#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219713.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_2219713_Fobs loop_ _publ_author_name 'Zeng, Gui-Sheng' 'Zou, Jian-Ping' 'Peng, Qiang' 'Wen, Zhen-Hai' 'Zhang, Ai-Qing' _publ_section_title ; 4-Thioxo-3,5-dithia-1,7-heptanedioic acid ; _journal_coeditor_code SI2112 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2047 _journal_volume 64 _journal_year 2008 _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 92.992 _cell_angle_gamma 90.000 _cell_length_a 18.8993 _cell_length_b 5.9652 _cell_length_c 7.5652 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file si2112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 156.91 _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 6 0 0 7756.02 7641.24 84.74 o 8 0 0 5279.92 5461.97 45.95 o 10 0 0 534.50 483.86 19.14 o 12 0 0 5000.13 5191.49 48.80 o 14 0 0 4295.81 4560.73 63.77 o 16 0 0 3418.11 3731.18 74.88 o 18 0 0 530.03 524.75 18.05 o 20 0 0 236.45 219.47 20.17 o 22 0 0 167.19 145.06 17.67 o 24 0 0 109.24 99.75 18.07 o 1 1 0 553.23 530.67 3.61 o 3 1 0 2859.21 2649.69 14.50 o 5 1 0 24622.08 23187.19 124.43 o 7 1 0 7518.09 7153.69 62.08 o 9 1 0 4958.28 4853.55 53.96 o 11 1 0 1402.76 1360.74 15.95 o 13 1 0 1092.89 1094.70 27.76 o 15 1 0 520.86 506.13 13.03 o 17 1 0 15.70 13.90 3.42 o 19 1 0 871.62 905.92 21.35 o 21 1 0 892.49 942.32 30.30 o 23 1 0 531.25 549.02 40.11 o 0 2 0 6281.94 6158.36 36.91 o 2 2 0 6725.45 6591.76 52.27 o 4 2 0 5072.18 5327.44 28.97 o 6 2 0 5529.02 5755.67 40.58 o 8 2 0 3037.15 3268.16 34.43 o 10 2 0 1248.52 1260.73 16.31 o 12 2 0 287.42 225.50 8.00 o 14 2 0 4409.49 4452.89 79.57 o 16 2 0 1541.12 1551.29 29.04 o 18 2 0 0.67 7.68 3.25 o 20 2 0 0.96 6.55 3.84 o 22 2 0 488.39 587.21 24.71 o 1 3 0 781.79 769.57 8.92 o 3 3 0 683.96 721.88 8.93 o 5 3 0 4930.39 4728.69 27.20 o 7 3 0 4357.78 4140.95 26.45 o 9 3 0 8012.73 8532.59 76.40 o 11 3 0 7.31 5.37 2.68 o 13 3 0 597.97 634.80 19.00 o 15 3 0 65.54 54.74 6.35 o 17 3 0 162.30 165.11 10.97 o 19 3 0 351.99 357.42 15.49 o 21 3 0 1481.12 1703.06 33.75 o 0 4 0 8541.93 8837.84 55.19 o 2 4 0 1314.36 1267.26 13.20 o 4 4 0 12.15 12.88 2.90 o 6 4 0 322.07 292.63 7.74 o 8 4 0 681.99 675.18 12.32 o 10 4 0 21.50 15.25 3.94 o 12 4 0 303.24 304.83 10.88 o 14 4 0 2044.24 2253.66 28.27 o 16 4 0 1025.03 1097.82 26.14 o 18 4 0 0.23 7.26 4.65 o 20 4 0 81.27 87.86 15.94 o 1 5 0 757.19 704.51 12.89 o 3 5 0 213.90 207.12 6.80 o 5 5 0 1423.43 1475.23 21.24 o 7 5 0 906.60 950.39 13.72 o 9 5 0 330.57 336.18 8.64 o 11 5 0 83.57 75.47 6.14 o 13 5 0 322.69 351.49 13.05 o 15 5 0 713.91 798.50 22.92 o 17 5 0 22.15 21.73 10.23 o 0 6 0 1219.63 1201.15 22.71 o 2 6 0 438.58 432.90 10.03 o 4 6 0 11.37 12.29 3.39 o 6 6 0 229.62 234.12 8.84 o 8 6 0 409.79 431.54 13.53 o 10 6 0 5.23 4.44 4.77 o 12 6 0 296.51 287.95 14.90 o 14 6 0 440.28 434.15 18.70 o 1 7 0 199.58 194.34 14.22 o 3 7 0 40.69 31.22 5.25 o 5 7 0 58.54 46.71 5.62 o 7 7 0 438.89 445.23 14.96 o 9 7 0 193.48 170.71 12.50 o -23 1 1 52.45 51.25 10.89 o -21 1 1 13.96 10.62 3.68 o -19 1 1 100.08 94.78 6.58 o -17 1 1 21.91 21.01 3.56 o -15 1 1 0.42 6.11 2.54 o -13 1 1 2527.75 2728.43 32.00 o -11 1 1 4.68 5.45 2.44 o -9 1 1 891.91 944.11 14.58 o -7 1 1 8529.95 8987.93 53.25 o -5 1 1 5.13 10.76 2.12 o -3 1 1 3145.17 3085.13 22.21 o -1 1 1 10621.97 10783.78 95.88 o 1 1 1 3689.77 3562.00 19.58 o 3 1 1 4.45 3.85 1.22 o 5 1 1 1485.31 1489.76 10.64 o 7 1 1 38.81 45.15 2.87 o 9 1 1 10.21 15.12 1.83 o 11 1 1 986.90 1045.96 15.04 o 13 1 1 2.49 3.91 1.75 o 15 1 1 50.52 36.20 3.86 o 17 1 1 962.02 1087.28 21.66 o 19 1 1 17.49 14.09 6.62 o 21 1 1 25.87 12.63 5.37 o 23 1 1 199.09 208.14 20.51 o -22 2 1 2.28 17.17 5.39 o -20 2 1 4.84 20.25 5.28 o -18 2 1 461.41 486.65 13.44 o -16 2 1 101.27 102.38 6.53 o -14 2 1 118.46 89.65 5.74 o -12 2 1 311.22 367.36 11.24 o -10 2 1 312.33 324.22 9.53 o -8 2 1 938.27 873.21 12.14 o -6 2 1 1544.83 1588.48 15.48 o -4 2 1 258.85 246.76 4.28 o -2 2 1 973.38 963.82 10.74 o 0 2 1 35.01 42.32 1.58 o 2 2 1 916.70 907.95 9.01 o 4 2 1 294.25 282.00 5.31 o 6 2 1 963.43 983.23 10.55 o 8 2 1 17.87 17.94 2.55 o 10 2 1 112.18 92.95 5.04 o 12 2 1 691.64 713.92 15.81 o 14 2 1 257.09 219.86 7.55 o 16 2 1 64.59 57.91 6.43 o 18 2 1 134.54 137.84 9.58 o 20 2 1 6.81 1.83 4.95 o 22 2 1 53.81 29.72 9.84 o -21 3 1 42.81 32.57 8.16 o -19 3 1 4.53 4.25 3.55 o -17 3 1 316.81 334.79 13.63 o -15 3 1 111.85 75.25 7.79 o -13 3 1 307.29 280.91 11.76 o -11 3 1 849.21 874.20 16.07 o -9 3 1 213.49 223.56 7.49 o -7 3 1 420.67 455.91 9.43 o -5 3 1 93.35 97.74 4.05 o -3 3 1 2798.11 2849.43 26.25 o -1 3 1 37.68 40.77 2.27 o 1 3 1 1171.76 1196.70 10.90 o 3 3 1 3012.79 3108.90 25.03 o 5 3 1 112.01 99.05 4.12 o 7 3 1 390.28 357.51 7.62 o 9 3 1 169.65 171.01 6.86 o 11 3 1 23.28 19.75 4.06 o 13 3 1 1570.68 1648.55 29.16 o 15 3 1 66.64 54.76 5.50 o 17 3 1 91.73 74.16 7.69 o 19 3 1 200.43 204.45 12.33 o 21 3 1 6.05 10.72 8.74 o -20 4 1 296.28 316.38 20.89 o -18 4 1 90.09 100.64 12.31 o -16 4 1 121.32 109.99 12.24 o -14 4 1 28.08 22.08 7.38 o -12 4 1 4.69 6.00 2.89 o -10 4 1 290.15 301.74 10.24 o -8 4 1 2326.88 2422.70 29.22 o -6 4 1 1308.48 1219.86 16.61 o -4 4 1 2591.42 2619.34 23.90 o -2 4 1 650.21 638.48 9.50 o 0 4 1 303.00 375.95 7.25 o 2 4 1 1972.24 1900.96 15.87 o 4 4 1 33.59 36.97 2.77 o 6 4 1 401.07 343.79 7.35 o 8 4 1 5889.21 6186.73 51.82 o 10 4 1 361.96 371.78 11.81 o 12 4 1 109.03 107.05 6.80 o 14 4 1 194.08 194.52 9.61 o 16 4 1 0.05 5.45 3.48 o 18 4 1 33.96 29.62 6.91 o 20 4 1 145.42 127.19 13.44 o -17 5 1 48.61 56.57 11.02 o -15 5 1 486.87 535.35 61.94 o -13 5 1 1240.24 1338.24 28.86 o -11 5 1 106.38 107.71 8.48 o -9 5 1 67.38 64.61 6.35 o -7 5 1 109.09 100.62 5.14 o -5 5 1 346.97 347.28 8.96 o -3 5 1 691.30 684.33 12.83 o -1 5 1 1129.15 1111.67 17.21 o 1 5 1 1192.98 1258.40 18.67 o 3 5 1 2445.03 2571.36 31.72 o 5 5 1 1.87 5.40 3.21 o 7 5 1 0.00 5.08 2.79 o 9 5 1 40.62 39.08 4.10 o 11 5 1 2.37 5.81 2.92 o 13 5 1 287.83 311.31 12.57 o 15 5 1 633.20 654.77 18.57 o 17 5 1 425.71 446.62 16.64 o -14 6 1 63.69 63.45 10.86 o -12 6 1 4.02 25.46 7.26 o -10 6 1 26.97 28.42 6.99 o -8 6 1 1206.03 1281.74 23.40 o -6 6 1 710.61 756.37 15.21 o -4 6 1 438.58 428.93 11.37 o -2 6 1 674.42 648.82 13.33 o 0 6 1 328.81 313.35 9.83 o 2 6 1 42.96 45.55 4.41 o 4 6 1 334.83 316.34 9.75 o 6 6 1 543.65 541.97 13.17 o 8 6 1 784.59 845.57 16.60 o 10 6 1 432.83 458.70 15.07 o 12 6 1 221.74 196.79 10.66 o 14 6 1 38.60 38.52 8.68 o -9 7 1 29.63 21.68 12.74 o -7 7 1 5.36 7.52 4.61 o -5 7 1 8.49 4.37 4.64 o -3 7 1 349.16 347.82 15.69 o -1 7 1 820.38 845.56 19.85 o 1 7 1 1207.15 1290.39 29.50 o 3 7 1 1001.97 1006.72 21.20 o 5 7 1 78.32 69.55 6.57 o 7 7 1 37.69 39.20 7.74 o 9 7 1 21.35 25.36 7.81 o -24 0 2 217.78 228.55 23.92 o -22 0 2 132.01 109.67 10.93 o -20 0 2 0.12 7.74 8.37 o -18 0 2 162.42 151.68 11.48 o -16 0 2 51.57 39.32 12.55 o -14 0 2 8242.11 8813.35 156.54 o -12 0 2 5867.50 6053.81 56.07 o -10 0 2 2159.28 1947.54 77.10 o -8 0 2 38.60 36.47 6.69 o -6 0 2 41.89 31.45 3.62 o -4 0 2 451.27 458.79 9.50 o -2 0 2 233.76 308.87 13.04 o 2 0 2 15588.80 15500.33 127.83 o 4 0 2 22298.02 22060.85 415.39 o 6 0 2 209.00 172.83 5.21 o 8 0 2 3636.51 3555.23 26.14 o 10 0 2 1720.17 1811.62 18.61 o 12 0 2 54.43 47.38 7.89 o 14 0 2 1350.34 1223.11 77.27 o 16 0 2 5943.49 6527.42 177.53 o 18 0 2 1148.85 1257.56 45.21 o 20 0 2 40.22 58.01 14.16 o 22 0 2 58.84 48.92 14.75 o -23 1 2 75.50 56.00 8.44 o -21 1 2 725.46 772.70 18.69 o -19 1 2 1989.22 2209.03 28.18 o -17 1 2 344.55 321.44 10.62 o -15 1 2 0.25 6.05 3.66 o -13 1 2 1294.38 1258.19 19.32 o -11 1 2 363.05 394.01 9.51 o -9 1 2 995.57 951.73 14.54 o -7 1 2 4684.04 4765.28 75.21 o -5 1 2 21106.11 20486.87 176.85 o -3 1 2 1448.74 1379.53 11.33 o -1 1 2 1126.08 1126.75 9.06 o 1 1 2 1548.63 1509.84 8.56 o 3 1 2 8054.09 7669.83 81.01 o 5 1 2 6191.82 6252.70 29.67 o 7 1 2 2037.40 1886.53 17.28 o 9 1 2 6207.23 6001.16 44.97 o 11 1 2 4894.90 5074.91 34.39 o 13 1 2 23.16 23.91 2.43 o 15 1 2 128.60 110.00 7.27 o 17 1 2 493.66 492.04 20.30 o 19 1 2 2.52 7.73 8.64 o 21 1 2 402.79 396.49 21.41 o 23 1 2 538.39 571.80 25.95 o -22 2 2 65.33 67.81 11.47 o -20 2 2 578.84 618.76 16.67 o -18 2 2 176.96 165.27 10.01 o -16 2 2 809.12 841.37 20.83 o -14 2 2 1124.21 1081.32 24.34 o -12 2 2 1995.64 1869.46 52.67 o -10 2 2 6747.09 6916.95 69.73 o -8 2 2 1502.09 1553.13 19.27 o -6 2 2 2209.57 2470.46 32.54 o -4 2 2 51.97 44.06 2.47 o -2 2 2 409.24 451.17 5.76 o 0 2 2 17676.34 17832.72 67.56 o 2 2 2 4557.32 4367.01 24.04 o 4 2 2 1632.67 1487.15 13.99 o 6 2 2 2078.04 2142.78 16.09 o 8 2 2 2391.33 2417.18 30.49 o 10 2 2 1417.05 1467.08 15.33 o 12 2 2 56.80 67.24 8.68 o 14 2 2 2192.70 2288.28 43.84 o 16 2 2 1058.14 1060.77 18.79 o 18 2 2 512.54 489.86 31.98 o 20 2 2 196.70 194.95 15.36 o 22 2 2 252.62 252.33 18.80 o -21 3 2 1089.08 1198.33 36.21 o -19 3 2 980.22 1048.98 27.29 o -17 3 2 249.57 250.47 12.84 o -15 3 2 82.89 79.56 7.10 o -13 3 2 964.86 1106.54 41.37 o -11 3 2 33.71 39.15 4.77 o -9 3 2 1087.55 1156.67 28.83 o -7 3 2 1496.56 1384.97 17.50 o -5 3 2 13725.72 13947.05 75.12 o -3 3 2 2269.55 2250.06 14.01 o -1 3 2 96.27 102.34 3.28 o 1 3 2 23.89 33.60 1.96 o 3 3 2 707.12 677.15 8.01 o 5 3 2 205.29 216.44 5.18 o 7 3 2 3084.08 3015.95 22.24 o 9 3 2 6894.73 7106.02 72.83 o 11 3 2 1436.67 1499.90 41.25 o 13 3 2 15.94 14.46 4.04 o 15 3 2 2.59 5.13 3.06 o 17 3 2 382.85 398.86 13.19 o 19 3 2 48.81 25.55 7.69 o 21 3 2 347.19 411.83 23.59 o -20 4 2 24.50 29.40 9.00 o -18 4 2 346.98 369.70 20.42 o -16 4 2 36.49 41.36 8.57 o -14 4 2 2315.94 2548.60 45.66 o -12 4 2 930.46 1014.21 27.96 o -10 4 2 712.00 698.25 24.95 o -8 4 2 0.05 6.75 1.87 o -6 4 2 1130.97 1143.11 15.80 o -4 4 2 211.40 184.36 5.46 o -2 4 2 105.79 91.09 3.76 o 0 4 2 1875.61 1871.59 18.46 o 2 4 2 3952.84 4031.79 31.81 o 4 4 2 2901.56 2935.70 25.63 o 6 4 2 367.46 388.62 9.02 o 8 4 2 482.35 470.93 11.21 o 10 4 2 3.38 7.63 4.30 o 12 4 2 287.49 302.90 12.17 o 14 4 2 791.83 831.64 18.70 o 16 4 2 1413.92 1628.34 49.66 o 18 4 2 162.64 138.12 9.09 o 20 4 2 39.42 36.22 16.06 o -17 5 2 23.69 26.81 10.38 o -15 5 2 30.61 52.71 16.58 o -13 5 2 575.19 598.66 32.18 o -11 5 2 645.74 641.33 24.06 o -9 5 2 240.61 218.34 10.97 o -7 5 2 668.90 692.07 13.63 o -5 5 2 632.90 683.86 13.28 o -3 5 2 722.84 699.55 14.81 o -1 5 2 0.16 4.90 1.82 o 1 5 2 1928.93 1886.02 27.86 o 3 5 2 659.61 670.15 14.19 o 5 5 2 144.98 136.60 6.16 o 7 5 2 171.49 181.77 7.25 o 9 5 2 1075.66 1135.45 20.13 o 11 5 2 318.71 308.88 11.67 o 13 5 2 24.39 30.24 6.43 o 15 5 2 125.00 140.61 10.22 o 17 5 2 414.61 448.89 21.80 o -14 6 2 219.49 208.02 19.43 o -12 6 2 609.37 642.72 26.70 o -10 6 2 181.31 151.80 11.33 o -8 6 2 73.33 64.03 6.50 o -6 6 2 224.86 214.51 10.32 o -4 6 2 251.22 267.56 11.11 o -2 6 2 1.13 7.76 3.31 o 0 6 2 1115.57 1172.74 21.07 o 2 6 2 540.63 559.50 15.29 o 4 6 2 248.58 248.15 10.53 o 6 6 2 52.50 47.51 5.19 o 8 6 2 396.22 443.16 14.44 o 10 6 2 279.15 297.16 12.33 o 12 6 2 26.56 30.33 6.67 o 14 6 2 183.89 194.66 12.12 o -9 7 2 62.47 53.70 12.21 o -7 7 2 247.78 246.75 14.61 o -5 7 2 703.25 682.20 18.87 o -3 7 2 2.33 4.62 4.03 o -1 7 2 68.54 69.75 7.60 o 1 7 2 47.08 61.90 6.92 o 3 7 2 366.14 343.76 13.29 o 5 7 2 6.09 4.30 5.05 o 7 7 2 207.91 185.99 16.52 o -23 1 3 1.56 5.50 4.07 o -21 1 3 27.69 18.77 4.75 o -19 1 3 84.55 82.05 6.68 o -17 1 3 21.28 12.42 3.09 o -15 1 3 14.45 15.96 3.54 o -13 1 3 659.88 665.10 13.85 o -11 1 3 192.05 164.65 6.50 o -9 1 3 136.80 132.34 5.90 o -7 1 3 25.87 27.16 2.86 o -5 1 3 109.74 117.29 3.54 o -3 1 3 2018.72 2053.10 23.11 o -1 1 3 258.75 309.14 4.70 o 1 1 3 65.72 87.59 3.27 o 3 1 3 5706.85 5881.21 29.12 o 5 1 3 0.35 2.59 1.01 o 7 1 3 8.59 6.47 1.79 o 9 1 3 597.60 582.03 10.54 o 11 1 3 35.47 36.34 3.56 o 13 1 3 12.92 11.23 3.07 o 15 1 3 40.14 42.32 6.39 o 17 1 3 208.60 205.40 14.17 o 19 1 3 105.45 102.42 12.20 o 21 1 3 0.08 4.43 6.10 o -22 2 3 2.68 7.11 4.41 o -20 2 3 9.22 10.49 6.43 o -18 2 3 207.82 224.39 12.43 o -16 2 3 6.47 14.43 4.41 o -14 2 3 0.70 6.87 3.31 o -12 2 3 1.28 5.76 2.90 o -10 2 3 253.10 241.43 8.19 o -8 2 3 317.11 294.71 7.54 o -6 2 3 311.00 291.54 4.28 o -4 2 3 19.96 23.46 3.97 o -2 2 3 1125.85 1134.11 19.74 o 0 2 3 1.39 3.03 1.04 o 2 2 3 183.79 219.48 4.88 o 4 2 3 46.65 48.66 2.20 o 6 2 3 99.53 94.63 3.33 o 8 2 3 265.05 235.26 6.32 o 10 2 3 17.06 28.05 3.99 o 12 2 3 318.17 299.45 10.04 o 14 2 3 2.68 8.75 3.28 o 16 2 3 25.83 26.63 5.95 o 18 2 3 0.29 8.99 4.49 o 20 2 3 25.00 18.72 9.43 o 22 2 3 35.52 41.40 17.97 o -21 3 3 71.52 65.73 16.77 o -19 3 3 24.63 16.77 5.44 o -17 3 3 89.61 94.06 25.85 o -15 3 3 3.12 10.38 6.49 o -13 3 3 604.83 599.48 21.00 o -11 3 3 480.76 425.07 18.26 o -9 3 3 48.21 45.76 6.42 o -7 3 3 902.77 834.12 27.37 o -5 3 3 485.32 521.89 16.33 o -3 3 3 226.88 227.51 8.57 o -1 3 3 1597.36 1602.19 14.04 o 1 3 3 555.16 560.38 10.84 o 3 3 3 145.22 138.43 4.58 o 5 3 3 884.81 961.47 13.20 o 7 3 3 615.34 575.38 9.94 o 9 3 3 393.13 400.08 11.02 o 11 3 3 4.08 7.54 3.44 o 13 3 3 194.02 180.38 9.61 o 15 3 3 15.18 11.72 4.44 o 17 3 3 376.01 384.45 16.02 o 19 3 3 37.65 27.31 7.71 o -18 4 3 562.13 608.65 26.50 o -16 4 3 120.89 148.64 13.06 o -14 4 3 8.62 14.60 6.07 o -12 4 3 164.69 170.05 14.75 o -10 4 3 15.39 12.67 6.45 o -8 4 3 384.86 346.28 16.82 o -6 4 3 1669.98 1676.43 41.95 o -4 4 3 1734.45 1814.45 25.94 o -2 4 3 1384.68 1346.22 25.10 o 0 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