#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216655.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_2216655_Fobs loop_ _publ_author_name 'Tanke, Robin S.' 'Foxman, Bruce M.' _publ_section_title ; 2-Amino-4-methylbenzothiazole ; _journal_coeditor_code LX2029 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4718 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.968 _cell_angle_gamma 90.000 _cell_length_a 12.8600 _cell_length_b 3.9310 _cell_length_c 15.2080 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7835 _cod_data_source_file lx2029Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ROBINB2 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.03 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2018.98 1680.22 44.37 o 2 0 0 549.73 622.51 14.57 o 3 0 0 384.03 343.07 14.90 o 4 0 0 2000.42 1989.96 38.98 o 5 0 0 1700.72 1907.69 49.29 o 6 0 0 728.78 685.51 40.93 o 7 0 0 407.42 393.64 17.27 o 8 0 0 214.61 235.48 15.36 o 9 0 0 792.17 804.57 28.35 o 10 0 0 43.44 45.38 10.36 o 11 0 0 1617.23 1673.58 74.91 o 12 0 0 140.46 138.66 11.43 o 13 0 0 63.90 103.08 23.66 o 14 0 0 45.84 45.18 12.66 o 15 0 0 4.78 5.31 8.62 o 16 0 0 39.76 40.66 14.22 o 1 1 0 364.19 309.92 7.22 o 2 1 0 5807.01 5541.87 103.65 o 3 1 0 355.08 334.27 8.03 o 4 1 0 28.56 30.22 2.54 o 5 1 0 767.17 749.16 16.74 o 6 1 0 576.82 528.67 14.34 o 7 1 0 1260.31 1271.85 27.59 o 8 1 0 879.98 944.27 22.20 o 9 1 0 334.62 334.19 9.75 o 10 1 0 142.64 141.65 7.51 o 11 1 0 1.63 -2.74 3.25 o 12 1 0 17.93 14.16 4.63 o 13 1 0 49.92 52.02 10.08 o 14 1 0 116.89 135.80 16.78 o 15 1 0 60.33 54.65 9.78 o 0 2 0 904.11 896.34 26.84 o 1 2 0 816.10 827.06 17.29 o 2 2 0 223.86 210.10 7.38 o 3 2 0 253.08 312.62 6.96 o 4 2 0 113.94 117.94 7.68 o 5 2 0 669.03 678.98 18.32 o 6 2 0 20.85 25.23 4.93 o 7 2 0 27.56 26.98 4.62 o 8 2 0 2.05 -1.49 2.86 o 9 2 0 1.99 4.91 9.18 o 10 2 0 15.86 20.48 5.34 o 11 2 0 2.23 5.80 4.36 o 12 2 0 126.64 112.16 10.36 o 13 2 0 18.02 16.86 6.09 o 14 2 0 40.84 52.29 9.16 o 1 3 0 6.02 9.99 2.50 o 2 3 0 33.87 34.83 4.39 o 3 3 0 142.29 161.69 7.49 o 4 3 0 36.32 35.07 3.85 o 5 3 0 17.55 21.24 3.96 o 6 3 0 44.58 43.47 4.92 o 7 3 0 95.32 92.23 6.85 o 8 3 0 0.83 -0.72 2.79 o 9 3 0 19.62 20.64 4.39 o 10 3 0 0.15 -4.21 5.81 o 11 3 0 1.21 3.20 4.65 o 12 3 0 1.25 2.26 4.93 o 0 4 0 9.15 9.14 5.27 o 1 4 0 65.53 67.61 5.51 o 2 4 0 23.69 21.09 3.48 o 3 4 0 46.85 42.37 5.77 o 4 4 0 0.53 0.99 3.13 o 5 4 0 1.24 2.07 3.38 o 6 4 0 6.17 10.23 5.80 o 7 4 0 7.64 9.81 5.13 o 8 4 0 7.65 5.85 5.26 o 9 4 0 0.31 2.42 3.98 o -15 1 1 8.99 10.27 6.56 o -14 1 1 0.19 3.50 5.71 o -13 1 1 3.93 4.33 5.61 o -12 1 1 107.69 117.23 8.81 o -11 1 1 27.77 20.87 5.99 o -10 1 1 44.69 40.29 4.12 o -9 1 1 162.89 157.53 6.32 o -8 1 1 3.53 9.08 2.48 o -7 1 1 0.66 1.76 1.85 o -6 1 1 599.64 674.59 17.34 o -5 1 1 125.13 145.81 6.44 o -4 1 1 4.84 12.79 1.86 o -3 1 1 34.41 39.33 2.63 o -2 1 1 292.39 288.40 8.73 o -1 1 1 1940.05 2079.80 45.20 o 0 1 1 4211.51 4690.15 71.81 o 1 1 1 1413.45 1631.01 25.37 o 2 1 1 2129.01 2197.63 37.24 o 3 1 1 108.72 142.65 5.98 o 4 1 1 218.03 247.58 6.41 o 5 1 1 325.87 332.08 8.23 o 6 1 1 10.41 7.20 1.88 o 7 1 1 22.15 15.75 2.31 o 8 1 1 3.13 10.58 2.67 o 9 1 1 5.82 5.09 2.57 o 10 1 1 52.94 59.68 6.56 o 11 1 1 583.68 601.13 20.45 o 12 1 1 41.04 39.85 6.21 o 13 1 1 55.07 58.05 7.61 o 14 1 1 3.75 6.18 6.07 o 15 1 1 39.23 28.27 8.42 o -14 2 1 14.39 10.81 5.93 o -13 2 1 12.04 14.38 10.31 o -12 2 1 97.32 87.71 10.06 o -11 2 1 4.51 6.53 5.41 o -10 2 1 248.65 220.45 10.68 o -9 2 1 21.10 22.67 7.11 o -8 2 1 194.19 202.24 25.77 o -7 2 1 258.15 266.24 15.12 o -6 2 1 103.07 113.34 21.50 o -5 2 1 173.82 190.19 12.85 o -4 2 1 721.78 715.72 12.21 o -3 2 1 68.58 52.59 5.51 o -2 2 1 0.10 0.68 1.43 o -1 2 1 71.73 77.37 5.87 o 0 2 1 81.99 59.14 2.74 o 1 2 1 53.86 33.28 2.06 o 2 2 1 882.86 966.56 16.48 o 3 2 1 433.47 473.46 10.90 o 4 2 1 315.63 320.22 9.00 o 5 2 1 2.15 -1.90 1.90 o 6 2 1 0.42 -0.14 2.26 o 7 2 1 333.00 324.94 18.10 o 8 2 1 33.64 47.10 6.20 o 9 2 1 136.77 139.55 9.70 o 10 2 1 59.65 63.94 8.05 o 11 2 1 25.92 28.58 6.49 o 12 2 1 64.81 72.12 18.64 o 13 2 1 144.69 175.65 17.37 o 14 2 1 0.03 -4.56 4.90 o -13 3 1 0.49 3.28 8.39 o -12 3 1 143.56 159.29 12.38 o -11 3 1 102.97 111.90 10.92 o -10 3 1 95.56 95.62 8.26 o -9 3 1 2.23 0.09 3.07 o -8 3 1 140.39 138.61 8.36 o -7 3 1 415.14 383.26 26.14 o -6 3 1 286.07 258.77 10.79 o -5 3 1 72.78 74.25 5.88 o -4 3 1 26.71 30.00 4.20 o -3 3 1 706.28 730.47 26.52 o -2 3 1 557.91 562.36 18.68 o -1 3 1 1.90 0.44 2.13 o 0 3 1 19.60 16.24 2.52 o 1 3 1 204.04 221.78 8.17 o 2 3 1 329.57 344.64 17.68 o 3 3 1 13.53 19.69 7.23 o 4 3 1 107.76 96.53 5.50 o 5 3 1 139.23 147.33 7.78 o 6 3 1 244.60 267.22 10.92 o 7 3 1 98.17 100.57 6.91 o 8 3 1 72.07 86.16 8.12 o 9 3 1 157.32 144.85 11.47 o 10 3 1 101.37 98.21 9.38 o 11 3 1 85.26 81.58 22.61 o 12 3 1 1.47 6.37 5.36 o -9 4 1 113.06 125.74 10.53 o -8 4 1 102.81 108.78 9.69 o -7 4 1 8.67 3.41 6.22 o -6 4 1 14.17 14.83 4.93 o -5 4 1 289.66 306.55 14.20 o -4 4 1 273.21 270.98 11.31 o -3 4 1 15.63 18.03 3.42 o -2 4 1 3.88 6.79 2.95 o -1 4 1 136.39 142.72 7.43 o 0 4 1 167.06 166.98 16.07 o 1 4 1 33.61 24.58 3.95 o 2 4 1 18.10 17.02 3.47 o 3 4 1 117.18 113.06 8.71 o 4 4 1 90.66 102.04 6.96 o 5 4 1 8.66 16.02 7.96 o 6 4 1 38.00 50.51 6.85 o 7 4 1 161.91 153.93 15.30 o 8 4 1 132.47 144.22 12.56 o 9 4 1 27.66 30.00 5.90 o -16 0 2 0.02 -9.23 9.69 o -15 0 2 4.33 11.21 10.00 o -14 0 2 172.38 190.56 19.88 o -13 0 2 202.81 255.70 16.09 o -12 0 2 176.06 146.33 11.55 o -11 0 2 9.83 1.85 4.36 o -10 0 2 366.38 367.25 24.92 o -9 0 2 317.29 336.57 15.31 o -8 0 2 87.73 88.92 7.61 o -7 0 2 1457.33 1715.77 50.25 o -6 0 2 481.84 451.07 16.44 o -5 0 2 197.41 141.66 7.36 o -4 0 2 4734.70 4362.74 218.10 o -3 0 2 2.07 1.14 1.94 o -2 0 2 572.33 647.60 26.42 o -1 0 2 10014.90 9247.09 192.45 o 0 0 2 8.67 0.95 0.88 o 1 0 2 5097.84 4792.94 238.68 o 2 0 2 4.73 -1.45 1.45 o 3 0 2 4401.17 3843.65 173.46 o 4 0 2 23.34 9.72 2.56 o 5 0 2 36.96 25.96 4.50 o 6 0 2 81.82 67.16 5.96 o 7 0 2 1299.25 1308.84 40.14 o 8 0 2 1515.48 1553.22 37.71 o 9 0 2 664.28 654.56 19.65 o 10 0 2 546.73 507.59 17.14 o 11 0 2 20.07 31.51 6.48 o 12 0 2 157.09 155.52 21.83 o 13 0 2 228.77 198.43 20.14 o 14 0 2 19.80 38.05 11.92 o 15 0 2 28.50 24.50 10.73 o 16 0 2 29.73 42.21 13.81 o -15 1 2 45.13 57.04 9.66 o -14 1 2 11.21 9.63 6.25 o -13 1 2 17.93 16.93 5.85 o -12 1 2 75.05 73.55 7.65 o -11 1 2 393.91 400.55 15.41 o -10 1 2 911.73 902.63 22.47 o -9 1 2 3.18 9.25 2.56 o -8 1 2 85.43 82.56 5.69 o -7 1 2 3.34 -0.06 1.57 o -6 1 2 578.22 582.06 14.27 o -5 1 2 32.23 30.42 2.70 o -4 1 2 588.93 618.40 13.83 o -3 1 2 79.84 64.02 2.42 o -2 1 2 0.27 1.11 1.15 o -1 1 2 83.15 129.09 3.39 o 0 1 2 4486.59 4520.05 136.19 o 1 1 2 18233.95 18214.50 295.56 o 2 1 2 144.16 102.32 3.78 o 3 1 2 638.55 582.00 13.14 o 4 1 2 968.87 1150.24 21.00 o 5 1 2 1426.66 1458.78 27.00 o 6 1 2 1074.94 1143.37 22.29 o 7 1 2 152.69 135.66 6.55 o 8 1 2 5.17 5.00 2.17 o 9 1 2 55.90 58.91 6.62 o 10 1 2 195.30 196.15 8.92 o 11 1 2 72.01 72.65 7.66 o 12 1 2 130.13 115.53 9.47 o 13 1 2 10.32 11.96 5.21 o 14 1 2 33.90 43.28 7.13 o 15 1 2 101.98 98.23 17.15 o -14 2 2 17.42 21.03 15.41 o -13 2 2 44.16 46.77 8.30 o -12 2 2 65.01 57.31 8.42 o -11 2 2 26.56 23.69 5.01 o -10 2 2 106.36 110.95 16.16 o -9 2 2 222.22 208.40 10.03 o -8 2 2 307.60 264.16 13.20 o -7 2 2 5.26 5.95 3.41 o -6 2 2 133.20 136.80 8.17 o -5 2 2 533.34 518.33 26.87 o -4 2 2 348.75 320.00 11.15 o -3 2 2 484.82 477.20 11.78 o -2 2 2 1.45 3.54 1.93 o -1 2 2 275.89 258.91 5.75 o 0 2 2 224.54 212.91 4.55 o 1 2 2 1445.66 1651.94 26.75 o 2 2 2 212.15 205.40 5.64 o 3 2 2 1271.76 1356.20 24.75 o 4 2 2 694.55 741.97 15.65 o 5 2 2 17.43 14.50 2.61 o 6 2 2 27.86 27.50 3.82 o 7 2 2 126.38 89.57 8.66 o 8 2 2 936.29 923.80 31.22 o 9 2 2 346.22 329.30 15.60 o 10 2 2 39.16 41.90 6.68 o 11 2 2 6.41 1.05 4.65 o 12 2 2 105.68 111.66 10.91 o 13 2 2 29.45 29.83 7.75 o 14 2 2 5.01 7.19 6.35 o -13 3 2 5.32 10.02 10.46 o -12 3 2 15.84 5.52 4.00 o -11 3 2 124.70 99.11 7.89 o -10 3 2 2.27 -0.68 2.99 o -9 3 2 39.94 42.73 5.69 o -8 3 2 85.20 71.69 9.56 o -7 3 2 98.98 95.33 6.86 o -6 3 2 89.12 85.83 6.93 o -5 3 2 6.04 7.07 3.80 o -4 3 2 3.07 1.74 2.68 o -3 3 2 32.56 30.18 3.94 o -2 3 2 27.92 23.87 3.39 o -1 3 2 0.42 2.59 1.98 o 0 3 2 110.19 121.01 4.69 o 1 3 2 121.23 118.52 6.70 o 2 3 2 556.88 576.08 20.61 o 3 3 2 276.72 277.81 10.55 o 4 3 2 6.15 9.02 2.44 o 5 3 2 34.89 36.91 3.99 o 6 3 2 154.67 142.78 7.51 o 7 3 2 5.08 5.16 3.56 o 8 3 2 2.60 -0.41 3.38 o 9 3 2 0.01 5.18 6.70 o 10 3 2 58.36 51.39 7.54 o 11 3 2 23.35 20.31 5.78 o 12 3 2 1.86 0.79 4.72 o -9 4 2 4.79 8.11 6.73 o -8 4 2 14.53 19.90 5.54 o -7 4 2 0.10 3.59 8.15 o -6 4 2 2.48 1.50 3.75 o -5 4 2 0.22 1.22 3.85 o -4 4 2 116.07 104.18 7.30 o -3 4 2 0.90 1.43 2.71 o -2 4 2 108.20 99.81 6.04 o -1 4 2 23.74 17.10 5.62 o 0 4 2 15.23 15.88 6.17 o 1 4 2 0.06 1.22 6.66 o 2 4 2 0.22 0.45 3.72 o 3 4 2 4.95 2.46 4.63 o 4 4 2 3.44 11.42 8.76 o 5 4 2 2.64 5.57 5.16 o 6 4 2 0.06 -3.20 3.56 o 7 4 2 71.69 76.01 7.12 o 8 4 2 0.40 -0.22 3.87 o 9 4 2 12.68 4.10 8.15 o -15 1 3 9.15 8.50 6.53 o -14 1 3 0.16 7.05 5.95 o -13 1 3 10.39 1.68 4.92 o -12 1 3 22.02 26.81 6.37 o -11 1 3 39.78 41.17 4.86 o -10 1 3 114.76 123.15 6.73 o -9 1 3 0.18 2.73 2.32 o -8 1 3 49.05 40.90 3.88 o -7 1 3 554.29 620.25 15.57 o -6 1 3 471.83 495.68 11.38 o -5 1 3 465.19 515.09 11.33 o -4 1 3 171.87 195.62 5.15 o -3 1 3 640.44 616.95 11.34 o -2 1 3 618.48 653.31 14.28 o -1 1 3 172.79 176.07 6.14 o 0 1 3 184.78 214.95 5.45 o 1 1 3 4992.96 5320.39 80.04 o 2 1 3 1012.27 1006.64 16.89 o 3 1 3 18.83 13.44 1.95 o 4 1 3 530.32 618.56 13.34 o 5 1 3 417.39 383.68 14.44 o 6 1 3 15.05 19.93 2.68 o 7 1 3 95.41 95.22 5.32 o 8 1 3 62.74 54.97 4.81 o 9 1 3 47.54 45.97 4.82 o 10 1 3 266.22 274.64 10.78 o 11 1 3 106.09 112.84 7.65 o 12 1 3 271.19 270.15 27.55 o 13 1 3 36.86 35.90 6.71 o 14 1 3 11.17 9.58 6.11 o 15 1 3 0.06 -3.76 6.30 o -14 2 3 11.01 18.94 6.64 o -13 2 3 93.21 72.02 9.55 o -12 2 3 6.11 0.59 4.01 o -11 2 3 159.01 158.44 9.73 o -10 2 3 1.78 -0.64 2.88 o -9 2 3 41.84 42.89 7.83 o -8 2 3 385.13 347.06 11.58 o -7 2 3 105.91 115.68 7.06 o -6 2 3 509.16 470.90 15.12 o -5 2 3 533.60 535.08 13.83 o -4 2 3 415.83 452.77 16.45 o -3 2 3 74.79 80.43 6.36 o -2 2 3 668.74 669.75 13.41 o -1 2 3 632.26 622.27 10.64 o 0 2 3 8.05 9.80 1.58 o 1 2 3 1424.51 1576.58 27.01 o 2 2 3 29.30 25.48 2.09 o 3 2 3 2167.28 2372.57 47.06 o 4 2 3 4.37 3.96 2.17 o 5 2 3 6.09 2.92 2.07 o 6 2 3 42.63 44.65 4.63 o 7 2 3 131.97 132.29 7.74 o 8 2 3 72.32 78.85 8.77 o 9 2 3 3.82 5.18 4.21 o 10 2 3 34.65 32.43 6.18 o 11 2 3 48.12 36.71 7.00 o 12 2 3 263.04 295.32 22.70 o 13 2 3 0.17 1.39 8.87 o 14 2 3 64.97 61.44 9.99 o -12 3 3 16.13 21.21 4.81 o -11 3 3 85.68 91.29 7.65 o -10 3 3 30.93 22.34 4.49 o -9 3 3 105.14 90.35 6.83 o -8 3 3 12.45 3.86 3.27 o -7 3 3 182.13 186.07 10.96 o -6 3 3 85.21 94.92 12.46 o -5 3 3 1.96 0.73 2.96 o -4 3 3 481.62 504.31 18.42 o -3 3 3 625.18 637.64 18.40 o -2 3 3 2.03 -1.05 2.05 o -1 3 3 44.17 46.93 3.42 o 0 3 3 64.19 61.23 3.98 o 1 3 3 80.77 71.11 4.55 o 2 3 3 105.71 94.04 4.48 o 3 3 3 219.25 220.61 7.36 o 4 3 3 20.20 17.13 2.85 o 5 3 3 57.98 62.28 6.34 o 6 3 3 123.00 129.71 7.41 o 7 3 3 20.72 18.22 4.57 o 8 3 3 110.78 114.10 8.83 o 9 3 3 0.03 2.96 4.14 o 10 3 3 63.85 70.25 8.60 o 11 3 3 24.70 13.53 5.36 o 12 3 3 2.32 13.27 6.10 o -9 4 3 50.93 52.29 6.97 o -8 4 3 4.07 2.68 4.40 o -7 4 3 44.91 56.91 11.33 o -6 4 3 109.28 95.41 8.49 o -5 4 3 164.38 167.08 10.26 o -4 4 3 35.27 41.41 13.39 o -3 4 3 19.36 20.05 4.72 o -2 4 3 113.41 108.55 7.77 o -1 4 3 171.75 168.88 9.63 o 0 4 3 17.73 16.14 4.87 o 1 4 3 51.44 40.50 9.90 o 2 4 3 6.13 12.68 4.81 o 3 4 3 79.41 89.73 8.40 o 4 4 3 83.69 82.11 18.25 o 5 4 3 0.60 -3.64 3.64 o 6 4 3 14.57 19.11 6.89 o 7 4 3 2.24 3.21 5.09 o 8 4 3 37.27 36.22 7.94 o 9 4 3 1.01 -0.82 4.05 o -15 0 4 2.45 11.52 12.65 o -14 0 4 98.97 95.78 11.65 o -13 0 4 15.76 20.25 6.52 o -12 0 4 4.93 3.09 4.34 o -11 0 4 76.39 68.20 8.65 o -10 0 4 442.64 428.21 18.78 o -9 0 4 866.37 730.37 26.32 o -8 0 4 212.19 184.72 15.44 o -7 0 4 114.33 175.15 9.43 o -6 0 4 198.19 307.08 19.78 o -5 0 4 1902.49 1983.89 67.45 o -4 0 4 391.79 401.50 13.49 o -3 0 4 7.25 13.48 2.11 o -2 0 4 535.90 544.37 13.47 o -1 0 4 645.39 744.57 21.87 o 0 0 4 66.83 55.85 4.22 o 1 0 4 1815.92 1988.03 53.83 o 2 0 4 1511.55 1513.04 42.15 o 3 0 4 513.76 499.18 13.74 o 4 0 4 3495.04 3556.07 79.64 o 5 0 4 2315.34 2390.20 66.76 o 6 0 4 1727.97 1890.08 54.50 o 7 0 4 675.56 689.41 29.20 o 8 0 4 198.54 169.32 10.50 o 9 0 4 128.44 132.36 11.49 o 10 0 4 16.16 18.11 5.35 o 11 0 4 29.98 28.52 6.68 o 12 0 4 353.82 314.94 25.12 o 13 0 4 46.07 53.22 13.03 o 14 0 4 0.04 -8.32 8.58 o 15 0 4 58.87 55.60 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