#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017885.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017885_Fobs loop_ _publ_author_name 'Gutierrez, Julio' 'Eisenberg, Rodney' 'Herrensmith, Gabrielle' 'Tobin, Thomas' 'Li, Tonglei' 'Long, Sihui' _publ_section_title ; Polymorphism in 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium chloride ; _journal_coeditor_code FG3203 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o593 _journal_page_last o595 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.393 _cell_angle_beta 84.158 _cell_angle_gamma 70.839 _cell_length_a 6.9961 _cell_length_b 7.9421 _cell_length_c 13.0864 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file fg3203Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fg3203i_shelxl R = New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.26 _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' 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 0 809.68 769.78 13.71 o 3 0 0 68.74 74.93 1.95 o 4 0 0 1784.87 1887.55 35.92 o 5 0 0 449.04 452.23 7.33 o 6 0 0 588.49 585.27 12.19 o 7 0 0 84.18 87.19 4.37 o 8 0 0 106.13 81.42 3.17 o -8 1 0 9.99 3.83 1.23 o -7 1 0 357.85 366.34 10.84 o -6 1 0 10.93 12.93 0.73 o -5 1 0 241.85 245.57 4.12 o -4 1 0 506.90 552.48 7.56 o -3 1 0 442.68 399.05 9.43 o -2 1 0 470.17 479.14 5.91 o -1 1 0 870.36 882.89 12.80 o 0 1 0 0.00 0.77 0.05 o 1 1 0 1011.72 920.90 17.93 o 2 1 0 1381.78 1397.68 36.38 o 3 1 0 553.84 627.73 16.13 o 4 1 0 658.97 701.74 19.35 o 5 1 0 734.02 745.19 12.58 o 6 1 0 227.74 236.69 4.30 o 7 1 0 464.82 471.73 9.14 o 8 1 0 111.09 99.72 4.16 o -7 2 0 10.77 9.21 1.36 o -6 2 0 85.82 92.25 5.40 o -5 2 0 83.82 79.55 2.65 o -4 2 0 1255.38 1264.94 23.94 o -3 2 0 123.43 136.77 2.49 o -1 2 0 277.65 272.59 3.28 o 0 2 0 214.97 221.14 3.19 o 2 2 0 313.97 293.25 3.87 o 4 2 0 264.62 232.98 3.35 o 5 2 0 713.31 711.78 13.38 o 6 2 0 210.94 207.55 4.00 o 7 2 0 236.49 236.76 5.03 o 8 2 0 0.95 0.61 0.66 o -7 3 0 2.44 0.99 1.06 o -6 3 0 20.80 20.52 2.13 o -5 3 0 393.25 383.19 7.57 o -4 3 0 177.11 184.14 3.28 o -3 3 0 479.20 456.95 7.03 o -2 3 0 444.88 505.93 10.35 o -1 3 0 143.17 157.65 1.75 o 0 3 0 265.84 287.03 8.98 o 1 3 0 84.29 86.47 1.21 o 2 3 0 149.06 135.32 1.76 o 3 3 0 424.42 448.84 5.94 o 4 3 0 30.48 23.26 1.04 o 5 3 0 316.11 320.19 4.62 o 6 3 0 33.71 29.64 0.98 o 7 3 0 46.84 44.35 1.21 o 8 3 0 149.57 163.09 6.83 o 9 3 0 26.14 30.69 2.74 o -6 4 0 298.10 315.66 11.00 o -5 4 0 76.79 74.16 3.37 o -4 4 0 64.58 61.08 4.24 o -3 4 0 6.90 7.04 0.86 o -2 4 0 42.45 46.55 0.89 o -1 4 0 535.81 547.20 8.45 o 0 4 0 96.51 80.51 1.43 o 1 4 0 203.85 167.26 1.79 o 2 4 0 1034.52 1014.60 14.80 o 3 4 0 500.38 494.22 6.61 o 4 4 0 100.60 100.00 3.60 o 5 4 0 9.26 8.53 0.34 o 6 4 0 101.21 94.37 1.82 o 7 4 0 458.77 467.05 10.11 o 8 4 0 0.63 -0.01 0.32 o -5 5 0 76.76 70.60 2.88 o -4 5 0 19.04 15.97 0.95 o -3 5 0 7.15 6.62 0.52 o -2 5 0 193.51 191.87 4.02 o -1 5 0 94.22 85.05 1.58 o 0 5 0 581.13 545.39 7.77 o 1 5 0 175.84 175.72 2.99 o 2 5 0 596.23 598.97 24.14 o 3 5 0 90.76 105.96 1.58 o 4 5 0 12.63 16.66 2.70 o 5 5 0 206.39 207.13 3.24 o 6 5 0 347.20 361.27 6.16 o 7 5 0 9.12 7.18 1.07 o 8 5 0 47.00 45.62 2.58 o -5 6 0 0.17 -0.43 0.99 o -4 6 0 49.20 47.16 3.98 o -3 6 0 142.64 144.98 3.90 o -2 6 0 107.19 99.90 2.71 o -1 6 0 237.56 229.89 5.08 o 0 6 0 65.13 65.01 1.20 o 1 6 0 88.33 94.24 2.66 o 2 6 0 39.96 37.74 0.82 o 3 6 0 161.42 168.11 2.81 o 4 6 0 108.24 93.07 1.65 o 5 6 0 649.44 663.89 10.56 o 6 6 0 0.04 0.98 0.35 o 7 6 0 87.83 88.31 2.52 o 8 6 0 9.73 6.43 1.32 o -4 7 0 165.23 162.14 8.18 o -3 7 0 4.25 3.47 0.80 o -2 7 0 206.83 201.44 5.03 o -1 7 0 1.78 1.25 0.70 o 0 7 0 129.15 116.07 7.03 o 1 7 0 197.81 201.18 4.27 o 2 7 0 170.25 167.99 3.96 o 3 7 0 50.57 52.29 1.33 o 4 7 0 246.00 235.86 4.63 o 5 7 0 4.18 3.19 0.52 o 6 7 0 10.31 10.85 0.68 o 7 7 0 36.96 34.55 1.75 o 8 7 0 51.96 50.07 3.18 o -2 8 0 0.00 0.36 1.23 o -1 8 0 0.90 0.46 0.64 o 0 8 0 18.28 16.92 0.98 o 1 8 0 379.81 393.80 9.39 o 2 8 0 31.37 31.03 1.22 o 3 8 0 182.85 188.56 4.65 o 4 8 0 13.34 11.57 1.74 o 5 8 0 5.19 4.89 0.64 o 6 8 0 3.16 3.52 0.71 o 7 8 0 6.04 3.69 0.82 o 0 9 0 19.42 13.92 1.95 o 1 9 0 6.15 5.90 0.87 o 2 9 0 0.53 0.26 0.57 o 3 9 0 6.44 6.36 0.87 o 4 9 0 68.54 76.91 3.11 o 5 9 0 19.42 16.91 1.28 o 6 9 0 221.95 239.36 9.15 o -5 -9 1 0.60 0.13 0.75 o -4 -9 1 12.50 8.62 0.89 o -3 -9 1 7.34 5.44 0.97 o -2 -9 1 300.59 329.09 9.49 o -1 -9 1 8.90 6.88 1.37 o 0 -9 1 337.00 354.59 12.64 o -7 -8 1 127.80 131.53 4.79 o -6 -8 1 18.08 17.57 2.30 o -5 -8 1 24.49 22.40 1.32 o -4 -8 1 29.13 27.97 1.24 o -3 -8 1 70.46 68.61 3.09 o -2 -8 1 6.19 4.18 0.79 o -1 -8 1 238.58 242.78 6.34 o 0 -8 1 2.01 0.59 0.66 o 1 -8 1 188.94 197.96 6.05 o 2 -8 1 0.00 0.03 0.81 o -7 -7 1 32.47 28.78 1.94 o -6 -7 1 8.11 5.95 1.17 o -5 -7 1 52.34 50.31 1.35 o -4 -7 1 427.91 425.85 7.86 o -3 -7 1 0.17 0.03 0.36 o -2 -7 1 634.24 612.36 11.60 o -1 -7 1 9.62 8.82 0.65 o 0 -7 1 452.99 434.92 14.95 o 1 -7 1 14.79 11.52 0.76 o 2 -7 1 25.49 25.60 2.91 o 3 -7 1 64.75 68.06 7.67 o -8 -6 1 129.49 120.39 7.15 o -7 -6 1 39.96 35.95 1.42 o -6 -6 1 96.82 101.10 2.18 o -5 -6 1 26.96 26.49 1.79 o -4 -6 1 41.04 41.60 0.92 o -3 -6 1 48.36 44.95 0.92 o -2 -6 1 85.88 86.95 2.07 o -1 -6 1 3.52 3.36 0.42 o 0 -6 1 32.78 31.69 0.94 o 1 -6 1 559.16 558.86 10.27 o 2 -6 1 477.42 489.00 11.05 o 3 -6 1 651.12 648.09 17.52 o 4 -6 1 643.67 661.90 18.54 o -8 -5 1 6.59 5.83 1.82 o -7 -5 1 93.44 99.75 2.50 o -6 -5 1 293.03 285.00 5.25 o -5 -5 1 296.13 308.39 4.88 o -4 -5 1 630.92 610.02 9.72 o -3 -5 1 484.50 479.23 6.69 o -2 -5 1 104.10 97.48 1.81 o -1 -5 1 78.19 67.27 1.21 o 0 -5 1 213.72 200.42 3.25 o 1 -5 1 292.11 281.43 4.11 o 2 -5 1 67.35 64.58 3.21 o 3 -5 1 103.74 95.12 6.82 o 4 -5 1 8.43 12.15 3.16 o 5 -5 1 23.53 21.37 2.39 o -8 -4 1 0.03 0.46 0.66 o -7 -4 1 220.23 234.20 5.16 o -6 -4 1 84.71 77.88 1.55 o -5 -4 1 95.88 93.87 1.57 o -4 -4 1 0.40 0.24 0.17 o -3 -4 1 38.33 40.77 0.67 o -2 -4 1 425.19 422.38 5.92 o -1 -4 1 360.22 378.82 5.59 o 0 -4 1 1204.49 1190.49 36.95 o 1 -4 1 231.29 242.11 3.31 o 2 -4 1 681.56 668.07 10.47 o 3 -4 1 28.22 30.10 1.34 o 4 -4 1 8.80 12.92 0.66 o 5 -4 1 8.70 5.95 1.37 o 6 -4 1 52.87 49.39 5.28 o -8 -3 1 176.05 184.77 6.96 o -7 -3 1 124.95 126.50 2.85 o -6 -3 1 96.32 94.19 1.83 o -5 -3 1 5.09 5.66 0.28 o -4 -3 1 32.37 35.41 0.74 o -3 -3 1 426.19 426.28 5.18 o -2 -3 1 233.77 236.98 3.28 o 0 -3 1 67.38 77.58 1.09 o 1 -3 1 1271.41 1263.37 45.05 o 2 -3 1 2.70 3.16 0.18 o 3 -3 1 18.87 20.38 0.49 o 4 -3 1 40.91 37.07 1.74 o 5 -3 1 92.59 94.29 1.98 o 6 -3 1 7.56 7.23 0.83 o 7 -3 1 182.30 190.52 8.18 o -8 -2 1 94.77 89.14 3.70 o -7 -2 1 14.46 14.93 0.86 o -6 -2 1 1.93 1.37 0.35 o -5 -2 1 50.75 43.91 0.90 o -4 -2 1 460.96 425.11 5.69 o -3 -2 1 602.37 631.36 10.74 o -1 -2 1 134.06 153.14 2.33 o 0 -2 1 155.76 159.80 3.66 o 1 -2 1 416.41 445.86 5.69 o 2 -2 1 19.09 13.08 0.69 o 3 -2 1 71.21 69.15 0.98 o 4 -2 1 253.94 241.25 3.77 o 5 -2 1 0.01 0.51 0.31 o 6 -2 1 348.30 365.95 9.57 o 7 -2 1 42.38 48.70 2.49 o -8 -1 1 52.17 48.71 3.42 o -7 -1 1 14.24 12.16 0.89 o -6 -1 1 25.22 24.56 0.76 o -5 -1 1 356.31 334.12 8.28 o -4 -1 1 2.01 2.16 0.32 o -3 -1 1 880.06 862.93 16.01 o -2 -1 1 6.02 6.66 0.17 o -1 -1 1 154.94 157.05 2.18 o 0 -1 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9.21 10.08 2.06 o -6 2 1 103.91 103.09 3.49 o -5 2 1 7.12 6.50 0.45 o -4 2 1 132.14 135.49 2.45 o -3 2 1 349.76 352.37 4.77 o -2 2 1 1305.45 1276.81 17.35 o -1 2 1 1734.66 1743.71 54.89 o 1 2 1 1827.67 1700.94 79.62 o 2 2 1 66.26 65.20 0.87 o 3 2 1 7.17 4.22 0.34 o 4 2 1 154.12 145.67 2.41 o 5 2 1 191.28 182.30 3.37 o 6 2 1 48.72 47.45 1.19 o 7 2 1 27.64 26.35 1.06 o 8 2 1 15.91 12.44 1.28 o -7 3 1 49.38 48.14 2.28 o -6 3 1 57.35 52.88 2.09 o -5 3 1 232.36 238.99 6.71 o -4 3 1 825.02 843.10 15.26 o -3 3 1 597.18 618.74 8.49 o -2 3 1 2067.61 2155.41 42.35 o -1 3 1 226.65 232.20 13.40 o 0 3 1 1047.25 1089.36 20.86 o 1 3 1 162.54 155.19 2.24 o 2 3 1 488.61 496.55 6.06 o 3 3 1 174.61 147.48 2.23 o 4 3 1 3.94 4.08 0.20 o 5 3 1 140.03 119.66 3.11 o 6 3 1 7.76 7.06 0.55 o 7 3 1 0.01 0.18 0.40 o 8 3 1 83.73 82.49 2.88 o 9 3 1 15.83 11.87 1.62 o -6 4 1 348.10 355.24 13.42 o -5 4 1 56.80 59.17 1.62 o -4 4 1 298.23 304.69 9.96 o -3 4 1 5.93 7.00 1.43 o -2 4 1 514.83 490.47 7.77 o -1 4 1 257.73 304.04 4.16 o 0 4 1 190.61 233.64 19.10 o 1 4 1 730.45 795.86 10.75 o 2 4 1 224.32 205.05 2.65 o 4 4 1 1.97 4.85 0.78 o 5 4 1 529.34 544.82 8.00 o 6 4 1 38.35 38.69 0.88 o 7 4 1 4.57 5.96 1.10 o 8 4 1 22.26 22.44 1.09 o 9 4 1 17.22 16.47 1.42 o -6 5 1 211.63 232.31 8.72 o -5 5 1 31.80 33.75 3.86 o -4 5 1 117.95 120.82 3.53 o -3 5 1 73.30 67.68 2.55 o -2 5 1 104.53 111.17 5.23 o -1 5 1 67.15 64.38 1.24 o 0 5 1 96.35 92.13 1.31 o 1 5 1 267.83 282.22 4.70 o 2 5 1 605.80 600.96 9.02 o 3 5 1 4.16 5.42 0.26 o 4 5 1 6.34 6.01 0.26 o 5 5 1 1.14 2.57 0.54 o 6 5 1 145.01 147.04 2.74 o 7 5 1 5.92 3.20 0.52 o 8 5 1 242.98 256.75 8.56 o -5 6 1 9.50 6.13 1.44 o -4 6 1 4.91 4.66 0.72 o -3 6 1 12.48 11.81 0.75 o -2 6 1 189.71 184.29 4.10 o -1 6 1 234.49 239.66 5.01 o 0 6 1 392.11 380.97 7.03 o 1 6 1 363.39 369.69 6.93 o 2 6 1 60.58 61.21 1.15 o 3 6 1 0.02 0.79 0.27 o 4 6 1 12.51 14.23 0.62 o 5 6 1 334.90 326.18 8.75 o 6 6 1 54.33 53.56 1.30 o 7 6 1 345.37 336.35 9.01 o 8 6 1 47.67 48.57 3.17 o -4 7 1 0.03 -0.34 1.35 o -3 7 1 0.02 0.19 0.56 o -2 7 1 197.20 196.38 5.23 o -1 7 1 0.03 -0.10 0.44 o 0 7 1 426.38 415.16 8.53 o 1 7 1 200.97 193.09 4.85 o 2 7 1 45.21 42.04 2.65 o 3 7 1 20.57 17.86 0.65 o 4 7 1 354.38 354.01 6.69 o 5 7 1 2.33 1.77 0.42 o 6 7 1 177.32 182.43 3.50 o 7 7 1 0.49 0.43 0.57 o 8 7 1 31.28 31.32 1.64 o -2 8 1 0.93 0.45 1.14 o -1 8 1 26.73 29.27 2.55 o 0 8 1 30.43 30.37 1.40 o 1 8 1 249.29 254.11 12.07 o 2 8 1 19.11 19.33 1.20 o 3 8 1 292.58 287.76 7.23 o 4 8 1 0.75 0.15 0.35 o 5 8 1 277.44 283.04 5.87 o 6 8 1 0.16 0.18 0.56 o 7 8 1 49.56 43.64 1.85 o -1 9 1 5.92 6.21 1.34 o 0 9 1 70.01 74.66 5.23 o 1 9 1 73.13 73.29 2.62 o 2 9 1 155.34 162.58 4.96 o 3 9 1 54.77 53.49 2.34 o 4 9 1 154.19 168.74 5.38 o 5 9 1 46.64 45.44 3.77 o 6 9 1 8.08 10.79 1.15 o 3 10 1 58.02 52.97 11.82 o -5 -9 2 3.67 4.98 0.95 o -4 -9 2 250.56 267.57 8.93 o -3 -9 2 0.77 0.07 1.09 o -2 -9 2 98.63 109.25 3.48 o -1 -9 2 3.82 2.57 0.96 o 0 -9 2 6.71 5.90 1.13 o -6 -8 2 14.02 11.07 1.39 o -5 -8 2 277.19 279.12 8.09 o -4 -8 2 0.59 0.73 0.61 o -3 -8 2 122.97 114.41 3.66 o -2 -8 2 3.70 6.73 0.93 o -1 -8 2 4.47 3.32 0.64 o 0 -8 2 39.76 39.58 1.72 o 1 -8 2 95.00 93.71 3.19 o 2 -8 2 95.16 95.74 5.42 o -7 -7 2 3.71 1.22 0.78 o -6 -7 2 154.68 163.52 3.42 o -5 -7 2 16.13 13.03 0.81 o -4 -7 2 42.09 36.77 1.27 o -3 -7 2 83.02 89.64 2.09 o -2 -7 2 15.17 12.76 1.38 o -1 -7 2 113.60 112.23 2.66 o 0 -7 2 196.37 193.87 5.10 o 1 -7 2 264.78 268.24 6.65 o 2 -7 2 10.45 8.99 1.56 o 3 -7 2 61.68 60.14 4.49 o -8 -6 2 112.02 105.63 4.34 o -7 -6 2 2.30 0.99 0.64 o -6 -6 2 558.99 591.53 13.07 o -5 -6 2 10.75 10.53 0.54 o -4 -6 2 752.65 776.00 13.06 o -3 -6 2 618.48 612.97 9.94 o -2 -6 2 1476.00 1459.20 31.35 o -1 -6 2 1301.15 1307.29 28.90 o 0 -6 2 2306.40 2400.38 92.83 o 1 -6 2 150.95 150.56 3.10 o 2 -6 2 378.98 380.56 9.60 o 3 -6 2 49.00 46.28 4.72 o 4 -6 2 10.27 7.03 1.12 o -8 -5 2 4.78 3.24 1.35 o -7 -5 2 104.89 102.23 2.39 o -6 -5 2 78.45 78.12 1.59 o -5 -5 2 138.52 142.95 2.84 o -4 -5 2 1173.03 1186.86 20.04 o -3 -5 2 46.48 40.03 0.74 o -2 -5 2 957.28 945.32 13.98 o -1 -5 2 11.33 12.56 0.38 o 0 -5 2 37.72 34.87 0.89 o 1 -5 2 727.65 715.18 28.55 o 2 -5 2 36.65 38.33 1.43 o 3 -5 2 768.52 769.40 15.99 o 4 -5 2 1.44 0.84 0.48 o 5 -5 2 456.24 466.72 27.37 o -8 -4 2 21.19 15.31 1.33 o -7 -4 2 59.00 56.85 1.80 o -6 -4 2 180.19 168.49 2.91 o -5 -4 2 660.29 668.53 10.29 o -4 -4 2 888.23 896.17 13.02 o -3 -4 2 330.51 362.68 7.99 o -2 -4 2 283.71 301.41 4.78 o -1 -4 2 43.61 45.45 0.90 o 0 -4 2 332.10 341.51 5.78 o 1 -4 2 71.03 76.56 2.75 o 2 -4 2 778.29 773.60 13.22 o 3 -4 2 13.85 10.22 1.39 o 4 -4 2 352.67 392.94 11.09 o 5 -4 2 4.68 4.93 0.62 o 6 -4 2 18.32 21.41 3.25 o -8 -3 2 3.39 4.19 1.08 o -7 -3 2 105.98 117.58 3.14 o -6 -3 2 166.38 169.93 3.95 o -5 -3 2 790.33 800.43 11.82 o -4 -3 2 4.32 3.80 0.22 o -3 -3 2 211.06 216.09 3.01 o -2 -3 2 272.22 284.89 3.50 o -1 -3 2 1047.41 1133.38 15.92 o 0 -3 2 7.61 4.47 0.32 o 1 -3 2 459.34 451.45 5.53 o 2 -3 2 41.91 53.37 1.06 o 3 -3 2 56.01 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