#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014234.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_2014234_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' _publ_section_title ; 2-Amino-2-thiazoline and its 1:1 organic salt with 2-naphthoxyacetic acid ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o677 _journal_page_last o679 _journal_volume 60 _journal_year 2004 _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 101.974 _cell_angle_gamma 90.000 _cell_length_a 5.8980 _cell_length_b 14.8324 _cell_length_c 10.7092 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file sk1737Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-2-thiazoline _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.35 _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 0.19 5.09 6.73 o 4 0 0 5.89 28.44 22.54 o 6 0 0 5.89 -0.06 37.58 o 1 1 0 2669.08 2597.36 168.87 o 2 1 0 526.66 533.07 9.59 o 3 1 0 534.44 525.65 21.02 o 4 1 0 120.58 138.89 15.86 o 5 1 0 57.86 49.70 15.87 o 6 1 0 132.11 101.88 26.57 o 7 1 0 50.82 1.12 33.56 o 1 2 0 4806.27 4573.39 151.97 o 2 2 0 2.45 7.66 4.78 o 3 2 0 286.18 277.93 14.56 o 4 2 0 3214.36 3325.82 87.14 o 5 2 0 590.85 625.83 26.20 o 6 2 0 0.03 -19.46 20.77 o 7 2 0 44.76 -21.73 32.32 o 1 3 0 1002.37 1055.75 22.66 o 2 3 0 1855.76 1928.29 28.37 o 3 3 0 1354.09 1381.51 30.13 o 4 3 0 24.93 23.75 9.23 o 5 3 0 110.15 112.19 16.79 o 6 3 0 744.44 687.13 42.83 o 7 3 0 136.95 111.60 37.02 o 0 4 0 13565.11 12852.84 216.32 o 1 4 0 276.64 316.07 5.35 o 2 4 0 29.82 11.12 6.53 o 3 4 0 2107.19 2172.15 43.16 o 4 4 0 287.10 278.76 17.97 o 5 4 0 188.04 148.85 16.79 o 6 4 0 0.17 -19.36 19.36 o 7 4 0 221.38 266.79 39.09 o 1 5 0 399.38 463.63 11.19 o 2 5 0 49.67 49.22 6.72 o 3 5 0 636.32 584.35 18.61 o 4 5 0 136.44 147.75 15.14 o 5 5 0 6.14 -8.90 14.51 o 6 5 0 1072.10 1106.12 45.52 o 7 5 0 2.37 3.55 31.64 o 0 6 0 176.36 182.40 6.79 o 1 6 0 320.37 312.94 7.20 o 2 6 0 6.53 8.85 6.26 o 3 6 0 466.02 432.73 16.31 o 4 6 0 4673.97 4814.34 97.75 o 5 6 0 0.53 -5.87 14.51 o 6 6 0 11.15 -19.35 19.35 o 7 6 0 127.63 150.05 35.34 o 1 7 0 290.42 264.81 7.31 o 2 7 0 3.06 0.00 6.26 o 3 7 0 510.38 482.38 15.48 o 4 7 0 37.61 32.11 15.96 o 5 7 0 0.41 0.00 15.93 o 6 7 0 12.05 13.22 26.47 o 0 8 0 7176.62 7308.67 112.56 o 1 8 0 478.49 468.24 10.77 o 2 8 0 4.21 -2.96 7.24 o 3 8 0 1.71 5.11 6.76 o 4 8 0 547.13 530.14 23.99 o 5 8 0 32.32 15.31 16.93 o 6 8 0 0.06 -13.22 26.49 o 1 9 0 1450.09 1489.08 25.40 o 2 9 0 0.32 5.92 7.25 o 3 9 0 814.54 900.65 29.73 o 4 9 0 0.05 -10.18 11.77 o 5 9 0 40.64 32.80 19.61 o 6 9 0 586.15 590.33 48.04 o 0 10 0 2142.91 2199.35 54.21 o 1 10 0 375.57 322.45 9.64 o 2 10 0 1.30 9.84 8.59 o 3 10 0 321.04 344.68 16.14 o 4 10 0 0.13 14.29 15.98 o 5 10 0 101.74 74.33 25.10 o 6 10 0 19.58 -9.30 37.06 o 1 11 0 1.89 -3.96 5.93 o 2 11 0 907.60 939.97 24.72 o 3 11 0 274.10 261.11 15.94 o 4 11 0 3.65 -0.02 15.98 o 5 11 0 40.92 28.59 23.97 o 6 11 0 145.58 65.00 40.95 o 0 12 0 735.24 794.24 28.70 o 1 12 0 484.78 511.55 15.87 o 2 12 0 7.23 14.80 14.49 o 3 12 0 604.32 608.55 26.50 o 4 12 0 35.00 39.06 21.58 o 5 12 0 0.05 -14.34 24.00 o 1 13 0 75.77 64.59 11.30 o 2 13 0 20.46 20.33 11.92 o 3 13 0 272.59 315.93 26.00 o 4 13 0 0.67 14.30 24.00 o 5 13 0 3.54 7.80 29.89 o 0 14 0 1040.60 1078.97 51.43 o 1 14 0 156.00 162.14 14.04 o 2 14 0 20.54 24.74 15.84 o 3 14 0 198.18 220.40 19.94 o 4 14 0 157.81 148.75 25.15 o 5 14 0 12.62 -31.04 43.54 o 1 15 0 208.75 171.23 19.78 o 2 15 0 60.89 62.40 17.39 o 3 15 0 246.60 250.30 24.02 o 4 15 0 1.63 16.61 30.34 o 0 16 0 240.52 286.53 54.50 o 1 16 0 22.13 21.08 19.17 o 2 16 0 8.82 7.13 20.91 o 3 16 0 0.72 19.98 23.64 o 4 16 0 304.99 303.92 40.93 o 1 17 0 66.06 16.52 30.21 o 2 17 0 10.23 -7.60 30.10 o 3 17 0 187.28 165.51 40.95 o 0 18 0 56.09 8.94 37.83 o 1 18 0 25.71 0.00 30.20 o 2 18 0 5.51 -37.24 37.24 o 1 19 0 3.02 50.46 39.34 o -7 0 1 453.19 365.08 58.75 o -5 0 1 97.45 193.98 20.99 o -3 0 1 395.79 502.13 20.46 o 1 0 1 3708.65 3210.48 399.18 o 3 0 1 60.22 102.01 10.31 o 5 0 1 2279.93 2414.47 93.73 o 7 0 1 1.26 35.40 50.06 o -7 1 1 0.12 29.84 32.32 o -6 1 1 7.09 9.84 23.14 o -5 1 1 840.39 863.36 46.88 o -4 1 1 1155.02 1237.95 31.76 o -3 1 1 0.60 5.06 6.69 o -2 1 1 127.07 162.28 4.94 o -1 1 1 1975.06 2366.70 236.67 o 2 1 1 1365.48 1388.04 18.05 o 3 1 1 838.67 910.98 30.77 o 4 1 1 134.81 132.05 14.55 o 5 1 1 3.67 350.28 115.41 o 6 1 1 246.36 272.34 31.16 o 7 1 1 3.25 21.40 37.08 o -7 2 1 266.75 154.77 35.36 o -6 2 1 0.40 -21.29 21.29 o -5 2 1 0.18 38.92 19.83 o -4 2 1 637.22 675.05 33.80 o -3 2 1 43.02 55.01 7.23 o -2 2 1 73.61 64.29 5.15 o -1 2 1 165.83 178.06 5.62 o 0 2 1 238.27 242.66 8.01 o 1 2 1 1359.51 1360.04 18.24 o 2 2 1 658.38 607.50 9.58 o 3 2 1 4.25 2.96 7.26 o 4 2 1 125.46 132.56 14.54 o 5 2 1 909.01 900.71 29.19 o 6 2 1 64.62 126.36 28.27 o 7 2 1 13.83 22.34 37.05 o -7 3 1 0.07 -7.39 33.68 o -6 3 1 41.19 17.72 19.39 o -5 3 1 2432.34 2588.97 71.06 o -4 3 1 32.19 35.36 9.46 o -3 3 1 1.26 -5.08 6.72 o -2 3 1 974.33 1144.46 21.17 o -1 3 1 18864.21 18875.89 419.88 o 0 3 1 154.85 160.23 5.64 o 1 3 1 0.24 -4.44 8.87 o 2 3 1 347.54 359.36 9.68 o 3 3 1 1334.72 1261.84 29.13 o 4 3 1 2.08 1.77 8.41 o 5 3 1 16.70 37.75 15.28 o 6 3 1 34.57 23.51 23.05 o 7 3 1 59.38 118.00 39.14 o -7 4 1 0.00 -14.58 34.16 o -6 4 1 0.24 -21.19 21.19 o -5 4 1 5.07 -10.62 15.83 o -4 4 1 697.84 671.86 25.03 o -3 4 1 18.58 12.75 6.73 o -2 4 1 1290.60 1344.56 22.21 o -1 4 1 194.51 218.80 5.92 o 0 4 1 987.69 995.53 14.68 o 1 4 1 4.16 8.82 6.23 o 2 4 1 762.51 786.10 17.98 o 3 4 1 9.56 2.53 7.50 o 4 4 1 60.88 53.33 14.52 o 5 4 1 174.41 151.26 17.16 o 6 4 1 309.55 362.47 29.86 o 7 4 1 1.08 -5.88 38.94 o -7 5 1 2.62 42.38 31.59 o -6 5 1 29.10 29.70 24.83 o -5 5 1 391.01 381.16 23.72 o -4 5 1 295.66 283.28 14.53 o -3 5 1 2.56 0.03 8.00 o -2 5 1 202.09 208.43 6.75 o -1 5 1 9262.08 9010.30 102.18 o 0 5 1 0.77 0.00 7.28 o 1 5 1 35.46 35.50 5.62 o 2 5 1 0.23 3.58 9.42 o 3 5 1 2492.96 2320.84 48.60 o 4 5 1 94.61 78.17 14.48 o 5 5 1 1.85 -11.86 14.51 o 6 5 1 21.56 14.49 21.24 o 7 5 1 12.98 48.92 60.79 o -7 6 1 456.93 428.39 45.94 o -6 6 1 0.85 3.94 23.13 o -5 6 1 0.77 10.63 20.83 o -4 6 1 260.74 230.26 15.98 o -3 6 1 43.51 31.13 10.19 o -2 6 1 486.82 484.09 13.45 o -1 6 1 7.52 1.61 5.34 o 0 6 1 53.89 35.64 5.94 o 1 6 1 1735.90 1794.46 30.07 o 2 6 1 2305.43 2351.78 42.26 o 3 6 1 2.45 -2.99 7.33 o 4 6 1 94.12 101.89 14.48 o 5 6 1 820.92 798.08 38.94 o 6 6 1 43.04 11.85 21.76 o -7 7 1 0.00 -15.44 45.17 o -6 7 1 56.15 7.03 26.70 o -5 7 1 34.00 43.50 19.10 o -4 7 1 201.40 203.33 15.98 o -3 7 1 30.55 23.72 7.25 o -2 7 1 425.56 354.53 13.43 o -1 7 1 19.57 24.88 5.62 o 0 7 1 439.65 404.80 8.55 o 1 7 1 1.47 2.53 6.71 o 2 7 1 1981.44 1949.02 33.81 o 3 7 1 361.52 333.65 14.70 o 4 7 1 17.04 23.76 13.09 o 5 7 1 11.78 -3.54 15.91 o 6 7 1 124.09 94.46 27.93 o -6 8 1 33.03 35.31 26.49 o -5 8 1 20.01 4.41 19.20 o -4 8 1 68.60 47.51 14.55 o -3 8 1 193.96 178.75 11.81 o -2 8 1 0.48 12.70 6.73 o -1 8 1 132.47 131.22 6.74 o 0 8 1 102.57 105.54 8.51 o 1 8 1 1056.84 988.40 20.93 o 2 8 1 0.00 -2.95 7.23 o 3 8 1 10.00 7.44 7.65 o 4 8 1 37.46 53.47 15.94 o 5 8 1 718.31 712.42 43.98 o 6 8 1 84.51 50.65 25.01 o -6 9 1 58.92 62.53 32.35 o -5 9 1 37.07 14.98 17.97 o -4 9 1 611.05 595.76 21.86 o -3 9 1 4.05 0.00 9.22 o -2 9 1 357.38 328.06 13.48 o -1 9 1 972.32 969.53 19.80 o 0 9 1 398.33 385.63 10.30 o 1 9 1 0.08 7.61 6.73 o 2 9 1 1057.18 1060.78 33.74 o 3 9 1 1728.06 1695.60 40.85 o 4 9 1 42.99 32.10 15.96 o 5 9 1 4.71 -18.19 18.19 o 6 9 1 299.09 278.25 34.51 o -6 10 1 2.91 3.74 37.13 o -5 10 1 0.03 -23.25 23.25 o -4 10 1 196.44 179.72 18.69 o -3 10 1 56.81 56.98 10.33 o -2 10 1 89.00 74.51 9.16 o -1 10 1 61.38 57.06 5.89 o 0 10 1 211.91 172.10 7.16 o 1 10 1 0.04 1.35 7.11 o 2 10 1 1042.98 1086.52 24.19 o 3 10 1 11.62 7.12 15.93 o 4 10 1 0.12 -15.96 15.96 o 5 10 1 359.79 312.51 29.86 o 6 10 1 14.95 10.70 31.91 o -6 11 1 33.61 62.85 61.11 o -5 11 1 859.09 837.49 48.41 o -4 11 1 176.48 177.74 19.61 o -3 11 1 14.35 -0.02 11.90 o -2 11 1 323.36 335.28 14.52 o -1 11 1 1899.65 1880.09 50.13 o 0 11 1 19.91 13.20 8.94 o 1 11 1 2.45 6.43 7.75 o 2 11 1 53.56 43.15 11.85 o 3 11 1 210.59 183.02 18.15 o 4 11 1 34.03 11.48 16.95 o 5 11 1 0.00 -0.89 23.31 o 6 11 1 23.80 63.51 52.62 o -5 12 1 1.97 -9.48 28.30 o -4 12 1 964.30 1038.68 43.51 o -3 12 1 44.94 21.40 15.98 o -2 12 1 679.65 698.33 21.58 o -1 12 1 0.70 -3.25 8.19 o 0 12 1 462.90 517.99 15.20 o 1 12 1 6.96 11.13 11.23 o 2 12 1 274.65 281.13 16.12 o 3 12 1 2.24 -7.12 15.91 o 4 12 1 138.24 98.91 22.40 o 5 12 1 152.42 164.86 30.45 o -5 13 1 260.72 268.84 41.28 o -4 13 1 194.58 163.33 25.18 o -3 13 1 3.20 16.78 15.27 o -2 13 1 58.04 38.58 14.54 o -1 13 1 954.24 1051.95 24.73 o 0 13 1 22.20 4.48 11.31 o 1 13 1 31.75 37.68 11.27 o 2 13 1 42.00 53.22 14.49 o 3 13 1 31.06 14.22 15.91 o 4 13 1 137.22 111.88 28.42 o 5 13 1 2.51 -9.61 38.31 o -5 14 1 0.53 41.75 44.94 o -4 14 1 91.24 84.99 24.79 o -3 14 1 102.07 102.93 21.63 o -2 14 1 121.70 140.84 16.18 o -1 14 1 8.48 2.95 14.51 o 0 14 1 17.07 4.49 11.36 o 1 14 1 137.05 107.69 15.78 o 2 14 1 410.94 374.31 24.95 o 3 14 1 0.40 -0.02 19.50 o 4 14 1 8.81 31.88 30.26 o 5 14 1 299.55 342.40 99.42 o -4 15 1 257.47 208.50 32.02 o -3 15 1 16.58 22.26 22.46 o -2 15 1 287.11 320.18 24.98 o -1 15 1 3.50 58.69 60.61 o 0 15 1 68.44 69.34 15.49 o 1 15 1 18.05 38.54 14.53 o 2 15 1 519.78 626.65 31.59 o 3 15 1 260.80 301.99 26.34 o 4 15 1 6.91 7.10 31.78 o -4 16 1 71.75 97.78 54.89 o -3 16 1 23.20 36.82 30.18 o -2 16 1 63.75 66.34 24.47 o -1 16 1 0.19 11.31 21.33 o 0 16 1 7.31 6.83 18.01 o 1 16 1 157.04 197.70 23.75 o 2 16 1 10.87 -20.86 20.86 o 3 16 1 6.92 21.11 24.64 o 4 16 1 4.87 65.36 47.09 o -3 17 1 8.55 -10.91 32.43 o -2 17 1 129.49 88.91 43.72 o -1 17 1 140.52 144.00 35.89 o 0 17 1 113.50 120.48 23.82 o 1 17 1 0.49 19.98 25.46 o 2 17 1 252.02 278.63 37.10 o 3 17 1 62.92 88.61 55.42 o -2 18 1 10.02 2.77 32.61 o -1 18 1 1.46 -28.32 28.32 o 0 18 1 79.97 91.39 28.32 o 1 18 1 1.91 -32.83 32.83 o 2 18 1 449.68 561.86 43.97 o -1 19 1 189.66 136.75 41.21 o 0 19 1 18.15 12.54 49.21 o 1 19 1 2.88 -71.50 71.50 o -6 0 2 3994.38 4471.46 163.19 o -4 0 2 9.41 22.07 14.40 o -2 0 2 832.49 1049.34 21.97 o 2 0 2 10904.95 11806.88 169.94 o 4 0 2 3.18 17.78 20.96 o 6 0 2 71.79 53.15 37.58 o -7 1 2 0.38 -4.44 35.34 o -6 1 2 186.27 503.03 116.15 o -5 1 2 1515.91 1617.31 45.13 o -4 1 2 153.44 188.75 14.42 o -3 1 2 781.63 926.32 25.04 o -2 1 2 70.26 98.23 5.13 o -1 1 2 1812.33 2013.49 96.61 o 0 1 2 6154.06 6059.05 435.16 o 1 1 2 509.60 476.31 8.96 o 2 1 2 15.16 316.19 116.43 o 3 1 2 45.42 70.71 7.80 o 4 1 2 181.13 151.60 14.61 o 5 1 2 531.71 533.17 25.16 o 6 1 2 5.86 4.49 26.57 o 7 1 2 147.22 153.08 42.25 o -7 2 2 1.99 4.40 35.32 o -6 2 2 179.61 173.73 24.83 o -5 2 2 840.90 916.00 47.65 o -4 2 2 40.25 35.37 8.91 o -3 2 2 175.53 165.51 7.08 o -2 2 2 10623.65 13513.00 298.61 o -1 2 2 3808.45 4062.63 70.86 o 1 2 2 0.95 0.00 18.44 o 2 2 2 487.81 448.24 12.33 o 3 2 2 890.94 1025.09 22.00 o 4 2 2 2.46 5.97 9.37 o 5 2 2 429.15 404.47 25.04 o 6 2 2 15.01 19.72 28.08 o 7 2 2 127.45 129.27 56.25 o -7 3 2 10.00 32.07 29.42 o -6 3 2 30.97 8.16 17.93 o -5 3 2 440.51 464.45 27.23 o -4 3 2 2.78 0.03 7.89 o -3 3 2 115.09 125.97 7.27 o -2 3 2 0.01 -1.78 5.62 o -1 3 2 13280.86 13503.78 211.69 o 0 3 2 4950.29 4670.36 195.71 o 1 3 2 2402.71 2388.73 37.13 o 2 3 2 27.29 38.47 5.63 o 3 3 2 1093.17 1095.21 24.56 o 4 3 2 2826.03 2850.61 72.07 o 5 3 2 23.99 0.03 15.91 o 6 3 2 6.26 3.66 23.90 o 7 3 2 2.35 -35.11 57.80 o -7 4 2 8.89 -29.39 29.39 o -6 4 2 237.83 220.15 24.79 o -5 4 2 191.59 185.42 17.93 o -4 4 2 0.34 5.10 14.71 o -3 4 2 558.42 528.72 15.96 o -2 4 2 620.00 619.81 11.03 o -1 4 2 5886.17 6112.63 67.10 o 0 4 2 23.41 21.46 8.00 o 1 4 2 3226.55 3019.86 48.39 o 2 4 2 360.69 343.55 11.03 o 3 4 2 1599.05 1729.66 39.50 o 4 4 2 0.01 -11.77 11.77 o 5 4 2 176.57 197.11 20.82 o 6 4 2 28.62 0.00 23.85 o 7 4 2 31.01 8.77 55.39 o -7 5 2 6.88 -5.89 32.75 o -6 5 2 36.23 6.42 21.22 o -5 5 2 26.17 31.83 15.83 o -4 5 2 9.51 22.18 12.81 o -3 5 2 107.38 79.27 8.63 o -2 5 2 255.80 243.42 7.13 o -1 5 2 1908.75 1954.15 25.74 o 0 5 2 582.01 579.95 9.69 o 1 5 2 82.79 80.58 5.65 o 2 5 2 60.22 59.66 6.73 o 3 5 2 146.20 138.09 11.34 o 4 5 2 2480.29 2512.20 72.31 o 5 5 2 1.23 -0.01 14.53 o 6 5 2 5.93 10.65 23.84 o -7 6 2 85.12 59.13 41.26 o -6 6 2 88.56 83.63 28.08 o -5 6 2 158.00 126.85 19.12 o -4 6 2 15.43 7.12 13.44 o -3 6 2 271.78 297.21 14.52 o -2 6 2 10862.65 11796.42 176.99 o -1 6 2 156.70 159.29 6.03 o 0 6 2 11.48 15.89 5.95 o 1 6 2 2196.67 2115.24 37.27 o 2 6 2 459.34 418.47 11.46 o 3 6 2 157.52 176.16 10.38 o 4 6 2 1.40 -2.54 11.86 o 5 6 2 88.24 77.32 15.22 o 6 6 2 68.42 60.72 23.60 o -7 7 2 20.10 96.17 42.81 o -6 7 2 19.90 12.92 28.10 o -5 7 2 72.08 44.32 17.75 o -4 7 2 29.64 39.13 15.90 o -3 7 2 204.37 161.96 11.79 o -2 7 2 27.09 30.57 6.73 o -1 7 2 2376.29 2431.56 35.58 o 0 7 2 332.53 283.89 6.79 o 1 7 2 2755.13 2778.05 48.05 o 2 7 2 17.59 11.84 7.94 o 3 7 2 570.19 520.26 16.33 o 4 7 2 21.73 28.48 15.91 o 5 7 2 1.61 10.17 16.96 o 6 7 2 6.92 19.72 25.06 o -6 8 2 1014.19 959.87 44.17 o -5 8 2 35.85 31.31 17.99 o -4 8 2 2.19 0.00 12.51 o -3 8 2 218.72 220.47 19.84 o -2 8 2 2657.62 2300.99 45.85 o -1 8 2 660.07 666.56 17.83 o 0 8 2 119.38 134.65 8.60 o 1 8 2 22.16 20.36 6.72 o 2 8 2 1339.00 1283.40 30.17 o 3 8 2 319.99 274.10 15.94 o 4 8 2 6.25 7.11 15.93 o 5 8 2 56.69 42.83 23.92 o 6 8 2 11.73 23.37 29.56 o -6 9 2 1.07 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