#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209716.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_2209716_Fobs loop_ _publ_author_name 'Wu, Si-Min' 'Li, Ming' 'Xiang, Jiang-Feng' 'Yuan, Liang-Jie' 'Sun, Ju-Tang' _publ_section_title ; Ethylenediammonium thiophene-2,5-dicarboxylate dihydrate, an acid--base complex with a three-dimensional hydrogen-bonding system ; _journal_coeditor_code YA2013 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2951 _journal_page_last o2952 _journal_volume 62 _journal_year 2006 _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 121.865 _cell_angle_gamma 90.000 _cell_length_a 11.4662 _cell_length_b 11.8402 _cell_length_c 10.2335 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file ya2013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60525LM1_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.59 _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 0 870.76 876.28 11.42 o 4 0 0 1496.91 1374.49 18.29 o 6 0 0 341.30 385.50 7.38 o 8 0 0 1846.28 1775.99 25.48 o 10 0 0 123.82 125.37 4.89 o 12 0 0 10.00 18.01 2.57 o 1 1 0 512.79 745.98 8.19 o 3 1 0 43.19 45.00 0.81 o 5 1 0 428.48 422.23 4.77 o 7 1 0 55.34 58.05 4.42 o 9 1 0 18.25 17.46 1.80 o 11 1 0 4.59 4.73 1.41 o 0 2 0 97.89 101.13 1.91 o 2 2 0 436.79 458.97 4.04 o 4 2 0 1132.37 1366.57 8.81 o 6 2 0 1640.46 1670.79 12.84 o 8 2 0 1749.98 1677.47 17.24 o 10 2 0 422.70 393.57 6.66 o 12 2 0 189.31 192.73 6.31 o 1 3 0 1327.00 1413.80 8.98 o 3 3 0 1090.63 1156.57 11.26 o 5 3 0 179.76 153.39 1.66 o 7 3 0 879.52 890.55 10.27 o 9 3 0 65.59 65.39 2.45 o 11 3 0 61.74 63.23 2.76 o 0 4 0 335.65 321.55 5.41 o 2 4 0 10096.33 10169.41 182.23 o 4 4 0 410.33 481.24 4.37 o 6 4 0 1935.07 2045.56 15.76 o 8 4 0 2.86 1.63 0.74 o 10 4 0 0.12 -0.61 0.71 o 12 4 0 165.63 164.89 6.32 o 1 5 0 723.89 691.55 5.87 o 3 5 0 698.17 698.97 6.02 o 5 5 0 140.20 139.86 2.21 o 7 5 0 1703.95 1720.73 20.21 o 9 5 0 415.42 386.25 6.50 o 11 5 0 163.91 162.64 8.15 o 0 6 0 79.21 82.89 1.83 o 2 6 0 491.82 566.51 4.57 o 4 6 0 485.62 546.17 5.24 o 6 6 0 43.20 55.10 1.99 o 8 6 0 179.92 172.42 3.96 o 10 6 0 163.63 160.64 4.23 o 1 7 0 1802.35 1743.18 11.70 o 3 7 0 239.65 204.73 2.43 o 5 7 0 524.58 550.71 5.53 o 7 7 0 0.32 1.90 0.98 o 9 7 0 1304.97 1256.74 14.74 o 11 7 0 44.73 46.05 2.49 o 0 8 0 2755.76 2942.88 26.72 o 2 8 0 767.91 760.71 7.37 o 4 8 0 2255.80 2214.64 14.92 o 6 8 0 41.56 38.46 1.80 o 8 8 0 34.63 31.79 1.88 o 10 8 0 118.87 110.30 3.65 o 1 9 0 899.34 868.80 6.96 o 3 9 0 900.06 810.16 7.74 o 5 9 0 198.93 185.85 2.62 o 7 9 0 9.50 8.32 1.15 o 9 9 0 18.51 22.53 1.78 o 0 10 0 6.86 5.36 0.81 o 2 10 0 2441.98 2305.00 18.43 o 4 10 0 910.18 938.28 9.98 o 6 10 0 17.04 19.79 1.52 o 8 10 0 107.33 118.05 5.31 o 1 11 0 2.98 5.11 0.60 o 3 11 0 5.78 4.71 0.73 o 5 11 0 66.87 62.75 2.02 o 7 11 0 254.15 224.37 5.07 o 9 11 0 2.34 2.29 1.37 o 0 12 0 10.23 8.22 1.07 o 2 12 0 752.02 715.84 7.81 o 4 12 0 1.68 4.68 0.78 o 6 12 0 199.35 194.42 4.79 o 8 12 0 44.56 42.10 3.43 o 1 13 0 78.07 62.09 2.55 o 3 13 0 63.64 60.98 3.15 o 5 13 0 0.35 3.24 0.98 o 7 13 0 67.62 83.13 3.30 o 0 14 0 628.27 648.98 9.55 o 2 14 0 28.04 30.92 1.63 o 4 14 0 506.14 515.07 7.09 o 1 15 0 19.23 26.05 1.58 o 3 15 0 77.34 88.30 2.77 o -13 1 1 1.43 1.11 1.17 o -11 1 1 180.40 183.38 4.47 o -9 1 1 236.44 245.20 4.65 o -7 1 1 791.80 758.62 8.81 o -5 1 1 378.23 391.73 3.06 o -3 1 1 15154.05 14586.64 143.33 o -1 1 1 4102.25 4312.04 30.90 o 1 1 1 529.63 373.85 2.41 o 3 1 1 2252.68 2327.68 24.41 o 5 1 1 2160.49 2152.88 20.00 o 7 1 1 111.60 105.33 2.73 o 9 1 1 2.51 3.51 0.93 o 11 1 1 778.57 737.18 20.14 o -12 2 1 0.14 0.31 1.00 o -10 2 1 150.79 137.25 3.64 o -8 2 1 57.76 64.80 2.19 o -6 2 1 27.31 27.15 1.18 o -4 2 1 1678.71 1618.46 11.81 o -2 2 1 24735.43 23429.98 457.01 o 0 2 1 1030.51 1061.29 5.48 o 2 2 1 5079.36 4853.29 33.62 o 4 2 1 781.28 726.99 6.05 o 6 2 1 22.38 27.61 1.36 o 8 2 1 73.06 69.26 2.35 o 10 2 1 3.10 3.36 1.05 o 12 2 1 170.55 165.39 4.74 o -13 3 1 70.40 69.20 3.22 o -11 3 1 326.79 323.77 8.93 o -9 3 1 917.95 883.71 10.78 o -7 3 1 22.32 20.05 1.48 o -5 3 1 546.26 576.68 5.00 o -3 3 1 6144.01 6288.72 77.18 o -1 3 1 704.95 634.95 4.38 o 1 3 1 47.89 51.33 1.66 o 3 3 1 20.44 41.61 0.85 o 5 3 1 5690.41 5829.42 44.21 o 7 3 1 243.11 229.09 4.24 o 9 3 1 90.80 88.11 2.90 o 11 3 1 76.49 73.47 3.18 o -12 4 1 107.02 114.67 6.83 o -10 4 1 92.47 84.37 2.94 o -8 4 1 1033.02 1037.64 11.89 o -6 4 1 262.98 306.63 3.31 o -4 4 1 3493.83 3584.58 25.36 o -2 4 1 132.20 189.24 2.85 o 0 4 1 5926.00 6137.37 39.74 o 2 4 1 1183.79 1400.09 9.37 o 4 4 1 4647.54 4786.08 33.40 o 6 4 1 345.48 366.23 5.43 o 8 4 1 388.96 360.72 5.94 o 10 4 1 88.88 84.52 3.04 o -11 5 1 252.09 250.29 11.06 o -9 5 1 32.11 31.42 3.19 o -7 5 1 738.79 749.86 7.24 o -5 5 1 524.99 522.47 5.00 o -3 5 1 64.72 60.38 1.03 o -1 5 1 2737.50 2800.03 20.14 o 1 5 1 3856.95 4268.19 26.23 o 3 5 1 745.21 758.10 5.51 o 5 5 1 207.10 201.68 2.82 o 7 5 1 1369.38 1329.00 14.39 o 9 5 1 20.10 19.21 1.57 o 11 5 1 22.61 11.38 1.56 o -12 6 1 47.39 48.29 2.62 o -10 6 1 276.17 276.36 5.58 o -8 6 1 731.50 709.29 14.50 o -6 6 1 3525.34 3483.92 25.37 o -4 6 1 340.36 329.38 2.83 o -2 6 1 34.52 19.20 0.74 o 0 6 1 511.79 494.98 3.49 o 2 6 1 6272.45 6509.66 40.20 o 4 6 1 334.81 337.41 3.74 o 6 6 1 291.75 281.15 3.73 o 8 6 1 101.47 99.44 3.02 o 10 6 1 46.09 49.48 3.26 o -11 7 1 26.17 24.94 5.86 o -9 7 1 0.67 1.98 0.87 o -7 7 1 128.33 124.59 3.08 o -5 7 1 171.07 171.85 2.83 o -3 7 1 129.52 118.18 2.04 o -1 7 1 641.01 632.10 5.12 o 1 7 1 487.44 553.84 4.49 o 3 7 1 31.71 35.29 1.25 o 5 7 1 260.19 259.03 4.41 o 7 7 1 203.03 198.14 4.23 o 9 7 1 68.38 69.55 2.78 o -10 8 1 108.63 118.40 3.70 o -8 8 1 64.02 70.16 3.78 o -6 8 1 629.32 621.42 7.72 o -4 8 1 9.30 6.95 0.58 o -2 8 1 1520.09 1505.58 12.20 o 0 8 1 1.24 2.10 0.39 o 2 8 1 2866.58 2796.00 19.78 o 4 8 1 9.06 12.03 0.78 o 6 8 1 941.72 920.87 10.86 o 8 8 1 257.82 257.27 5.26 o 10 8 1 213.48 224.61 7.91 o -11 9 1 82.53 78.61 4.37 o -9 9 1 0.09 0.21 0.75 o -7 9 1 158.50 161.58 3.84 o -5 9 1 1418.50 1361.59 11.76 o -3 9 1 1.09 2.99 0.57 o -1 9 1 680.70 635.21 5.53 o 1 9 1 194.88 198.11 3.06 o 3 9 1 308.35 318.58 3.60 o 5 9 1 368.37 365.52 4.80 o 7 9 1 518.01 510.33 11.48 o 9 9 1 43.62 37.43 3.40 o -10 10 1 14.16 17.08 1.76 o -8 10 1 58.47 70.37 2.75 o -6 10 1 3.70 4.60 0.96 o -4 10 1 1884.45 1734.62 12.61 o -2 10 1 1452.59 1386.66 11.93 o 0 10 1 637.22 566.39 5.32 o 2 10 1 120.20 116.86 2.88 o 4 10 1 42.24 53.08 1.46 o 6 10 1 92.57 105.42 3.14 o 8 10 1 2.28 1.75 1.33 o -9 11 1 3.56 2.80 1.46 o -7 11 1 23.00 24.25 1.77 o -5 11 1 738.80 737.74 7.90 o -3 11 1 17.76 18.26 0.97 o -1 11 1 385.93 373.84 4.22 o 1 11 1 1790.50 1678.70 14.31 o 3 11 1 294.41 282.44 4.22 o 5 11 1 3.82 2.97 0.88 o 7 11 1 40.97 55.09 3.65 o -8 12 1 11.56 13.58 1.60 o -6 12 1 66.70 65.11 2.69 o -4 12 1 91.70 89.75 2.40 o -2 12 1 2.42 3.01 0.84 o 0 12 1 73.25 72.77 1.79 o 2 12 1 48.09 52.77 3.11 o 4 12 1 593.83 548.24 9.24 o 6 12 1 223.02 226.82 4.23 o -7 13 1 639.53 650.54 10.08 o -5 13 1 304.01 302.77 4.86 o -3 13 1 38.87 38.88 2.04 o -1 13 1 157.27 157.75 2.53 o 1 13 1 413.61 407.21 4.93 o 3 13 1 374.71 357.04 5.33 o 5 13 1 20.22 21.65 2.68 o -6 14 1 23.35 22.09 3.30 o -4 14 1 1.91 1.75 1.18 o -2 14 1 8.79 13.25 1.16 o 0 14 1 0.02 0.42 0.55 o 2 14 1 15.05 12.87 1.23 o 4 14 1 0.09 0.75 0.85 o -3 15 1 62.34 57.25 4.38 o -1 15 1 52.11 51.82 2.10 o 1 15 1 82.38 91.23 3.48 o -12 0 2 267.58 273.09 8.07 o -10 0 2 6.56 4.83 1.37 o -8 0 2 170.81 158.65 4.67 o -6 0 2 7353.98 7375.88 62.19 o -4 0 2 48219.55 39317.70 1015.85 o -2 0 2 1329.01 1330.02 17.81 o 0 0 2 2534.77 2480.53 24.43 o 2 0 2 1423.77 1305.10 11.67 o 4 0 2 1752.87 1686.48 22.46 o 6 0 2 436.17 432.48 8.43 o 8 0 2 109.45 116.75 4.48 o 10 0 2 824.03 784.47 15.18 o -13 1 2 114.42 115.30 3.88 o -11 1 2 5.94 3.53 0.98 o -9 1 2 90.83 99.30 2.79 o -7 1 2 268.44 237.95 2.39 o -5 1 2 116.34 82.58 1.17 o -3 1 2 23703.58 24121.58 165.46 o -1 1 2 343.54 263.85 1.89 o 1 1 2 15734.56 16247.03 208.33 o 3 1 2 2903.13 3203.58 19.49 o 5 1 2 83.50 74.79 2.02 o 7 1 2 333.27 335.39 11.70 o 9 1 2 319.61 320.30 5.87 o 11 1 2 38.71 42.42 2.54 o -12 2 2 80.75 79.62 5.35 o -10 2 2 151.26 145.02 3.62 o -8 2 2 337.39 365.63 5.52 o -6 2 2 1424.91 1387.47 9.29 o -4 2 2 110.30 83.94 1.30 o -2 2 2 33.74 41.20 0.85 o 0 2 2 410.29 373.17 2.52 o 2 2 2 10686.00 11333.71 103.31 o 4 2 2 4517.47 4773.59 35.65 o 6 2 2 60.16 65.70 2.05 o 8 2 2 580.79 577.18 8.05 o 10 2 2 175.77 182.09 4.56 o -13 3 2 11.07 9.44 1.55 o -11 3 2 732.00 715.56 17.25 o -9 3 2 130.62 116.96 3.11 o -7 3 2 445.75 380.71 3.46 o -5 3 2 251.87 241.63 2.70 o -3 3 2 3307.24 3296.90 23.17 o -1 3 2 2714.75 3058.11 14.14 o 1 3 2 1597.84 1504.68 8.64 o 3 3 2 161.34 184.12 1.69 o 5 3 2 145.43 127.33 2.72 o 7 3 2 265.49 248.62 4.54 o 9 3 2 1450.48 1446.48 16.21 o 11 3 2 192.84 184.81 7.06 o -12 4 2 212.12 214.48 10.15 o -10 4 2 369.04 389.13 6.53 o -8 4 2 997.36 1029.25 9.20 o -6 4 2 1063.31 1039.52 8.55 o -4 4 2 29.98 44.55 0.81 o -2 4 2 399.40 318.04 2.73 o 0 4 2 1629.32 1601.78 10.23 o 2 4 2 1267.26 1493.30 11.67 o 4 4 2 38.00 56.20 1.11 o 6 4 2 1.95 1.12 1.02 o 8 4 2 2.08 2.61 0.83 o 10 4 2 26.39 25.68 1.93 o -13 5 2 48.90 46.36 2.68 o -11 5 2 52.76 49.60 2.40 o -9 5 2 86.11 91.34 5.34 o -7 5 2 501.10 527.57 6.45 o -5 5 2 2351.66 2399.00 15.38 o -3 5 2 628.19 563.16 5.15 o -1 5 2 3611.30 3787.15 25.36 o 1 5 2 2276.50 2542.29 14.28 o 3 5 2 6656.09 7158.45 42.95 o 5 5 2 435.88 431.67 4.00 o 7 5 2 66.64 62.32 1.78 o 9 5 2 156.75 145.94 3.91 o -12 6 2 45.05 51.72 2.65 o -10 6 2 701.92 677.77 9.60 o -8 6 2 7.49 8.21 1.27 o -6 6 2 195.89 216.38 2.98 o -4 6 2 507.58 523.66 5.15 o -2 6 2 866.90 993.66 7.46 o 0 6 2 205.01 172.62 1.62 o 2 6 2 486.56 503.74 3.71 o 4 6 2 9.37 11.77 2.67 o 6 6 2 202.58 220.51 4.19 o 8 6 2 4.20 2.04 0.83 o 10 6 2 192.13 186.75 6.96 o -11 7 2 12.45 14.06 1.84 o -9 7 2 275.75 291.49 5.98 o -7 7 2 798.72 771.61 9.42 o -5 7 2 742.27 658.40 6.38 o -3 7 2 0.57 6.30 0.57 o -1 7 2 0.59 0.60 0.23 o 1 7 2 158.79 141.78 1.91 o 3 7 2 373.60 340.52 6.05 o 5 7 2 1813.89 1689.30 17.04 o 7 7 2 315.54 307.72 5.51 o 9 7 2 105.91 96.19 4.86 o -12 8 2 27.87 22.81 2.86 o -10 8 2 59.46 65.75 2.77 o -8 8 2 437.81 446.66 16.35 o -6 8 2 1182.04 1180.30 10.40 o -4 8 2 753.35 810.31 9.12 o -2 8 2 261.46 260.78 2.97 o 0 8 2 2363.88 2393.07 15.80 o 2 8 2 9.14 10.64 0.57 o 4 8 2 17.55 19.52 1.48 o 6 8 2 932.27 913.44 11.12 o 8 8 2 64.55 69.33 4.13 o -11 9 2 17.34 17.57 1.80 o -9 9 2 79.57 89.54 4.48 o -7 9 2 167.44 162.03 3.84 o -5 9 2 1424.95 1426.09 12.23 o -3 9 2 363.19 376.63 4.88 o -1 9 2 4061.09 3847.71 24.55 o 1 9 2 53.62 55.41 1.60 o 3 9 2 388.59 411.56 4.35 o 5 9 2 39.14 27.81 1.30 o 7 9 2 204.05 243.37 7.63 o 9 9 2 25.58 27.55 3.08 o -10 10 2 6.76 6.64 1.33 o -8 10 2 761.61 774.00 10.46 o -6 10 2 277.26 281.23 4.17 o -4 10 2 263.04 254.39 3.79 o -2 10 2 1712.97 1613.42 11.79 o 0 10 2 972.32 970.34 7.88 o 2 10 2 125.57 116.45 3.30 o 4 10 2 67.15 62.13 1.94 o 6 10 2 386.10 389.47 9.89 o 8 10 2 22.58 23.13 2.83 o -9 11 2 87.50 93.96 4.80 o -7 11 2 3.38 5.22 2.56 o -5 11 2 0.29 0.11 0.80 o -3 11 2 16.33 16.59 1.08 o -1 11 2 0.08 0.71 0.43 o 1 11 2 43.00 24.95 1.29 o 3 11 2 213.01 176.62 3.30 o 5 11 2 0.71 2.43 1.28 o 7 11 2 120.59 125.33 5.69 o -8 12 2 17.92 17.31 1.94 o -6 12 2 207.23 200.87 3.76 o -4 12 2 88.60 98.13 2.49 o -2 12 2 415.66 426.30 5.57 o 0 12 2 58.18 48.47 1.78 o 2 12 2 166.03 157.04 3.22 o 4 12 2 381.50 354.49 6.49 o 6 12 2 470.60 473.58 11.73 o -7 13 2 28.11 35.14 2.26 o -5 13 2 0.22 1.54 0.68 o -3 13 2 234.68 222.87 3.99 o -1 13 2 568.95 529.09 7.18 o 1 13 2 448.24 480.55 6.39 o 3 13 2 4.41 8.20 1.81 o 5 13 2 63.10 68.36 4.54 o -6 14 2 32.53 38.98 2.34 o -4 14 2 335.95 329.14 5.23 o -2 14 2 153.34 154.11 4.91 o 0 14 2 296.51 290.37 4.92 o 2 14 2 236.01 251.33 5.43 o 4 14 2 203.99 208.83 7.33 o -3 15 2 92.77 106.01 3.75 o -1 15 2 191.21 206.67 5.29 o 1 15 2 126.48 135.68 3.44 o -13 1 3 149.84 145.46 6.47 o -11 1 3 28.80 30.07 1.83 o -9 1 3 206.69 198.28 3.96 o -7 1 3 2731.79 2735.80 17.34 o -5 1 3 1861.67 2015.68 12.83 o -3 1 3 1503.48 1274.73 9.52 o -1 1 3 3802.70 4323.62 23.31 o 1 1 3 3528.42 3683.26 18.28 o 3 1 3 700.12 702.98 4.22 o 5 1 3 582.65 571.88 5.84 o 7 1 3 1728.54 1721.34 17.73 o 9 1 3 331.33 326.61 4.99 o -14 2 3 23.03 25.14 2.18 o -12 2 3 118.63 121.95 3.70 o -10 2 3 156.90 158.43 3.73 o -8 2 3 18.88 27.48 0.86 o -6 2 3 7256.71 7395.30 50.91 o -4 2 3 2667.30 2856.11 20.33 o -2 2 3 49.10 30.30 0.72 o 0 2 3 932.41 884.66 5.43 o 2 2 3 680.47 648.43 3.89 o 4 2 3 1.97 3.05 1.04 o 6 2 3 8.89 10.10 1.27 o 8 2 3 855.91 779.21 8.28 o 10 2 3 15.95 16.35 1.52 o -13 3 3 27.42 28.09 2.99 o -11 3 3 85.24 92.30 4.27 o -9 3 3 375.83 361.18 5.77 o -7 3 3 1810.62 1742.29 13.38 o -5 3 3 2162.37 2492.93 18.13 o -3 3 3 17.20 13.42 0.67 o -1 3 3 1112.00 1169.81 6.29 o 1 3 3 9946.28 10687.47 52.12 o 3 3 3 24.35 30.14 0.63 o 5 3 3 148.30 154.27 3.16 o 7 3 3 42.74 47.77 1.65 o 9 3 3 176.61 170.92 4.32 o -12 4 3 158.40 153.18 4.21 o -10 4 3 76.24 75.50 2.64 o -8 4 3 302.07 303.99 3.94 o -6 4 3 1104.19 1138.17 9.32 o -4 4 3 170.40 176.07 2.30 o -2 4 3 1809.48 1875.95 9.85 o 0 4 3 1506.14 1535.12 9.02 o 2 4 3 3202.52 3324.00 16.85 o 4 4 3 1.38 5.66 0.42 o 6 4 3 635.39 621.03 6.53 o 8 4 3 12.10 14.37 2.94 o 10 4 3 70.44 68.08 2.41 o -13 5 3 51.63 41.07 2.91 o -11 5 3 33.69 41.16 2.17 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