.23 3.42 1.84 o -4 11 2 40.94 35.66 3.74 o -3 11 2 0.76 -1.21 1.21 o -2 11 2 259.67 250.81 5.22 o -1 11 2 0.26 0.13 0.87 o 0 11 2 63.44 61.50 2.37 o 1 11 2 67.59 72.63 2.87 o 2 11 2 279.14 273.48 6.33 o 3 11 2 64.98 65.94 3.49 o 4 11 2 301.65 300.56 14.84 o -1 12 2 161.29 163.22 6.13 o 0 12 2 46.09 48.55 4.28 o 1 12 2 4.49 4.74 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