#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204343.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_2204343_Fobs loop_ _publ_author_name 'Zhang, Xian-Ming' _publ_section_title ; catena-Poly[[bis[triaqua[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]cobalt(II)]]-\m~4~-tetravanadato] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1411 _journal_page_last m1413 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.313 _cell_angle_beta 91.631 _cell_angle_gamma 103.402 _cell_length_a 8.0562 _cell_length_b 8.2506 _cell_length_c 14.2532 _exptl_crystal_F_000 550.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb6090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HS0239P in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.81 _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 1 0 0 810.47 876.92 21.82 o 2 0 0 6350.32 6763.72 85.44 o 3 0 0 872.91 890.95 39.09 o 4 0 0 307.95 318.71 27.26 o 5 0 0 139.98 120.78 21.97 o 6 0 0 787.13 740.56 52.60 o 7 0 0 831.47 837.76 61.79 o 8 0 0 243.10 285.35 43.64 o 9 0 0 238.48 255.82 43.93 o -9 1 0 335.09 339.06 48.93 o -8 1 0 1543.93 1652.82 89.70 o -7 1 0 7.07 6.54 8.67 o -6 1 0 1234.89 1248.30 65.75 o -5 1 0 529.99 526.47 38.94 o -4 1 0 257.92 237.08 23.14 o -3 1 0 3029.06 2930.36 67.52 o -2 1 0 3376.34 3338.84 57.53 o -1 1 0 323.15 349.49 14.33 o 0 1 0 408.39 413.77 9.11 o 1 1 0 2466.18 2680.70 77.33 o 2 1 0 54198.54 52045.21 185.43 o 3 1 0 7.88 37.25 11.75 o 4 1 0 181.08 198.44 23.66 o 5 1 0 1332.90 1147.94 60.61 o 6 1 0 1571.25 1575.16 78.68 o 7 1 0 5.25 15.65 11.83 o 9 1 0 300.93 303.06 49.30 o -9 2 0 36.33 35.85 16.02 o -8 2 0 600.63 583.27 51.13 o -7 2 0 4.61 10.29 8.89 o -6 2 0 11879.35 12008.85 195.13 o -5 2 0 5824.91 5760.73 123.57 o -4 2 0 1854.70 1877.12 61.49 o -3 2 0 326.08 286.53 21.53 o -2 2 0 761.63 780.90 30.64 o -1 2 0 194.57 191.39 10.21 o 0 2 0 1203.59 1234.05 21.97 o 1 2 0 12735.35 14051.07 122.36 o 2 2 0 586.29 476.84 24.17 o 3 2 0 175.72 143.88 14.95 o 4 2 0 9968.66 11063.99 162.44 o 5 2 0 235.45 276.90 32.77 o 6 2 0 2.60 0.44 10.21 o 7 2 0 280.83 337.44 46.51 o 8 2 0 8.10 22.19 15.21 o -9 3 0 559.48 606.19 55.10 o -8 3 0 197.60 209.16 34.09 o -7 3 0 96.47 93.01 22.55 o -6 3 0 325.75 281.68 29.90 o -5 3 0 5.85 5.29 6.91 o -4 3 0 3818.86 4045.17 93.53 o -3 3 0 246.69 163.91 17.49 o -2 3 0 6.14 7.64 4.26 o -1 3 0 229.88 254.49 13.44 o 0 3 0 2315.28 2332.47 36.66 o 1 3 0 906.76 911.15 19.68 o 2 3 0 1939.19 2107.84 32.14 o 3 3 0 1424.72 1519.72 70.27 o 4 3 0 2425.72 2195.24 89.56 o 5 3 0 1257.23 1238.38 72.95 o 6 3 0 3851.23 3938.42 137.24 o 7 3 0 1109.28 1152.94 80.82 o 8 3 0 17.29 26.45 17.93 o -9 4 0 611.16 687.66 60.98 o -8 4 0 264.87 302.03 37.03 o -7 4 0 14.21 30.20 12.78 o -6 4 0 194.33 203.65 29.24 o -5 4 0 1069.89 1036.79 53.78 o -4 4 0 5303.40 5381.48 114.24 o -3 4 0 973.72 960.23 33.50 o -2 4 0 6872.65 6901.99 82.87 o -1 4 0 1017.21 1201.80 31.44 o 0 4 0 255.40 272.57 14.77 o 1 4 0 2745.31 2959.16 49.89 o 2 4 0 624.53 662.04 19.96 o 3 4 0 1137.88 1145.88 68.73 o 4 4 0 138.70 113.80 26.96 o 5 4 0 653.55 592.52 55.69 o 6 4 0 31.30 43.42 21.38 o 7 4 0 844.27 734.98 67.15 o -9 5 0 212.45 196.31 34.82 o -8 5 0 434.73 541.54 49.08 o -7 5 0 4.13 12.42 9.99 o -6 5 0 82.22 112.92 23.73 o -5 5 0 1144.60 1097.25 42.83 o -4 5 0 2289.91 2146.89 56.57 o -3 5 0 2048.15 1955.36 50.84 o -2 5 0 5390.16 5701.73 82.58 o -1 5 0 2598.13 2652.80 52.97 o 0 5 0 280.79 281.16 17.12 o 1 5 0 1884.81 1570.75 74.79 o 2 5 0 715.13 743.13 55.10 o 3 5 0 135.68 142.75 31.00 o 4 5 0 61.25 61.86 22.11 o 5 5 0 62.48 62.30 24.54 o 6 5 0 956.01 870.82 74.06 o 7 5 0 463.90 460.79 55.32 o -9 6 0 87.89 151.34 38.28 o -8 6 0 1321.17 1442.18 62.67 o -7 6 0 93.32 108.29 18.51 o -6 6 0 34.24 31.15 10.14 o -5 6 0 179.41 155.39 19.18 o -4 6 0 1546.06 1459.82 49.22 o -3 6 0 0.88 5.66 5.80 o -2 6 0 12.19 13.15 6.54 o -1 6 0 123.54 154.06 14.69 o 0 6 0 2648.18 2607.10 98.74 o 1 6 0 1277.81 1227.51 73.62 o 2 6 0 1473.93 1477.30 84.12 o 3 6 0 30.85 40.11 19.91 o 4 6 0 615.84 613.61 61.27 o 5 6 0 102.58 122.25 35.04 o 6 6 0 144.15 183.16 42.83 o -8 7 0 515.99 584.15 60.17 o -7 7 0 866.01 913.87 47.31 o -6 7 0 1.34 14.84 8.15 o -5 7 0 93.57 125.92 18.37 o -4 7 0 1390.59 1324.12 48.49 o -3 7 0 750.47 760.84 36.07 o -2 7 0 209.05 230.18 35.19 o -1 7 0 496.37 527.80 46.95 o 0 7 0 3595.60 3620.89 129.16 o 1 7 0 20.68 21.23 15.65 o 2 7 0 3407.04 3447.72 138.41 o 3 7 0 254.06 258.76 45.55 o 4 7 0 117.26 125.70 36.44 o 5 7 0 39.65 81.18 29.90 o -7 8 0 64.78 90.37 18.22 o -6 8 0 1241.64 1159.62 52.09 o -5 8 0 235.05 253.03 38.13 o -4 8 0 370.15 406.87 42.54 o -3 8 0 1426.31 1391.12 79.27 o -2 8 0 589.69 596.34 52.68 o -1 8 0 58.53 101.31 27.55 o 0 8 0 58.69 108.22 30.05 o 1 8 0 42.89 56.86 25.05 o 2 8 0 1696.62 1797.33 107.93 o 4 8 0 486.89 393.57 59.95 o -6 9 0 1625.47 1888.87 99.18 o -5 9 0 250.04 289.76 43.20 o -4 9 0 2188.23 2395.80 112.11 o -3 9 0 696.21 604.06 55.98 o -2 9 0 226.94 234.66 41.66 o -1 9 0 0.41 30.56 18.37 o 0 9 0 3.72 12.34 13.81 o 1 9 0 317.09 355.22 55.47 o 2 9 0 55.06 76.26 30.27 o -3 10 0 754.43 822.48 69.72 o -2 10 0 18.40 31.89 17.93 o -1 10 0 538.92 559.68 60.46 o 1 -10 1 1433.88 1692.12 108.59 o 2 -10 1 290.63 292.55 49.08 o 3 -10 1 1270.90 1305.61 88.09 o 4 -10 1 0.22 10.36 10.36 o -2 -9 1 853.55 781.56 76.70 o -1 -9 1 215.41 241.78 46.87 o 0 -9 1 17.37 55.32 23.95 o 1 -9 1 21.47 27.40 17.85 o 2 -9 1 35.93 65.46 24.46 o 3 -9 1 664.69 681.79 58.85 o 4 -9 1 183.32 226.80 38.42 o 5 -9 1 52.36 72.29 23.66 o -4 -8 1 23.93 17.93 16.82 o -3 -8 1 1441.65 1565.10 108.29 o -2 -8 1 42.66 61.86 25.35 o -1 -8 1 696.67 792.21 70.02 o 0 -8 1 51.65 55.91 23.58 o 1 -8 1 1881.32 1930.97 97.64 o 2 -8 1 3075.28 3142.02 118.95 o 3 -8 1 51.92 37.84 18.15 o 4 -8 1 2154.21 2076.44 93.53 o 5 -8 1 1456.47 1516.83 57.82 o 6 -8 1 0.76 0.73 10.36 o 7 -8 1 23.47 46.43 21.16 o -5 -7 1 1.89 7.79 13.37 o -4 -7 1 149.77 166.11 40.19 o -3 -7 1 16.07 34.82 23.14 o -2 -7 1 112.06 106.75 30.12 o -1 -7 1 49.29 72.95 26.82 o 0 -7 1 138.75 160.45 32.18 o 1 -7 1 9.89 12.42 14.69 o 2 -7 1 492.31 476.22 27.70 o 3 -7 1 224.98 229.44 20.35 o 4 -7 1 1309.81 1255.28 48.05 o 5 -7 1 357.50 378.73 27.48 o 6 -7 1 118.82 138.49 19.54 o 7 -7 1 2029.59 2084.30 106.09 o 8 -7 1 289.78 264.78 44.74 o -6 -6 1 2.90 12.64 14.40 o -5 -6 1 106.54 126.37 35.41 o -4 -6 1 1931.00 1973.95 106.68 o -3 -6 1 618.20 678.26 62.23 o -2 -6 1 3261.36 3431.41 127.39 o -1 -6 1 2023.34 1982.18 91.03 o 0 -6 1 69.78 63.18 20.79 o 1 -6 1 14.56 24.39 8.15 o 2 -6 1 2931.34 2830.59 68.47 o 3 -6 1 2016.37 1977.47 54.73 o 4 -6 1 1380.08 1376.36 47.61 o 5 -6 1 1413.68 1243.97 46.36 o 6 -6 1 232.77 233.48 22.33 o 7 -6 1 82.82 63.18 13.96 o 8 -6 1 39.89 36.15 21.45 o 9 -6 1 31.95 48.34 20.20 o -7 -5 1 23.92 37.25 17.49 o -6 -5 1 89.04 105.50 32.25 o -5 -5 1 22.14 21.82 16.46 o -4 -5 1 758.89 635.65 57.08 o -3 -5 1 10.65 5.95 14.18 o -2 -5 1 723.75 724.99 29.98 o -1 -5 1 3539.53 3674.15 64.65 o 0 -5 1 66.79 67.22 10.65 o 1 -5 1 1709.81 1591.33 41.73 o 2 -5 1 2745.83 2735.96 57.23 o 3 -5 1 33.57 32.55 8.89 o 4 -5 1 230.87 220.26 18.81 o 5 -5 1 198.62 189.11 19.62 o 6 -5 1 212.45 222.98 21.67 o 7 -5 1 33.45 30.86 10.95 o 8 -5 1 2390.43 2488.01 77.66 o 9 -5 1 272.37 310.92 48.93 o -7 -4 1 1286.93 1339.70 92.35 o -6 -4 1 228.97 164.72 36.51 o -5 -4 1 240.43 279.55 42.39 o -4 -4 1 572.99 571.14 28.87 o -3 -4 1 2749.98 2741.62 58.41 o -2 -4 1 300.37 328.18 19.54 o -1 -4 1 3523.86 3748.28 59.29 o 0 -4 1 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987.52 73.65 o -1 -2 1 2629.52 2776.22 40.04 o 0 -2 1 2424.44 2525.26 34.16 o 1 -2 1 31.00 29.90 5.36 o 2 -2 1 613.30 578.49 18.95 o 3 -2 1 3242.49 3167.96 64.95 o 4 -2 1 423.71 483.05 30.56 o 5 -2 1 5390.31 5217.36 111.89 o 6 -2 1 4152.47 3719.19 107.56 o 7 -2 1 15.73 26.30 13.22 o 8 -2 1 92.37 106.01 25.27 o 9 -2 1 94.00 118.14 29.39 o -9 -1 1 51.95 56.79 24.02 o -8 -1 1 8.94 18.88 16.02 o -7 -1 1 82.91 98.45 26.52 o -6 -1 1 750.90 714.19 53.56 o -5 -1 1 2796.36 2837.50 97.71 o -4 -1 1 335.16 310.26 29.90 o -3 -1 1 1821.36 1559.37 36.66 o -2 -1 1 319.35 344.49 15.35 o -1 -1 1 4372.85 4695.00 44.60 o 0 -1 1 123.29 134.59 5.95 o 1 -1 1 2206.27 2241.59 25.79 o 2 -1 1 962.39 986.75 29.68 o 3 -1 1 32.75 28.29 8.30 o 4 -1 1 5518.38 5429.53 104.10 o 5 -1 1 143.63 134.01 22.33 o 6 -1 1 1309.73 1309.28 66.42 o 7 -1 1 283.89 288.14 34.31 o 8 -1 1 0.05 6.76 8.74 o 9 -1 1 21.21 47.83 20.94 o -9 0 1 35.31 51.06 23.22 o -8 0 1 6.28 21.45 13.00 o -7 0 1 5.60 3.45 7.86 o -6 0 1 1139.64 1069.55 64.95 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262.25 330.24 40.26 o -7 2 1 123.98 119.09 25.86 o -6 2 1 1578.67 1454.53 71.26 o -5 2 1 3473.41 3502.16 99.26 o -4 2 1 1368.43 1417.13 56.28 o -3 2 1 16.78 8.52 6.24 o -2 2 1 285.02 252.66 19.03 o -1 2 1 4877.79 4881.09 73.39 o 0 2 1 243.24 265.19 8.22 o 1 2 1 8845.14 8967.75 181.28 o 2 2 1 1296.47 1364.75 43.27 o 3 2 1 4116.78 4274.67 62.80 o 4 2 1 12.79 17.82 6.46 o 5 2 1 41.20 30.93 14.33 o 6 2 1 976.77 988.30 65.02 o 7 2 1 578.24 496.28 48.56 o 8 2 1 813.16 802.72 66.71 o -9 3 1 298.19 255.45 41.22 o -8 3 1 1415.44 1510.80 83.83 o -7 3 1 1938.73 1920.02 86.62 o -6 3 1 349.26 347.58 34.38 o -5 3 1 477.39 414.21 34.82 o -4 3 1 11.61 35.85 12.05 o -3 3 1 204.65 185.80 19.54 o -2 3 1 3966.58 3979.41 80.52 o -1 3 1 587.11 532.50 18.59 o 0 3 1 1.86 6.67 2.49 o 1 3 1 4.41 11.85 3.07 o 2 3 1 91.57 107.05 7.64 o 3 3 1 29.56 20.15 6.62 o 4 3 1 1735.51 1771.14 46.63 o 5 3 1 1058.38 1143.31 71.63 o 6 3 1 25.22 26.89 15.06 o 7 3 1 1158.39 1195.62 81.18 o 8 3 1 548.72 583.41 59.00 o -9 4 1 24.09 44.01 20.35 o -8 4 1 549.69 624.48 55.47 o -7 4 1 1348.81 1266.30 70.82 o -6 4 1 24.95 23.88 12.64 o -5 4 1 3396.89 3329.51 99.48 o -4 4 1 3978.89 3886.77 99.77 o -3 4 1 1304.64 1240.37 52.53 o -2 4 1 2779.21 2481.91 49.59 o -1 4 1 587.29 621.47 22.55 o 0 4 1 973.97 1040.39 26.15 o 1 4 1 32.22 31.37 5.66 o 2 4 1 5758.76 6019.98 191.13 o 3 4 1 1846.66 1888.50 50.14 o 4 4 1 1782.82 1486.63 79.42 o 5 4 1 787.67 778.10 60.98 o 6 4 1 281.37 206.59 39.45 o 7 4 1 125.40 178.90 39.53 o -9 5 1 174.38 186.83 35.63 o -8 5 1 0.19 2.79 7.64 o -7 5 1 1512.98 1523.66 80.01 o -6 5 1 115.43 111.97 24.02 o -5 5 1 181.29 168.24 27.18 o -4 5 1 15.87 9.18 7.13 o -3 5 1 7.23 7.42 5.00 o -2 5 1 220.96 205.12 16.02 o -1 5 1 944.16 903.88 30.05 o 0 5 1 817.70 915.49 28.21 o 1 5 1 2788.59 2782.10 97.42 o 2 5 1 3415.23 3504.59 73.20 o 3 5 1 1095.46 1046.04 69.35 o 4 5 1 0.29 -2.42 9.40 o 5 5 1 979.88 957.22 73.84 o 6 5 1 35.04 56.28 24.98 o 7 5 1 176.34 230.98 45.11 o -9 6 1 10.96 11.39 13.08 o -8 6 1 1363.87 1574.43 88.75 o -7 6 1 413.29 426.19 31.66 o -6 6 1 177.93 196.09 22.33 o -5 6 1 84.24 79.42 14.84 o -4 6 1 351.04 330.75 23.73 o -3 6 1 4607.88 4585.38 82.36 o -2 6 1 88.34 94.04 13.08 o -1 6 1 3020.13 2979.51 100.50 o 0 6 1 936.28 957.44 61.20 o 1 6 1 162.20 146.79 29.83 o 2 6 1 631.43 617.13 54.95 o 3 6 1 13.69 22.41 14.47 o 4 6 1 124.43 97.86 30.34 o 5 6 1 43.58 70.75 27.62 o 6 6 1 39.96 48.71 23.36 o -8 7 1 5.47 15.35 9.04 o -7 7 1 12.14 24.61 11.02 o -6 7 1 167.27 179.85 22.70 o -5 7 1 316.63 329.29 25.71 o -4 7 1 308.63 274.85 23.29 o -3 7 1 56.61 78.83 21.97 o -2 7 1 293.40 276.17 34.53 o -1 7 1 866.35 910.42 63.48 o 0 7 1 701.14 823.29 62.15 o 1 7 1 59.16 61.35 24.69 o 2 7 1 1437.25 1471.79 89.93 o 3 7 1 685.18 696.99 66.71 o 4 7 1 228.34 177.65 42.17 o 5 7 1 540.37 517.36 59.73 o -7 8 1 882.40 855.54 47.02 o -6 8 1 438.54 416.42 44.96 o -5 8 1 0.36 7.35 10.80 o -4 8 1 322.31 340.89 39.89 o -3 8 1 1.32 16.24 12.42 o -2 8 1 516.88 441.99 46.29 o -1 8 1 32.56 27.55 17.93 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