#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222953.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_2222953_Fobs loop_ _publ_author_name 'Zhang, Ying' 'Yuan, Ai-Hua' 'Zhou, Hu' 'Guo, Ji-Xi' 'Liu, Lang' _publ_section_title ; Di-\m-cyanido-1:2\k^2^C:N,2:3\k^2^N:C-hexacyanido-1\k^3^C,3\k^3^C-tetrakis(1,10-phenanthroline)-1\k^2^N,N';2\k^4^N,N';3\k^2^N,N'-1,3-dicobalt(III)-2-iron(II) tetrahydrate ; _journal_coeditor_code AT2833 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1033 _journal_page_last m1034 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.679 _cell_angle_beta 82.539 _cell_angle_gamma 65.989 _cell_length_a 12.8552 _cell_length_b 14.0058 _cell_length_c 16.3342 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file at2833Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g0261 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.07 _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 2 0 0 5584.61 6053.22 123.68 o 3 0 0 7981.27 8179.32 202.56 o 4 0 0 51.10 39.45 2.19 o 5 0 0 51.68 51.72 4.06 o 6 0 0 2040.98 2044.07 37.96 o 7 0 0 306.50 342.38 8.52 o 8 0 0 2557.71 2606.80 58.79 o 9 0 0 4.19 6.05 2.79 o 10 0 0 52.44 44.76 4.87 o 11 0 0 0.12 4.24 2.87 o 12 0 0 1609.64 1652.08 44.06 o 13 0 0 436.44 464.56 17.52 o 14 0 0 647.67 652.48 23.77 o 15 0 0 548.87 522.64 28.48 o -14 1 0 347.30 311.52 17.29 o -13 1 0 900.68 896.71 35.35 o -12 1 0 1467.43 1543.73 46.42 o -11 1 0 592.00 593.10 18.58 o -10 1 0 1036.54 1154.42 30.16 o -9 1 0 406.25 434.11 12.68 o -8 1 0 322.82 328.13 10.03 o -7 1 0 165.82 142.34 5.81 o -6 1 0 183.24 212.74 5.61 o -5 1 0 1154.22 1285.03 36.94 o -4 1 0 921.93 1042.12 35.09 o -3 1 0 8303.78 8818.46 237.76 o -2 1 0 7849.82 7882.83 189.88 o 2 1 0 51448.30 42329.37 2251.57 o 3 1 0 19300.99 17517.38 603.37 o 4 1 0 1110.82 1188.43 16.99 o 5 1 0 5017.87 5265.06 113.95 o 6 1 0 1770.03 1992.38 33.36 o 7 1 0 1586.06 1675.47 32.22 o 8 1 0 2690.55 2637.44 54.99 o 9 1 0 254.93 259.05 7.58 o 10 1 0 471.21 466.59 14.69 o 11 1 0 23.41 35.44 4.35 o 12 1 0 45.65 43.45 6.90 o 13 1 0 328.17 351.55 13.05 o 14 1 0 104.40 122.31 9.13 o 15 1 0 310.32 315.92 14.21 o -14 2 0 181.37 196.84 14.24 o -13 2 0 4.46 0.53 4.37 o -12 2 0 68.74 83.02 8.20 o -11 2 0 10.29 16.90 4.69 o -10 2 0 2970.94 3046.97 125.98 o -9 2 0 991.30 1020.02 28.16 o -8 2 0 3889.17 4095.43 111.40 o -7 2 0 6772.46 7198.73 201.06 o -6 2 0 180.18 152.81 5.17 o -5 2 0 682.67 699.64 12.42 o -4 2 0 3874.73 3933.19 98.62 o -3 2 0 49.01 37.94 2.16 o -2 2 0 15186.29 14524.94 466.26 o -1 2 0 11389.94 10460.95 279.02 o 0 2 0 4900.41 4815.87 256.88 o 1 2 0 23792.73 19901.80 816.04 o 2 2 0 3599.21 3129.96 139.77 o 3 2 0 979.58 1090.90 15.55 o 4 2 0 1979.46 2042.33 30.17 o 5 2 0 2469.84 2415.88 38.82 o 6 2 0 2142.77 2114.90 35.65 o 7 2 0 3223.66 3432.12 68.63 o 8 2 0 1063.18 1094.88 19.45 o 9 2 0 1906.61 1995.37 45.66 o 10 2 0 625.00 633.01 14.36 o 11 2 0 11.41 13.85 3.24 o 12 2 0 7.41 15.87 4.72 o 13 2 0 3128.41 3235.53 129.32 o 14 2 0 143.65 152.09 13.13 o 15 2 0 395.85 388.17 19.40 o -13 3 0 60.14 69.86 15.35 o -12 3 0 1985.74 2078.04 111.73 o -11 3 0 219.30 230.11 12.06 o -10 3 0 154.21 162.58 9.14 o -9 3 0 1761.59 1792.52 45.26 o -8 3 0 817.42 842.91 27.99 o -7 3 0 1071.37 1117.49 25.57 o -6 3 0 46.64 59.75 4.10 o -5 3 0 4447.16 4429.68 103.11 o -4 3 0 1243.73 1219.46 21.18 o -3 3 0 22.98 53.89 2.93 o -2 3 0 320.54 268.84 5.01 o -1 3 0 1479.13 1568.48 28.93 o 0 3 0 40.34 50.73 3.65 o 1 3 0 16339.60 14335.27 439.62 o 2 3 0 1383.02 1329.65 32.36 o 3 3 0 768.18 819.89 15.83 o 4 3 0 53.91 32.25 0.91 o 5 3 0 733.40 709.94 9.24 o 6 3 0 739.22 670.69 10.66 o 7 3 0 93.20 87.01 2.98 o 8 3 0 2467.09 2478.78 45.90 o 9 3 0 325.52 310.85 7.27 o 10 3 0 2.24 11.92 2.48 o 11 3 0 90.55 108.63 5.94 o 12 3 0 185.23 192.38 7.78 o 13 3 0 1225.21 1290.31 66.45 o 14 3 0 173.47 161.75 9.10 o 15 3 0 520.58 561.56 17.79 o 16 3 0 61.05 76.22 9.12 o -13 4 0 0.60 6.89 9.53 o -12 4 0 329.38 357.69 17.00 o -11 4 0 1467.72 1587.75 49.83 o -10 4 0 3467.43 3535.34 109.39 o -9 4 0 4069.14 4243.63 112.01 o -8 4 0 5.09 46.52 30.43 o -7 4 0 6705.03 6847.47 191.54 o -6 4 0 1018.20 991.41 20.67 o -5 4 0 81.03 108.95 5.75 o -4 4 0 1769.17 1827.63 37.18 o -3 4 0 1639.65 1818.69 40.80 o -2 4 0 2397.63 2353.48 38.99 o -1 4 0 1542.54 1390.11 40.73 o 0 4 0 1190.11 1140.93 39.65 o 1 4 0 11601.63 11108.66 308.42 o 2 4 0 20.95 25.21 1.49 o 3 4 0 1307.53 1198.35 25.88 o 4 4 0 804.88 766.32 20.05 o 5 4 0 3240.63 3034.41 88.32 o 6 4 0 2924.13 2978.23 51.02 o 7 4 0 486.82 428.73 6.21 o 8 4 0 806.09 845.06 13.40 o 9 4 0 811.23 779.23 14.26 o 10 4 0 10.67 18.33 2.76 o 11 4 0 1068.90 1147.35 24.27 o 12 4 0 2.58 6.75 2.81 o 13 4 0 536.84 530.74 14.93 o 14 4 0 539.63 556.13 15.60 o 15 4 0 75.52 70.26 6.57 o 16 4 0 107.44 111.86 7.46 o -12 5 0 947.30 1040.71 47.37 o -11 5 0 15.02 10.11 4.51 o -10 5 0 3.91 11.29 5.31 o -9 5 0 3708.96 3738.13 133.20 o -8 5 0 31.19 24.88 3.99 o -7 5 0 5419.71 5769.56 330.55 o -6 5 0 1124.01 1131.92 31.56 o -5 5 0 5394.38 5654.84 142.54 o -4 5 0 2898.40 2920.88 84.01 o -3 5 0 3594.61 3838.87 81.57 o -2 5 0 685.95 623.92 15.54 o -1 5 0 1544.76 1461.31 43.00 o 0 5 0 1.69 4.16 1.02 o 1 5 0 7262.07 6993.69 227.41 o 2 5 0 1578.49 1311.41 30.74 o 3 5 0 1811.60 1711.44 32.25 o 4 5 0 2295.38 2178.43 53.75 o 5 5 0 925.40 827.64 19.66 o 6 5 0 400.51 413.04 16.38 o 7 5 0 1160.63 1268.09 18.51 o 8 5 0 3978.43 4238.90 89.81 o 9 5 0 7.79 9.37 1.53 o 10 5 0 776.83 797.47 15.42 o 11 5 0 1975.77 2010.72 41.68 o 12 5 0 398.62 397.56 10.45 o 13 5 0 1643.54 1655.93 36.19 o 14 5 0 1902.97 1928.87 50.03 o 15 5 0 362.58 317.65 11.21 o 16 5 0 843.06 897.48 27.23 o -12 6 0 122.62 145.31 13.31 o -11 6 0 971.77 976.34 31.50 o -10 6 0 94.56 108.80 19.08 o -9 6 0 1699.39 1848.14 64.21 o -8 6 0 1018.22 1042.39 36.73 o -7 6 0 207.22 216.40 8.92 o -6 6 0 2.21 0.09 3.55 o -5 6 0 1169.60 1156.84 27.21 o -4 6 0 3729.01 3848.77 104.86 o -3 6 0 1305.02 1402.65 26.84 o -2 6 0 1647.95 1642.31 39.58 o -1 6 0 1385.82 1403.04 33.72 o 0 6 0 1886.81 1817.49 47.42 o 1 6 0 5322.91 5338.73 193.84 o 2 6 0 79.11 62.48 1.83 o 3 6 0 2183.95 2187.84 49.46 o 4 6 0 3259.26 2713.67 126.57 o 5 6 0 2811.77 2879.41 94.55 o 6 6 0 3549.60 3403.36 95.30 o 7 6 0 566.81 546.26 12.79 o 8 6 0 57.40 64.15 1.42 o 9 6 0 671.80 737.73 12.17 o 10 6 0 147.70 158.48 4.05 o 11 6 0 123.81 122.34 5.13 o 12 6 0 35.82 33.74 3.56 o 13 6 0 10.94 12.83 2.24 o 14 6 0 289.42 299.74 8.71 o 15 6 0 361.29 361.99 12.63 o 16 6 0 2818.81 2722.41 73.08 o -11 7 0 42.74 33.82 7.51 o -10 7 0 620.53 616.02 22.23 o -9 7 0 1702.08 1749.99 71.94 o -8 7 0 1245.65 1361.67 46.43 o -7 7 0 799.41 853.44 26.06 o -6 7 0 2369.07 2351.26 109.38 o -5 7 0 29.51 36.02 4.98 o -4 7 0 2345.94 2395.78 72.31 o -3 7 0 18.53 32.70 3.40 o -2 7 0 61.14 62.37 3.24 o -1 7 0 1165.93 1087.10 18.51 o 0 7 0 350.16 412.73 10.33 o 1 7 0 2907.07 2937.03 52.95 o 2 7 0 766.46 842.33 14.21 o 3 7 0 3243.58 3193.27 62.79 o 4 7 0 2880.47 2779.70 48.12 o 5 7 0 265.08 259.09 8.20 o 6 7 0 787.44 624.77 16.40 o 7 7 0 290.17 277.67 9.83 o 8 7 0 677.68 622.61 18.33 o 9 7 0 456.91 449.78 10.10 o 10 7 0 1470.54 1442.10 22.47 o 11 7 0 7.72 11.51 1.17 o 12 7 0 1018.68 1041.38 19.21 o 13 7 0 0.03 1.32 1.34 o 14 7 0 753.60 713.14 14.90 o 15 7 0 379.58 406.04 13.05 o 16 7 0 21.09 22.46 10.98 o -10 8 0 326.79 335.39 24.97 o -9 8 0 19.51 20.10 5.18 o -8 8 0 19.71 28.77 5.57 o -7 8 0 710.69 712.06 56.71 o -6 8 0 790.02 845.85 32.09 o -5 8 0 908.69 910.69 26.76 o -4 8 0 5225.14 5349.90 251.35 o -3 8 0 460.36 427.27 12.94 o -2 8 0 90.14 110.39 4.62 o -1 8 0 310.71 330.40 8.58 o 0 8 0 3.42 8.40 1.80 o 1 8 0 3198.39 3412.10 67.09 o 2 8 0 3486.82 3390.05 67.50 o 3 8 0 66.54 93.51 2.75 o 4 8 0 195.53 185.93 5.55 o 5 8 0 1474.36 1347.87 38.25 o 6 8 0 5556.83 5638.11 193.51 o 7 8 0 8.70 13.64 5.69 o 8 8 0 10.20 11.09 5.97 o 9 8 0 450.58 446.36 27.30 o 10 8 0 905.44 916.21 33.28 o 11 8 0 530.20 530.00 11.74 o 12 8 0 842.90 810.14 14.86 o 13 8 0 11.28 11.94 1.56 o 14 8 0 1873.86 1757.91 34.05 o 15 8 0 464.17 432.07 23.11 o 16 8 0 336.67 307.62 20.57 o -9 9 0 0.98 2.03 4.37 o -8 9 0 1808.80 1795.54 55.24 o -7 9 0 291.29 330.09 32.23 o -6 9 0 250.85 285.91 38.77 o -5 9 0 176.81 177.84 14.65 o -4 9 0 319.43 296.21 10.20 o -3 9 0 769.82 826.92 20.50 o -2 9 0 913.82 912.35 38.29 o -1 9 0 163.76 215.42 7.41 o 0 9 0 180.53 163.62 5.50 o 1 9 0 36.62 60.01 3.46 o 2 9 0 592.52 582.94 12.19 o 3 9 0 345.08 384.12 7.84 o 4 9 0 7276.68 6946.41 187.03 o 5 9 0 2950.36 2748.05 81.06 o 6 9 0 2882.69 3015.47 109.87 o 7 9 0 774.53 713.98 26.85 o 8 9 0 9.54 5.91 5.69 o 9 9 0 109.41 123.77 9.19 o 10 9 0 399.98 412.61 20.62 o 11 9 0 3.46 3.35 4.01 o 12 9 0 133.54 153.34 11.44 o 13 9 0 67.13 64.94 10.23 o 14 9 0 46.56 48.38 15.06 o 15 9 0 1.70 0.23 4.61 o 16 9 0 524.17 544.03 29.60 o -8 10 0 469.78 472.49 56.54 o -7 10 0 6.50 0.42 3.17 o -6 10 0 1231.77 1222.34 53.97 o -5 10 0 1255.54 1310.49 49.95 o -4 10 0 53.51 74.03 13.86 o -3 10 0 3320.26 3601.78 185.06 o -2 10 0 82.77 81.79 5.78 o -1 10 0 626.31 650.01 15.94 o 0 10 0 565.10 597.60 13.09 o 1 10 0 346.84 326.95 7.72 o 2 10 0 20.84 12.62 1.97 o 3 10 0 171.58 181.01 4.72 o 4 10 0 1486.77 1469.12 49.66 o 5 10 0 144.97 156.19 4.17 o 6 10 0 2909.60 2821.23 88.41 o 7 10 0 4308.52 4307.14 183.69 o 8 10 0 323.81 310.10 14.17 o 9 10 0 3634.39 3744.84 144.87 o 10 10 0 9.57 8.02 5.94 o 11 10 0 1506.16 1527.75 67.25 o 12 10 0 76.11 76.25 9.13 o 13 10 0 115.46 119.59 14.17 o 14 10 0 286.58 273.11 18.91 o 15 10 0 132.04 125.35 15.58 o 16 10 0 78.30 73.74 11.41 o -7 11 0 219.10 238.20 33.90 o -6 11 0 632.32 673.04 38.17 o -5 11 0 2.85 3.63 3.45 o -4 11 0 62.28 58.39 5.66 o -3 11 0 1621.61 1628.45 52.45 o -2 11 0 123.53 165.46 29.34 o -1 11 0 808.77 870.68 20.18 o 0 11 0 41.48 55.01 7.92 o 1 11 0 331.23 354.73 10.95 o 2 11 0 283.74 305.32 12.76 o 3 11 0 750.17 735.95 23.43 o 4 11 0 164.97 163.83 9.97 o 5 11 0 2180.94 2123.70 87.69 o 6 11 0 146.92 148.16 9.63 o 7 11 0 961.61 965.78 32.71 o 8 11 0 100.97 117.92 9.27 o 9 11 0 1250.96 1276.30 50.47 o 10 11 0 630.58 639.12 36.97 o 11 11 0 503.12 498.54 33.27 o 12 11 0 164.57 163.47 21.44 o 13 11 0 270.62 283.22 18.08 o 14 11 0 9.20 5.46 5.93 o 15 11 0 260.75 263.88 19.27 o -6 12 0 32.26 23.71 7.73 o -5 12 0 383.95 383.68 16.61 o -4 12 0 201.10 236.77 12.60 o -3 12 0 17.55 25.20 5.99 o -2 12 0 10.69 2.57 6.03 o -1 12 0 711.38 758.37 22.32 o 0 12 0 339.90 335.40 12.08 o 1 12 0 39.74 40.99 3.80 o 2 12 0 147.63 158.49 6.47 o 3 12 0 1622.10 1657.56 59.43 o 4 12 0 682.28 692.69 34.72 o 5 12 0 1279.43 1290.56 48.21 o 6 12 0 1.17 2.71 0.87 o 7 12 0 2381.96 2540.80 105.63 o 8 12 0 524.28 539.71 34.17 o 9 12 0 16.99 15.45 5.50 o 10 12 0 206.49 199.58 14.22 o 11 12 0 0.55 5.67 5.12 o 12 12 0 59.37 65.03 9.44 o 13 12 0 80.26 62.80 9.85 o 14 12 0 197.79 194.52 16.47 o 15 12 0 315.44 309.04 35.45 o -5 13 0 694.52 631.31 29.45 o -4 13 0 300.07 298.43 18.80 o -3 13 0 341.37 393.17 15.84 o -2 13 0 84.10 114.50 17.25 o -1 13 0 6.85 3.39 3.08 o 0 13 0 219.85 248.67 9.67 o 1 13 0 166.46 213.37 16.04 o 2 13 0 963.65 1005.56 28.40 o 3 13 0 90.79 85.78 5.31 o 4 13 0 197.00 182.60 9.15 o 5 13 0 190.34 178.03 10.18 o 6 13 0 457.24 457.35 27.16 o 7 13 0 1210.83 1197.93 73.65 o 8 13 0 249.64 303.94 16.45 o 9 13 0 490.43 528.33 28.93 o 10 13 0 885.74 955.27 66.11 o 11 13 0 13.88 22.58 10.81 o 12 13 0 287.53 273.13 24.88 o 13 13 0 60.48 57.21 12.55 o 14 13 0 11.72 1.61 6.50 o -3 14 0 379.15 366.33 15.10 o -2 14 0 135.88 133.46 8.64 o -1 14 0 616.15 712.38 23.07 o 0 14 0 1215.71 1332.57 34.68 o 1 14 0 62.36 67.64 6.32 o 2 14 0 90.36 88.26 13.13 o 3 14 0 365.88 383.58 19.41 o 4 14 0 5.30 7.08 2.25 o 5 14 0 837.87 875.48 50.13 o 6 14 0 130.76 135.45 20.05 o 7 14 0 49.68 64.56 9.35 o 8 14 0 12.80 11.09 5.83 o 9 14 0 188.79 163.80 33.27 o 10 14 0 141.75 152.90 13.75 o 11 14 0 95.13 98.52 14.30 o 12 14 0 981.48 1027.12 73.36 o 13 14 0 2.73 1.63 7.28 o 14 14 0 139.53 161.93 19.76 o -2 15 0 46.49 47.21 6.94 o -1 15 0 74.48 98.28 7.61 o 0 15 0 740.54 757.10 21.80 o 1 15 0 11.72 12.55 4.74 o 2 15 0 697.65 722.35 31.56 o 3 15 0 11.07 9.49 3.17 o 4 15 0 687.80 673.09 44.97 o 5 15 0 102.74 107.58 8.37 o 6 15 0 293.87 358.56 32.70 o 7 15 0 21.14 29.01 10.38 o 8 15 0 1832.72 2047.98 200.18 o 9 15 0 299.39 302.76 30.00 o 11 15 0 47.46 47.96 10.34 o 12 15 0 6.72 8.62 8.85 o 13 15 0 48.89 49.94 11.16 o 1 16 0 162.58 181.96 9.74 o 2 16 0 66.88 87.32 8.75 o 3 16 0 13.99 18.63 3.19 o 4 16 0 0.36 -1.30 2.34 o 5 16 0 65.49 59.34 9.70 o 6 16 0 3.82 12.80 10.24 o 7 16 0 8.08 8.28 6.83 o 8 16 0 711.31 738.45 52.32 o 9 16 0 0.45 11.93 7.63 o 10 16 0 1248.53 1404.84 136.06 o 11 16 0 379.01 413.39 32.98 o 4 17 0 540.66 592.86 57.15 o 5 17 0 4.15 8.45 6.49 o 6 17 0 97.88 100.64 16.86 o 7 17 0 3.69 2.48 6.31 o 8 17 0 60.05 62.09 12.10 o -7 -17 1 68.67 83.32 13.86 o -6 -17 1 35.09 34.58 19.19 o -5 -17 1 31.46 27.61 9.97 o -11 -16 1 77.49 76.61 13.47 o -10 -16 1 169.03 174.04 25.02 o -9 -16 1 12.56 16.74 8.73 o -8 -16 1 467.04 485.82 66.96 o -7 -16 1 318.81 328.14 32.13 o -6 -16 1 246.34 262.15 25.02 o -5 -16 1 626.27 732.50 83.88 o -4 -16 1 42.59 39.86 6.69 o -3 -16 1 318.57 324.58 11.78 o -2 -16 1 633.94 661.06 22.49 o -1 -16 1 1.57 -1.41 3.39 o -12 -15 1 161.26 161.74 22.61 o -11 -15 1 154.36 175.44 24.17 o -10 -15 1 2.41 4.83 6.43 o -8 -15 1 255.62 287.22 45.50 o -7 -15 1 370.56 427.18 51.61 o -6 -15 1 792.00 906.85 124.69 o -5 -15 1 1105.08 1044.68 85.45 o -4 -15 1 279.37 293.71 15.14 o -3 -15 1 1431.71 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