#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014703.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_2014703_Fobs loop_ _publ_author_name 'Li, Yan-Ping' 'Yang, Pin' 'Huang, Zi-Xiang' 'Xie, Fu-Xin' _publ_section_title ; Cyano-bridged extended heteronuclear supramolecular architectures with hexacyanocobalt(III) as building blocks ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m122 _journal_page_last m124 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.016 _cell_angle_beta 93.684 _cell_angle_gamma 101.966 _cell_length_a 9.2510 _cell_length_b 16.4054 _cell_length_c 17.8005 _exptl_crystal_F_000 979.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file hj1035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.59 _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 1 0 0 53173.80 44615.98 644.48 o 2 0 0 9640.23 8431.49 122.57 o 3 0 0 7651.58 7026.88 102.73 o 4 0 0 5330.80 4855.88 71.79 o 5 0 0 571.12 600.25 14.83 o 6 0 0 1203.63 987.96 16.64 o 7 0 0 1030.96 996.29 98.88 o 8 0 0 41.81 108.96 8.70 o 9 0 0 56.39 60.12 8.09 o 10 0 0 28.53 24.87 9.77 o -10 1 0 74.78 101.63 10.83 o -9 1 0 10.56 0.00 6.10 o -8 1 0 563.93 623.36 22.58 o -7 1 0 2824.50 2778.52 99.57 o -6 1 0 2850.77 2550.37 39.38 o -5 1 0 1327.64 1152.55 18.82 o -3 1 0 13451.75 11759.26 170.98 o -2 1 0 742.20 619.71 25.07 o 3 1 0 365.88 346.11 8.74 o 4 1 0 3057.39 3741.49 62.39 o 5 1 0 329.45 246.52 17.61 o 6 1 0 119.81 113.51 9.63 o 7 1 0 35.06 16.79 5.34 o 8 1 0 50.45 66.69 8.09 o 9 1 0 0.18 0.00 5.80 o 10 1 0 3.83 0.00 6.56 o -10 2 0 406.97 490.91 21.06 o -9 2 0 224.56 238.66 13.43 o -8 2 0 422.00 465.85 22.13 o -7 2 0 3363.71 3583.93 67.87 o -6 2 0 3322.85 3134.80 47.91 o -5 2 0 2823.44 2683.59 50.03 o -4 2 0 1307.14 1410.20 27.40 o -2 2 0 12455.22 15142.11 277.55 o 0 2 0 5408.92 5302.98 94.52 o 1 2 0 9872.31 9922.59 255.53 o 2 2 0 8272.51 7241.06 178.01 o 3 2 0 2036.41 1966.07 145.96 o 4 2 0 2618.74 2477.68 83.79 o 5 2 0 14.59 29.11 2.49 o 6 2 0 300.47 306.38 27.24 o 7 2 0 8.77 9.77 5.49 o 8 2 0 144.23 123.45 9.92 o 9 2 0 674.49 798.85 27.93 o 10 2 0 889.36 1031.56 34.64 o -10 3 0 501.85 563.09 23.81 o -9 3 0 27.22 34.95 9.77 o -8 3 0 9.37 0.00 5.58 o -7 3 0 204.82 189.30 16.56 o -6 3 0 352.65 320.17 7.29 o -5 3 0 160.45 121.66 6.95 o -4 3 0 555.86 709.66 34.83 o -3 3 0 1003.07 759.73 25.94 o -1 3 0 34590.82 42640.55 1068.34 o 2 3 0 9.99 24.55 3.66 o 3 3 0 138.65 135.92 5.95 o 4 3 0 1184.20 1180.76 22.90 o 5 3 0 69.10 34.82 7.51 o 6 3 0 548.33 537.04 12.90 o 7 3 0 839.37 787.25 26.40 o 8 3 0 339.53 330.38 14.50 o 9 3 0 291.33 364.40 16.48 o 10 3 0 295.38 333.89 16.79 o -10 4 0 322.70 314.35 17.70 o -9 4 0 133.82 123.04 8.23 o -8 4 0 408.07 396.60 12.27 o -7 4 0 478.42 485.03 13.81 o -6 4 0 117.70 93.80 4.18 o -5 4 0 385.60 375.32 9.82 o -4 4 0 3107.51 3360.72 62.60 o -3 4 0 1511.55 1692.16 46.24 o -1 4 0 46733.00 61022.54 1528.42 o 1 4 0 5761.21 5008.32 118.87 o 2 4 0 11686.25 12213.87 217.18 o 3 4 0 38069.59 37878.56 671.19 o 4 4 0 4905.99 5033.29 90.93 o 5 4 0 1591.35 1321.81 37.84 o 6 4 0 1029.31 1051.59 22.48 o 7 4 0 1026.62 1011.27 32.20 o 8 4 0 657.76 679.52 23.81 o 9 4 0 494.51 599.86 22.43 o -10 5 0 0.00 0.00 8.24 o -9 5 0 18.56 21.37 11.22 o -8 5 0 107.83 92.43 11.06 o -7 5 0 231.96 284.55 34.64 o -6 5 0 979.22 1047.41 22.97 o -5 5 0 25.88 51.52 5.02 o -4 5 0 6472.15 7818.53 201.28 o -1 5 0 8.64 17.40 2.90 o 0 5 0 4149.10 5005.23 90.46 o 1 5 0 768.04 709.03 27.09 o 2 5 0 845.66 1243.70 32.35 o 3 5 0 235.37 254.07 14.12 o 4 5 0 1006.42 918.34 27.16 o 5 5 0 122.71 95.07 7.17 o 6 5 0 696.09 670.21 23.19 o 7 5 0 211.25 182.20 10.99 o 8 5 0 38.24 68.67 9.31 o 9 5 0 2.85 0.31 7.63 o -10 6 0 14.84 36.78 11.07 o -9 6 0 344.32 335.32 13.73 o -8 6 0 511.07 437.66 30.06 o -7 6 0 637.57 541.77 29.68 o -6 6 0 1481.74 1399.93 29.70 o -5 6 0 2491.14 2472.25 68.67 o -4 6 0 3687.04 3501.83 93.54 o -3 6 0 10059.48 10754.67 273.91 o -2 6 0 11485.27 14541.55 367.91 o -1 6 0 3687.18 3504.42 90.80 o 0 6 0 9396.88 11114.94 198.91 o 1 6 0 18522.63 21510.78 382.28 o 2 6 0 6821.28 7291.52 207.46 o 3 6 0 5153.27 5197.82 93.59 o 4 6 0 450.76 415.37 14.34 o 5 6 0 415.08 302.76 12.97 o 6 6 0 2.11 8.55 5.65 o 7 6 0 29.02 20.60 7.02 o 8 6 0 223.45 245.07 13.58 o 9 6 0 86.52 27.32 8.70 o -10 7 0 146.34 164.82 13.69 o -9 7 0 116.08 139.71 23.65 o -8 7 0 49.72 59.48 7.84 o -7 7 0 579.52 535.16 21.82 o -6 7 0 1708.30 1744.50 51.73 o -5 7 0 1246.72 1508.74 45.02 o -4 7 0 1664.30 1655.84 47.76 o -3 7 0 1241.07 1339.66 38.91 o -2 7 0 5.51 26.86 4.43 o -1 7 0 3.05 13.78 2.74 o 1 7 0 314.58 295.86 29.99 o 2 7 0 919.32 1038.29 35.86 o 3 7 0 162.83 125.59 7.02 o 4 7 0 322.51 280.17 11.60 o 5 7 0 40.02 47.15 6.71 o 6 7 0 126.76 85.91 8.70 o 7 7 0 0.13 2.59 6.56 o 8 7 0 27.67 70.50 10.53 o -10 8 0 669.89 659.84 28.08 o -9 8 0 907.90 965.95 34.18 o -8 8 0 941.48 1158.07 39.37 o -7 8 0 1647.03 1559.86 48.37 o -6 8 0 2854.65 2681.76 75.69 o -5 8 0 3050.23 3327.25 91.25 o -4 8 0 2454.69 2682.98 73.86 o -3 8 0 3583.82 4309.83 113.99 o -2 8 0 1577.70 2117.76 59.21 o -1 8 0 9.02 35.58 15.41 o 0 8 0 7.61 12.65 3.39 o 1 8 0 385.25 459.32 27.85 o 2 8 0 4608.32 4533.90 91.25 o 3 8 0 370.45 358.45 14.19 o 4 8 0 1143.49 1175.16 35.25 o 5 8 0 271.17 276.36 12.67 o 6 8 0 329.71 339.53 15.87 o 7 8 0 618.58 618.18 23.96 o 8 8 0 155.01 158.24 13.12 o -10 9 0 497.95 443.30 22.89 o -9 9 0 496.26 820.06 37.69 o -8 9 0 29.25 36.01 10.22 o -7 9 0 1.40 0.00 7.94 o -6 9 0 95.07 97.82 10.83 o -5 9 0 805.56 921.24 30.67 o -4 9 0 18.14 27.77 6.10 o -3 9 0 225.86 281.39 15.26 o -2 9 0 3.45 3.51 4.27 o -1 9 0 5.20 0.00 2.97 o 0 9 0 751.76 762.94 16.60 o 1 9 0 5.10 0.00 19.84 o 2 9 0 18.80 46.54 6.10 o 3 9 0 455.86 397.06 15.57 o 4 9 0 827.99 808.31 26.09 o 5 9 0 535.15 482.06 18.16 o 6 9 0 365.80 386.53 18.31 o 7 9 0 61.46 55.55 8.39 o -10 10 0 202.97 193.34 20.60 o -9 10 0 120.95 125.89 14.34 o -8 10 0 104.87 209.06 22.74 o -7 10 0 160.71 174.88 12.21 o -6 10 0 205.00 176.56 11.60 o -5 10 0 398.26 343.04 15.41 o -4 10 0 305.65 434.29 20.75 o -3 10 0 2180.16 2672.45 73.86 o -2 10 0 1578.81 1789.06 50.05 o -1 10 0 491.65 524.35 13.08 o 0 10 0 3159.35 3587.29 284.67 o 1 10 0 4062.61 4432.13 81.73 o 2 10 0 1368.50 1408.64 42.57 o 3 10 0 1755.96 1939.98 55.24 o 4 10 0 2160.38 2394.73 66.84 o 5 10 0 1498.24 1620.44 47.46 o 6 10 0 687.10 705.31 25.79 o 7 10 0 294.62 264.45 15.26 o -10 11 0 16.71 0.00 14.65 o -9 11 0 23.17 7.32 14.19 o -8 11 0 12.76 10.83 10.83 o -7 11 0 19.83 0.00 9.31 o -6 11 0 40.11 69.58 14.34 o -5 11 0 255.41 271.78 14.34 o -4 11 0 181.84 157.18 11.14 o -3 11 0 669.02 621.69 21.82 o -2 11 0 1414.86 1431.38 29.87 o -1 11 0 1913.19 2038.06 40.39 o 0 11 0 2128.70 2239.49 106.36 o 1 11 0 549.83 538.82 20.75 o 2 11 0 72.66 70.81 8.55 o 3 11 0 40.91 93.85 9.31 o 4 11 0 529.68 596.81 21.82 o 5 11 0 137.66 96.59 9.31 o 6 11 0 30.07 55.39 10.07 o -9 12 0 128.50 116.13 17.09 o -8 12 0 274.55 253.31 19.23 o -7 12 0 828.89 884.15 32.66 o -6 12 0 923.81 1109.69 37.69 o -5 12 0 525.05 589.03 23.65 o -4 12 0 1738.36 1850.25 54.17 o -3 12 0 2817.45 2758.21 75.99 o -2 12 0 3143.40 3106.03 274.30 o -1 12 0 4705.76 4767.19 89.06 o 0 12 0 3611.39 3559.81 97.21 o 1 12 0 1096.60 984.56 32.81 o 2 12 0 13.73 2.29 6.56 o 3 12 0 294.07 336.17 15.72 o 4 12 0 224.13 239.88 13.28 o 5 12 0 186.47 177.93 12.51 o 6 12 0 83.10 135.20 12.67 o -9 13 0 213.75 262.32 20.30 o -8 13 0 233.89 211.81 17.09 o -7 13 0 602.62 717.98 28.54 o -6 13 0 731.17 883.70 31.89 o -5 13 0 237.91 203.26 13.12 o -4 13 0 132.72 147.87 10.83 o -3 13 0 352.58 387.03 11.81 o -2 13 0 508.22 481.80 13.38 o -1 13 0 61.44 81.53 18.62 o 0 13 0 57.61 114.45 11.14 o 1 13 0 132.85 119.33 11.90 o 2 13 0 11.09 77.83 10.07 o 3 13 0 12.36 14.50 10.07 o 4 13 0 0.04 5.65 8.70 o 5 13 0 1.20 49.44 12.21 o -8 14 0 252.16 148.94 15.26 o -7 14 0 458.90 412.17 20.45 o -6 14 0 859.72 810.60 29.91 o -5 14 0 739.79 677.23 25.64 o -4 14 0 620.57 528.14 20.75 o -3 14 0 362.13 341.88 57.07 o -2 14 0 211.08 157.71 7.99 o -1 14 0 50.72 59.36 9.00 o 0 14 0 135.68 141.61 12.36 o 1 14 0 181.84 244.00 16.02 o 2 14 0 532.95 600.17 24.57 o 3 14 0 233.28 214.10 14.95 o 4 14 0 208.88 193.04 14.95 o -8 15 0 43.81 43.19 14.95 o -7 15 0 218.72 229.20 16.79 o -6 15 0 53.60 73.86 13.28 o -5 15 0 4.42 0.00 9.31 o -4 15 0 22.75 49.36 6.73 o -3 15 0 13.96 0.00 5.66 o -2 15 0 153.53 165.87 41.05 o -1 15 0 188.86 156.87 12.21 o 0 15 0 23.07 41.51 12.21 o 1 15 0 84.44 91.10 12.51 o 2 15 0 37.15 67.60 13.12 o 3 15 0 49.22 46.08 11.60 o -7 16 0 18.86 0.00 12.21 o -6 16 0 9.79 0.31 10.07 o -5 16 0 27.72 0.00 7.17 o -4 16 0 93.71 47.67 19.99 o -3 16 0 34.31 28.99 7.73 o -2 16 0 99.57 79.66 14.19 o -1 16 0 187.56 199.29 15.11 o 0 16 0 350.74 353.11 19.84 o 1 16 0 400.88 348.69 19.07 o 2 16 0 326.30 345.02 19.23 o -6 17 0 1.26 19.38 12.51 o -5 17 0 123.90 125.05 11.83 o -4 17 0 97.13 104.28 26.48 o -3 17 0 67.68 23.65 10.68 o -2 17 0 47.80 21.21 9.46 o -1 17 0 94.86 144.66 14.04 o 0 17 0 217.66 242.94 18.77 o 1 -18 1 0.57 45.78 11.60 o 2 -18 1 2.59 19.38 10.07 o 3 -18 1 2.40 0.00 9.61 o 4 -18 1 1.96 20.14 12.06 o 0 -17 1 3.65 5.04 10.83 o 1 -17 1 1.69 39.07 10.68 o 2 -17 1 14.31 0.00 10.07 o 3 -17 1 3.95 0.00 8.55 o 4 -17 1 128.16 120.23 9.76 o 5 -17 1 39.60 19.38 11.90 o 6 -17 1 18.01 6.41 12.67 o -2 -16 1 93.53 127.42 13.58 o -1 -16 1 64.99 90.49 12.97 o 0 -16 1 473.33 514.41 24.72 o 1 -16 1 533.89 469.70 20.30 o 2 -16 1 2.98 7.17 8.55 o 3 -16 1 3.51 0.00 5.66 o 4 -16 1 4.08 0.00 40.59 o 5 -16 1 0.60 0.00 8.85 o 6 -16 1 32.86 6.87 10.99 o 7 -16 1 23.48 0.00 12.36 o -3 -15 1 32.09 29.30 11.14 o -2 -15 1 16.01 36.01 11.14 o 0 -15 1 5.89 16.02 9.00 o 1 -15 1 1.84 19.38 8.55 o 2 -15 1 7.45 10.17 12.67 o 3 -15 1 98.14 70.19 8.85 o 4 -15 1 182.04 133.83 12.06 o 5 -15 1 255.03 226.91 14.65 o 6 -15 1 333.00 330.53 18.92 o 7 -15 1 77.05 52.95 14.95 o 8 -15 1 31.17 29.76 16.94 o -4 -14 1 123.47 105.29 12.06 o -3 -14 1 84.10 113.23 11.60 o -2 -14 1 98.44 112.31 12.36 o -1 -14 1 22.55 13.43 8.39 o 0 -14 1 11.59 30.67 8.09 o 1 -14 1 30.45 24.87 9.46 o 2 -14 1 101.53 77.33 6.67 o 3 -14 1 582.74 547.96 37.39 o 4 -14 1 251.43 248.28 13.89 o 5 -14 1 492.14 663.96 26.25 o 6 -14 1 382.25 358.91 19.69 o 7 -14 1 23.48 0.00 9.92 o 8 -14 1 2.71 0.00 13.58 o -5 -13 1 7.47 19.07 8.39 o -4 -13 1 72.20 76.91 10.38 o -3 -13 1 106.10 173.05 13.28 o -2 -13 1 219.41 225.69 14.50 o -1 -13 1 2055.99 2008.96 58.75 o 0 -13 1 3138.32 3137.88 86.98 o 1 -13 1 1288.46 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455.05 19.38 o 6 -11 1 16.59 18.16 8.09 o 7 -11 1 1.57 0.00 8.85 o 8 -11 1 3.32 0.00 11.75 o 9 -11 1 81.46 91.86 14.04 o 10 -11 1 251.11 431.24 31.59 o -7 -10 1 68.80 31.44 9.00 o -6 -10 1 51.08 134.13 11.75 o -5 -10 1 6.27 33.42 7.17 o -4 -10 1 238.42 276.97 12.82 o -3 -10 1 1390.11 1538.34 45.17 o -2 -10 1 1526.38 1449.07 43.19 o -1 -10 1 2424.67 2489.04 69.74 o 0 -10 1 2969.58 3560.60 148.86 o 1 -10 1 932.28 899.18 36.24 o 2 -10 1 385.42 485.57 19.07 o 3 -10 1 583.78 646.86 22.13 o 4 -10 1 168.83 200.21 11.60 o 5 -10 1 330.32 220.05 14.04 o 6 -10 1 320.34 269.18 15.72 o 7 -10 1 74.48 103.92 10.99 o 8 -10 1 37.16 18.46 10.22 o 9 -10 1 199.83 147.26 16.18 o 10 -10 1 69.70 92.32 24.57 o -7 -9 1 1.78 20.45 8.24 o -6 -9 1 35.37 57.68 9.31 o -5 -9 1 0.27 16.18 5.65 o -4 -9 1 229.62 184.19 10.07 o -3 -9 1 752.54 858.82 27.47 o -2 -9 1 62.61 34.95 6.26 o -1 -9 1 161.10 196.51 6.30 o 0 -9 1 196.40 158.79 10.91 o 1 -9 1 211.13 226.23 10.15 o 2 -9 1 1601.78 2074.73 57.07 o 3 -9 1 3696.31 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