#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018356.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_2018356_Fobs loop_ _publ_author_name 'Bek\"o, S\'andor L.' 'Thoms, Silke D.' 'Schmidt, Martin U.' 'Bolte, Michael' _publ_section_title ; Tizanidine and tizanidine hydrochloride: on the correct tautomeric form of tizanidine ; _journal_coeditor_code SK3425 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o28 _journal_page_last o32 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.794 _cell_angle_beta 100.349 _cell_angle_gamma 92.125 _cell_length_a 7.5935 _cell_length_b 10.8712 _cell_length_c 12.8862 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8241 _cod_data_source_file sk3425Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s56 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.01 _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 2 0 0 10758.56 11101.25 187.72 o 3 0 0 153.67 148.14 8.55 o 4 0 0 5279.78 5474.80 179.95 o 5 0 0 145.48 154.31 6.20 o 6 0 0 54.71 59.69 1.78 o 7 0 0 39.18 38.95 1.73 o 8 0 0 50.76 54.01 1.79 o 9 0 0 24.07 24.60 1.83 o -9 1 0 16.63 16.45 2.25 o -8 1 0 418.50 420.50 13.09 o -7 1 0 140.53 162.02 2.52 o -6 1 0 1358.51 1355.57 64.89 o -5 1 0 538.23 539.06 17.02 o -4 1 0 579.63 519.40 16.18 o -3 1 0 4307.17 4204.05 29.76 o -2 1 0 1244.89 1093.80 15.41 o 2 1 0 8154.78 8778.97 107.54 o 3 1 0 632.97 616.33 33.00 o 4 1 0 2202.87 2333.14 126.59 o 5 1 0 47.65 45.21 2.28 o 6 1 0 188.86 199.19 6.69 o 7 1 0 47.87 49.96 1.70 o 8 1 0 26.37 31.20 2.30 o -9 2 0 6.73 6.15 1.99 o -8 2 0 5.99 7.60 1.56 o -7 2 0 156.97 153.62 5.08 o -6 2 0 4.17 3.94 1.33 o -5 2 0 148.01 139.39 2.19 o -4 2 0 376.46 328.28 8.47 o -3 2 0 22.40 29.96 1.42 o -2 2 0 278.35 250.39 7.16 o -1 2 0 5136.47 4914.41 72.74 o 0 2 0 35.24 31.03 2.84 o 1 2 0 4204.24 4017.83 26.75 o 2 2 0 8805.02 8745.50 40.00 o 3 2 0 4003.07 3919.55 183.98 o 4 2 0 7364.85 7950.70 172.59 o 5 2 0 1452.23 1510.04 102.36 o 6 2 0 135.07 142.37 4.78 o 7 2 0 8.98 9.98 1.78 o 8 2 0 57.69 63.17 1.85 o -8 3 0 180.92 170.56 16.53 o -7 3 0 267.06 291.30 6.68 o -6 3 0 123.48 122.31 3.06 o -5 3 0 1150.04 1113.84 34.40 o -4 3 0 692.59 644.29 15.83 o -3 3 0 2622.83 2568.38 56.86 o -2 3 0 1145.48 1110.92 17.93 o -1 3 0 2140.07 2066.91 28.95 o 0 3 0 460.69 416.70 7.10 o 1 3 0 1759.65 1579.09 24.24 o 2 3 0 1676.47 1673.41 11.59 o 3 3 0 90.04 83.68 9.56 o 4 3 0 1283.80 1351.30 8.20 o 5 3 0 83.51 82.59 3.08 o 6 3 0 80.22 86.44 3.53 o 7 3 0 0.70 2.46 1.47 o 8 3 0 19.89 22.48 1.91 o -8 4 0 8.71 11.57 2.43 o -7 4 0 1287.99 1277.77 8.17 o -6 4 0 127.59 113.06 3.34 o -5 4 0 6.69 9.60 1.71 o -4 4 0 0.98 1.11 1.32 o -3 4 0 77.55 73.64 2.02 o -2 4 0 3907.91 4132.64 45.00 o -1 4 0 250.80 234.03 3.58 o 0 4 0 0.02 3.94 2.04 o 1 4 0 283.05 289.72 13.33 o 2 4 0 374.96 390.65 5.25 o 3 4 0 42.91 35.34 1.62 o 4 4 0 1194.12 1222.96 35.17 o 5 4 0 221.40 232.11 10.21 o 6 4 0 1808.99 1842.76 92.56 o 7 4 0 76.92 70.74 3.89 o 8 4 0 0.11 2.24 2.06 o -8 5 0 103.43 102.90 3.93 o -7 5 0 178.28 175.78 3.25 o -6 5 0 68.84 68.85 2.33 o -5 5 0 1156.37 1132.61 12.65 o -4 5 0 48.63 50.87 1.83 o -3 5 0 197.66 183.26 3.94 o -2 5 0 142.50 102.86 2.46 o -1 5 0 799.03 788.48 9.71 o 0 5 0 60.66 86.89 2.72 o 1 5 0 89.79 90.75 2.54 o 2 5 0 2416.01 2562.01 12.53 o 3 5 0 544.45 557.64 4.47 o 4 5 0 2.65 1.46 1.62 o 5 5 0 308.39 313.94 9.99 o 6 5 0 924.67 888.60 47.46 o 7 5 0 198.67 189.07 3.65 o 8 5 0 208.57 182.90 5.74 o -8 6 0 196.96 208.34 16.79 o -7 6 0 215.45 236.63 4.01 o -6 6 0 137.80 144.63 5.12 o -5 6 0 1031.45 1054.45 35.29 o -4 6 0 232.89 237.34 8.60 o -3 6 0 272.17 322.19 4.14 o -2 6 0 1323.76 1395.35 9.86 o -1 6 0 58.34 52.12 2.94 o 0 6 0 394.97 402.85 7.34 o 1 6 0 1194.17 1219.36 17.51 o 2 6 0 443.64 494.48 4.30 o 3 6 0 84.05 87.63 2.03 o 4 6 0 165.78 171.45 7.92 o 5 6 0 164.71 163.55 2.72 o 6 6 0 42.70 41.85 3.14 o 7 6 0 36.09 35.98 2.10 o -7 7 0 62.32 57.90 2.25 o -6 7 0 72.42 75.54 3.84 o -5 7 0 1681.97 1627.02 37.87 o -4 7 0 203.36 213.54 3.25 o -3 7 0 232.37 258.55 4.36 o -2 7 0 588.45 618.86 12.84 o -1 7 0 0.73 1.50 2.04 o 0 7 0 905.99 878.91 8.01 o 1 7 0 190.65 203.03 10.68 o 2 7 0 117.16 108.21 2.47 o 3 7 0 26.79 35.07 2.04 o 4 7 0 940.92 947.74 44.50 o 5 7 0 585.04 598.73 17.91 o 6 7 0 68.40 70.76 2.15 o 7 7 0 2.26 3.62 1.79 o -7 8 0 190.28 180.42 2.99 o -6 8 0 0.86 2.91 1.98 o -5 8 0 26.11 26.16 2.18 o -4 8 0 199.54 183.16 2.81 o -3 8 0 2751.55 2799.60 32.78 o -2 8 0 142.36 141.53 3.88 o -1 8 0 1750.77 1831.08 14.06 o 0 8 0 7.00 8.48 2.00 o 1 8 0 1594.55 1635.96 78.87 o 2 8 0 96.40 100.65 2.27 o 3 8 0 525.18 542.29 8.60 o 4 8 0 915.45 911.58 30.08 o 5 8 0 125.46 122.66 2.26 o 6 8 0 17.40 21.07 2.14 o -6 9 0 182.52 167.16 3.23 o -5 9 0 451.17 458.71 4.69 o -4 9 0 277.07 257.04 9.70 o -3 9 0 4.40 6.75 3.28 o -2 9 0 4097.23 3914.21 25.46 o -1 9 0 542.03 538.19 6.71 o 0 9 0 140.94 137.52 3.63 o 1 9 0 846.87 861.13 6.80 o 2 9 0 864.64 830.65 35.58 o 3 9 0 56.22 54.32 2.20 o 4 9 0 3.56 4.54 1.68 o 5 9 0 95.64 91.72 3.74 o 6 9 0 4.73 5.69 1.90 o -6 10 0 12.61 16.09 2.08 o -5 10 0 44.79 42.66 2.44 o -4 10 0 221.79 209.33 5.38 o -3 10 0 602.75 591.89 7.77 o -2 10 0 316.83 290.97 5.16 o -1 10 0 667.12 629.18 7.18 o 0 10 0 468.99 443.07 6.11 o 1 10 0 1228.72 1264.92 25.64 o 2 10 0 810.45 789.98 31.08 o 3 10 0 1.00 2.62 1.95 o 4 10 0 8.22 8.26 2.11 o 5 10 0 199.12 204.70 6.44 o -5 11 0 0.15 2.26 2.87 o -4 11 0 8.39 13.49 3.61 o -3 11 0 16.28 17.24 3.77 o -2 11 0 175.71 185.73 4.89 o -1 11 0 7.69 6.88 2.98 o 0 11 0 6.76 7.67 2.39 o 1 11 0 64.48 53.71 3.73 o 2 11 0 266.41 252.03 11.09 o 3 11 0 0.68 4.30 1.99 o 4 11 0 24.68 24.79 4.97 o -4 12 0 60.05 57.43 4.52 o -3 12 0 12.43 13.61 3.69 o -2 12 0 3.99 6.06 2.57 o -1 12 0 28.46 39.93 3.67 o 0 12 0 37.88 36.56 3.61 o 1 12 0 3.07 7.82 2.46 o 2 12 0 2.07 2.65 2.89 o 3 12 0 125.29 129.38 6.48 o -1 13 0 174.57 196.83 5.38 o 0 13 0 96.27 107.84 4.43 o -1 -13 1 4.73 4.83 3.46 o 0 -13 1 362.37 348.74 5.74 o 1 -13 1 101.41 117.92 4.79 o -3 -12 1 85.18 78.60 3.33 o -2 -12 1 57.67 67.98 4.15 o -1 -12 1 70.04 69.36 3.08 o 0 -12 1 38.63 46.95 3.49 o 1 -12 1 361.69 370.90 5.93 o 2 -12 1 77.15 79.51 4.27 o 3 -12 1 103.72 117.63 4.74 o 4 -12 1 9.24 8.11 2.90 o -4 -11 1 86.13 84.47 2.41 o -3 -11 1 0.09 3.75 2.39 o -2 -11 1 48.85 45.58 2.70 o -1 -11 1 89.89 102.25 4.01 o 0 -11 1 798.51 761.91 8.58 o 1 -11 1 162.63 178.61 4.73 o 2 -11 1 0.90 1.97 3.53 o 3 -11 1 46.86 51.98 3.00 o 4 -11 1 251.73 260.30 6.15 o 5 -11 1 554.90 532.58 7.41 o -5 -10 1 57.96 55.82 3.61 o -4 -10 1 0.01 1.74 1.93 o -3 -10 1 298.93 331.44 14.97 o -2 -10 1 1.07 1.93 2.51 o -1 -10 1 139.48 129.69 3.67 o 0 -10 1 70.21 80.45 3.81 o 1 -10 1 29.47 28.96 3.36 o 2 -10 1 4.62 7.40 3.46 o 3 -10 1 75.03 69.54 3.90 o 4 -10 1 63.31 53.94 2.61 o 5 -10 1 196.50 201.64 7.94 o 6 -10 1 14.84 12.99 2.22 o -6 -9 1 423.50 398.72 10.62 o -5 -9 1 28.82 34.37 2.11 o -4 -9 1 21.62 18.77 1.83 o -3 -9 1 369.14 385.82 9.28 o -2 -9 1 117.12 129.74 4.14 o -1 -9 1 367.00 350.59 10.45 o 0 -9 1 0.91 0.86 2.04 o 1 -9 1 383.51 401.75 6.27 o 2 -9 1 53.58 45.12 2.89 o 3 -9 1 544.03 525.69 7.71 o 4 -9 1 690.41 673.47 13.00 o 5 -9 1 112.59 118.64 3.01 o 6 -9 1 10.40 11.05 2.33 o -6 -8 1 517.54 510.28 11.19 o -5 -8 1 0.98 5.65 1.74 o -4 -8 1 208.37 208.96 6.99 o -3 -8 1 102.26 111.38 2.51 o -2 -8 1 116.89 123.28 2.64 o -1 -8 1 381.23 381.15 10.90 o 0 -8 1 19.26 29.19 3.05 o 1 -8 1 1031.93 946.25 9.58 o 2 -8 1 1322.32 1450.29 12.86 o 3 -8 1 465.34 479.18 5.66 o 4 -8 1 245.75 237.00 3.13 o 5 -8 1 170.75 172.21 3.02 o 6 -8 1 107.68 105.58 2.50 o 7 -8 1 60.90 61.64 2.47 o -7 -7 1 47.95 49.92 2.01 o -6 -7 1 57.61 62.47 2.11 o -5 -7 1 75.28 78.89 2.15 o -4 -7 1 8.59 11.07 1.51 o -3 -7 1 46.01 44.77 2.00 o -2 -7 1 1355.71 1359.75 24.57 o -1 -7 1 342.86 343.49 10.44 o 0 -7 1 119.03 136.89 4.15 o 1 -7 1 225.62 258.57 5.33 o 2 -7 1 166.82 165.84 4.65 o 3 -7 1 80.09 73.46 2.58 o 4 -7 1 222.67 212.14 3.51 o 5 -7 1 9.62 8.53 2.03 o 6 -7 1 267.46 286.53 4.90 o 7 -7 1 46.09 42.76 2.16 o -7 -6 1 0.18 2.32 1.70 o -6 -6 1 46.69 47.91 5.01 o -5 -6 1 794.22 793.00 31.46 o -4 -6 1 537.31 516.28 26.80 o -3 -6 1 194.83 201.90 2.84 o -2 -6 1 176.55 204.51 6.03 o -1 -6 1 2202.67 2495.07 53.17 o 0 -6 1 15.46 15.90 3.14 o 1 -6 1 627.71 688.07 8.77 o 2 -6 1 363.03 347.92 4.92 o 3 -6 1 424.43 419.12 5.56 o 4 -6 1 222.29 228.55 3.19 o 5 -6 1 349.89 346.52 3.72 o 6 -6 1 497.75 496.49 7.57 o 7 -6 1 521.96 533.31 10.56 o 8 -6 1 5.97 11.08 3.74 o -8 -5 1 45.11 39.77 2.27 o -7 -5 1 118.73 105.83 6.14 o -6 -5 1 12.77 11.64 1.90 o -5 -5 1 1256.54 1192.16 41.27 o -4 -5 1 12.46 13.28 1.75 o -3 -5 1 121.27 114.65 5.65 o -2 -5 1 13.08 19.46 2.19 o -1 -5 1 5534.73 5800.07 137.02 o 0 -5 1 536.20 546.63 7.63 o 1 -5 1 1038.99 1181.33 12.40 o 2 -5 1 129.94 164.26 3.45 o 3 -5 1 1717.56 1633.49 32.80 o 4 -5 1 33.54 36.18 1.94 o 5 -5 1 31.99 38.85 1.91 o 6 -5 1 5.27 9.41 2.36 o 7 -5 1 149.82 162.02 3.49 o 8 -5 1 347.02 310.25 11.43 o -8 -4 1 16.29 18.81 1.56 o -7 -4 1 6.31 10.65 2.03 o -6 -4 1 211.71 223.17 7.32 o -5 -4 1 1158.98 1166.67 126.92 o -4 -4 1 1838.81 1904.29 20.80 o -3 -4 1 86.46 69.80 3.04 o -2 -4 1 827.54 785.32 7.76 o -1 -4 1 6.38 3.19 1.99 o 1 -4 1 86.28 63.76 2.94 o 2 -4 1 34.36 17.58 1.85 o 3 -4 1 461.03 483.67 10.95 o 4 -4 1 13.18 11.90 1.51 o 5 -4 1 907.49 900.89 7.54 o 6 -4 1 218.11 227.21 25.11 o 7 -4 1 11.62 16.47 2.51 o 8 -4 1 0.04 1.12 2.06 o -8 -3 1 219.26 213.94 4.62 o -7 -3 1 40.31 34.89 3.29 o -6 -3 1 0.18 0.73 1.99 o -5 -3 1 94.29 92.59 9.62 o -4 -3 1 85.57 82.03 2.49 o -3 -3 1 854.02 896.08 61.35 o -2 -3 1 1101.66 1039.96 43.52 o -1 -3 1 2986.00 2822.81 83.80 o 0 -3 1 646.35 618.36 17.71 o 1 -3 1 1710.95 1619.05 20.83 o 2 -3 1 130.20 105.00 3.71 o 3 -3 1 1442.54 1402.07 75.88 o 4 -3 1 742.94 809.59 30.49 o 5 -3 1 1505.04 1482.47 26.27 o 6 -3 1 642.58 647.33 14.59 o 7 -3 1 220.64 226.12 7.39 o 8 -3 1 27.09 25.10 1.84 o -8 -2 1 5.75 6.56 1.63 o -7 -2 1 70.04 60.96 2.07 o -6 -2 1 865.47 822.02 92.59 o -5 -2 1 366.42 324.27 12.38 o -4 -2 1 183.85 267.65 22.90 o -3 -2 1 426.64 422.56 21.00 o -2 -2 1 15070.60 16558.90 264.23 o -1 -2 1 4516.86 4396.56 95.35 o 0 -2 1 3030.05 2822.21 87.93 o 1 -2 1 8.09 7.00 2.05 o 2 -2 1 3332.43 3186.92 46.70 o 3 -2 1 79.46 95.11 2.04 o 4 -2 1 214.87 224.26 2.82 o 5 -2 1 30.28 35.60 2.51 o 6 -2 1 26.37 30.34 1.96 o 7 -2 1 204.89 197.56 4.56 o 8 -2 1 1.56 2.97 1.52 o -9 -1 1 61.09 65.27 1.99 o -8 -1 1 582.50 634.39 16.05 o -7 -1 1 1.32 1.87 2.16 o -6 -1 1 290.90 293.48 3.30 o -5 -1 1 8.68 9.26 1.73 o -4 -1 1 1914.89 1910.41 42.78 o -3 -1 1 1202.97 1322.70 38.20 o -2 -1 1 346.45 410.75 5.92 o -1 -1 1 3663.67 3300.88 36.19 o 1 -1 1 627.07 581.31 6.41 o 2 -1 1 455.22 370.27 4.45 o 3 -1 1 788.82 760.76 18.95 o 4 -1 1 749.48 753.74 13.73 o 5 -1 1 113.83 106.69 3.84 o 6 -1 1 271.18 268.11 2.86 o 7 -1 1 91.46 93.26 4.87 o 8 -1 1 431.00 444.72 8.60 o -9 0 1 55.35 50.60 2.05 o -8 0 1 64.90 66.29 2.19 o -7 0 1 13.62 15.50 1.56 o -6 0 1 408.84 396.02 8.04 o -5 0 1 20.24 18.25 1.49 o -4 0 1 305.84 320.95 10.83 o -3 0 1 439.59 443.91 16.97 o -2 0 1 3530.41 3352.06 102.72 o 1 0 1 85.82 76.03 3.88 o 2 0 1 17692.39 18063.63 76.66 o 3 0 1 129.81 109.76 2.45 o 4 0 1 1.28 1.54 1.28 o 5 0 1 0.00 3.21 1.49 o 6 0 1 724.96 753.86 11.37 o 7 0 1 136.31 134.54 4.12 o 8 0 1 0.01 2.87 1.71 o -9 1 1 154.40 147.35 5.17 o -8 1 1 285.44 284.73 3.09 o -7 1 1 20.45 21.87 2.01 o -6 1 1 204.02 206.08 8.08 o -5 1 1 1212.66 1192.13 35.43 o -4 1 1 325.28 280.75 9.14 o -3 1 1 214.41 244.70 3.28 o -2 1 1 3966.87 3951.41 66.54 o -1 1 1 761.93 663.14 14.30 o 1 1 1 545.31 435.69 17.30 o 2 1 1 6028.27 6150.83 65.95 o 3 1 1 387.64 400.31 4.04 o 4 1 1 285.25 326.04 16.56 o 5 1 1 6.62 8.49 1.76 o 6 1 1 36.05 42.17 1.90 o 7 1 1 36.29 32.71 1.56 o 8 1 1 17.17 21.38 1.97 o -9 2 1 110.16 122.15 5.50 o -8 2 1 1.17 2.62 1.57 o -7 2 1 13.36 12.60 1.54 o -6 2 1 245.24 246.24 6.01 o -5 2 1 98.56 104.88 2.74 o -4 2 1 5.69 6.36 1.62 o -3 2 1 250.97 259.71 12.56 o -2 2 1 161.94 136.38 2.72 o -1 2 1 1046.67 985.48 19.70 o 0 2 1 45.28 46.41 2.66 o 1 2 1 201.93 177.55 6.79 o 2 2 1 1855.63 1959.59 23.51 o 3 2 1 1354.16 1319.76 42.34 o 4 2 1 2923.77 3044.97 40.75 o 5 2 1 78.80 94.04 7.00 o 6 2 1 7.66 11.57 1.65 o 7 2 1 606.97 608.68 40.36 o 8 2 1 525.22 532.86 14.06 o -9 3 1 11.46 16.29 3.80 o -8 3 1 140.49 141.09 6.89 o -7 3 1 78.11 87.11 6.54 o -6 3 1 1047.75 961.26 20.67 o -5 3 1 2194.98 2214.40 67.61 o -4 3 1 944.75 935.10 24.95 o -3 3 1 715.05 750.87 11.27 o -2 3 1 977.98 922.89 20.54 o -1 3 1 1393.67 1304.65 19.28 o 0 3 1 4086.58 3935.77 108.42 o 1 3 1 0.27 0.93 1.16 o 2 3 1 387.05 360.90 7.87 o 3 3 1 5.55 11.28 2.92 o 4 3 1 2708.80 2773.51 64.72 o 5 3 1 33.07 39.38 2.26 o 6 3 1 931.98 997.82 71.14 o 7 3 1 111.59 107.02 6.68 o 8 3 1 20.26 13.59 1.92 o -8 4 1 118.84 118.68 3.31 o -7 4 1 675.51 709.35 16.80 o -6 4 1 9.20 9.72 2.11 o -5 4 1 114.89 134.52 6.25 o -4 4 1 152.42 148.77 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