#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227481.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_2227481_Fobs loop_ _publ_author_name 'Pakawatchai, Chaveng' 'Saithong, Saowanit' _publ_section_title ; 2,2'-Bi-1,3,4-thiadiazole-5,5'-diamine tetrahydrate ; _journal_coeditor_code HB5580 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2195 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.514 _cell_angle_gamma 90.000 _cell_length_a 19.9771 _cell_length_b 6.6782 _cell_length_c 9.3284 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu5-C2-c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.07 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 11442.99 12443.85 148.04 o 4 0 0 2333.81 2626.48 41.92 o 6 0 0 7088.83 7023.94 80.03 o 8 0 0 1712.61 1563.88 23.17 o 10 0 0 7682.33 8547.48 99.85 o 12 0 0 2539.30 2552.20 37.02 o 14 0 0 2830.46 2642.11 51.37 o 16 0 0 186.21 217.67 16.16 o 18 0 0 1.62 5.37 7.53 o 20 0 0 2781.21 2730.17 61.22 o 1 1 0 10.55 -8.57 5.72 o 3 1 0 219.33 229.07 5.62 o 5 1 0 1420.05 1493.24 15.31 o 7 1 0 53.77 61.96 2.78 o 9 1 0 537.31 560.28 8.64 o 11 1 0 186.86 225.14 5.80 o 13 1 0 489.02 493.82 11.14 o 15 1 0 454.37 450.97 14.72 o 17 1 0 34.09 39.94 6.43 o 19 1 0 0.31 3.24 5.86 o 21 1 0 22.17 24.50 9.90 o 0 2 0 64552.50 61071.47 893.60 o 2 2 0 41571.01 43680.65 775.66 o 4 2 0 3158.31 2984.59 84.08 o 6 2 0 17.61 23.77 3.09 o 8 2 0 44.73 32.28 3.35 o 10 2 0 10414.00 10630.66 170.56 o 12 2 0 258.97 351.54 12.04 o 14 2 0 386.13 401.15 13.12 o 16 2 0 1074.93 1078.90 24.90 o 18 2 0 308.37 249.99 14.97 o 20 2 0 1425.32 1350.79 30.37 o 1 3 0 128.69 126.56 6.02 o 3 3 0 234.46 256.31 12.60 o 5 3 0 4731.58 4793.05 123.58 o 7 3 0 5.78 10.49 2.91 o 9 3 0 192.57 173.54 7.32 o 11 3 0 212.46 212.11 9.51 o 13 3 0 44.77 42.42 5.19 o 15 3 0 198.93 197.32 10.35 o 17 3 0 119.36 109.75 8.73 o 19 3 0 318.22 306.77 19.10 o 0 4 0 18542.84 19447.71 1039.55 o 2 4 0 6220.39 6667.43 176.51 o 4 4 0 125.15 115.74 7.78 o 6 4 0 2381.17 2253.10 84.77 o 8 4 0 1641.43 1603.10 57.59 o 10 4 0 815.92 841.48 23.65 o 12 4 0 899.95 894.00 19.10 o 14 4 0 313.54 317.45 12.93 o 16 4 0 384.28 399.78 17.03 o 18 4 0 223.84 195.46 15.63 o 1 5 0 480.42 454.55 44.30 o 3 5 0 219.55 208.37 10.10 o 5 5 0 968.98 930.20 47.57 o 7 5 0 313.62 308.44 12.80 o 9 5 0 367.39 351.42 12.82 o 11 5 0 295.32 280.08 21.88 o 13 5 0 10.36 20.37 5.72 o 15 5 0 223.96 233.76 19.79 o 17 5 0 13.28 27.76 7.90 o 0 6 0 2729.80 2584.90 172.59 o 2 6 0 2464.53 2481.49 162.79 o 4 6 0 0.88 5.04 4.43 o 6 6 0 123.32 130.07 9.79 o 8 6 0 129.74 149.20 9.79 o 10 6 0 417.48 429.39 16.72 o 12 6 0 102.63 113.05 10.09 o 14 6 0 6.81 16.55 7.19 o 1 7 0 261.76 292.63 34.07 o 3 7 0 169.96 174.47 13.23 o 5 7 0 340.25 377.66 20.65 o 7 7 0 159.25 158.47 17.86 o 9 7 0 79.66 102.03 11.40 o -21 1 1 40.54 48.55 10.23 o -19 1 1 297.82 345.99 15.14 o -17 1 1 5.48 11.30 5.01 o -15 1 1 1963.19 1911.84 25.84 o -13 1 1 18.48 12.87 2.47 o -11 1 1 3513.22 3618.68 34.15 o -9 1 1 6674.44 7341.92 61.19 o -7 1 1 11849.80 12726.80 100.17 o -5 1 1 5650.86 5809.85 50.74 o -3 1 1 2178.69 2110.34 24.99 o -1 1 1 2358.42 2524.56 23.73 o 1 1 1 8457.18 8904.18 88.14 o 3 1 1 11707.82 12137.20 114.23 o 5 1 1 4253.94 4456.81 53.03 o 7 1 1 11092.78 12023.61 133.00 o 9 1 1 29.23 17.07 4.19 o 11 1 1 110.00 98.19 5.86 o 13 1 1 402.98 398.06 11.95 o 15 1 1 1288.33 1274.55 24.29 o 17 1 1 1351.84 1272.16 25.75 o 19 1 1 339.80 379.99 18.06 o -20 2 1 285.75 302.11 17.92 o -18 2 1 49.01 47.28 7.35 o -16 2 1 7.64 10.82 3.84 o -14 2 1 66.70 69.71 5.64 o -12 2 1 78.20 84.97 4.41 o -10 2 1 713.23 735.81 12.01 o -8 2 1 3.90 3.88 2.69 o -6 2 1 907.65 912.31 17.50 o -4 2 1 318.34 314.45 8.19 o -2 2 1 5809.37 5971.58 85.53 o 0 2 1 3101.66 3140.79 38.94 o 2 2 1 586.54 572.36 10.91 o 4 2 1 322.86 323.55 8.43 o 6 2 1 195.95 241.37 7.17 o 8 2 1 259.22 290.21 9.16 o 10 2 1 217.16 206.08 7.89 o 12 2 1 405.38 395.14 12.24 o 14 2 1 195.67 179.10 9.69 o 16 2 1 3.61 5.33 5.71 o 18 2 1 33.33 39.93 7.73 o 20 2 1 1.39 5.01 7.18 o -21 3 1 57.79 54.83 9.91 o -19 3 1 184.32 203.06 15.34 o -17 3 1 41.77 30.28 6.21 o -15 3 1 481.69 488.14 13.89 o -13 3 1 53.94 31.71 5.31 o -11 3 1 1340.37 1334.25 21.00 o -9 3 1 6853.41 7272.09 85.60 o -7 3 1 547.74 565.70 10.55 o -5 3 1 7.44 14.06 3.27 o -3 3 1 3065.28 2793.34 36.61 o -1 3 1 1159.86 1110.31 28.79 o 1 3 1 4522.76 4995.03 54.72 o 3 3 1 2536.10 2384.53 44.01 o 5 3 1 2580.77 2194.40 33.85 o 7 3 1 1865.82 1962.46 36.61 o 9 3 1 693.62 689.98 32.69 o 11 3 1 1282.70 1170.28 29.61 o 13 3 1 5.53 4.22 6.38 o 15 3 1 494.60 533.72 20.45 o 17 3 1 618.41 667.58 22.13 o 19 3 1 125.78 172.31 16.92 o -18 4 1 46.73 51.36 9.41 o -16 4 1 100.32 121.08 9.98 o -14 4 1 21.48 27.60 5.66 o -12 4 1 116.96 114.76 7.66 o -10 4 1 1183.13 1147.50 21.29 o -8 4 1 33.13 33.17 4.36 o -6 4 1 52.40 70.99 13.34 o -4 4 1 1154.90 1148.60 34.80 o -2 4 1 367.24 374.53 18.53 o 0 4 1 362.96 372.68 15.09 o 2 4 1 1417.38 1328.40 21.45 o 4 4 1 127.28 117.61 7.35 o 6 4 1 4.21 3.19 2.88 o 8 4 1 66.71 85.30 7.36 o 10 4 1 339.96 331.09 13.89 o 12 4 1 399.84 382.95 26.35 o 14 4 1 91.61 94.33 8.09 o 16 4 1 91.48 98.61 11.42 o 18 4 1 64.03 69.97 11.53 o -17 5 1 67.70 74.29 9.18 o -15 5 1 17.90 27.30 6.53 o -13 5 1 90.07 93.10 8.77 o -11 5 1 914.78 908.25 33.10 o -9 5 1 1661.33 1720.53 42.23 o -7 5 1 221.65 236.46 12.56 o -5 5 1 113.44 120.39 7.01 o -3 5 1 138.85 128.65 7.75 o -1 5 1 4.56 7.29 4.72 o 1 5 1 3815.62 3862.75 243.70 o 3 5 1 2.33 0.95 3.47 o 5 5 1 27.52 18.08 4.22 o 7 5 1 1060.39 1043.90 41.01 o 9 5 1 39.39 42.00 9.21 o 11 5 1 194.60 185.19 10.83 o 13 5 1 14.66 27.73 5.93 o 15 5 1 422.76 472.34 24.86 o -14 6 1 245.34 257.73 16.68 o -12 6 1 111.37 106.18 10.93 o -10 6 1 48.95 50.45 7.07 o -8 6 1 225.89 264.58 12.79 o -6 6 1 359.58 379.84 14.50 o -4 6 1 683.87 632.60 29.50 o -2 6 1 95.68 122.78 11.32 o 0 6 1 299.51 349.11 14.22 o 2 6 1 309.99 317.56 16.55 o 4 6 1 56.15 65.88 7.28 o 6 6 1 294.75 263.31 13.47 o 8 6 1 10.38 12.65 7.28 o 10 6 1 205.15 224.74 12.53 o 12 6 1 117.62 117.43 11.09 o -9 7 1 457.74 465.93 21.76 o -7 7 1 26.99 28.40 7.32 o -5 7 1 0.04 -8.69 6.55 o -3 7 1 115.65 123.48 20.52 o -1 7 1 135.16 155.76 11.79 o 1 7 1 205.12 188.80 19.57 o 3 7 1 190.47 195.04 13.25 o 5 7 1 88.15 89.74 8.27 o 7 7 1 28.25 22.09 7.13 o 9 7 1 60.06 88.81 10.30 o -22 0 2 323.84 300.50 21.90 o -20 0 2 564.47 612.83 27.09 o -18 0 2 170.64 147.24 13.83 o -16 0 2 3011.49 2729.96 42.36 o -14 0 2 1566.64 1553.41 27.37 o -12 0 2 204.20 207.56 9.02 o -10 0 2 7292.20 7314.61 87.11 o -8 0 2 3911.26 4231.49 52.24 o -6 0 2 4421.57 4664.96 55.44 o -4 0 2 2050.34 1975.10 25.36 o -2 0 2 3630.81 4058.45 47.63 o 0 0 2 4585.32 4809.76 59.96 o 2 0 2 3123.26 3049.45 40.52 o 4 0 2 14985.93 15633.55 187.86 o 6 0 2 17.01 73.97 8.03 o 8 0 2 267.42 239.00 14.19 o 10 0 2 4255.21 4319.51 60.61 o 12 0 2 4082.61 4087.32 81.92 o 14 0 2 396.66 393.95 49.51 o 16 0 2 479.06 441.28 23.33 o 18 0 2 23.77 26.38 9.87 o -23 1 2 27.48 34.22 9.80 o -21 1 2 0.46 3.29 6.45 o -19 1 2 46.93 49.24 7.08 o -17 1 2 16.56 26.01 4.69 o -15 1 2 17.71 25.34 3.27 o -13 1 2 744.39 734.94 11.82 o -11 1 2 1731.29 1716.72 19.28 o -9 1 2 2029.19 2050.94 20.96 o -7 1 2 3657.55 3770.25 33.15 o -5 1 2 3481.22 3589.67 33.49 o -3 1 2 795.96 797.18 11.49 o -1 1 2 132.41 135.87 3.55 o 1 1 2 929.95 956.30 14.37 o 3 1 2 725.21 701.53 12.71 o 5 1 2 1333.15 1358.89 24.13 o 7 1 2 1630.89 1609.90 25.85 o 9 1 2 739.98 749.13 26.80 o 11 1 2 54.76 62.90 5.55 o 13 1 2 13.85 17.71 5.36 o 15 1 2 0.14 7.20 5.54 o 17 1 2 92.64 97.29 10.17 o 19 1 2 3.12 10.11 7.51 o -22 2 2 23.45 17.91 8.34 o -20 2 2 76.77 114.05 11.29 o -18 2 2 19.07 10.27 4.86 o -16 2 2 2397.78 2150.35 28.86 o -14 2 2 1700.75 1576.96 20.00 o -12 2 2 3.28 14.56 2.52 o -10 2 2 3653.53 3827.77 58.32 o -8 2 2 3024.48 2718.69 26.37 o -6 2 2 2259.41 1868.44 25.12 o -4 2 2 1148.08 1285.35 15.46 o -2 2 2 5059.51 5258.60 98.74 o 0 2 2 19.93 17.02 1.95 o 2 2 2 635.99 717.23 10.79 o 4 2 2 761.00 674.97 11.23 o 6 2 2 2623.00 2440.04 42.76 o 8 2 2 495.86 574.83 13.01 o 10 2 2 1173.04 1117.85 24.52 o 12 2 2 4997.03 5003.83 95.25 o 14 2 2 21.54 23.40 6.54 o 16 2 2 16.31 19.33 6.93 o 18 2 2 117.78 110.94 11.42 o -21 3 2 183.62 215.42 16.01 o -19 3 2 1.24 -2.90 5.70 o -17 3 2 222.99 223.55 12.18 o -15 3 2 888.98 833.23 19.16 o -13 3 2 1.16 3.84 2.78 o -11 3 2 17.50 21.79 3.04 o -9 3 2 262.42 262.00 8.17 o -7 3 2 0.34 5.49 1.89 o -5 3 2 11.43 18.21 4.00 o -3 3 2 2506.62 2490.78 59.19 o -1 3 2 4124.70 3946.31 89.96 o 1 3 2 544.10 552.51 9.73 o 3 3 2 1113.13 1167.16 28.58 o 5 3 2 88.38 86.11 4.97 o 7 3 2 285.74 280.52 8.34 o 9 3 2 100.49 100.00 8.13 o 11 3 2 159.25 149.35 12.79 o 13 3 2 5.50 10.58 4.50 o 15 3 2 0.98 3.73 5.81 o 17 3 2 368.35 409.89 26.47 o -20 4 2 12.83 16.20 6.63 o -18 4 2 68.06 48.45 7.25 o -16 4 2 619.34 621.11 23.38 o -14 4 2 1752.41 1592.38 28.71 o -12 4 2 117.91 104.38 8.89 o -10 4 2 1121.00 1146.42 21.94 o -8 4 2 560.25 535.20 11.42 o -6 4 2 23.57 44.58 6.64 o -4 4 2 3414.83 3269.19 54.33 o -2 4 2 110.77 154.43 10.01 o 0 4 2 75.19 72.83 7.01 o 2 4 2 44.31 49.65 4.31 o 4 4 2 311.44 233.06 10.09 o 6 4 2 404.60 374.96 14.36 o 8 4 2 19.71 18.28 4.61 o 10 4 2 2406.23 2188.39 49.02 o 12 4 2 576.69 618.14 19.96 o 14 4 2 535.51 533.64 17.50 o 16 4 2 142.47 136.81 12.66 o -17 5 2 12.94 25.99 7.56 o -15 5 2 171.46 175.82 13.81 o -13 5 2 230.01 218.20 16.48 o -11 5 2 120.76 128.37 9.28 o -9 5 2 176.51 161.00 9.43 o -7 5 2 127.28 148.66 9.21 o -5 5 2 490.15 447.17 18.69 o -3 5 2 14.88 25.44 5.55 o -1 5 2 5.61 8.11 3.19 o 1 5 2 725.88 642.61 15.09 o 3 5 2 30.84 44.23 5.51 o 5 5 2 11.19 15.53 4.04 o 7 5 2 189.35 177.29 11.08 o 9 5 2 42.22 46.49 7.02 o 11 5 2 150.31 139.25 11.19 o 13 5 2 20.42 36.58 6.70 o -14 6 2 426.05 382.43 20.51 o -12 6 2 22.65 25.04 7.22 o -10 6 2 270.80 255.70 15.96 o -8 6 2 256.98 232.36 14.60 o -6 6 2 0.79 -1.60 4.99 o -4 6 2 524.31 571.60 20.41 o -2 6 2 146.90 149.15 14.21 o 0 6 2 1.72 10.94 5.15 o 2 6 2 84.59 83.07 9.49 o 4 6 2 1.41 6.69 4.30 o 6 6 2 209.35 231.10 16.77 o 8 6 2 52.16 56.03 7.60 o 10 6 2 468.51 473.52 22.74 o 12 6 2 375.60 384.39 26.25 o -11 7 2 1.90 13.90 7.80 o -9 7 2 335.60 305.73 18.08 o -7 7 2 0.08 -11.57 10.43 o -5 7 2 71.17 88.92 11.63 o -3 7 2 44.02 67.49 10.42 o -1 7 2 1.82 12.17 5.88 o 1 7 2 325.13 364.79 17.23 o 3 7 2 56.39 73.09 9.20 o 5 7 2 64.88 84.13 11.96 o 7 7 2 5.44 8.41 7.79 o -23 1 3 1061.20 1078.59 28.84 o -21 1 3 346.43 378.74 17.98 o -19 1 3 2393.89 2434.96 41.41 o -17 1 3 1109.01 1175.69 17.57 o -15 1 3 970.40 970.65 14.84 o -13 1 3 5520.44 5470.15 55.79 o -11 1 3 1241.47 1274.22 15.73 o -9 1 3 5730.09 6185.62 52.79 o -7 1 3 3881.53 4328.47 41.00 o -5 1 3 1312.69 1359.91 20.75 o -3 1 3 14670.13 14898.99 120.73 o -1 1 3 4416.10 4670.89 49.12 o 1 1 3 14918.27 15451.90 126.53 o 3 1 3 2425.51 2668.03 27.34 o 5 1 3 5.56 15.86 2.32 o 7 1 3 2022.22 1832.68 29.72 o 9 1 3 1778.30 1759.44 30.78 o 11 1 3 9364.69 9457.53 193.89 o 13 1 3 3095.89 3116.47 50.06 o 15 1 3 191.81 224.77 19.50 o 17 1 3 731.55 751.53 25.52 o -22 2 3 29.44 44.24 8.99 o -20 2 3 35.53 45.50 12.37 o -18 2 3 325.99 313.21 13.06 o -16 2 3 408.45 355.04 10.64 o -14 2 3 1.57 10.69 3.10 o -12 2 3 519.22 513.75 10.95 o -10 2 3 60.74 69.03 3.55 o -8 2 3 1214.08 1225.65 22.34 o -6 2 3 217.16 222.29 9.11 o -4 2 3 380.71 363.43 7.29 o -2 2 3 385.65 389.20 16.79 o 0 2 3 639.07 623.77 10.98 o 2 2 3 3044.52 3025.54 32.69 o 4 2 3 615.76 601.87 11.07 o 6 2 3 326.26 320.71 7.89 o 8 2 3 39.28 34.65 5.36 o 10 2 3 39.17 32.69 6.28 o 12 2 3 258.74 235.35 13.65 o 14 2 3 18.60 33.92 7.47 o 16 2 3 209.21 214.63 15.46 o -21 3 3 124.02 151.81 17.13 o -19 3 3 1646.60 1680.49 39.86 o -17 3 3 719.04 731.86 18.70 o -15 3 3 1151.52 1044.81 17.98 o -13 3 3 1147.80 1173.77 28.07 o -11 3 3 5.68 4.01 3.13 o -9 3 3 5186.83 4981.06 70.54 o -7 3 3 1158.98 1349.85 20.37 o -5 3 3 1273.71 1373.51 16.06 o -3 3 3 2278.28 2054.15 21.58 o -1 3 3 431.89 399.76 8.05 o 1 3 3 5876.61 6011.91 59.49 o 3 3 3 2551.83 2581.63 30.01 o 5 3 3 298.78 285.72 8.96 o 7 3 3 433.63 369.31 15.04 o 9 3 3 1013.80 999.83 36.59 o 11 3 3 4152.05 4195.69 61.70 o 13 3 3 3368.87 3315.34 61.80 o 15 3 3 0.56 7.97 6.58 o -20 4 3 191.99 195.02 15.11 o -18 4 3 135.50 132.22 15.47 o -16 4 3 49.23 57.00 7.89 o -14 4 3 625.61 605.27 14.30 o -12 4 3 148.80 143.99 7.65 o -10 4 3 1.71 -0.63 3.55 o -8 4 3 1828.31 1759.59 48.34 o -6 4 3 350.69 364.27 9.05 o -4 4 3 19.17 20.38 7.91 o -2 4 3 343.74 363.82 8.84 o 0 4 3 495.62 481.89 14.25 o 2 4 3 394.98 369.60 10.80 o 4 4 3 0.40 0.88 3.08 o 6 4 3 1352.75 1299.73 32.65 o 8 4 3 72.34 77.40 7.65 o 10 4 3 25.56 32.63 6.59 o 12 4 3 499.36 474.89 19.31 o 14 4 3 0.50 9.08 6.70 o -17 5 3 65.59 92.40 24.86 o -15 5 3 186.34 190.82 14.28 o -13 5 3 515.89 550.76 20.86 o -11 5 3 1.58 6.06 5.27 o -9 5 3 1177.41 1098.65 29.68 o -7 5 3 554.62 512.92 17.54 o -5 5 3 673.41 650.63 24.64 o -3 5 3 87.37 101.95 9.78 o -1 5 3 4.35 1.08 5.71 o 1 5 3 1574.99 1512.17 28.04 o 3 5 3 1108.14 1138.73 28.87 o 5 5 3 319.33 304.29 13.25 o 7 5 3 2.20 4.07 4.68 o 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13.25 14.77 8.96 o -9 1 10 5.80 24.85 39.39 o -7 1 10 17.44 31.31 20.81 o -5 1 10 124.60 109.34 13.31 o -3 1 10 27.94 24.78 7.64 o -1 1 10 8.43 19.14 14.10 o -14 2 10 464.34 535.51 27.17 o -12 2 10 5.52 21.80 18.50 o -10 2 10 1018.85 1036.28 24.25 o -8 2 10 5.87 -0.76 5.08 o -6 2 10 1261.01 1306.72 27.44 o -4 2 10 2393.79 2381.74 49.50 o -2 2 10 9.36 10.65 13.98 o -11 3 10 6.07 25.24 11.04 o -9 3 10 229.96 262.08 21.11 o -7 3 10 12.54 34.98 11.72 o -5 3 10 103.18 123.85 16.45 o -9 1 11 953.03 975.61 33.95 o