#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201928.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_2201928_Fobs loop_ _publ_author_name 'Liu, Jia-Geng' 'Xu, Duan-Jun' 'Hung, Chen-Hsiung' _publ_section_title ; 2,2'-Diamino-4,4'-bi-1,3-thiazole ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o312 _journal_page_last o313 _journal_volume 59 _journal_year 2003 _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 92.705 _cell_angle_gamma 90.000 _cell_length_a 5.1512 _cell_length_b 11.4679 _cell_length_c 6.5553 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file cv6169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jg11 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.97 _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 0 501.64 488.80 18.26 o 4 0 0 442.05 452.71 6.87 o 6 0 0 100.90 103.06 6.46 o 1 1 0 813.89 405.33 175.81 o 2 1 0 1453.14 1422.44 10.23 o 3 1 0 415.67 424.52 3.10 o 4 1 0 30.84 21.42 1.12 o 5 1 0 140.08 142.71 3.09 o 6 1 0 6.83 7.26 1.53 o 0 2 0 271.37 291.41 8.07 o 1 2 0 1501.31 1431.67 10.49 o 2 2 0 445.75 307.10 75.84 o 3 2 0 1217.31 844.51 225.46 o 4 2 0 300.18 243.53 57.91 o 5 2 0 240.97 233.68 3.57 o 6 2 0 25.46 23.88 2.52 o 1 3 0 40.76 41.63 0.90 o 2 3 0 24.25 17.96 0.66 o 3 3 0 18.46 11.89 2.25 o 4 3 0 359.05 216.56 88.99 o 5 3 0 22.30 24.01 1.23 o 6 3 0 91.50 100.09 4.56 o 0 4 0 338.96 351.66 10.41 o 1 4 0 428.78 467.35 3.10 o 2 4 0 453.33 440.47 3.36 o 3 4 0 138.89 147.30 2.17 o 4 4 0 70.87 48.12 11.60 o 5 4 0 148.62 147.43 4.27 o 6 4 0 0.33 0.68 0.93 o 1 5 0 33.72 37.51 0.92 o 2 5 0 20.18 24.95 0.88 o 3 5 0 0.81 1.81 0.41 o 4 5 0 2.28 1.72 0.52 o 5 5 0 441.96 440.07 6.86 o 6 5 0 39.04 36.36 4.16 o 0 6 0 179.75 170.46 5.87 o 1 6 0 42.69 31.66 1.06 o 2 6 0 460.86 500.79 5.66 o 3 6 0 657.80 617.93 5.06 o 4 6 0 25.64 23.59 1.30 o 5 6 0 24.99 24.75 2.36 o 6 6 0 50.44 49.48 4.86 o 1 7 0 208.23 253.09 4.01 o 2 7 0 683.06 739.12 5.38 o 3 7 0 0.77 0.66 0.45 o 4 7 0 47.31 45.08 2.12 o 5 7 0 5.72 6.04 1.39 o 0 8 0 1094.25 1136.49 16.88 o 1 8 0 439.97 451.33 5.99 o 2 8 0 374.82 374.55 4.78 o 3 8 0 206.72 211.66 3.89 o 4 8 0 3.25 2.54 0.80 o 5 8 0 13.80 15.47 2.08 o 1 9 0 104.55 106.99 3.80 o 2 9 0 23.70 19.19 1.53 o 3 9 0 6.11 5.01 0.91 o 4 9 0 0.28 0.46 0.63 o 5 9 0 224.30 235.18 6.96 o 0 10 0 307.20 317.04 9.70 o 1 10 0 68.45 74.69 3.41 o 2 10 0 702.45 662.01 10.11 o 3 10 0 14.63 13.58 1.79 o 4 10 0 203.69 214.48 5.50 o 1 11 0 1.29 0.84 0.82 o 2 11 0 16.59 15.71 1.92 o 3 11 0 31.44 30.29 2.54 o 4 11 0 133.43 140.24 5.42 o 0 12 0 4.27 3.40 1.68 o 1 12 0 304.15 314.61 7.77 o 2 12 0 3.51 2.79 1.14 o 3 12 0 236.56 237.51 10.51 o 1 13 0 34.01 33.21 2.85 o 2 13 0 6.95 6.16 1.59 o 3 13 0 7.23 4.63 1.49 o 0 14 0 386.66 407.68 13.84 o 1 14 0 110.94 121.23 5.44 o 2 14 0 4.65 4.44 1.54 o -5 0 1 821.94 793.40 16.12 o -3 0 1 1852.71 1812.93 12.63 o -1 0 1 955.80 1025.69 32.40 o 1 0 1 481.95 490.83 4.38 o 3 0 1 395.83 410.55 5.93 o 5 0 1 0.37 -0.03 0.59 o -6 1 1 2.03 1.29 0.98 o -5 1 1 0.95 1.74 0.93 o -4 1 1 23.02 20.89 1.05 o -3 1 1 196.52 194.92 6.85 o -2 1 1 257.99 256.84 4.23 o -1 1 1 2207.22 2181.66 16.17 o 0 1 1 68.83 70.16 2.33 o 1 1 1 186.05 202.86 1.60 o 2 1 1 2060.15 1948.58 29.08 o 3 1 1 706.03 693.17 5.49 o 4 1 1 480.88 447.33 5.02 o 5 1 1 132.31 127.50 3.01 o 6 1 1 30.64 31.70 1.58 o -6 2 1 277.03 296.72 7.90 o -5 2 1 95.26 101.40 4.10 o -4 2 1 448.15 476.20 4.38 o -3 2 1 11.44 7.12 0.48 o -2 2 1 93.76 87.62 1.31 o -1 2 1 4485.58 4109.54 33.24 o 0 2 1 3980.11 3579.33 29.18 o 1 2 1 0.96 0.45 0.15 o 2 2 1 7.29 7.92 0.51 o 3 2 1 15.56 18.07 0.91 o 4 2 1 9.85 9.09 0.85 o 5 2 1 54.38 52.36 1.78 o 6 2 1 183.61 185.33 3.67 o -6 3 1 12.34 11.68 1.90 o -5 3 1 6.28 4.46 1.08 o -4 3 1 307.59 290.93 3.89 o -3 3 1 21.64 18.60 0.77 o -2 3 1 80.10 106.60 3.55 o -1 3 1 2946.77 2842.91 12.82 o 0 3 1 647.85 675.97 8.98 o 1 3 1 2152.20 2065.13 39.57 o 2 3 1 241.46 234.15 2.47 o 3 3 1 350.24 336.15 4.27 o 4 3 1 196.85 175.07 2.89 o 5 3 1 167.14 185.53 3.36 o 6 3 1 9.96 7.99 1.00 o -6 4 1 125.50 131.73 5.36 o -5 4 1 4.61 3.14 1.06 o -4 4 1 19.80 24.61 1.22 o -3 4 1 1044.98 1054.51 7.13 o -2 4 1 581.56 644.95 10.52 o -1 4 1 169.36 144.45 3.16 o 0 4 1 95.36 92.64 1.85 o 1 4 1 200.56 238.89 3.31 o 2 4 1 24.48 30.92 1.03 o 3 4 1 162.82 157.87 2.69 o 4 4 1 2.59 1.37 0.48 o 5 4 1 5.94 4.76 0.80 o 6 4 1 0.24 0.46 0.98 o -6 5 1 20.42 18.07 2.34 o -5 5 1 3.14 3.07 1.10 o -4 5 1 146.54 144.31 4.59 o -3 5 1 119.97 130.76 2.84 o -2 5 1 114.37 94.11 2.68 o -1 5 1 431.00 476.59 4.09 o 0 5 1 1453.86 1491.99 9.18 o 1 5 1 199.62 231.17 3.44 o 2 5 1 1586.44 1587.15 10.91 o 3 5 1 31.30 33.38 1.30 o 4 5 1 470.31 493.38 5.63 o 5 5 1 0.42 0.07 0.59 o 6 5 1 99.13 100.84 4.67 o -6 6 1 65.86 66.42 5.47 o -5 6 1 173.52 185.37 7.33 o -4 6 1 53.34 33.96 15.00 o -3 6 1 51.62 53.41 1.48 o -2 6 1 144.49 123.98 2.26 o -1 6 1 12.09 17.26 0.73 o 0 6 1 319.89 353.14 4.44 o 1 6 1 2.70 2.07 0.52 o 2 6 1 93.62 103.90 2.65 o 3 6 1 1.55 1.13 0.53 o 4 6 1 261.97 281.06 5.25 o 5 6 1 116.72 119.97 3.81 o 6 6 1 6.33 5.72 2.41 o -5 7 1 2.08 1.65 1.29 o -4 7 1 2.81 2.47 0.89 o -3 7 1 460.03 437.15 8.14 o -2 7 1 133.29 124.30 2.15 o -1 7 1 342.56 339.93 6.60 o 0 7 1 14.24 13.65 1.11 o 1 7 1 939.18 987.08 8.60 o 2 7 1 2.80 0.78 0.61 o 3 7 1 112.20 110.94 3.13 o 4 7 1 10.13 10.52 1.25 o 5 7 1 697.22 694.06 9.32 o -5 8 1 228.06 242.39 9.74 o -4 8 1 156.36 163.05 5.01 o -3 8 1 328.44 212.73 100.74 o -2 8 1 209.86 199.95 2.87 o -1 8 1 91.91 99.83 2.29 o 0 8 1 5.32 8.15 0.98 o 1 8 1 8.93 6.15 0.91 o 2 8 1 230.13 224.47 5.38 o 3 8 1 130.91 134.42 3.57 o 4 8 1 166.01 169.53 4.32 o 5 8 1 2.22 1.51 0.88 o -5 9 1 64.95 71.57 5.47 o -4 9 1 24.97 25.37 2.33 o -3 9 1 0.10 -0.03 0.46 o -2 9 1 130.92 132.35 3.46 o -1 9 1 9.49 8.53 1.09 o 0 9 1 79.32 73.25 2.60 o 1 9 1 358.74 378.78 5.86 o 2 9 1 578.68 572.46 9.31 o 3 9 1 17.67 18.70 1.99 o 4 9 1 304.61 304.50 7.32 o 5 9 1 22.74 20.71 1.97 o -4 10 1 0.18 -0.11 1.08 o -3 10 1 387.47 387.19 6.46 o -2 10 1 18.78 17.39 1.56 o -1 10 1 423.38 425.77 6.59 o 0 10 1 69.26 67.17 2.68 o 1 10 1 88.43 86.21 3.67 o 2 10 1 87.87 88.54 3.87 o 3 10 1 1.24 -0.13 0.79 o 4 10 1 12.26 11.22 2.10 o -4 11 1 11.17 7.31 2.29 o -3 11 1 21.24 22.28 1.87 o -2 11 1 4.96 5.83 1.08 o -1 11 1 204.33 196.46 4.74 o 0 11 1 339.78 364.63 6.51 o 1 11 1 260.70 268.32 6.82 o 2 11 1 26.36 27.23 2.45 o 3 11 1 56.11 56.43 3.42 o 4 11 1 22.31 21.71 2.52 o -3 12 1 5.98 4.49 1.12 o -2 12 1 225.38 227.77 9.79 o -1 12 1 26.80 24.16 2.02 o 0 12 1 272.44 287.06 7.48 o 1 12 1 191.43 192.97 6.11 o 2 12 1 1.38 1.30 1.01 o 3 12 1 4.87 4.78 1.45 o -3 13 1 16.13 14.72 3.12 o -2 13 1 22.76 21.40 2.53 o -1 13 1 76.69 77.81 4.10 o 0 13 1 30.69 32.66 2.74 o 1 13 1 8.80 9.04 1.80 o 2 13 1 234.27 250.03 7.53 o 3 13 1 340.18 358.50 13.84 o -2 14 1 3.79 2.10 1.25 o -1 14 1 31.04 33.11 3.15 o 0 14 1 4.01 3.07 1.35 o 1 14 1 0.34 -0.21 1.02 o 2 14 1 0.01 -0.26 1.49 o -6 0 2 184.78 195.81 9.19 o -4 0 2 27.29 22.76 2.66 o -2 0 2 29.35 29.60 0.87 o 0 0 2 124.21 115.11 2.59 o 2 0 2 482.12 462.55 4.84 o 4 0 2 79.72 82.95 3.15 o 6 0 2 418.31 425.72 9.11 o -6 1 2 9.85 8.92 1.77 o -5 1 2 9.21 9.89 1.57 o -4 1 2 280.51 280.32 6.12 o -3 1 2 403.54 433.95 8.03 o -2 1 2 367.12 379.46 9.92 o -1 1 2 1132.90 1121.55 11.05 o 0 1 2 1485.66 1553.97 10.97 o 1 1 2 516.49 556.28 4.36 o 2 1 2 31.67 23.00 4.52 o 3 1 2 58.07 64.58 1.73 o 4 1 2 66.31 60.12 1.94 o 5 1 2 17.02 14.46 1.22 o 6 1 2 0.00 -0.35 0.49 o -6 2 2 140.00 142.35 5.63 o -5 2 2 1.11 0.10 0.77 o -4 2 2 9.78 7.22 1.26 o -3 2 2 260.29 271.70 2.66 o -2 2 2 14.70 22.19 1.89 o -1 2 2 99.21 93.43 1.33 o 0 2 2 152.18 184.38 1.88 o 1 2 2 1631.86 1645.04 17.96 o 2 2 2 184.84 204.83 1.95 o 3 2 2 749.23 718.47 12.45 o 4 2 2 31.64 37.78 1.55 o 5 2 2 123.24 130.51 2.88 o 6 2 2 8.61 5.54 0.90 o -6 3 2 107.96 98.89 4.62 o -5 3 2 102.46 106.50 4.38 o -4 3 2 834.82 807.43 13.44 o -3 3 2 1.21 0.18 0.26 o -2 3 2 595.65 573.68 5.22 o -1 3 2 2379.55 2516.09 12.41 o 0 3 2 0.40 0.58 0.20 o 1 3 2 126.42 147.85 3.36 o 2 3 2 1383.91 1397.06 6.27 o 3 3 2 15.99 17.23 0.91 o 4 3 2 128.61 116.28 2.46 o 5 3 2 1.09 0.14 0.46 o 6 3 2 16.41 13.20 1.41 o -6 4 2 62.48 68.02 3.95 o -5 4 2 62.17 63.54 3.44 o -4 4 2 2.93 4.02 1.04 o -3 4 2 80.79 72.64 1.53 o -2 4 2 1463.97 1581.90 11.77 o -1 4 2 96.44 84.71 1.36 o 0 4 2 19.77 13.10 2.85 o 1 4 2 511.40 579.94 7.97 o 2 4 2 222.62 213.19 3.64 o 3 4 2 2.45 1.56 0.42 o 4 4 2 1037.98 1027.31 7.55 o 5 4 2 173.87 169.41 3.77 o 6 4 2 346.17 357.23 7.04 o -6 5 2 0.03 -0.07 0.98 o -5 5 2 276.53 277.97 20.57 o -4 5 2 330.64 333.03 6.93 o -3 5 2 567.75 540.86 6.12 o -2 5 2 149.93 170.19 2.29 o -1 5 2 1509.47 1512.32 7.39 o 0 5 2 3.46 4.12 0.58 o 1 5 2 1172.43 1199.19 8.74 o 2 5 2 7.01 5.89 0.75 o 3 5 2 52.62 39.60 1.85 o 4 5 2 178.98 171.50 4.16 o 5 5 2 54.78 59.91 3.35 o 6 5 2 63.90 68.50 3.96 o -5 6 2 7.10 7.60 1.55 o -4 6 2 0.18 0.20 0.66 o -3 6 2 35.64 27.95 1.27 o -2 6 2 5.43 6.49 0.59 o -1 6 2 119.72 129.40 1.94 o 0 6 2 791.67 828.30 8.33 o 1 6 2 213.21 206.73 3.62 o 2 6 2 410.73 403.08 5.28 o 3 6 2 543.82 560.97 8.90 o 4 6 2 346.70 346.35 6.00 o 5 6 2 51.42 47.33 2.50 o -5 7 2 29.84 33.16 2.68 o -4 7 2 229.50 233.75 14.02 o -3 7 2 32.14 28.39 1.34 o -2 7 2 768.96 788.98 15.25 o -1 7 2 15.10 7.16 3.30 o 0 7 2 710.75 697.32 7.01 o 1 7 2 28.20 30.15 1.53 o 2 7 2 179.20 176.81 3.75 o 3 7 2 11.04 17.43 1.79 o 4 7 2 91.51 88.38 3.17 o 5 7 2 21.59 20.63 1.95 o -5 8 2 13.17 15.11 2.87 o -4 8 2 30.06 26.80 3.02 o -3 8 2 0.37 2.04 1.16 o -2 8 2 14.74 12.87 1.01 o -1 8 2 91.00 91.91 2.25 o 0 8 2 14.33 16.84 1.33 o 1 8 2 321.09 326.00 5.32 o 2 8 2 0.65 0.46 0.57 o 3 8 2 375.91 382.27 7.76 o 4 8 2 45.44 41.55 2.84 o 5 8 2 106.24 104.16 4.68 o -3 9 2 144.10 146.56 7.29 o -2 9 2 7.78 7.62 1.62 o -1 9 2 567.18 578.95 6.13 o 0 9 2 222.78 225.62 4.51 o 1 9 2 407.69 413.61 6.30 o 2 9 2 2.68 2.81 0.82 o 3 9 2 12.37 12.74 1.80 o 4 9 2 36.93 36.94 2.88 o 5 9 2 20.08 17.66 2.33 o -3 10 2 18.26 20.27 2.13 o -2 10 2 15.92 10.00 1.25 o -1 10 2 195.46 185.90 4.36 o 0 10 2 9.25 13.40 1.39 o 1 10 2 370.75 393.11 6.53 o 2 10 2 34.73 32.56 2.00 o 3 10 2 15.16 14.22 1.96 o 4 10 2 214.10 234.20 7.27 o -3 11 2 45.93 45.01 3.05 o -2 11 2 204.14 200.43 4.80 o -1 11 2 22.56 23.92 1.85 o 0 11 2 4.47 2.93 0.89 o 1 11 2 5.42 4.79 1.06 o 2 11 2 371.73 388.92 8.76 o 3 11 2 104.82 103.87 4.78 o 4 11 2 4.07 4.24 1.43 o -3 12 2 0.03 0.16 0.92 o -2 12 2 15.90 13.39 1.55 o -1 12 2 3.86 3.01 0.97 o 0 12 2 4.17 4.51 1.07 o 1 12 2 65.22 68.90 3.12 o 2 12 2 27.18 30.94 2.94 o 3 12 2 57.03 60.59 3.89 o -2 13 2 75.39 74.78 3.33 o -1 13 2 60.13 56.95 2.93 o 0 13 2 180.83 181.62 5.15 o 1 13 2 104.49 107.54 4.93 o 2 13 2 5.18 3.30 1.43 o -1 14 2 2.64 2.76 1.11 o 0 14 2 83.27 86.66 4.64 o 1 14 2 3.12 1.54 1.31 o -5 0 3 526.58 554.91 14.66 o -3 0 3 83.56 73.47 4.04 o -1 0 3 215.31 196.48 2.54 o 1 0 3 582.59 556.17 8.73 o 3 0 3 1054.11 978.70 10.40 o 5 0 3 32.58 30.72 2.37 o -6 1 3 0.32 0.02 0.93 o -5 1 3 80.70 87.99 4.09 o -4 1 3 336.34 346.87 7.11 o -3 1 3 2.28 2.51 0.79 o -2 1 3 8.80 13.65 1.17 o -1 1 3 0.06 0.36 0.24 o 0 1 3 241.14 291.72 4.19 o 1 1 3 204.53 236.50 3.93 o 2 1 3 143.61 131.35 2.49 o 3 1 3 86.89 84.56 2.47 o 4 1 3 156.02 145.51 3.13 o 5 1 3 290.59 300.95 5.08 o 6 1 3 104.82 102.66 2.93 o -6 2 3 0.04 -0.34 0.97 o -5 2 3 0.38 -0.12 0.80 o -4 2 3 221.96 211.97 4.29 o -3 2 3 15.63 15.55 1.50 o -2 2 3 1141.34 1163.38 9.58 o -1 2 3 64.81 66.09 1.18 o 0 2 3 1455.00 1592.61 8.60 o 1 2 3 238.71 256.29 3.49 o 2 2 3 308.30 303.41 6.11 o 3 2 3 191.20 176.76 3.52 o 4 2 3 270.66 208.73 34.39 o 5 2 3 25.25 24.59 1.46 o 6 2 3 142.40 145.69 3.96 o -6 3 3 28.00 33.37 3.18 o -5 3 3 16.47 19.60 2.22 o -4 3 3 264.04 258.66 4.88 o -3 3 3 179.52 174.42 3.61 o -2 3 3 11.78 10.38 0.71 o -1 3 3 142.90 142.98 1.77 o 0 3 3 130.87 148.48 2.83 o 1 3 3 13.85 9.84 0.82 o 2 3 3 96.83 106.81 2.16 o 3 3 3 441.68 489.61 14.61 o 4 3 3 89.92 81.85 2.18 o 5 3 3 111.37 103.15 3.07 o 6 3 3 98.87 99.39 4.67 o -6 4 3 10.70 10.77 2.06 o -5 4 3 141.07 144.20 5.27 o -4 4 3 62.40 56.41 2.31 o -3 4 3 141.09 144.70 3.33 o -2 4 3 43.33 36.84 1.27 o -1 4 3 1278.67 1297.06 10.54 o 0 4 3 683.63 709.60 8.76 o 1 4 3 1591.37 1578.33 15.47 o 2 4 3 36.61 39.74 1.59 o 3 4 3 854.82 815.99 9.88 o 4 4 3 90.45 102.57 3.34 o 5 4 3 20.49 22.39 1.69 o -5 5 3 0.12 -0.11 0.77 o -4 5 3 178.48 175.02 4.09 o -3 5 3 0.06 -0.01 0.45 o -2 5 3 564.32 588.84 7.48 o -1 5 3 388.47 387.65 3.90 o 0 5 3 43.34 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