#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/89/2008932.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_2008932_Fobs loop_ _publ_author_name 'Abram, U.' 'Bonfada, E.' 'Schulz Lang, E.' _publ_section_title ; Bis{2-[1-(thiosemicarbazono)ethyl]pyridinium} hexakis(nitrato-O,O')thorate(IV) tetramethanol solvate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1479 _journal_page_last 1482 _journal_volume 55 _journal_year 1999 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.850 _cell_angle_beta 71.364 _cell_angle_gamma 76.367 _cell_length_a 9.0698 _cell_length_b 10.9742 _cell_length_c 12.1025 _exptl_crystal_F_000 554.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file ka1328sup2.hkl _[local]_cod_data_source_block thtsc #BEGIN Tags that were not found in dictionaries: _shelx_title ' THTSC MO 50/50 -70 24.3.97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.48 _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' 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 2193.83 2240.22 35.03 o 3 0 0 14794.50 15065.48 96.75 o 4 0 0 7320.18 7215.76 78.95 o 5 0 0 11687.69 12971.44 124.07 o 6 0 0 565.06 649.34 25.85 o 7 0 0 1723.73 1714.51 51.88 o 8 0 0 1980.46 1801.48 57.02 o 9 0 0 800.44 676.72 41.51 o 10 0 0 336.80 323.92 42.17 o -10 1 0 365.21 384.48 41.36 o -9 1 0 895.69 822.96 46.81 o -8 1 0 1117.10 1091.74 40.45 o -7 1 0 713.01 625.37 33.37 o -6 1 0 3441.64 3490.99 83.05 o -5 1 0 1104.81 1129.87 32.14 o -4 1 0 6033.64 6499.07 88.04 o -3 1 0 5562.99 5804.58 75.44 o -2 1 0 77.92 56.14 14.47 o -1 1 0 13947.97 11943.32 150.46 o 2 1 0 11283.63 11728.72 68.64 o 3 1 0 630.66 667.60 19.36 o 4 1 0 10714.05 11390.39 94.77 o 5 1 0 1416.24 1463.94 38.38 o 6 1 0 713.23 800.28 25.13 o 7 1 0 2759.96 2688.80 75.97 o 8 1 0 418.34 412.42 28.57 o 9 1 0 1272.60 1301.84 46.68 o 10 1 0 403.72 474.30 40.38 o -10 2 0 521.83 543.66 49.75 o -9 2 0 1334.67 1389.22 53.89 o -8 2 0 1390.62 1325.43 46.96 o -7 2 0 2119.81 2089.99 63.51 o -6 2 0 1007.95 960.81 33.96 o -5 2 0 2672.59 2622.53 71.81 o -4 2 0 7431.73 7423.54 106.08 o -3 2 0 286.14 367.31 19.61 o -2 2 0 6957.29 6514.82 89.88 o -1 2 0 379.99 365.30 12.59 o 0 2 0 9236.26 9430.74 53.24 o 1 2 0 14047.87 13858.42 288.08 o 2 2 0 31146.20 31326.43 118.77 o 3 2 0 14101.39 14709.60 91.54 o 4 2 0 8095.14 8497.49 81.30 o 5 2 0 1320.41 1315.81 37.03 o 6 2 0 1640.45 1653.20 45.87 o 7 2 0 298.04 333.28 24.31 o 8 2 0 1464.20 1385.46 36.97 o 9 2 0 488.61 521.17 35.68 o 10 2 0 295.55 255.84 36.78 o -10 3 0 602.15 600.87 54.64 o -9 3 0 750.05 669.51 47.97 o -8 3 0 997.96 989.64 47.46 o -7 3 0 1462.21 1533.21 47.12 o -6 3 0 2988.36 2951.40 77.45 o -5 3 0 4009.18 4134.78 98.06 o -4 3 0 285.51 214.86 23.18 o -3 3 0 3833.02 3769.98 78.89 o -2 3 0 5850.08 5135.01 87.44 o -1 3 0 6396.78 6609.34 285.26 o 0 3 0 10560.12 10568.94 62.97 o 1 3 0 100.76 95.40 7.73 o 2 3 0 9758.33 10325.97 81.86 o 3 3 0 6364.40 6598.04 69.74 o 4 3 0 742.41 771.24 21.34 o 5 3 0 6640.57 6823.61 84.43 o 6 3 0 925.90 896.40 26.29 o 7 3 0 3493.12 3570.72 80.55 o 8 3 0 1456.41 1397.36 41.51 o 9 3 0 135.93 158.06 29.01 o 10 3 0 865.59 943.15 41.98 o -9 4 0 792.11 825.88 49.41 o -8 4 0 525.54 579.03 42.61 o -7 4 0 593.99 667.32 37.28 o -6 4 0 2478.60 2542.99 74.69 o -5 4 0 2547.93 2613.95 71.81 o -4 4 0 5596.01 5460.24 101.38 o -3 4 0 1941.15 1970.54 57.99 o -2 4 0 1603.95 1308.35 40.85 o -1 4 0 22495.97 24592.11 1126.03 o 0 4 0 833.65 827.99 29.87 o 1 4 0 4385.74 4075.20 129.91 o 2 4 0 1566.33 1529.26 41.20 o 3 4 0 760.05 711.71 22.24 o 4 4 0 15426.76 15352.80 122.15 o 5 4 0 61.61 67.95 16.17 o 6 4 0 301.43 294.72 21.12 o 7 4 0 1957.73 1980.31 55.86 o 8 4 0 751.60 707.20 33.05 o 9 4 0 726.92 747.59 36.84 o 10 4 0 233.98 311.54 34.49 o -9 5 0 828.06 917.08 52.60 o -8 5 0 444.13 483.95 44.14 o -7 5 0 532.47 569.92 41.07 o -6 5 0 1059.22 1195.44 43.92 o -5 5 0 1510.40 1597.59 49.00 o -4 5 0 1485.29 1470.42 44.21 o -3 5 0 1320.89 1257.94 36.78 o -2 5 0 9027.97 8764.19 127.92 o -1 5 0 3840.59 3875.05 174.29 o 0 5 0 1844.26 2065.83 43.72 o 1 5 0 1275.36 1218.00 25.43 o 2 5 0 580.10 577.97 19.21 o 3 5 0 8546.67 8666.95 99.13 o 4 5 0 340.21 311.60 18.30 o 5 5 0 426.04 440.21 21.08 o 6 5 0 1732.13 1703.70 50.88 o 7 5 0 101.33 131.83 21.96 o 8 5 0 1244.78 1289.05 40.38 o 9 5 0 101.58 148.44 29.20 o 10 5 0 231.26 249.73 36.25 o -8 6 0 688.91 697.80 48.91 o -7 6 0 364.65 434.48 37.72 o -6 6 0 1003.30 1021.50 43.80 o -5 6 0 922.81 945.40 36.12 o -4 6 0 464.28 466.90 30.80 o -3 6 0 920.65 896.21 33.37 o -2 6 0 116.59 113.69 22.21 o -1 6 0 2502.83 2619.69 110.91 o 0 6 0 3794.91 4223.70 63.42 o 1 6 0 137.22 146.37 11.79 o 2 6 0 2280.93 2166.94 59.37 o 3 6 0 945.09 920.21 26.72 o 4 6 0 1845.99 1747.59 49.63 o 5 6 0 2258.62 2248.15 65.57 o 6 6 0 75.74 58.18 20.99 o 7 6 0 1635.06 1660.44 47.24 o 8 6 0 938.57 895.77 38.22 o 9 6 0 153.99 153.89 32.24 o 10 6 0 256.00 298.60 37.44 o -8 7 0 664.19 720.86 51.00 o -7 7 0 394.83 409.32 41.92 o -6 7 0 1019.18 1096.06 49.19 o -5 7 0 1119.17 1043.78 45.33 o -4 7 0 1494.50 1712.88 52.16 o -3 7 0 1708.58 1730.71 52.04 o -2 7 0 1461.00 1402.66 41.04 o -1 7 0 1945.46 2168.20 90.24 o 0 7 0 416.77 416.97 42.73 o 1 7 0 3945.81 3832.43 140.11 o 2 7 0 3007.87 3119.99 79.33 o 3 7 0 2470.30 2500.16 70.93 o 4 7 0 3339.21 3373.88 80.74 o 5 7 0 286.68 317.93 23.28 o 6 7 0 2228.19 2185.02 64.60 o 7 7 0 957.69 932.90 36.94 o 8 7 0 289.75 301.48 33.02 o 9 7 0 910.50 869.33 43.58 o -7 8 0 472.28 480.19 46.09 o -6 8 0 404.23 437.64 41.57 o -5 8 0 918.17 1008.59 42.33 o -4 8 0 663.50 691.19 41.20 o -3 8 0 1737.13 1726.04 52.10 o -2 8 0 1935.50 1883.91 53.92 o -1 8 0 871.64 873.22 26.10 o 0 8 0 1980.00 1925.11 42.49 o 1 8 0 1268.10 1267.23 81.80 o 2 8 0 894.08 896.15 31.24 o 3 8 0 3435.72 3488.77 87.32 o 4 8 0 960.67 970.75 32.43 o 5 8 0 1566.89 1550.81 49.38 o 6 8 0 976.56 953.67 37.19 o 7 8 0 261.15 298.82 31.89 o 8 8 0 1337.24 1185.29 47.87 o 9 8 0 213.17 171.31 37.31 o -6 9 0 534.17 655.23 45.15 o -5 9 0 918.62 872.47 47.24 o -4 9 0 540.19 611.46 40.67 o -3 9 0 969.75 1008.40 45.08 o -2 9 0 1028.97 1023.98 43.55 o -1 9 0 1033.07 972.96 34.13 o 0 9 0 562.00 555.81 30.89 o 1 9 0 557.61 542.48 22.28 o 2 9 0 1768.57 1719.87 51.22 o 3 9 0 143.63 9.99 46.84 o 4 9 0 301.93 308.16 29.42 o 5 9 0 349.31 351.49 29.95 o 6 9 0 263.65 285.26 31.86 o 7 9 0 970.36 956.99 44.08 o 8 9 0 72.52 7.86 57.58 o -5 10 0 712.95 832.96 50.79 o -4 10 0 868.99 932.40 48.65 o -3 10 0 614.41 629.88 43.92 o -2 10 0 1268.96 1120.38 46.12 o -1 10 0 926.27 970.13 83.12 o 0 10 0 777.72 768.29 42.03 o 1 10 0 1223.30 1214.06 94.40 o 2 10 0 1085.26 1070.81 44.49 o 3 10 0 1076.21 1090.36 43.08 o 4 10 0 852.38 854.95 40.85 o 5 10 0 126.68 126.85 32.55 o 6 10 0 643.22 626.72 38.88 o 7 10 0 379.05 384.85 40.45 o -4 11 0 433.01 434.32 46.05 o -3 11 0 353.67 337.20 43.23 o -2 11 0 651.90 603.06 44.68 o -1 11 0 747.70 747.95 54.33 o 0 11 0 800.61 917.09 67.30 o 1 11 0 473.98 452.19 39.27 o 2 11 0 1046.65 1099.79 48.53 o 3 11 0 1055.21 1011.00 47.09 o 4 11 0 333.30 324.51 38.75 o 5 11 0 693.07 721.49 44.55 o 6 11 0 392.93 333.00 42.73 o -2 12 0 306.26 278.83 44.68 o -1 12 0 640.54 610.90 61.91 o 0 12 0 544.07 483.70 31.85 o 1 12 0 537.39 555.15 31.90 o 2 12 0 487.80 545.20 44.49 o 3 12 0 386.23 473.30 45.33 o 4 12 0 355.02 345.10 44.21 o -3 -12 1 377.52 390.87 47.84 o -2 -12 1 389.79 412.61 47.46 o -1 -12 1 414.63 374.26 33.43 o 0 -12 1 421.49 400.72 50.96 o 1 -12 1 289.95 307.60 31.40 o -5 -11 1 260.54 271.85 41.82 o -4 -11 1 237.21 225.67 39.57 o -3 -11 1 823.67 873.37 49.88 o -2 -11 1 644.63 653.00 45.15 o -1 -11 1 612.27 607.94 42.86 o 0 -11 1 249.21 265.74 27.56 o 1 -11 1 555.36 531.60 31.15 o 2 -11 1 389.12 424.39 42.51 o 3 -11 1 170.35 146.72 40.20 o -7 -10 1 451.08 498.55 44.64 o -6 -10 1 556.99 512.55 43.83 o -5 -10 1 529.15 569.98 40.13 o -4 -10 1 578.01 680.70 40.79 o -3 -10 1 620.48 559.26 41.54 o -2 -10 1 1444.28 1463.65 49.66 o -1 -10 1 764.79 786.60 52.18 o 0 -10 1 655.54 630.79 83.56 o 1 -10 1 605.19 519.41 82.85 o 2 -10 1 617.93 581.57 44.33 o 3 -10 1 793.18 888.66 48.97 o 4 -10 1 198.66 246.85 38.10 o 5 -10 1 307.38 349.14 45.84 o -7 -9 1 169.36 168.55 34.62 o -6 -9 1 382.13 383.51 35.18 o -5 -9 1 707.94 748.09 39.01 o -4 -9 1 210.84 198.44 32.39 o -3 -9 1 817.21 820.58 38.72 o -2 -9 1 1745.01 1838.39 55.55 o -1 -9 1 511.66 503.80 67.50 o 0 -9 1 806.27 702.93 41.43 o 1 -9 1 956.34 1010.53 94.49 o 2 -9 1 2213.17 2282.73 66.86 o 3 -9 1 1088.80 1062.82 48.97 o 4 -9 1 809.97 785.71 43.74 o 5 -9 1 944.24 1025.51 49.38 o 6 -9 1 470.15 543.79 41.98 o -8 -8 1 368.83 381.34 37.41 o -7 -8 1 264.66 308.28 33.12 o -6 -8 1 411.52 397.98 33.84 o -5 -8 1 223.53 262.54 29.42 o -4 -8 1 549.91 556.01 30.42 o -3 -8 1 501.15 505.22 29.98 o -2 -8 1 1087.42 1097.00 37.50 o -1 -8 1 1230.91 1166.69 87.86 o 0 -8 1 184.57 243.17 21.41 o 1 -8 1 1014.67 1042.97 81.16 o 2 -8 1 997.83 907.34 38.10 o 3 -8 1 1345.35 1317.06 44.33 o 4 -8 1 1089.10 1190.59 46.90 o 5 -8 1 345.15 424.26 39.19 o 6 -8 1 677.00 749.50 44.02 o 7 -8 1 441.16 490.37 46.12 o -9 -7 1 234.69 243.21 37.19 o -8 -7 1 561.64 591.06 38.19 o -7 -7 1 825.07 786.28 38.07 o -6 -7 1 913.21 948.28 36.22 o -5 -7 1 1433.63 1503.00 45.52 o -4 -7 1 1703.30 1690.14 46.31 o -3 -7 1 953.36 963.85 32.02 o -2 -7 1 2630.74 2729.62 78.45 o -1 -7 1 1352.63 1312.14 27.71 o 0 -7 1 686.66 696.47 37.72 o 1 -7 1 3475.12 3519.45 247.79 o 2 -7 1 1399.95 1514.47 45.33 o 3 -7 1 1195.41 1254.53 42.76 o 4 -7 1 413.35 489.62 32.27 o 5 -7 1 1340.89 1421.17 47.65 o 6 -7 1 748.80 850.10 42.61 o 7 -7 1 298.02 257.06 40.51 o 8 -7 1 607.86 685.93 51.69 o -9 -6 1 194.21 238.54 33.68 o -8 -6 1 651.93 637.59 36.59 o -7 -6 1 826.79 830.83 36.25 o -6 -6 1 690.06 673.40 29.26 o -5 -6 1 947.41 924.91 30.23 o -4 -6 1 2234.75 2192.22 59.34 o -3 -6 1 3839.47 3945.08 83.24 o -2 -6 1 541.64 550.37 24.84 o -1 -6 1 1021.72 1015.46 23.07 o 0 -6 1 620.64 570.68 22.75 o 1 -6 1 1931.53 2024.31 80.66 o 2 -6 1 3648.83 3557.44 93.21 o 3 -6 1 654.81 709.77 32.49 o 4 -6 1 1294.73 1173.70 38.44 o 5 -6 1 1334.48 1398.90 42.26 o 6 -6 1 882.36 865.23 41.17 o 7 -6 1 1141.54 1157.88 49.41 o 8 -6 1 824.07 945.31 54.64 o -10 -5 1 265.60 267.15 39.35 o -9 -5 1 291.18 340.18 34.06 o -8 -5 1 399.46 350.39 33.59 o -7 -5 1 1128.09 1143.90 36.56 o -6 -5 1 725.60 719.58 28.04 o -5 -5 1 442.78 404.03 23.72 o -4 -5 1 1949.17 1944.81 55.83 o -3 -5 1 3575.41 3694.85 72.00 o -2 -5 1 1507.55 1541.29 43.74 o -1 -5 1 2514.70 2550.39 45.58 o 0 -5 1 762.89 726.94 27.41 o 1 -5 1 4088.45 4010.17 160.45 o 2 -5 1 4478.54 4499.83 94.08 o 3 -5 1 202.06 270.91 26.63 o 4 -5 1 1758.55 1721.81 49.85 o 5 -5 1 2017.83 2221.96 65.04 o 6 -5 1 2701.82 2619.03 79.89 o 7 -5 1 280.09 315.77 35.75 o 8 -5 1 673.55 748.28 47.40 o 9 -5 1 1115.10 1224.01 54.36 o -10 -4 1 257.25 348.38 37.31 o -9 -4 1 160.26 123.44 32.86 o -8 -4 1 482.90 466.62 31.58 o -7 -4 1 1156.42 1155.18 33.62 o -6 -4 1 743.15 730.45 27.01 o -5 -4 1 808.88 808.77 24.63 o 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8 -3 1 281.06 292.30 35.43 o 9 -3 1 1264.05 1289.56 51.66 o 10 -3 1 400.58 422.92 47.56 o -10 -2 1 381.23 404.68 40.13 o -9 -2 1 999.73 994.96 42.92 o -8 -2 1 1356.07 1360.64 40.13 o -7 -2 1 2314.61 2405.95 71.31 o -6 -2 1 1693.81 1653.70 48.40 o -5 -2 1 3855.32 4153.02 70.62 o -4 -2 1 4915.12 5227.24 68.49 o -3 -2 1 4705.66 4973.73 60.12 o -2 -2 1 6391.32 6737.52 62.85 o -1 -2 1 3134.39 3189.15 108.02 o 0 -2 1 16377.00 16226.40 313.09 o 1 -2 1 10570.07 10519.69 331.80 o 2 -2 1 460.04 467.16 19.61 o 3 -2 1 7504.74 7173.25 91.86 o 4 -2 1 6612.18 6326.82 90.32 o 5 -2 1 4407.31 4640.44 87.25 o 6 -2 1 3737.14 3485.29 85.25 o 7 -2 1 1890.29 1866.87 57.49 o 8 -2 1 1124.62 1034.19 42.92 o 9 -2 1 1079.79 1053.64 49.66 o 10 -2 1 489.05 563.81 44.33 o -10 -1 1 393.51 387.92 42.76 o -9 -1 1 688.43 665.57 42.76 o -8 -1 1 1256.11 1297.26 40.57 o -7 -1 1 1300.54 1308.13 37.69 o -6 -1 1 1334.59 1433.23 42.26 o -5 -1 1 4998.98 4922.16 76.76 o -4 -1 1 2123.38 2378.63 50.28 o -3 -1 1 1141.56 1118.09 33.65 o -2 -1 1 1441.24 1494.64 30.30 o -1 -1 1 5704.02 5745.63 79.22 o 0 -1 1 12024.74 10801.67 57.54 o 1 -1 1 6284.82 6307.29 44.37 o 2 -1 1 235.47 250.48 13.16 o 3 -1 1 3287.45 3229.14 52.57 o 4 -1 1 3920.65 4091.70 66.17 o 5 -1 1 5155.80 4842.64 78.17 o 6 -1 1 2028.85 1986.58 54.67 o 7 -1 1 2551.44 2456.74 70.27 o 8 -1 1 2038.07 2030.94 63.13 o 9 -1 1 759.00 672.68 42.04 o 10 -1 1 871.93 794.74 49.50 o -10 0 1 292.97 291.58 44.08 o -9 0 1 817.30 856.80 44.02 o -8 0 1 1153.94 1069.97 41.36 o -7 0 1 1359.26 1402.06 38.75 o -6 0 1 1743.10 1705.11 54.26 o -5 0 1 2949.39 3097.49 68.49 o -4 0 1 10974.28 12109.09 114.16 o -3 0 1 5063.97 5296.58 68.49 o -2 0 1 6269.67 6766.59 71.49 o -1 0 1 7596.60 7100.44 126.79 o 2 0 1 788.00 873.78 24.94 o 3 0 1 882.91 914.73 25.53 o 4 0 1 9214.95 9047.60 86.66 o 5 0 1 1738.80 1780.43 48.91 o 6 0 1 336.78 301.17 21.68 o 7 0 1 1104.70 1082.62 32.83 o 8 0 1 846.31 796.93 33.46 o 9 0 1 771.54 690.35 40.29 o 10 0 1 459.30 439.96 40.85 o 11 0 1 172.61 155.18 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