#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218479.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_2218479_Fobs loop_ _publ_author_name 'Yu, Ying-Hui' 'He, Chuan' 'Hou, Guang-Feng' 'Gao, Jin-Sheng' 'Zhang, Hong-Kun' _publ_section_title ; catena-Poly[[tetraaquazinc(II)]-\m-1,3,4-thiadiazol-2,5-diyldithiodiacetato-\k^2^O:O'] ; _journal_coeditor_code NG2446 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m794 _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 94.824 _cell_angle_gamma 90.000 _cell_length_a 5.1554 _cell_length_b 9.5043 _cell_length_c 13.6272 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ng2446Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 147.03 _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 2 -6 0 560.32 544.07 19.64 o 3 -6 0 41.12 41.52 8.72 o 4 -6 0 236.58 258.75 19.89 o 1 -5 0 406.15 442.01 12.09 o 2 -5 0 2332.12 2274.02 79.77 o 4 -5 0 322.00 305.06 19.69 o 1 -4 0 1988.98 1916.32 49.42 o 2 -4 0 557.91 554.68 17.60 o 3 -4 0 557.65 570.55 23.36 o 5 -4 0 446.55 447.16 29.94 o 1 -3 0 5012.96 5030.43 104.86 o 2 -3 0 674.18 661.45 9.32 o 3 -3 0 2102.08 2077.71 31.66 o 4 -3 0 59.46 68.14 6.19 o 5 -3 0 52.15 55.90 7.73 o 1 -2 0 2159.88 2127.49 29.86 o 2 -2 0 594.75 589.84 8.53 o 3 -2 0 647.10 659.40 9.32 o 4 -2 0 270.81 299.11 13.87 o 5 -2 0 149.12 157.25 12.45 o 6 -2 0 4.13 9.79 8.93 o 1 -1 0 3916.48 3943.81 76.10 o 3 -1 0 2859.23 2765.60 45.85 o 4 -1 0 1972.11 2006.95 28.69 o 5 -1 0 329.80 310.89 9.23 o 1 0 0 6708.68 6944.65 110.00 o 2 0 0 1419.10 1453.12 21.41 o 3 0 0 642.40 659.37 11.21 o 4 0 0 1273.30 1241.11 17.57 o 5 0 0 101.35 101.02 3.54 o 6 0 0 101.13 113.44 16.58 o 1 1 0 3704.57 3645.12 57.54 o 2 1 0 1253.58 1212.95 14.23 o 3 1 0 2746.33 2719.71 45.33 o 4 1 0 2078.46 2088.62 30.87 o 5 1 0 339.77 339.29 7.07 o 6 1 0 32.84 35.86 5.82 o 0 2 0 14461.47 12621.02 344.52 o 1 2 0 2362.35 2315.83 31.22 o 2 2 0 534.95 537.83 7.98 o 3 2 0 682.90 701.27 11.90 o 4 2 0 257.63 255.18 6.26 o 5 2 0 131.36 131.15 5.89 o 6 2 0 19.60 17.94 6.89 o 1 3 0 4736.24 4632.48 133.80 o 2 3 0 743.67 723.06 8.37 o 3 3 0 2108.48 2085.30 25.03 o 4 3 0 55.84 64.72 6.65 o 5 3 0 59.33 63.97 4.89 o 6 3 0 154.42 139.84 7.47 o 0 4 0 7157.79 6925.45 167.00 o 1 4 0 2060.69 2011.39 31.74 o 2 4 0 518.28 504.15 7.24 o 3 4 0 594.17 595.63 7.87 o 4 4 0 87.80 76.28 4.18 o 5 4 0 535.40 527.51 13.99 o 6 4 0 90.32 94.92 7.41 o 1 5 0 366.44 402.73 7.69 o 2 5 0 2364.13 2325.97 35.47 o 3 5 0 98.37 96.43 4.99 o 4 5 0 276.18 271.12 9.82 o 5 5 0 100.42 119.14 10.85 o 6 5 0 239.98 220.03 14.09 o 0 6 0 2527.69 2566.48 51.90 o 1 6 0 3013.88 3004.30 59.78 o 2 6 0 520.60 536.36 12.05 o 3 6 0 49.64 47.51 2.94 o 4 6 0 310.96 319.15 13.71 o 5 6 0 191.41 211.28 14.06 o 1 7 0 419.80 436.03 9.73 o 2 7 0 708.16 714.78 13.17 o 3 7 0 1239.66 1271.93 22.65 o 4 7 0 379.30 396.38 21.28 o 5 7 0 55.57 61.30 10.69 o 1 8 0 1301.83 1310.35 21.68 o 2 8 0 71.26 78.94 5.09 o 3 8 0 60.93 69.64 3.59 o 4 8 0 57.40 97.83 15.40 o 5 8 0 196.84 213.25 19.38 o 1 9 0 198.05 209.14 6.54 o 2 9 0 307.07 323.33 9.19 o 3 9 0 757.08 752.55 20.71 o 4 9 0 124.72 158.63 20.96 o 0 10 0 1757.19 1738.52 65.34 o 1 10 0 88.98 75.42 20.02 o 2 10 0 75.81 94.80 7.09 o 3 10 0 22.65 17.99 4.75 o 1 11 0 139.03 137.82 9.20 o 2 11 0 32.79 39.99 5.67 o 3 11 0 123.67 131.03 7.73 o 0 12 0 225.47 227.84 21.88 o 1 12 0 153.55 149.41 21.37 o 2 -7 1 276.31 265.69 13.16 o 3 -7 1 70.48 85.69 10.76 o 4 -7 1 816.39 792.62 35.86 o 2 -6 1 2.90 7.80 4.79 o 3 -6 1 138.69 128.84 12.29 o 5 -6 1 485.82 486.03 31.11 o 0 -5 1 1289.91 1244.73 26.88 o 1 -5 1 195.58 202.08 5.65 o 2 -5 1 75.20 74.41 5.21 o 3 -5 1 236.04 245.85 9.21 o 4 -5 1 126.50 166.99 15.40 o -5 -4 1 608.27 619.00 23.11 o -4 -4 1 1313.73 1291.51 29.57 o -3 -4 1 858.27 839.52 17.05 o -2 -4 1 2104.02 2102.03 38.02 o 0 -4 1 1254.47 1218.94 21.37 o 1 -4 1 871.38 875.45 14.70 o 2 -4 1 276.47 276.98 6.29 o 3 -4 1 140.12 133.84 3.99 o 4 -4 1 13.91 8.87 0.87 o -6 -3 1 88.36 105.73 12.96 o -5 -3 1 127.84 129.09 11.27 o -4 -3 1 72.87 83.37 6.45 o -3 -3 1 48.07 55.04 4.18 o -2 -3 1 1051.18 968.77 16.67 o 0 -3 1 1087.28 1113.66 24.10 o 1 -3 1 808.15 823.15 15.65 o 2 -3 1 1152.96 1165.73 19.71 o 3 -3 1 1137.04 1130.47 21.24 o 4 -3 1 2237.93 2139.30 41.95 o 5 -3 1 636.45 620.12 32.08 o 6 -3 1 23.30 35.65 12.04 o -6 -2 1 156.16 152.81 16.17 o -5 -2 1 448.27 438.65 21.93 o -4 -2 1 2595.49 2565.92 59.38 o -3 -2 1 887.41 852.41 20.60 o -2 -2 1 997.20 1003.16 22.35 o -1 -2 1 513.29 548.82 11.53 o 0 -2 1 4260.91 4319.30 87.50 o 1 -2 1 1649.55 1717.55 31.09 o 3 -2 1 61.81 68.36 2.85 o 4 -2 1 320.26 326.35 6.09 o 5 -2 1 93.38 82.64 4.20 o -5 -1 1 419.68 437.83 22.24 o -4 -1 1 24.23 25.61 1.57 o -3 -1 1 606.83 602.32 7.56 o -2 -1 1 854.73 729.22 10.71 o -1 -1 1 6344.33 6359.55 139.04 o 1 -1 1 1707.86 1681.44 23.34 o 2 -1 1 334.94 337.08 5.37 o 3 -1 1 2582.58 2483.44 43.23 o 4 -1 1 961.89 951.39 18.88 o 5 -1 1 434.04 438.62 10.78 o -5 0 1 1530.56 1512.44 24.99 o -4 0 1 344.15 351.95 6.12 o -3 0 1 257.19 243.45 4.68 o -2 0 1 3098.55 3024.17 40.06 o -1 0 1 1438.03 1418.62 17.73 o 1 0 1 340.94 321.08 4.25 o 2 0 1 6.01 5.73 1.62 o 3 0 1 54.78 52.44 2.86 o 4 0 1 314.22 331.86 9.89 o 5 0 1 659.73 661.75 13.33 o 6 0 1 459.84 476.54 30.35 o -6 1 1 213.46 224.42 22.03 o -5 1 1 420.13 421.16 9.55 o -4 1 1 23.20 23.60 2.66 o -3 1 1 707.22 712.12 10.41 o -2 1 1 606.90 644.06 10.35 o -1 1 1 6484.73 6097.42 253.95 o 1 1 1 1612.17 1582.80 19.26 o 2 1 1 341.68 340.10 5.46 o 3 1 1 2660.97 2615.66 34.36 o 4 1 1 862.91 846.08 18.10 o 5 1 1 385.50 395.09 8.46 o 6 1 1 6.37 7.13 3.31 o -6 2 1 156.47 158.11 14.07 o -5 2 1 487.33 488.13 16.46 o -4 2 1 2550.47 2501.01 38.68 o -3 2 1 941.10 916.84 12.71 o -2 2 1 1111.73 1092.10 15.54 o -1 2 1 497.47 529.94 6.22 o 0 2 1 3952.43 3957.76 83.41 o 1 2 1 1654.81 1681.27 20.68 o 2 2 1 741.14 734.23 8.97 o 3 2 1 58.70 60.87 2.68 o 4 2 1 302.20 306.57 10.23 o 5 2 1 96.44 109.41 5.25 o 6 2 1 473.63 474.34 13.11 o -6 3 1 103.95 101.78 10.96 o -5 3 1 138.97 140.70 7.32 o -4 3 1 75.21 81.08 4.91 o -3 3 1 60.43 66.22 4.03 o -2 3 1 1048.16 968.03 11.46 o -1 3 1 2348.38 2348.50 36.32 o 0 3 1 1324.84 1326.81 22.75 o 1 3 1 868.19 873.35 12.32 o 2 3 1 1089.35 1081.23 14.71 o 3 3 1 1089.77 1084.46 15.72 o 4 3 1 2283.62 2244.24 32.65 o 5 3 1 566.28 571.70 14.08 o 6 3 1 15.37 16.53 4.51 o -6 4 1 141.14 151.57 7.88 o -5 4 1 574.18 582.51 16.12 o -4 4 1 1376.33 1349.97 26.13 o -3 4 1 831.47 810.04 17.83 o -2 4 1 1980.15 1976.08 26.28 o -1 4 1 258.27 284.93 6.12 o 0 4 1 1385.31 1331.26 17.56 o 1 4 1 699.12 671.84 12.98 o 2 4 1 241.16 236.81 5.29 o 3 4 1 167.38 171.19 5.21 o 4 4 1 16.71 20.00 1.20 o 5 4 1 526.33 526.17 13.39 o 6 4 1 157.10 158.47 9.28 o -6 5 1 140.84 145.52 8.90 o -5 5 1 160.63 160.40 8.64 o -4 5 1 142.27 146.91 7.57 o -3 5 1 490.27 482.34 6.18 o -2 5 1 6.39 8.96 1.51 o -1 5 1 3566.13 3588.56 64.13 o 0 5 1 1410.16 1374.32 21.01 o 1 5 1 193.92 190.33 3.97 o 2 5 1 52.77 57.95 3.71 o 3 5 1 227.18 245.19 6.22 o 4 5 1 168.59 166.77 7.50 o 5 5 1 160.87 146.36 11.66 o 6 5 1 29.92 30.73 6.47 o -5 6 1 428.86 413.80 19.63 o -4 6 1 1027.30 1001.54 39.07 o -3 6 1 892.10 891.19 12.05 o -2 6 1 482.04 491.53 8.09 o -1 6 1 458.39 453.46 13.05 o 0 6 1 303.32 299.87 8.40 o 1 6 1 643.78 640.86 11.56 o 2 6 1 10.64 10.38 2.47 o 3 6 1 153.71 146.01 4.93 o 4 6 1 270.70 265.18 6.55 o 5 6 1 485.96 467.45 18.27 o -5 7 1 130.16 188.21 31.16 o -4 7 1 98.85 110.34 8.80 o -3 7 1 172.90 177.80 4.81 o -2 7 1 485.73 491.75 11.48 o -1 7 1 362.92 356.02 8.34 o 0 7 1 315.09 304.45 6.99 o 1 7 1 37.78 43.74 4.72 o 2 7 1 256.37 262.65 8.44 o 3 7 1 70.91 87.50 7.60 o 4 7 1 742.67 759.10 26.83 o 5 7 1 38.08 32.88 6.87 o -5 8 1 4.71 10.20 9.67 o -4 8 1 730.97 790.74 38.71 o -3 8 1 796.49 794.81 13.16 o -2 8 1 232.18 236.98 6.81 o -1 8 1 420.27 418.29 10.75 o 0 8 1 646.44 650.19 17.78 o 1 8 1 15.32 14.79 2.82 o 2 8 1 237.91 246.39 11.11 o 3 8 1 183.38 179.87 7.06 o 4 8 1 152.88 162.06 32.82 o 5 8 1 98.55 93.76 15.94 o -4 9 1 121.42 103.35 11.83 o -3 9 1 111.08 129.46 8.77 o -2 9 1 151.09 160.01 6.42 o -1 9 1 352.43 366.30 8.39 o 0 9 1 240.00 254.29 9.26 o 1 9 1 347.92 354.38 12.27 o 2 9 1 74.14 81.15 6.73 o 3 9 1 373.77 400.56 18.16 o 4 9 1 245.36 211.93 25.20 o -3 10 1 242.92 249.25 7.42 o -2 10 1 144.95 147.45 8.19 o -1 10 1 141.75 146.97 6.08 o 0 10 1 145.01 157.31 11.77 o 1 10 1 303.55 298.89 40.01 o 2 10 1 215.57 212.02 15.55 o 3 10 1 4.08 2.85 2.72 o -3 11 1 53.79 60.24 11.37 o -2 11 1 53.82 52.78 5.07 o -1 11 1 393.74 444.73 20.77 o 0 11 1 112.97 119.36 11.47 o 1 11 1 52.20 42.69 7.40 o 2 11 1 4.86 11.21 4.83 o -1 12 1 98.41 90.58 13.03 o 0 12 1 62.35 68.80 9.78 o 1 12 1 52.94 40.32 8.54 o 1 -8 2 187.90 178.06 8.21 o 2 -8 2 573.70 574.73 29.94 o 4 -8 2 482.03 470.06 27.70 o 1 -7 2 312.76 303.63 10.71 o 2 -7 2 2096.59 1960.03 74.42 o 3 -7 2 193.05 171.73 13.98 o 4 -7 2 86.26 130.78 15.20 o 0 -6 2 586.77 576.53 12.36 o 1 -6 2 93.52 95.01 7.48 o 2 -6 2 1612.27 1589.23 36.64 o 3 -6 2 1144.71 1147.60 32.75 o -5 -5 2 773.10 774.57 25.66 o -4 -5 2 32.32 32.29 4.08 o -3 -5 2 140.65 140.98 4.74 o 0 -5 2 3498.54 3506.93 74.78 o 1 -5 2 2047.88 2010.54 38.66 o 2 -5 2 622.34 618.07 15.10 o 3 -5 2 66.73 66.08 4.17 o 4 -5 2 326.95 339.66 7.53 o 5 -5 2 70.52 81.10 15.66 o -6 -4 2 40.82 47.28 9.23 o -5 -4 2 20.22 17.19 6.17 o -4 -4 2 276.60 279.05 11.12 o -3 -4 2 156.62 167.86 9.44 o -2 -4 2 1280.34 1319.20 28.46 o -1 -4 2 836.19 846.54 25.55 o 0 -4 2 624.14 594.31 9.97 o 1 -4 2 499.27 506.53 11.55 o 2 -4 2 4009.29 4023.86 89.91 o 3 -4 2 3386.66 3382.52 73.29 o 4 -4 2 263.47 258.00 5.83 o -6 -3 2 39.56 43.97 8.93 o -5 -3 2 281.52 290.58 16.37 o -4 -3 2 340.78 341.23 21.01 o -3 -3 2 334.90 332.61 10.76 o -2 -3 2 1927.73 1987.78 46.52 o -1 -3 2 11357.13 11343.32 454.76 o 0 -3 2 895.99 851.18 13.50 o 2 -3 2 3228.89 3243.96 66.27 o 3 -3 2 278.25 279.34 7.09 o 4 -3 2 418.23 437.35 11.02 o 5 -3 2 339.75 304.73 23.44 o 6 -3 2 197.19 246.41 24.02 o -5 -2 2 50.67 60.34 9.13 o -4 -2 2 649.82 649.30 24.33 o -3 -2 2 1464.88 1440.13 38.66 o -2 -2 2 3084.47 3085.21 83.75 o -1 -2 2 2181.60 2245.46 41.39 o 0 -2 2 863.79 866.60 16.03 o 1 -2 2 8752.64 8516.15 175.55 o 2 -2 2 2628.32 2721.43 45.97 o 3 -2 2 4894.00 4713.56 110.30 o 4 -2 2 2347.02 2263.13 49.48 o 5 -2 2 447.27 440.05 12.26 o 6 -2 2 29.89 19.99 14.28 o -6 -1 2 231.72 228.45 19.69 o -5 -1 2 263.20 284.10 17.95 o -4 -1 2 432.99 451.80 18.57 o -3 -1 2 884.09 941.33 14.00 o -2 -1 2 2619.40 2353.22 148.65 o -1 -1 2 2168.89 2123.19 34.97 o 0 -1 2 5209.62 4933.09 107.11 o 1 -1 2 6623.85 6072.73 114.25 o 2 -1 2 957.94 957.63 13.96 o 3 -1 2 338.09 340.51 7.02 o 4 -1 2 647.40 665.17 13.97 o 5 -1 2 312.18 289.91 42.95 o 6 -1 2 15.78 13.62 8.26 o -5 0 2 402.42 406.33 8.03 o -4 0 2 2.36 3.19 1.30 o -3 0 2 299.87 298.83 6.19 o -2 0 2 6.60 5.34 1.81 o -1 0 2 820.23 851.50 12.50 o 0 0 2 11.25 7.86 9.03 o 1 0 2 1056.51 967.39 15.82 o 2 0 2 380.71 343.86 5.26 o 3 0 2 2109.53 2045.26 30.76 o 4 0 2 1058.85 1067.17 22.74 o 5 0 2 1.45 -0.23 2.49 o 6 0 2 65.86 66.82 13.92 o -5 1 2 331.20 337.52 7.73 o -4 1 2 363.38 370.96 8.03 o -3 1 2 913.55 964.89 15.02 o -2 1 2 2465.05 2408.61 44.63 o -1 1 2 2054.58 2011.30 34.10 o 0 1 2 5282.07 5026.25 103.78 o 1 1 2 6804.04 6272.98 144.03 o 2 1 2 862.55 854.32 11.61 o 3 1 2 339.38 340.31 7.02 o 4 1 2 653.68 656.63 12.50 o 5 1 2 262.55 275.89 9.37 o 6 1 2 2.50 1.37 2.71 o -6 2 2 119.54 118.77 6.39 o -5 2 2 41.50 52.34 5.11 o -4 2 2 778.63 770.94 14.80 o -3 2 2 1411.92 1387.29 27.81 o -2 2 2 3289.48 3246.32 65.71 o -1 2 2 2411.53 2454.07 51.80 o 0 2 2 861.53 879.88 16.30 o 1 2 2 8384.26 8084.35 165.20 o 2 2 2 2565.73 2600.46 35.88 o 3 2 2 4937.09 4850.61 78.14 o 4 2 2 2296.05 2275.45 36.87 o 5 2 2 473.65 462.05 27.95 o 6 2 2 40.45 47.40 4.70 o -6 3 2 15.28 11.49 6.87 o -5 3 2 354.06 348.94 9.26 o -4 3 2 280.34 290.71 11.50 o -3 3 2 311.93 301.69 11.34 o -2 3 2 1854.19 1885.66 23.05 o -1 3 2 11697.05 11775.44 266.28 o 0 3 2 744.03 712.69 13.78 o 1 3 2 238.52 232.10 4.86 o 2 3 2 3356.84 3366.75 49.53 o 3 3 2 314.24 311.28 6.53 o 4 3 2 345.14 347.84 15.83 o 5 3 2 293.36 279.90 10.84 o 6 3 2 224.94 201.86 9.58 o -6 4 2 47.56 47.85 14.87 o -5 4 2 23.22 22.28 4.12 o -4 4 2 281.59 271.24 8.95 o -3 4 2 119.18 127.26 7.66 o -2 4 2 1459.45 1470.12 18.54 o -1 4 2 864.60 852.63 12.69 o 0 4 2 637.20 600.54 16.97 o 1 4 2 487.31 491.96 9.32 o 2 4 2 4085.13 4049.61 61.57 o 3 4 2 3502.33 3473.54 56.33 o 4 4 2 242.16 232.48 7.91 o 5 4 2 99.40 102.03 6.05 o 6 4 2 1.43 3.37 3.18 o -6 5 2 7.73 10.33 4.88 o -5 5 2 811.23 780.08 21.85 o -4 5 2 18.93 14.45 6.53 o -3 5 2 131.60 125.52 2.64 o -2 5 2 573.03 573.52 8.69 o -1 5 2 6480.77 6455.31 113.56 o 0 5 2 3459.12 3523.56 59.65 o 1 5 2 2025.20 1996.38 32.34 o 2 5 2 614.18 599.48 8.81 o 3 5 2 76.33 74.11 3.26 o 4 5 2 304.83 299.68 6.56 o 5 5 2 97.35 94.92 7.22 o -5 6 2 6.13 47.45 26.24 o -4 6 2 760.99 805.22 33.41 o -3 6 2 93.79 93.20 4.93 o -2 6 2 1027.97 1045.10 15.76 o -1 6 2 1676.66 1662.49 25.00 o 0 6 2 568.58 564.63 9.33 o 1 6 2 61.52 66.37 4.26 o 2 6 2 1727.40 1695.83 23.13 o 3 6 2 1167.46 1187.28 18.11 o 4 6 2 117.39 117.52 4.36 o 5 6 2 225.07 231.91 11.60 o -5 7 2 209.20 207.47 16.65 o -4 7 2 119.12 123.97 18.28 o -3 7 2 217.34 216.33 5.41 o -2 7 2 97.00 98.07 6.45 o -1 7 2 2769.73 2782.74 45.07 o 0 7 2 737.42 751.56 12.46 o 1 7 2 287.92 298.66 5.84 o 2 7 2 2008.20 1974.23 32.80 o 3 7 2 187.68 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