#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181102 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218268.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_2218268_Fobs loop_ _publ_author_name 'Shibahara, Takashi' 'Ogasahara, Shinobu' 'Sakane, Genta' _publ_section_title ; catena-Poly[[diaquazinc(II)]-\m-L-cysteinato(2{-})-\k^4^S:S,N,O-[di-\m-sulfido-bis[oxidomolybdate(V)](Mo---Mo)]-\m-L-cysteinato(2{-})-\k^4^S,N,O:S] ; _journal_coeditor_code WK2080 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m605 _journal_page_last m606 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.202 _cell_angle_gamma 90.000 _cell_length_a 8.6881 _cell_length_b 10.3529 _cell_length_c 9.8686 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7102 _cod_data_source_file wk2080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' __B060130_fin' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.39 _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+1/2, -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 0 -14 0 3386.24 3366.69 119.68 o 1 -14 0 305.41 273.13 11.48 o 2 -14 0 1263.15 1208.60 44.29 o 3 -14 0 23.72 24.81 4.16 o 1 -13 0 240.51 226.53 6.81 o 2 -13 0 920.72 894.07 33.12 o 3 -13 0 1350.96 1291.20 47.13 o 4 -13 0 400.99 355.26 14.48 o 0 -12 0 2490.32 2467.98 87.89 o 1 -12 0 557.20 520.26 13.95 o 2 -12 0 2898.66 2848.81 71.56 o 3 -12 0 885.99 836.18 30.99 o 4 -12 0 490.58 480.26 18.69 o 1 -11 0 1777.60 1774.40 44.85 o 2 -11 0 3970.29 3935.90 98.35 o 3 -11 0 3595.80 3575.09 89.46 o 4 -11 0 858.57 820.42 30.45 o 5 -11 0 2697.64 2617.46 93.18 o 6 -11 0 165.83 152.63 7.07 o 7 -11 0 862.40 824.91 31.05 o 0 -10 0 5329.15 5396.36 190.01 o 1 -10 0 756.38 735.87 19.04 o 2 -10 0 2506.05 2439.59 61.20 o 3 -10 0 410.66 387.10 8.51 o 4 -10 0 2143.71 2123.20 43.64 o 5 -10 0 1014.15 945.15 24.51 o 6 -10 0 102.25 95.38 4.92 o 7 -10 0 880.32 815.63 30.54 o 8 -10 0 1422.59 1316.03 48.28 o 1 -9 0 1258.22 1275.66 33.40 o 2 -9 0 1565.69 1554.88 39.16 o 3 -9 0 2816.05 2789.63 56.97 o 4 -9 0 1382.93 1338.03 27.70 o 5 -9 0 4062.83 3883.07 79.20 o 6 -9 0 236.78 215.90 9.15 o 7 -9 0 291.77 265.79 11.12 o 8 -9 0 2527.51 2351.14 84.38 o 9 -9 0 546.73 515.51 20.37 o 0 -8 0 4355.02 4412.28 109.60 o 1 -8 0 783.42 778.39 16.18 o 2 -8 0 1643.69 1572.26 32.25 o 3 -8 0 209.86 202.34 6.08 o 4 -8 0 4923.94 4675.95 95.09 o 5 -8 0 2693.84 2505.63 108.77 o 6 -8 0 308.26 263.36 10.74 o 7 -8 0 1006.28 927.89 34.22 o 8 -8 0 1084.91 984.97 36.43 o 9 -8 0 1674.40 1528.79 55.76 o 1 -7 0 2240.24 2191.16 54.65 o 2 -7 0 5370.39 5166.90 104.82 o 3 -7 0 4136.99 4017.44 81.63 o 4 -7 0 1745.84 1665.40 34.21 o 5 -7 0 2839.32 2794.76 69.92 o 6 -7 0 2157.96 1899.55 47.83 o 7 -7 0 704.31 596.98 22.54 o 8 -7 0 936.61 872.35 32.44 o 10 -7 0 142.62 118.26 6.47 o 0 -6 0 10245.27 10235.58 564.13 o 1 -6 0 3634.83 3601.33 73.09 o 2 -6 0 11703.26 11090.23 224.35 o 3 -6 0 2673.81 2670.70 54.41 o 4 -6 0 6033.48 5786.92 117.42 o 5 -6 0 2519.00 2549.22 63.80 o 6 -6 0 819.44 776.22 20.05 o 7 -6 0 2156.79 2089.32 92.02 o 8 -6 0 2240.62 2326.00 83.35 o 9 -6 0 2134.05 1998.16 71.93 o 10 -6 0 560.24 503.35 19.85 o 1 -5 0 4424.15 4209.79 85.31 o 2 -5 0 9263.07 9213.28 186.50 o 3 -5 0 14168.10 13461.79 272.41 o 4 -5 0 1632.08 1638.60 41.09 o 5 -5 0 1903.83 1863.73 46.79 o 6 -5 0 1292.73 1200.98 66.84 o 7 -5 0 3564.01 3398.12 148.84 o 8 -5 0 910.70 884.11 32.77 o 9 -5 0 231.62 226.46 10.01 o 10 -5 0 1537.95 1450.54 52.90 o 0 -4 0 10133.91 9568.57 236.99 o 1 -4 0 269.72 252.77 5.35 o 2 -4 0 16096.93 15169.66 306.81 o 3 -4 0 3812.24 3827.77 77.69 o 4 -4 0 5042.26 4898.94 121.74 o 5 -4 0 2104.02 2108.26 74.85 o 6 -4 0 260.64 260.58 7.21 o 7 -4 0 1007.22 966.76 24.85 o 8 -4 0 2603.86 2558.29 74.35 o 9 -4 0 2417.12 2474.82 88.58 o 10 -4 0 278.49 247.84 10.65 o 11 -4 0 125.72 106.27 5.89 o 1 -3 0 64.45 63.13 1.99 o 2 -3 0 5245.68 5260.17 152.22 o 3 -3 0 3807.15 3599.81 73.42 o 4 -3 0 621.71 578.50 12.02 o 5 -3 0 3509.19 3243.66 73.75 o 6 -3 0 2210.74 2138.14 48.91 o 7 -3 0 9975.41 9308.68 237.05 o 8 -3 0 920.62 909.51 23.53 o 9 -3 0 420.54 410.08 11.32 o 10 -3 0 1894.75 2005.08 72.35 o 11 -3 0 1837.41 1706.68 61.95 o 2 -2 0 18298.47 15991.28 396.04 o 3 -2 0 2878.16 2761.81 90.25 o 4 -2 0 809.71 831.36 34.68 o 5 -2 0 3743.87 3579.13 109.68 o 6 -2 0 2745.17 2659.89 54.26 o 7 -2 0 123.86 130.38 3.28 o 8 -2 0 401.15 379.15 10.64 o 9 -2 0 1508.31 1502.67 94.83 o 10 -2 0 243.97 234.03 17.85 o 11 -2 0 344.45 327.88 13.61 o 3 -1 0 647.29 605.59 19.68 o 4 -1 0 1106.46 1079.36 22.16 o 5 -1 0 16439.73 15488.29 313.32 o 6 -1 0 3851.11 3977.39 80.91 o 7 -1 0 7257.84 7511.23 152.42 o 8 -1 0 628.65 630.30 13.49 o 9 -1 0 234.88 234.12 5.59 o 10 -1 0 1679.01 1745.88 48.22 o 11 -1 0 1906.13 1833.49 66.22 o 3 0 0 6112.14 5671.54 114.87 o 4 0 0 732.41 728.24 15.08 o 5 0 0 1030.99 1021.91 21.12 o 6 0 0 1225.78 1185.22 24.52 o 7 0 0 608.94 618.40 13.19 o 8 0 0 59.92 65.35 4.15 o 9 0 0 21.78 30.70 5.82 o 10 0 0 269.00 288.19 7.58 o 11 0 0 54.95 54.59 7.29 o 3 1 0 804.10 744.17 15.32 o 4 1 0 1140.51 1098.76 22.57 o 5 1 0 16305.24 15156.08 449.97 o 6 1 0 4010.33 4207.93 85.60 o 7 1 0 7269.70 7364.09 149.49 o 8 1 0 642.61 665.53 14.28 o 9 1 0 321.91 335.23 7.73 o 10 1 0 1603.17 1719.64 36.42 o 11 1 0 1967.93 1982.44 42.54 o 2 2 0 18718.35 17499.65 612.94 o 3 2 0 2599.07 2592.41 52.68 o 4 2 0 897.41 963.37 19.85 o 5 2 0 3408.38 3400.34 84.72 o 6 2 0 2769.68 2802.12 57.19 o 7 2 0 92.41 103.23 5.47 o 8 2 0 445.66 468.35 18.53 o 9 2 0 1484.31 1572.73 40.19 o 10 2 0 262.54 262.55 16.18 o 11 2 0 369.24 381.24 27.66 o 1 3 0 83.76 85.09 1.95 o 2 3 0 4941.94 4919.03 137.44 o 3 3 0 4307.53 4440.36 177.01 o 4 3 0 519.88 521.10 18.45 o 5 3 0 3678.36 3748.84 76.26 o 6 3 0 2415.62 2550.84 52.15 o 7 3 0 9755.12 10018.93 291.55 o 8 3 0 1130.60 1200.59 25.14 o 9 3 0 416.78 443.67 14.68 o 10 3 0 1704.97 1848.04 47.25 o 11 3 0 1980.49 2048.30 52.60 o 0 4 0 9777.36 8233.66 288.52 o 1 4 0 274.38 246.35 5.14 o 2 4 0 15828.53 15455.03 441.67 o 3 4 0 3536.14 3702.78 91.99 o 4 4 0 5481.54 5647.03 114.52 o 5 4 0 1939.05 2101.82 43.01 o 6 4 0 281.95 316.77 7.06 o 7 4 0 1057.08 1130.94 38.02 o 8 4 0 2675.41 2776.92 90.03 o 9 4 0 2328.94 2480.60 62.81 o 10 4 0 299.82 309.52 16.23 o 11 4 0 145.24 154.81 5.52 o 1 5 0 4543.31 4447.16 90.03 o 2 5 0 9041.66 9327.70 188.62 o 3 5 0 14177.09 13873.88 343.74 o 4 5 0 1597.45 1729.85 43.32 o 5 5 0 1673.78 1791.25 36.76 o 6 5 0 1407.48 1442.38 36.72 o 7 5 0 3300.39 3598.81 111.70 o 8 5 0 1069.68 1099.21 33.43 o 9 5 0 245.89 271.28 21.50 o 10 5 0 1467.17 1623.08 51.41 o 0 6 0 9845.47 9412.44 329.94 o 1 6 0 3874.62 3984.12 98.94 o 2 6 0 11503.12 11372.72 398.90 o 3 6 0 2482.58 2599.54 92.03 o 4 6 0 6171.47 6474.92 227.84 o 5 6 0 2340.09 2619.19 65.78 o 6 6 0 849.84 910.30 23.66 o 7 6 0 2242.67 2464.90 73.07 o 8 6 0 2131.51 2280.22 67.00 o 9 6 0 2052.95 2192.98 64.17 o 10 6 0 579.11 623.24 17.29 o 1 7 0 2285.25 2422.41 49.20 o 2 7 0 5226.07 5358.01 188.48 o 3 7 0 4033.02 4298.55 151.59 o 4 7 0 1837.63 1968.58 70.27 o 5 7 0 2829.16 3152.67 79.09 o 6 7 0 2261.18 2365.91 59.76 o 7 7 0 637.26 672.92 18.05 o 8 7 0 927.37 993.84 26.19 o 9 7 0 645.64 682.02 18.63 o 10 7 0 90.04 85.02 4.06 o 0 8 0 4196.23 4430.96 155.76 o 1 8 0 751.93 780.07 28.20 o 2 8 0 1690.99 1745.30 62.17 o 3 8 0 181.63 198.40 8.23 o 4 8 0 4920.60 5283.43 186.39 o 5 8 0 2670.34 2921.63 103.96 o 6 8 0 314.53 352.56 18.34 o 7 8 0 963.40 1083.23 28.32 o 8 8 0 1034.59 1122.12 31.76 o 9 8 0 1708.87 1848.08 47.59 o 1 9 0 1188.55 1283.73 45.92 o 2 9 0 1566.23 1631.01 58.27 o 3 9 0 2928.89 3195.14 113.22 o 4 9 0 1403.81 1571.95 56.63 o 5 9 0 4125.74 4557.33 161.36 o 6 9 0 234.34 247.64 7.57 o 7 9 0 385.05 438.24 12.48 o 8 9 0 2621.56 2987.79 76.03 o 9 9 0 498.03 549.83 21.20 o 2 10 0 2708.41 2843.22 100.82 o 3 10 0 465.96 474.49 18.19 o 4 10 0 1930.98 2100.02 75.25 o 5 10 0 1109.25 1224.83 44.90 o 6 10 0 115.89 125.57 4.70 o 7 10 0 820.38 923.91 24.65 o 8 10 0 1376.00 1556.53 59.94 o 4 11 0 908.77 996.91 36.84 o 6 11 0 107.85 121.24 4.63 o 7 11 0 920.84 1024.99 27.31 o 4 12 0 399.71 427.47 17.02 o 5 12 0 23.75 30.33 4.22 o 6 12 0 180.31 186.86 9.18 o 5 13 0 599.71 681.38 26.56 o -3 -14 1 306.59 281.10 11.95 o -2 -14 1 984.90 935.50 34.82 o -1 -14 1 588.70 549.63 21.28 o 0 -14 1 271.81 261.75 11.14 o 1 -14 1 213.37 194.77 10.14 o 2 -14 1 47.23 45.81 4.42 o -5 -13 1 477.77 427.20 17.15 o -4 -13 1 446.45 402.92 16.19 o -3 -13 1 1597.86 1593.28 57.73 o -2 -13 1 2274.45 2212.04 79.27 o -1 -13 1 391.73 380.60 15.13 o 0 -13 1 670.20 641.61 24.34 o 1 -13 1 673.34 646.85 17.23 o 2 -13 1 1846.56 1780.26 45.28 o 3 -13 1 1464.80 1398.26 50.90 o -5 -12 1 697.68 644.59 24.57 o -4 -12 1 177.33 170.00 7.75 o -3 -12 1 845.61 788.37 29.34 o -2 -12 1 4253.28 4189.85 148.28 o -1 -12 1 1827.18 1781.87 45.14 o 0 -12 1 378.57 370.50 12.87 o 1 -12 1 91.43 86.44 3.27 o 2 -12 1 1715.80 1635.50 41.57 o 3 -12 1 3986.34 3861.98 96.71 o 6 -12 1 85.69 89.64 5.15 o -7 -11 1 3528.62 3211.89 114.40 o -6 -11 1 1822.14 1707.56 61.49 o -5 -11 1 517.94 477.45 13.01 o -4 -11 1 1513.48 1433.62 51.87 o -3 -11 1 2816.64 2792.10 99.29 o -2 -11 1 6104.11 6026.32 150.07 o -1 -11 1 111.82 105.19 6.06 o 0 -11 1 4534.78 4528.35 112.99 o 1 -11 1 272.90 248.75 7.11 o 2 -11 1 187.94 195.97 14.46 o 3 -11 1 445.77 431.27 11.71 o 4 -11 1 446.78 437.44 19.69 o 5 -11 1 738.62 719.60 26.89 o 6 -11 1 170.36 164.32 7.65 o 7 -11 1 162.77 151.45 7.42 o -8 -10 1 616.34 560.47 21.80 o -7 -10 1 616.24 550.96 21.18 o -6 -10 1 571.32 542.64 14.66 o -5 -10 1 611.25 590.06 15.69 o -4 -10 1 887.81 856.02 22.14 o -3 -10 1 1745.04 1695.23 34.90 o -2 -10 1 3361.15 3316.61 82.90 o -1 -10 1 2752.96 2780.36 69.62 o 0 -10 1 2918.43 2892.70 72.40 o 1 -10 1 330.18 306.90 8.44 o 2 -10 1 470.53 450.01 9.75 o 3 -10 1 6294.60 6320.54 128.40 o 4 -10 1 1394.75 1379.59 35.07 o 5 -10 1 5695.19 5785.49 144.20 o 6 -10 1 423.13 399.00 15.76 o 7 -10 1 237.73 205.51 9.24 o 8 -10 1 1148.45 1090.22 40.44 o -9 -9 1 2225.42 2008.62 72.55 o -8 -9 1 1794.06 1608.38 58.31 o -7 -9 1 2386.92 2127.69 76.23 o -6 -9 1 956.55 867.94 22.61 o -5 -9 1 1112.26 1009.73 25.98 o -4 -9 1 1983.80 1869.48 38.41 o -3 -9 1 27.89 26.71 2.07 o -2 -9 1 3582.08 3561.41 72.48 o -1 -9 1 673.63 616.47 22.69 o 0 -9 1 2900.30 2814.99 70.38 o 1 -9 1 55.16 58.79 2.23 o 2 -9 1 34.10 38.56 2.22 o 3 -9 1 174.74 157.92 4.91 o 4 -9 1 695.64 696.70 18.10 o 5 -9 1 3709.01 3631.87 109.05 o 6 -9 1 1875.02 1746.40 62.79 o 7 -9 1 32.74 27.67 3.97 o 8 -9 1 1103.22 1019.00 37.92 o -9 -8 1 2313.07 2179.46 78.44 o -8 -8 1 822.63 831.95 31.23 o -7 -8 1 1.16 4.00 3.47 o -6 -8 1 1495.75 1446.58 52.23 o -5 -8 1 1204.23 1169.52 29.90 o -4 -8 1 1509.69 1383.22 34.92 o -3 -8 1 36.25 35.97 2.10 o -2 -8 1 3100.86 3123.43 63.56 o -1 -8 1 4706.88 4604.08 93.45 o 0 -8 1 4254.36 4268.08 86.65 o 1 -8 1 339.61 326.28 7.07 o 2 -8 1 320.11 307.38 7.71 o 3 -8 1 4323.68 4244.85 149.70 o 4 -8 1 386.44 373.21 10.01 o 5 -8 1 8119.83 7904.11 196.43 o 6 -8 1 48.61 47.40 2.92 o 7 -8 1 1002.37 925.31 34.20 o 8 -8 1 640.04 610.05 23.40 o 9 -8 1 58.12 56.92 4.77 o -10 -7 1 508.94 463.64 18.55 o -8 -7 1 1149.81 1131.81 41.65 o -7 -7 1 2997.16 2978.14 105.98 o -6 -7 1 1079.65 1050.95 38.30 o -5 -7 1 1262.57 1203.01 24.93 o -4 -7 1 1731.69 1695.48 34.79 o -3 -7 1 1361.03 1308.24 26.90 o -2 -7 1 8333.71 8139.01 164.84 o -1 -7 1 2869.66 2791.62 49.11 o 0 -7 1 4040.77 4031.22 70.78 o 1 -7 1 1091.19 1073.42 22.10 o 2 -7 1 1112.10 1129.50 23.29 o 3 -7 1 463.42 445.85 9.55 o 4 -7 1 173.99 172.10 4.96 o 5 -7 1 3979.26 3727.79 93.04 o 6 -7 1 1058.09 990.90 28.75 o 7 -7 1 11.68 13.95 3.50 o 8 -7 1 1152.56 1109.39 40.80 o 9 -7 1 1065.57 1006.15 37.40 o -10 -6 1 1810.36 1790.71 65.04 o -9 -6 1 1384.02 1431.25 52.27 o -8 -6 1 1352.44 1365.56 49.68 o -7 -6 1 675.01 620.62 23.37 o -6 -6 1 2756.73 2564.29 109.95 o -5 -6 1 1130.73 1047.57 21.73 o -4 -6 1 3792.48 3670.48 74.64 o -3 -6 1 4094.21 4050.63 82.25 o -2 -6 1 6276.81 6028.91 122.18 o -1 -6 1 7235.28 7039.09 123.41 o 0 -6 1 2990.13 2831.64 49.78 o 1 -6 1 1314.39 1317.93 26.99 o 2 -6 1 3713.21 3722.20 92.57 o 3 -6 1 10063.84 9480.82 192.03 o 4 -6 1 804.00 805.30 25.51 o 5 -6 1 5953.08 5603.70 139.41 o 6 -6 1 5.67 12.89 3.08 o 7 -6 1 2059.69 1876.10 50.77 o 8 -6 1 314.26 275.58 8.12 o 9 -6 1 77.68 79.68 4.98 o 10 -6 1 120.24 121.25 6.55 o -11 -5 1 342.97 325.72 13.92 o -10 -5 1 26.43 35.98 4.48 o -9 -5 1 2324.72 2311.85 82.96 o -8 -5 1 3812.26 3865.47 137.03 o -7 -5 1 4244.29 3934.54 212.53 o -6 -5 1 2020.53 1876.21 51.06 o -5 -5 1 1883.73 1774.53 36.37 o -4 -5 1 5070.56 4825.38 119.87 o -3 -5 1 2209.36 2017.82 41.13 o -2 -5 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