#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219432.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_2219432_Fobs loop_ _publ_author_name 'Liu, Hongling' 'Wang, Daqi' _publ_section_title ; catena-Poly[[[\m-cyanido-1:2\k^2^C:N-tricyanido-1\k^3^C-bis(ethylenediamine)-2\k^4^N,N'-copper(II)iron(II)]-\m-cyanido-\k^2^C:N-[bis(ethylenediamine-\k^2^N,N')copper(II)]-\m-cyanido-\k^2^N:C] 4.5-hydrate] ; _journal_coeditor_code SJ2512 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1148 _journal_page_last m1149 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.547 _cell_angle_gamma 90.000 _cell_length_a 13.4808 _cell_length_b 13.4965 _cell_length_c 31.0687 _exptl_crystal_F_000 2744.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file sj2512Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020910c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 852.85 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6035.65 5143.98 300.84 o 4 0 0 285220.50 286141.81 3621.62 o 6 0 0 31911.60 31655.38 1153.81 o 8 0 0 55454.41 53947.15 1019.48 o 10 0 0 8031.23 9043.87 937.45 o 12 0 0 341.55 -130.24 590.68 o 14 0 0 92.00 -50.90 748.07 o 16 0 0 360.73 140.96 841.99 o 1 1 0 12564.49 15698.85 334.54 o 3 1 0 465.65 663.58 284.38 o 5 1 0 436.76 203.37 234.74 o 7 1 0 1321.96 1654.38 331.04 o 9 1 0 14450.55 14058.98 737.31 o 11 1 0 97.54 225.80 409.56 o 13 1 0 4096.07 4002.21 623.00 o 15 1 0 37.93 862.35 578.11 o 0 2 0 2371.51 3264.29 363.77 o 2 2 0 18901.75 18328.87 540.46 o 4 2 0 31775.63 31805.34 859.30 o 6 2 0 11228.70 12239.48 572.68 o 8 2 0 2133.10 1542.14 351.76 o 10 2 0 4446.86 4466.01 532.67 o 12 2 0 82.08 -107.34 427.14 o 14 2 0 858.61 1454.84 566.65 o 1 3 0 43851.53 40106.98 1046.25 o 3 3 0 11571.29 10784.67 520.77 o 5 3 0 35144.45 33770.63 567.28 o 7 3 0 1.84 -191.18 276.82 o 9 3 0 46359.58 47333.52 1538.47 o 11 3 0 9.36 11.52 414.62 o 13 3 0 9107.57 8353.06 777.72 o 15 3 0 7.60 -293.37 649.64 o 0 4 0 351461.03 343082.16 4577.73 o 2 4 0 3095.50 3718.51 366.02 o 4 4 0 63638.78 59968.77 1616.46 o 6 4 0 6939.73 6548.12 321.07 o 8 4 0 19810.83 19759.00 995.70 o 10 4 0 2309.60 1904.82 456.04 o 12 4 0 2824.95 2689.41 519.78 o 14 4 0 6.62 149.85 605.54 o 1 5 0 7002.93 6004.41 561.03 o 3 5 0 13422.38 14490.57 651.73 o 5 5 0 1919.28 2140.80 412.25 o 7 5 0 15.20 -346.04 346.04 o 9 5 0 2848.98 3930.99 600.41 o 11 5 0 481.19 296.88 422.20 o 13 5 0 3622.96 4022.12 644.35 o 15 5 0 350.44 548.88 792.82 o 0 6 0 883.53 894.94 556.93 o 2 6 0 7513.24 7058.40 650.92 o 4 6 0 148.56 352.38 308.54 o 6 6 0 504.63 170.50 361.54 o 8 6 0 5.69 -21.03 412.10 o 10 6 0 4501.39 3978.12 643.81 o 12 6 0 586.72 862.58 471.47 o 14 6 0 1768.31 1382.26 646.46 o 1 7 0 11130.17 9736.18 770.11 o 3 7 0 8048.71 7333.50 783.88 o 5 7 0 3067.85 3123.62 462.62 o 7 7 0 140.01 215.18 468.18 o 9 7 0 2268.13 2860.68 584.19 o 11 7 0 749.30 944.74 434.87 o 13 7 0 735.72 941.42 582.73 o 0 8 0 18048.54 17348.39 1484.06 o 2 8 0 1382.45 1672.25 523.87 o 4 8 0 55574.75 56070.84 1861.54 o 6 8 0 10198.62 10755.03 771.65 o 8 8 0 6806.07 5564.78 652.79 o 10 8 0 1151.31 1445.66 613.03 o 12 8 0 2817.36 2959.73 633.56 o 1 9 0 5624.20 4872.66 704.49 o 3 9 0 3588.81 2989.82 657.44 o 5 9 0 7.69 124.23 493.99 o 7 9 0 59.71 -47.19 396.18 o 9 9 0 896.76 784.68 456.46 o 11 9 0 721.73 804.31 440.61 o 13 9 0 448.95 1030.15 985.08 o 0 10 0 2375.35 2758.87 930.36 o 2 10 0 2119.08 2294.69 639.86 o 4 10 0 1403.85 2115.82 641.72 o 6 10 0 13941.71 13329.96 1145.29 o 8 10 0 1376.01 834.44 444.92 o 10 10 0 6820.44 7374.28 776.96 o 12 10 0 24.53 -814.46 859.53 o 1 11 0 184.72 -407.89 538.18 o 3 11 0 2044.43 1658.50 658.92 o 5 11 0 1521.58 1136.41 601.90 o 7 11 0 104.09 -93.41 507.18 o 9 11 0 1006.04 1322.12 637.91 o 11 11 0 353.64 730.76 901.38 o 0 12 0 1116.89 1854.27 1007.62 o 2 12 0 762.38 863.60 618.58 o 4 12 0 2740.49 2205.23 1393.92 o 6 12 0 1245.14 351.80 582.90 o 8 12 0 32.51 -293.85 546.01 o 10 12 0 87.72 682.48 981.86 o 1 13 0 2478.25 2821.29 765.78 o 3 13 0 2949.24 2985.93 744.12 o 5 13 0 208.66 202.23 603.57 o 7 13 0 714.05 748.59 662.89 o 9 13 0 10.29 10.24 599.49 o 0 14 0 54.73 -77.26 859.53 o 2 14 0 22.17 175.86 612.76 o 4 14 0 33.72 770.53 656.36 o 6 14 0 2459.33 3481.11 863.70 o 1 15 0 23.18 243.42 804.81 o 3 15 0 1304.89 790.75 723.19 o 5 15 0 360.64 953.13 685.88 o 0 16 0 4.01 1165.36 1091.32 o -15 1 1 167.51 -0.46 532.31 o -13 1 1 566.42 431.46 476.31 o -11 1 1 7421.00 7300.95 659.56 o -9 1 1 1495.27 1559.26 390.68 o -7 1 1 5389.23 5589.91 460.85 o -5 1 1 41400.80 43457.68 882.10 o -3 1 1 79346.11 86733.33 1157.56 o -1 1 1 1616.28 1638.19 103.85 o 1 1 1 46328.50 50450.66 1576.57 o 3 1 1 775.67 -93.22 426.09 o 5 1 1 17288.10 19763.84 616.75 o 7 1 1 14441.48 13612.21 626.15 o 9 1 1 2.84 -65.75 318.30 o 11 1 1 9377.46 9630.95 721.28 o 13 1 1 6.95 162.23 453.01 o 15 1 1 6809.25 6894.09 827.55 o -14 2 1 3248.42 3274.20 643.15 o -12 2 1 4292.09 4128.52 587.92 o -10 2 1 862.69 780.96 405.36 o -8 2 1 10903.61 9904.92 605.75 o -6 2 1 8353.18 8429.68 489.95 o -4 2 1 34710.29 33612.91 868.31 o -2 2 1 308586.91 313452.78 2215.25 o 0 2 1 52190.56 47618.82 1789.89 o 2 2 1 432381.31 431058.09 4616.64 o 4 2 1 3048.60 3438.90 395.90 o 6 2 1 204514.78 202653.58 2726.03 o 8 2 1 1424.11 1362.90 352.75 o 10 2 1 35930.11 35795.45 1180.47 o 12 2 1 581.71 718.65 444.83 o 14 2 1 8545.42 9967.10 1014.17 o -15 3 1 0.31 -227.00 544.26 o -13 3 1 1622.81 1915.95 550.25 o -11 3 1 692.49 728.51 447.66 o -9 3 1 1233.05 1439.86 418.20 o -7 3 1 14860.77 13573.70 768.00 o -5 3 1 187.66 236.53 293.96 o -3 3 1 263.14 190.85 283.40 o -1 3 1 447.40 1300.20 356.56 o 1 3 1 11785.36 12790.06 487.84 o 3 3 1 9607.12 10005.68 530.95 o 5 3 1 2.72 -51.43 162.89 o 7 3 1 3635.82 3422.89 406.36 o 9 3 1 3153.48 2329.61 453.92 o 11 3 1 1812.36 1612.79 477.68 o 13 3 1 627.17 529.97 500.22 o 15 3 1 4778.76 3626.18 829.42 o -14 4 1 660.39 646.31 520.17 o -12 4 1 5901.43 6156.14 663.03 o -10 4 1 1220.12 844.32 414.44 o -8 4 1 6045.04 6634.28 632.96 o -6 4 1 113.40 49.96 330.67 o -4 4 1 2616.64 1712.92 342.72 o -2 4 1 2919.37 2659.30 316.01 o 0 4 1 2399.42 2404.71 417.70 o 2 4 1 4517.36 4509.72 395.12 o 4 4 1 35036.21 36811.69 1003.53 o 6 4 1 3543.42 3139.33 270.01 o 8 4 1 2269.26 1761.18 405.52 o 10 4 1 126.44 -66.45 384.59 o 12 4 1 28.58 178.08 434.48 o 14 4 1 77.78 490.29 611.56 o -15 5 1 574.24 -97.80 770.00 o -13 5 1 1639.19 2036.69 550.23 o -11 5 1 5598.63 5180.08 605.82 o -9 5 1 9.46 -69.19 424.58 o -7 5 1 581.76 459.24 388.24 o -5 5 1 5683.08 6046.85 533.65 o -3 5 1 57707.50 59775.22 1316.31 o -1 5 1 905.15 767.96 360.56 o 1 5 1 19803.02 20968.36 892.29 o 3 5 1 12357.55 12646.16 643.04 o 5 5 1 2049.58 2190.81 407.72 o 7 5 1 8064.70 7508.11 641.49 o 9 5 1 721.96 630.93 391.39 o 11 5 1 7958.01 7870.26 693.05 o 13 5 1 68.12 93.91 551.22 o 15 5 1 3009.59 2752.21 794.84 o -14 6 1 949.69 695.31 754.09 o -12 6 1 525.79 394.46 453.15 o -10 6 1 476.27 627.75 499.98 o -8 6 1 2115.49 1835.08 491.91 o -6 6 1 4787.47 4197.18 505.87 o -4 6 1 13897.71 12966.05 680.97 o -2 6 1 38202.80 34447.85 1224.08 o 0 6 1 4499.68 2990.85 488.81 o 2 6 1 56481.90 59082.89 1801.16 o 4 6 1 4459.20 4031.72 466.89 o 6 6 1 34682.12 33563.64 856.17 o 8 6 1 111.20 185.31 415.35 o 10 6 1 15749.68 15707.10 891.05 o 12 6 1 321.12 395.72 525.78 o 14 6 1 3993.49 4746.36 835.15 o -13 7 1 3535.23 4730.68 1495.33 o -11 7 1 61.61 250.37 471.34 o -9 7 1 734.40 918.76 458.98 o -7 7 1 7122.34 6119.80 533.65 o -5 7 1 11870.83 11171.27 1188.38 o -3 7 1 110.65 45.19 398.68 o -1 7 1 9562.76 8379.65 735.44 o 1 7 1 1.51 246.76 390.15 o 3 7 1 209.87 569.89 473.23 o 5 7 1 810.63 978.20 407.95 o 7 7 1 1115.78 1248.53 519.09 o 9 7 1 4626.88 3798.42 627.09 o 11 7 1 3920.92 3276.63 646.43 o 13 7 1 54.72 141.00 516.71 o -12 8 1 5619.65 5753.58 785.91 o -10 8 1 944.96 648.52 441.00 o -8 8 1 13289.38 13411.63 1064.65 o -6 8 1 234.79 -64.53 327.63 o -4 8 1 47795.84 46864.24 1715.71 o -2 8 1 2936.41 2351.15 562.40 o 0 8 1 21495.60 25198.75 1251.88 o 2 8 1 256.15 18.78 426.70 o 4 8 1 12064.51 12134.32 960.56 o 6 8 1 1049.21 908.29 423.41 o 8 8 1 254.34 55.31 407.22 o 10 8 1 832.54 758.28 584.37 o 12 8 1 1517.42 1989.59 719.31 o -13 9 1 743.10 911.04 933.57 o -11 9 1 272.75 366.58 419.13 o -9 9 1 2232.95 2320.04 539.20 o -7 9 1 916.30 1055.71 458.24 o -5 9 1 195.62 166.13 473.41 o -3 9 1 13863.30 12064.21 1019.79 o -1 9 1 1152.40 1894.02 585.20 o 1 9 1 11414.52 10940.53 946.43 o 3 9 1 1386.45 1470.34 553.57 o 5 9 1 8112.65 7453.35 877.73 o 7 9 1 71.63 -183.81 362.09 o 9 9 1 144.97 153.07 415.01 o 11 9 1 661.60 -98.36 423.57 o 13 9 1 135.69 785.49 981.86 o -12 10 1 62.12 627.75 981.86 o -10 10 1 43.02 301.26 427.14 o -8 10 1 1635.26 1411.61 471.83 o -6 10 1 7175.05 8513.50 970.21 o -4 10 1 13791.11 13255.48 1129.03 o -2 10 1 8381.11 9186.03 960.68 o 0 10 1 4693.80 5376.54 797.79 o 2 10 1 11044.46 11242.02 1032.32 o 4 10 1 294.68 -232.89 505.66 o 6 10 1 5436.38 6355.50 877.09 o 8 10 1 893.56 619.19 433.99 o 10 10 1 3087.97 2851.16 853.37 o 12 10 1 44.70 248.04 638.59 o -11 11 1 6.66 180.28 911.04 o -9 11 1 1834.80 1678.41 666.61 o -7 11 1 255.76 149.70 523.57 o -5 11 1 2712.35 2608.88 727.26 o -3 11 1 0.01 -13.47 552.16 o -1 11 1 2045.01 2141.50 688.45 o 1 11 1 270.93 448.56 706.62 o 3 11 1 2436.76 2100.31 663.28 o 5 11 1 1759.89 1480.54 608.26 o 7 11 1 1685.80 1063.06 592.61 o 9 11 1 4231.56 4811.82 673.29 o 11 11 1 103.58 121.61 455.27 o -10 12 1 23.37 399.18 1004.40 o -8 12 1 9355.37 10943.17 1315.05 o -6 12 1 93.28 -34.63 543.92 o -4 12 1 21852.81 23282.61 1543.71 o -2 12 1 1452.02 1388.13 667.95 o 0 12 1 8233.85 11324.84 1136.41 o 2 12 1 1372.87 1667.43 690.64 o 4 12 1 3994.24 3442.75 790.83 o 6 12 1 858.30 1000.90 621.92 o 8 12 1 73.72 232.72 551.45 o 10 12 1 18.14 397.17 585.52 o -9 13 1 853.79 1059.12 1062.34 o -7 13 1 507.75 883.22 662.74 o -5 13 1 385.09 553.63 614.50 o -3 13 1 719.74 486.02 607.64 o -1 13 1 3.55 -430.89 526.64 o 1 13 1 692.59 674.37 597.09 o 3 13 1 341.90 942.27 622.55 o 5 13 1 278.84 270.89 571.97 o 7 13 1 366.12 -124.58 592.52 o 9 13 1 4.01 -91.13 631.59 o -6 14 1 37.92 141.13 631.31 o -4 14 1 329.76 267.83 648.71 o -2 14 1 36.47 364.79 650.51 o 0 14 1 379.19 76.97 572.02 o 2 14 1 35.85 485.30 630.53 o 4 14 1 151.98 -168.37 600.96 o 6 14 1 41.68 -242.04 616.87 o -5 15 1 105.96 523.39 702.85 o -3 15 1 330.73 692.76 665.80 o -1 15 1 13.45 44.60 619.77 o 1 15 1 2070.75 1901.58 793.18 o 3 15 1 849.15 800.48 762.96 o 5 15 1 3083.90 2411.32 803.01 o 0 16 1 1924.59 1600.11 793.23 o -16 0 2 7774.01 8286.87 1274.59 o -14 0 2 1.59 173.36 743.90 o -12 0 2 6502.31 8033.57 1599.95 o -10 0 2 14443.83 15466.14 1158.11 o -8 0 2 41381.35 42445.73 1311.24 o -6 0 2 23087.96 23326.34 648.31 o -4 0 2 51908.09 52529.14 1249.96 o -2 0 2 83775.35 86434.80 1060.32 o 0 0 2 8321.40 7822.71 389.53 o 2 0 2 195272.73 196233.23 1436.15 o 4 0 2 70859.43 69237.73 1370.50 o 6 0 2 34556.37 37345.68 1936.36 o 8 0 2 51605.56 52797.06 1744.64 o 10 0 2 636.17 713.43 819.29 o 12 0 2 4056.53 3860.45 837.60 o 14 0 2 8.71 129.93 717.19 o -15 1 2 621.59 713.35 583.14 o -13 1 2 900.65 1216.73 498.63 o -11 1 2 1712.62 1637.64 466.70 o -9 1 2 666.45 485.01 341.87 o -7 1 2 5173.83 5025.60 275.27 o -5 1 2 94691.90 100498.05 2300.37 o -3 1 2 701.55 564.75 230.00 o -1 1 2 19584.21 18950.03 327.89 o 1 1 2 3070.71 4335.32 174.70 o 3 1 2 7282.63 7238.01 277.67 o 5 1 2 22382.75 24266.46 671.32 o 7 1 2 479.70 223.06 266.41 o 9 1 2 301.74 319.81 336.78 o 11 1 2 963.11 1121.28 456.30 o 13 1 2 972.10 984.14 511.05 o 15 1 2 366.24 301.07 657.17 o -14 2 2 312.05 912.83 540.96 o -12 2 2 627.62 564.25 461.82 o -10 2 2 1168.44 1235.50 424.01 o -8 2 2 2451.21 2075.84 305.70 o -6 2 2 9115.98 8965.07 504.73 o -4 2 2 27129.66 29501.45 519.53 o -2 2 2 17570.57 20040.06 416.48 o 0 2 2 1181.01 752.66 163.12 o 2 2 2 12387.49 10652.07 654.75 o 4 2 2 21193.61 21730.08 506.83 o 6 2 2 16411.43 17434.89 656.14 o 8 2 2 2157.22 1988.31 385.68 o 10 2 2 4011.97 3922.18 524.95 o 12 2 2 13.11 385.39 436.83 o 14 2 2 196.67 157.66 526.71 o -15 3 2 369.94 427.79 645.12 o -13 3 2 1291.67 848.22 498.38 o -11 3 2 309.57 349.08 422.56 o -9 3 2 37.04 102.79 354.59 o -7 3 2 14649.01 15442.95 791.00 o -5 3 2 2194.50 1819.50 346.17 o -3 3 2 8706.59 10062.24 499.57 o -1 3 2 35.90 497.36 319.45 o 1 3 2 79885.85 78028.32 1172.88 o 3 3 2 9481.96 9883.77 378.00 o 5 3 2 2179.45 2282.21 253.77 o 7 3 2 1351.82 1676.54 351.57 o 9 3 2 2058.11 1798.89 426.99 o 11 3 2 874.99 294.43 427.95 o 13 3 2 4180.39 3896.91 621.95 o 15 3 2 514.16 1465.50 726.96 o -14 4 2 11.39 -77.61 454.19 o -12 4 2 7928.76 8805.07 733.39 o -10 4 2 2091.99 1599.17 445.56 o -8 4 2 12362.94 12153.41 802.06 o -6 4 2 1735.61 1625.50 366.07 o -4 4 2 10602.54 9883.77 552.09 o -2 4 2 883.96 1786.03 359.60 o 0 4 2 1097.19 749.44 359.12 o 2 4 2 25221.45 25812.21 874.98 o 4 4 2 17677.70 18339.68 549.99 o 6 4 2 15008.16 14393.89 642.15 o 8 4 2 39298.82 40458.25 1156.00 o 10 4 2 833.81 881.45 419.94 o 12 4 2 14526.10 15126.42 915.04 o 14 4 2 132.47 188.69 609.00 o -15 5 2 1029.48 448.83 822.55 o -13 5 2 218.15 460.54 480.58 o -11 5 2 1355.71 1088.56 440.73 o -9 5 2 675.01 960.15 624.16 o -7 5 2 6314.35 6656.55 614.69 o -5 5 2 1093.32 1326.93 370.84 o -3 5 2 43.63 33.81 243.90 o -1 5 2 10458.77 10978.37 679.89 o 1 5 2 25325.88 29093.62 1053.05 o 3 5 2 3143.05 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