#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227062.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_2227062_Fobs loop_ _publ_author_name 'Zhang, Chen' 'Wang, Ting-Ting' _publ_section_title ; Poly[aquahemi(\m~4~-oxalato)[\m~3~-5-(pyrazin-2-yl)tetrazolato]cadmium(II)] ; _journal_coeditor_code RZ2474 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m945 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.867 _cell_angle_gamma 90.000 _cell_length_a 5.8801 _cell_length_b 13.1286 _cell_length_c 11.5647 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file rz2474Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 8224.61 8324.28 195.83 o 4 0 0 351.81 349.55 11.96 o 6 0 0 5323.19 5589.71 159.17 o 1 1 0 21178.06 19484.29 474.75 o 2 1 0 931.52 1055.90 17.91 o 3 1 0 29.69 35.37 2.25 o 4 1 0 1208.92 1298.04 20.66 o 5 1 0 1528.22 1636.13 23.32 o 6 1 0 436.05 411.83 15.07 o 7 1 0 2959.92 3137.69 105.52 o 0 2 0 10364.41 10410.47 285.72 o 1 2 0 1444.92 1374.05 37.11 o 2 2 0 7873.59 8194.12 121.10 o 3 2 0 5125.70 5329.58 64.47 o 4 2 0 159.56 200.03 5.33 o 5 2 0 1453.45 1481.96 24.51 o 6 2 0 2596.90 2682.64 54.36 o 1 3 0 3755.84 3630.59 85.35 o 2 3 0 14730.10 14389.66 210.61 o 3 3 0 65.49 80.69 4.12 o 4 3 0 5864.70 5986.69 69.98 o 5 3 0 1376.66 1465.69 24.51 o 6 3 0 501.54 535.16 17.85 o 0 4 0 16161.39 14918.87 319.32 o 1 4 0 7079.74 7123.85 108.50 o 2 4 0 3629.00 3854.64 53.63 o 3 4 0 16366.17 16160.75 190.22 o 4 4 0 140.67 146.02 5.98 o 5 4 0 4777.58 4911.80 72.92 o 6 4 0 661.52 663.58 20.43 o 1 5 0 623.78 755.99 10.95 o 2 5 0 8830.50 8587.64 140.53 o 3 5 0 389.09 432.15 10.90 o 4 5 0 9542.93 9362.43 139.43 o 5 5 0 781.59 800.77 17.69 o 6 5 0 601.07 619.75 25.88 o 0 6 0 556.21 637.32 16.27 o 1 6 0 2259.67 2180.71 33.33 o 2 6 0 68.83 75.43 3.76 o 3 6 0 9767.38 9244.64 136.81 o 4 6 0 151.13 175.65 7.38 o 5 6 0 1220.21 1237.19 26.17 o 6 6 0 2.43 -0.66 4.81 o 1 7 0 2918.17 2863.14 42.93 o 2 7 0 4639.11 4413.54 64.09 o 3 7 0 292.97 317.79 8.95 o 4 7 0 5784.93 5802.42 90.33 o 5 7 0 165.59 155.55 8.05 o 6 7 0 346.76 375.50 23.46 o 0 8 0 5074.35 5119.33 99.01 o 1 8 0 102.93 120.93 4.24 o 2 8 0 1280.38 1263.69 22.33 o 3 8 0 5468.53 5256.10 76.58 o 4 8 0 569.05 563.29 13.79 o 5 8 0 2515.95 2409.87 44.09 o 6 8 0 396.49 381.70 26.01 o 1 9 0 10981.78 11209.18 167.73 o 2 9 0 1470.59 1519.71 26.48 o 3 9 0 73.91 84.16 5.13 o 4 9 0 1760.19 1736.73 33.51 o 5 9 0 1827.47 1731.96 48.69 o 0 10 0 2003.01 2109.99 45.62 o 1 10 0 103.95 130.28 6.51 o 2 10 0 2108.77 2037.39 34.14 o 3 10 0 1317.17 1254.00 31.11 o 4 10 0 154.69 156.66 9.38 o 5 10 0 175.93 168.32 10.13 o 1 11 0 5231.23 5158.16 90.59 o 2 11 0 49.08 57.71 5.14 o 3 11 0 1316.10 1294.12 26.99 o 4 11 0 218.22 192.92 10.59 o 5 11 0 819.03 778.87 22.88 o 0 12 0 11521.61 11555.59 367.09 o 1 12 0 326.91 324.00 12.28 o 2 12 0 1159.30 1169.80 25.55 o 3 12 0 365.52 366.14 13.74 o 4 12 0 36.18 37.04 5.66 o 1 13 0 4523.60 4496.23 90.70 o 2 13 0 1267.28 1165.01 47.57 o 3 13 0 188.94 173.48 9.99 o 0 14 0 568.00 564.27 28.48 o 1 14 0 558.65 488.30 18.53 o 2 14 0 448.98 450.60 18.09 o 3 14 0 1181.97 1098.31 28.49 o 1 15 0 676.62 676.78 23.52 o 2 15 0 1455.02 1446.15 38.98 o -7 0 1 3833.74 4138.45 154.42 o -5 0 1 2600.01 2692.64 89.06 o -3 0 1 12219.27 13142.31 270.44 o -1 0 1 1329.44 1435.60 37.68 o 1 0 1 9863.84 9753.14 337.64 o 3 0 1 13334.28 12191.51 383.26 o 5 0 1 2862.91 2921.11 58.89 o -7 1 1 274.25 331.39 20.61 o -6 1 1 3087.94 3210.97 62.71 o -5 1 1 41.01 44.00 4.21 o -4 1 1 3791.07 3937.85 49.39 o -3 1 1 87.84 80.29 5.69 o -2 1 1 1090.66 1096.38 18.51 o -1 1 1 7238.47 6800.67 168.01 o 0 1 1 15676.14 13450.18 291.16 o 1 1 1 1557.29 1579.88 46.16 o 2 1 1 26239.33 24553.87 508.45 o 3 1 1 4643.63 5227.62 67.45 o 4 1 1 6966.47 7131.40 86.63 o 5 1 1 113.09 122.75 5.12 o 6 1 1 341.65 356.74 18.82 o -6 2 1 150.13 174.20 10.03 o -5 2 1 4866.03 5110.91 91.37 o -4 2 1 545.33 554.61 9.69 o -3 2 1 8141.47 8456.11 107.94 o -2 2 1 3902.87 3842.19 84.08 o -1 2 1 1719.10 1874.12 49.36 o 0 2 1 2937.32 2977.00 46.24 o 1 2 1 10707.51 10504.38 242.07 o 2 2 1 82.21 97.62 4.10 o 3 2 1 9401.22 9339.94 123.03 o 4 2 1 2564.45 2717.38 34.43 o 5 2 1 551.38 558.54 11.01 o 6 2 1 723.31 764.27 28.00 o -6 3 1 3011.28 2981.84 68.61 o -5 3 1 67.89 91.81 9.65 o -4 3 1 2393.34 2429.30 35.15 o -3 3 1 3330.52 3469.72 44.12 o -2 3 1 354.17 358.18 8.03 o -1 3 1 5926.06 5614.28 195.84 o 0 3 1 17813.92 16091.57 223.12 o 1 3 1 8857.93 8334.08 164.24 o 2 3 1 8852.89 8758.37 111.36 o 3 3 1 381.46 405.09 7.91 o 4 3 1 2247.03 2338.70 32.04 o 5 3 1 3357.99 3548.59 50.75 o 6 3 1 179.37 178.64 12.97 o -6 4 1 291.69 296.78 13.03 o -5 4 1 2034.91 2092.49 43.25 o -4 4 1 2326.08 2375.08 37.54 o -3 4 1 2747.74 2834.62 36.44 o -2 4 1 16110.09 15808.53 250.14 o -1 4 1 378.91 403.14 8.90 o 0 4 1 17265.07 15961.83 273.78 o 1 4 1 1683.31 1697.99 22.44 o 2 4 1 2935.06 3190.61 45.84 o 3 4 1 2689.39 2633.05 48.41 o 4 4 1 6435.34 6322.54 83.41 o 5 4 1 958.83 967.75 18.40 o 6 4 1 2822.73 2918.08 75.63 o -6 5 1 0.77 4.66 3.65 o -5 5 1 7.18 10.86 3.81 o -4 5 1 20.85 30.57 3.29 o -3 5 1 7047.24 6919.33 103.30 o -2 5 1 1389.09 1516.95 26.05 o -1 5 1 13816.91 12960.63 253.31 o 0 5 1 4973.20 5388.80 91.49 o 1 5 1 13569.07 13340.20 152.10 o 2 5 1 302.36 309.21 6.35 o 3 5 1 2490.68 2509.17 50.60 o 4 5 1 1211.12 1292.51 25.38 o 5 5 1 5898.29 5855.48 92.21 o 6 5 1 18.48 19.36 6.05 o -6 6 1 873.76 891.11 28.57 o -5 6 1 149.17 171.84 17.56 o -4 6 1 1342.86 1336.96 25.98 o -3 6 1 122.74 144.12 8.14 o -2 6 1 6614.44 6120.15 81.02 o -1 6 1 138.22 164.77 4.80 o 0 6 1 26449.48 24477.95 304.55 o 1 6 1 1003.90 1107.94 15.52 o 2 6 1 1.18 20.84 3.04 o 3 6 1 697.62 773.27 15.32 o 4 6 1 1697.36 1700.49 38.52 o 5 6 1 91.17 109.74 7.64 o 6 6 1 5032.42 4849.72 116.65 o -6 7 1 188.14 235.07 13.72 o -5 7 1 0.03 58.40 9.94 o -4 7 1 911.44 859.22 20.79 o -3 7 1 4356.42 4173.61 61.62 o -2 7 1 2642.67 2779.34 51.42 o -1 7 1 10266.21 10033.45 129.44 o 0 7 1 448.23 481.42 8.79 o 1 7 1 4880.57 5147.36 91.16 o 2 7 1 2408.80 2384.48 42.12 o 3 7 1 1981.99 1936.74 31.80 o 4 7 1 950.99 962.07 19.30 o 5 7 1 3129.38 3034.95 57.92 o 6 7 1 107.08 105.84 12.06 o -6 8 1 765.04 757.37 26.50 o -5 8 1 2158.64 2000.26 48.60 o -4 8 1 1712.62 1698.90 29.89 o -3 8 1 761.23 756.67 15.90 o -2 8 1 10256.43 10121.98 151.91 o -1 8 1 220.23 237.93 7.11 o 0 8 1 7728.95 7888.58 103.29 o 1 8 1 5226.17 5435.88 82.87 o 2 8 1 221.86 251.22 7.63 o 3 8 1 4516.70 4578.23 67.74 o 4 8 1 3160.83 3113.53 49.31 o 5 8 1 405.03 388.63 14.45 o -5 9 1 48.60 51.21 7.41 o -4 9 1 2712.44 2591.88 45.79 o -3 9 1 1830.41 1796.22 30.89 o -2 9 1 1229.68 1219.62 24.28 o -1 9 1 1441.18 1437.59 26.90 o 0 9 1 344.32 354.18 9.81 o 1 9 1 832.82 852.36 23.14 o 2 9 1 6244.87 6173.20 88.53 o 3 9 1 140.79 160.40 6.71 o 4 9 1 3024.29 2886.02 50.32 o 5 9 1 1051.96 1066.00 27.32 o -5 10 1 2805.17 2756.97 75.40 o -4 10 1 170.44 191.90 8.90 o -3 10 1 1292.94 1270.71 29.64 o -2 10 1 237.56 244.96 8.94 o -1 10 1 27.75 44.75 6.13 o 0 10 1 22.90 33.86 3.07 o 1 10 1 7119.76 7147.00 101.17 o 2 10 1 490.81 459.60 11.85 o 3 10 1 6469.90 6087.39 116.83 o 4 10 1 316.47 323.68 12.76 o 5 10 1 378.72 353.22 15.65 o -5 11 1 0.11 8.22 5.79 o -4 11 1 3716.05 3601.64 67.74 o -3 11 1 60.82 54.56 5.79 o -2 11 1 269.76 290.54 10.22 o -1 11 1 123.71 127.64 6.66 o 0 11 1 1501.03 1456.45 38.31 o 1 11 1 118.55 120.42 6.49 o 2 11 1 6196.07 6029.35 88.19 o 3 11 1 455.72 409.56 13.98 o 4 11 1 1483.80 1414.67 32.80 o -4 12 1 7.69 19.17 4.44 o -3 12 1 1924.16 1848.93 39.37 o -2 12 1 28.66 35.07 5.06 o -1 12 1 1742.38 1786.80 34.34 o 0 12 1 77.97 116.84 12.88 o 1 12 1 4872.54 4815.69 86.80 o 2 12 1 308.80 284.48 12.99 o 3 12 1 2691.94 2640.77 47.59 o 4 12 1 77.12 70.40 7.48 o -3 13 1 83.76 79.22 7.30 o -2 13 1 383.96 389.88 14.19 o -1 13 1 2363.99 2407.56 61.46 o 0 13 1 912.10 920.95 26.68 o 1 13 1 291.84 302.61 13.71 o 2 13 1 2250.47 2199.41 54.43 o 3 13 1 147.23 132.41 9.06 o -3 14 1 436.24 470.66 16.78 o -2 14 1 1162.68 1174.69 29.13 o -1 14 1 55.25 69.36 7.85 o 0 14 1 1027.22 1046.18 29.91 o 1 14 1 862.77 838.48 30.53 o 2 14 1 0.10 6.73 4.16 o 3 14 1 1364.48 1329.93 36.33 o -2 15 1 35.85 42.86 6.95 o -1 15 1 2376.10 2312.95 60.78 o 0 15 1 280.85 295.18 14.58 o 1 15 1 498.69 492.06 19.33 o 2 15 1 186.04 206.71 12.65 o -6 0 2 564.40 635.30 47.77 o -4 0 2 9470.46 9012.39 620.32 o -2 0 2 18827.44 17111.33 592.03 o 0 0 2 4998.71 4832.42 169.98 o 2 0 2 428.24 421.78 38.01 o 4 0 2 6585.83 6743.05 110.74 o 6 0 2 3590.33 3592.20 73.23 o -7 1 2 50.96 66.07 11.46 o -6 1 2 78.35 96.31 7.87 o -5 1 2 2395.98 2443.75 43.52 o -4 1 2 1812.61 1918.25 36.49 o -3 1 2 16098.80 16001.23 311.23 o -2 1 2 1880.69 1907.43 41.89 o -1 1 2 9288.95 9019.11 312.67 o 1 1 2 836.30 871.36 27.80 o 2 1 2 440.31 374.69 8.93 o 3 1 2 7709.89 7905.21 114.30 o 4 1 2 682.01 730.22 13.75 o 5 1 2 8191.96 8203.95 100.77 o 6 1 2 696.37 723.73 18.40 o -6 2 2 42.78 47.34 6.73 o -5 2 2 1567.88 1537.36 33.89 o -4 2 2 3621.72 3684.99 54.75 o -3 2 2 25.22 35.61 3.97 o -2 2 2 11063.26 11036.09 179.29 o -1 2 2 159.97 215.70 7.71 o 0 2 2 608.26 603.19 17.58 o 1 2 2 7541.08 7513.77 137.83 o 2 2 2 424.41 394.54 13.74 o 3 2 2 2292.51 2355.97 32.91 o 4 2 2 10432.10 10240.30 153.01 o 5 2 2 1.30 12.65 2.66 o 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220.49 o 1 5 2 1275.69 1452.41 20.17 o 2 5 2 15665.86 15254.69 182.56 o 3 5 2 230.17 202.87 5.66 o 4 5 2 66.16 64.20 4.85 o 5 5 2 21.69 30.37 5.78 o 6 5 2 1399.66 1501.78 34.85 o -6 6 2 5.30 15.96 5.36 o -5 6 2 1362.09 1366.34 35.93 o -4 6 2 221.51 236.30 10.31 o -3 6 2 395.09 440.29 12.33 o -2 6 2 7.30 14.46 2.56 o -1 6 2 8460.65 8185.69 103.92 o 0 6 2 957.38 1067.26 15.74 o 1 6 2 5877.78 5456.76 64.52 o 2 6 2 41.80 43.66 3.48 o 3 6 2 2531.75 2605.57 40.45 o 4 6 2 267.88 262.47 8.91 o 5 6 2 100.43 119.06 8.18 o 6 6 2 249.63 233.20 11.82 o -6 7 2 2348.09 2313.92 92.12 o -5 7 2 528.57 546.93 20.09 o -4 7 2 581.68 578.60 16.99 o -3 7 2 912.64 913.67 20.81 o -2 7 2 1539.19 1557.01 28.10 o -1 7 2 1949.38 2059.45 31.66 o 0 7 2 12795.48 12612.63 151.47 o 1 7 2 163.82 192.99 5.45 o 2 7 2 8060.41 7876.58 130.80 o 3 7 2 518.96 501.84 11.89 o 4 7 2 160.37 176.09 7.66 o 5 7 2 329.78 360.89 14.06 o 6 7 2 1261.54 1316.94 33.72 o -6 8 2 380.72 402.29 22.36 o -5 8 2 2561.20 2576.23 98.70 o -4 8 2 2267.02 2183.77 42.88 o -3 8 2 32.79 35.04 3.67 o -2 8 2 1805.58 1807.83 35.16 o -1 8 2 1352.01 1398.66 27.51 o 0 8 2 1214.17 1302.58 19.45 o 1 8 2 12916.95 12808.99 162.69 o 2 8 2 908.76 882.99 17.24 o 3 8 2 1560.90 1530.18 27.04 o 4 8 2 2967.69 3001.75 51.97 o 5 8 2 169.10 181.09 10.16 o -5 9 2 1866.51 1833.31 54.67 o -4 9 2 5.34 14.96 3.85 o -3 9 2 4164.77 4086.83 66.89 o -2 9 2 378.87 351.82 10.50 o -1 9 2 1020.75 1027.86 21.01 o 0 9 2 4177.97 4203.19 58.01 o 1 9 2 150.78 156.32 9.02 o 2 9 2 2573.19 2456.50 39.36 o 3 9 2 2621.76 2522.05 41.01 o 4 9 2 15.29 27.57 5.18 o 5 9 2 2352.33 2353.79 55.11 o -5 10 2 656.00 668.86 28.57 o -4 10 2 3027.10 2989.69 57.07 o -3 10 2 18.25 21.27 3.50 o -2 10 2 4862.86 4615.90 74.48 o -1 10 2 95.77 100.10 5.72 o 0 10 2 180.98 201.03 7.99 o 1 10 2 529.54 522.25 12.45 o 2 10 2 968.93 911.17 18.68 o 3 10 2 6.58 63.28 8.83 o 4 10 2 4060.50 3981.53 87.66 o 5 10 2 70.10 83.29 8.02 o -5 11 2 858.06 822.90 33.17 o -4 11 2 126.51 131.55 8.59 o -3 11 2 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