#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105484.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_2105484_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.641 _cell_angle_gamma 90.000 _cell_length_a 5.4621 _cell_length_b 12.0353 _cell_length_c 10.9309 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.6942 _[local]_cod_data_source_file gp5065judosup7.hkl _[local]_cod_data_source_block judo #BEGIN Tags that were not found in dictionaries: _shelx_title ' Judo in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.68 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4660.57 4634.39 20.73 o 4 0 0 775.91 802.73 8.42 o 6 0 0 578.27 551.95 11.17 o 1 1 0 7712.44 7700.00 21.73 o 3 1 0 1903.59 1936.97 9.85 o 5 1 0 25.67 26.30 1.24 o 7 1 0 355.45 354.26 6.37 o 0 2 0 2572.57 2571.97 14.19 o 2 2 0 390.43 385.73 2.65 o 4 2 0 0.46 2.66 0.56 o 6 2 0 13.07 14.04 1.12 o 1 3 0 2903.96 2962.34 9.66 o 3 3 0 38.50 28.93 0.87 o 5 3 0 179.25 174.74 3.10 o 7 3 0 3.50 5.92 1.28 o 0 4 0 608.74 715.70 4.84 o 2 4 0 1032.59 1000.03 4.89 o 4 4 0 4.07 1.86 0.49 o 6 4 0 13.37 15.04 2.02 o 1 5 0 725.04 780.49 4.17 o 3 5 0 18.86 23.55 0.72 o 5 5 0 1.93 1.45 0.74 o 7 5 0 25.88 29.82 4.08 o 0 6 0 1803.05 1958.08 12.36 o 2 6 0 212.30 187.86 2.29 o 4 6 0 12.08 12.46 0.77 o 6 6 0 11.45 10.92 1.26 o 1 7 0 549.97 588.95 3.99 o 3 7 0 83.14 75.44 1.64 o 5 7 0 1.90 1.10 0.75 o 7 7 0 30.58 32.10 5.64 o 0 8 0 7.09 14.50 1.10 o 2 8 0 58.61 58.35 1.39 o 4 8 0 0.20 0.20 0.66 o 6 8 0 0.03 0.44 0.90 o 1 9 0 1280.90 1221.73 7.88 o 3 9 0 91.39 89.35 2.26 o 5 9 0 195.35 192.01 4.25 o 0 10 0 1445.83 1388.45 13.55 o 2 10 0 1317.08 1289.34 10.21 o 4 10 0 89.28 85.94 2.75 o 6 10 0 48.15 54.71 5.47 o 1 11 0 498.30 491.59 5.74 o 3 11 0 6.72 6.92 0.97 o 5 11 0 19.17 20.95 2.36 o 0 12 0 201.23 201.98 5.32 o 2 12 0 45.45 45.65 2.05 o 4 12 0 241.98 258.87 6.02 o 1 13 0 471.63 468.20 9.06 o 3 13 0 557.16 571.32 8.23 o 0 14 0 714.24 718.79 15.10 o 2 14 0 211.55 216.95 5.27 o 4 14 0 112.24 125.31 14.91 o 1 15 0 175.31 171.67 5.29 o 3 15 0 35.38 35.92 4.30 o 0 16 0 167.74 174.23 6.73 o 2 16 0 24.10 30.21 3.37 o -7 1 1 1.97 4.31 0.98 o -5 1 1 179.16 190.45 3.18 o -3 1 1 487.20 503.29 3.66 o -1 1 1 27.14 37.82 0.51 o 1 1 1 1366.87 1334.43 4.10 o 3 1 1 42.90 34.40 0.96 o 5 1 1 105.13 101.35 2.56 o 7 1 1 2.09 2.12 0.96 o -6 2 1 18.57 20.27 1.48 o -4 2 1 1318.89 1332.90 7.47 o -2 2 1 1146.88 1125.10 4.82 o 0 2 1 705.34 636.52 2.49 o 2 2 1 345.56 340.72 2.45 o 4 2 1 374.11 357.61 4.08 o 6 2 1 215.71 218.74 4.80 o -7 3 1 2.19 2.45 0.85 o -5 3 1 571.27 561.18 5.79 o -3 3 1 1094.49 1100.96 5.38 o -1 3 1 4073.88 4149.07 14.55 o 1 3 1 0.89 1.73 0.22 o 3 3 1 867.86 869.08 6.06 o 5 3 1 1003.55 987.42 8.19 o 7 3 1 22.77 25.59 1.77 o -6 4 1 20.29 19.92 1.47 o -4 4 1 614.24 591.15 5.12 o -2 4 1 750.61 742.38 4.14 o 0 4 1 42.61 50.72 0.66 o 2 4 1 791.28 757.08 4.74 o 4 4 1 166.05 157.56 2.73 o 6 4 1 252.45 259.08 4.77 o -7 5 1 23.77 23.61 3.25 o -5 5 1 2.38 3.13 0.69 o -3 5 1 435.16 450.72 3.31 o -1 5 1 0.88 1.16 0.21 o 1 5 1 1589.60 1672.04 8.64 o 3 5 1 83.34 83.31 1.64 o 5 5 1 0.01 0.51 0.66 o 7 5 1 88.53 84.68 6.65 o -6 6 1 364.78 376.11 6.97 o -4 6 1 517.02 531.87 5.12 o -2 6 1 1842.60 1874.16 15.19 o 0 6 1 2745.36 2751.44 12.47 o 2 6 1 533.62 525.71 4.16 o 4 6 1 1794.48 1797.47 10.43 o 6 6 1 281.45 275.79 5.76 o -5 7 1 419.37 417.57 5.73 o -3 7 1 3315.80 3300.19 18.61 o -1 7 1 804.50 805.01 4.47 o 1 7 1 1450.09 1374.67 8.12 o 3 7 1 1299.01 1287.70 7.62 o 5 7 1 719.33 734.95 8.93 o 7 7 1 305.81 301.63 12.53 o -6 8 1 209.49 217.95 5.57 o -4 8 1 623.39 609.17 6.12 o -2 8 1 796.09 791.93 6.35 o 0 8 1 178.08 156.72 2.40 o 2 8 1 44.20 45.12 1.38 o 4 8 1 882.61 890.41 8.53 o 6 8 1 132.92 129.92 3.76 o -5 9 1 51.86 47.31 2.33 o -3 9 1 440.34 420.00 4.85 o -1 9 1 12.55 17.77 0.69 o 1 9 1 3.25 6.23 0.65 o 3 9 1 8.77 11.84 0.86 o 5 9 1 32.55 32.50 1.80 o -6 10 1 0.37 0.29 1.42 o -4 10 1 0.05 0.62 0.76 o -2 10 1 5.66 6.05 0.77 o 0 10 1 47.15 62.74 1.65 o 2 10 1 81.88 90.67 1.97 o 4 10 1 3.24 1.80 0.82 o 6 10 1 0.01 0.39 1.61 o -5 11 1 58.13 63.79 2.84 o -3 11 1 116.04 112.31 3.03 o -1 11 1 83.73 91.20 2.69 o 1 11 1 26.61 41.16 1.50 o 3 11 1 48.87 51.06 3.18 o 5 11 1 14.66 17.61 1.60 o -4 12 1 206.82 217.19 5.11 o -2 12 1 300.39 294.88 4.93 o 0 12 1 69.90 88.76 2.65 o 2 12 1 35.44 40.10 1.71 o 4 12 1 174.46 175.90 4.95 o -3 13 1 425.20 434.54 6.61 o -1 13 1 81.63 85.91 2.67 o 1 13 1 53.34 64.47 2.47 o 3 13 1 182.05 181.81 4.48 o -4 14 1 32.07 30.53 3.32 o -2 14 1 60.75 65.96 2.43 o 0 14 1 6.28 6.83 1.09 o 2 14 1 0.48 0.29 0.99 o 4 14 1 144.90 144.64 8.51 o -3 15 1 0.02 1.80 2.27 o -1 15 1 149.44 137.34 4.38 o 1 15 1 64.66 57.68 2.83 o 3 15 1 22.62 23.28 4.79 o -2 16 1 166.83 164.66 8.92 o 0 16 1 153.91 161.02 5.12 o 2 16 1 306.10 320.59 11.14 o -6 0 2 672.55 663.57 13.77 o -4 0 2 4.93 8.94 0.73 o -2 0 2 2202.69 2238.63 9.78 o 0 0 2 5493.21 5621.22 25.10 o 2 0 2 4663.59 4822.89 26.47 o 4 0 2 1208.05 1260.92 14.41 o 6 0 2 21.31 23.37 2.03 o -7 1 2 105.21 106.41 3.23 o -5 1 2 454.20 446.72 5.08 o -3 1 2 202.86 168.96 1.57 o -1 1 2 195.14 211.79 1.08 o 1 1 2 16048.27 15853.74 41.30 o 3 1 2 907.55 886.69 5.38 o 5 1 2 185.32 191.69 3.58 o 7 1 2 105.24 102.19 3.42 o -6 2 2 327.75 332.61 5.22 o -4 2 2 4.03 4.50 0.66 o -2 2 2 2094.95 2193.67 8.38 o 0 2 2 772.05 830.63 3.33 o 2 2 2 558.70 604.26 3.39 o 4 2 2 223.63 219.76 3.44 o 6 2 2 16.24 15.45 1.23 o -7 3 2 8.24 9.84 1.35 o -5 3 2 20.90 21.90 1.19 o -3 3 2 86.48 112.52 1.45 o -1 3 2 415.30 399.53 2.42 o 1 3 2 151.82 162.75 1.28 o 3 3 2 175.36 166.95 2.04 o 5 3 2 4.42 3.00 0.65 o 7 3 2 0.45 0.49 1.01 o -6 4 2 132.64 132.31 3.28 o -4 4 2 288.76 274.30 3.58 o -2 4 2 0.60 2.99 0.28 o 0 4 2 2322.18 2361.36 9.17 o 2 4 2 1561.26 1507.29 6.88 o 4 4 2 56.71 54.24 1.58 o 6 4 2 17.44 18.73 1.49 o -7 5 2 302.83 324.06 12.22 o -5 5 2 351.51 340.34 4.08 o -3 5 2 81.16 61.49 1.10 o -1 5 2 1359.71 1322.78 6.51 o 1 5 2 3694.87 3907.30 14.59 o 3 5 2 916.41 895.97 5.82 o 5 5 2 2.89 2.70 0.67 o 7 5 2 0.21 -3.57 3.57 o -6 6 2 191.96 185.97 4.55 o -4 6 2 33.54 37.46 1.33 o -2 6 2 13.99 9.47 0.55 o 0 6 2 1276.07 1320.95 6.53 o 2 6 2 1118.98 1158.40 7.82 o 4 6 2 71.66 67.71 1.98 o 6 6 2 4.05 2.90 0.96 o -5 7 2 3.30 3.97 0.73 o -3 7 2 93.54 80.43 1.62 o -1 7 2 26.25 26.24 0.86 o 1 7 2 203.02 217.22 2.38 o 3 7 2 0.84 0.13 0.39 o 5 7 2 0.08 -0.08 0.73 o -6 8 2 40.37 46.53 2.42 o -4 8 2 346.58 334.77 4.72 o -2 8 2 122.21 124.27 2.32 o 0 8 2 448.39 462.20 4.01 o 2 8 2 295.53 279.21 4.01 o 4 8 2 5.87 7.09 0.96 o 6 8 2 37.04 39.88 2.33 o -5 9 2 57.94 62.06 2.62 o -3 9 2 66.58 62.35 1.97 o -1 9 2 795.28 795.62 5.40 o 1 9 2 504.58 473.03 4.92 o 3 9 2 662.08 649.96 7.09 o 5 9 2 37.70 35.42 2.15 o -6 10 2 17.46 17.53 2.58 o -4 10 2 85.06 85.81 2.91 o -2 10 2 1.40 -0.37 0.67 o 0 10 2 729.31 717.78 6.02 o 2 10 2 830.04 773.41 7.22 o 4 10 2 29.30 27.39 1.83 o 6 10 2 52.19 40.17 4.60 o -5 11 2 0.11 0.29 1.04 o -3 11 2 52.06 55.08 2.29 o -1 11 2 95.01 87.25 2.47 o 1 11 2 108.04 100.81 2.24 o 3 11 2 225.43 220.27 3.96 o 5 11 2 9.81 9.47 1.54 o -4 12 2 0.21 0.60 0.97 o -2 12 2 227.16 242.68 4.49 o 0 12 2 0.04 -0.17 0.67 o 2 12 2 2.00 1.29 0.63 o 4 12 2 131.78 120.84 4.03 o -3 13 2 177.76 186.53 4.95 o -1 13 2 117.59 114.73 2.97 o 1 13 2 435.54 419.36 6.60 o 3 13 2 108.97 107.67 3.44 o -4 14 2 90.84 81.72 8.39 o -2 14 2 346.17 352.47 5.92 o 0 14 2 444.81 437.98 7.54 o 2 14 2 406.96 418.12 7.62 o 4 14 2 193.29 182.10 13.68 o -3 15 2 107.43 106.14 7.12 o -1 15 2 205.83 219.10 5.53 o 1 15 2 576.16 575.98 8.54 o 3 15 2 152.97 142.55 11.79 o -2 16 2 13.43 12.11 3.67 o 0 16 2 122.76 124.09 4.62 o 2 16 2 140.09 149.05 8.81 o -1 17 2 7.18 7.15 3.37 o -7 1 3 61.08 60.86 2.34 o -5 1 3 159.10 174.78 2.88 o -3 1 3 2102.00 2147.97 8.06 o -1 1 3 4545.35 4616.28 14.72 o 1 1 3 885.32 886.50 4.18 o 3 1 3 337.34 331.38 2.49 o 5 1 3 181.62 172.62 3.47 o 7 1 3 89.69 93.93 3.89 o -6 2 3 52.17 52.36 2.06 o -4 2 3 1174.39 1163.54 6.72 o -2 2 3 3849.24 4073.81 14.90 o 0 2 3 5957.67 6013.47 23.51 o 2 2 3 97.79 80.15 1.20 o 4 2 3 367.29 365.92 4.62 o 6 2 3 413.31 418.02 6.10 o -7 3 3 1.25 3.35 1.14 o -5 3 3 25.27 21.88 1.18 o -3 3 3 1417.53 1483.00 6.53 o -1 3 3 867.28 908.60 3.54 o 1 3 3 309.80 363.61 2.15 o 3 3 3 120.85 114.68 1.83 o 5 3 3 85.01 83.27 2.44 o 7 3 3 136.34 140.81 6.81 o -6 4 3 81.34 77.11 2.56 o -4 4 3 6.54 5.14 0.55 o -2 4 3 26.12 22.18 0.49 o 0 4 3 100.93 91.61 1.36 o 2 4 3 1005.44 1078.54 5.47 o 4 4 3 4.20 4.17 0.71 o 6 4 3 81.00 79.46 2.86 o -7 5 3 0.09 2.48 1.37 o -5 5 3 303.56 302.55 3.66 o -3 5 3 0.64 2.51 0.32 o -1 5 3 213.98 206.74 1.97 o 1 5 3 677.53 679.87 4.00 o 3 5 3 9.20 11.41 0.68 o 5 5 3 180.75 183.00 3.66 o 7 5 3 0.87 1.02 2.01 o -6 6 3 6.07 6.08 0.99 o -4 6 3 38.97 41.09 1.37 o -2 6 3 1627.20 1652.06 9.34 o 0 6 3 10.72 6.22 0.41 o 2 6 3 345.68 337.51 2.87 o 4 6 3 212.08 199.82 3.86 o 6 6 3 77.79 74.65 2.83 o -5 7 3 311.13 316.68 4.41 o -3 7 3 687.43 661.62 6.25 o -1 7 3 1788.56 1736.71 9.86 o 1 7 3 458.19 448.65 3.64 o 3 7 3 33.30 37.79 1.33 o 5 7 3 676.68 670.69 8.52 o -6 8 3 63.64 66.74 2.69 o -4 8 3 518.99 499.55 6.08 o -2 8 3 3145.44 3070.69 15.70 o 0 8 3 813.51 772.94 5.07 o 2 8 3 555.70 548.70 5.58 o 4 8 3 361.88 372.17 5.35 o 6 8 3 238.13 245.28 7.24 o -5 9 3 211.89 221.15 4.61 o -3 9 3 591.23 575.02 6.87 o -1 9 3 982.82 936.79 7.14 o 1 9 3 259.21 257.38 3.15 o 3 9 3 26.90 28.75 1.19 o 5 9 3 243.88 248.65 6.23 o -6 10 3 4.94 6.13 1.90 o -4 10 3 8.18 6.14 1.02 o -2 10 3 18.12 18.87 1.27 o 0 10 3 36.13 42.73 1.50 o 2 10 3 25.80 34.22 1.36 o 4 10 3 6.06 5.69 0.99 o -5 11 3 135.19 125.04 4.23 o -3 11 3 437.39 444.19 6.72 o -1 11 3 565.96 580.84 6.74 o 1 11 3 413.86 431.39 4.70 o 3 11 3 204.35 220.70 4.27 o 5 11 3 92.65 100.32 5.71 o -4 12 3 261.89 263.48 5.58 o -2 12 3 897.51 909.07 9.88 o 0 12 3 435.54 435.09 5.63 o 2 12 3 155.51 173.14 4.11 o 4 12 3 144.65 148.79 4.51 o -5 13 3 5.25 -0.84 2.47 o -3 13 3 104.10 112.14 3.89 o -1 13 3 183.13 189.31 4.05 o 1 13 3 13.15 14.48 1.30 o 3 13 3 2.91 2.21 0.93 o -4 14 3 15.05 10.99 4.47 o -2 14 3 28.84 28.65 1.95 o 0 14 3 63.48 57.98 2.75 o 2 14 3 55.07 56.88 2.82 o 4 14 3 5.64 1.18 2.41 o -3 15 3 37.37 38.96 4.94 o -1 15 3 28.10 20.66 2.00 o 1 15 3 47.07 49.93 2.68 o 3 15 3 121.90 123.47 11.47 o -2 16 3 7.54 5.52 3.03 o 0 16 3 101.40 96.32 5.34 o 2 16 3 15.09 19.32 4.86 o -6 0 4 208.72 207.87 5.70 o -4 0 4 1097.95 1102.57 12.76 o 0 0 4 258.08 296.10 3.93 o 2 0 4 4045.91 4025.55 25.80 o 4 0 4 444.72 414.21 6.97 o 6 0 4 43.04 44.57 4.27 o -7 1 4 153.35 158.23 4.31 o -5 1 4 1122.60 1115.49 8.22 o -3 1 4 3.56 1.05 0.31 o -1 1 4 1671.77 1681.33 6.60 o 1 1 4 1452.89 1500.87 6.56 o 3 1 4 1157.55 1202.60 6.78 o 5 1 4 434.96 439.17 6.15 o 7 1 4 1.97 1.16 1.28 o -6 2 4 60.12 53.08 2.05 o -4 2 4 569.78 581.72 4.36 o -2 2 4 553.48 546.17 3.43 o 0 2 4 553.08 591.24 4.01 o 2 2 4 2385.75 2509.71 11.00 o 4 2 4 203.24 204.53 3.25 o 6 2 4 107.62 105.05 3.08 o -7 3 4 0.07 -0.97 0.97 o -5 3 4 25.11 23.48 1.18 o -3 3 4 65.78 63.26 1.21 o -1 3 4 885.89 1024.97 5.85 o 1 3 4 36.43 37.57 0.89 o 3 3 4 2.41 0.73 0.30 o 5 3 4 57.80 56.41 2.06 o 7 3 4 0.34 0.55 2.51 o -6 4 4 361.43 376.42 6.80 o -4 4 4 272.60 251.35 3.03 o 0 4 4 1066.39 1097.07 5.66 o 2 4 4 1148.99 1196.86 6.27 o 4 4 4 557.28 553.52 5.58 o 6 4 4 18.92 20.96 1.58 o -7 5 4 192.29 199.64 8.43 o -5 5 4 738.61 709.23 6.56 o -3 5 4 827.05 800.44 5.31 o -1 5 4 373.44 316.78 2.33 o 1 5 4 2560.29 2568.07 10.89 o 3 5 4 2039.43 2015.68 10.47 o 5 5 4 289.91 300.17 4.83 o -6 6 4 198.21 202.52 4.53 o -4 6 4 308.57 295.44 3.84 o -2 6 4 12.57 9.45 0.54 o 0 6 4 92.02 81.39 1.84 o 2 6 4 1277.31 1257.98 8.59 o 4 6 4 356.31 346.27 4.93 o 6 6 4 9.90 7.97 1.50 o -5 7 4 5.45 3.90 0.72 o -3 7 4 140.16 129.11 2.22 o -1 7 4 182.42 189.08 1.77 o 1 7 4 106.09 110.75 1.75 o 3 7 4 2.39 3.02 0.62 o 5 7 4 3.76 3.11 0.97 o -6 8 4 140.76 147.62 4.66 o -4 8 4 159.28 172.04 3.90 o -2 8 4 326.40 333.66 3.83 o 0 8 4 816.22 802.82 5.33 o 2 8 4 228.55 202.52 3.19 o 4 8 4 342.34 343.89 5.82 o 6 8 4 49.94 60.93 6.43 o -5 9 4 93.89 100.52 3.09 o -3 9 4 358.83 343.06 5.83 o -1 9 4 16.57 15.71 0.94 o 1 9 4 497.04 484.75 4.37 o 3 9 4 451.36 430.08 4.75 o 5 9 4 14.72 14.07 2.11 o -6 10 4 185.10 170.16 9.43 o -4 10 4 31.44 32.87 2.03 o -2 10 4 16.11 17.81 1.61 o 0 10 4 89.74 87.12 2.06 o 2 10 4 62.55 58.75 1.84 o 4 10 4 181.84 173.85 4.52 o -5 11 4 17.16 10.92 1.31 o -3 11 4 42.26 38.12 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