#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:38:10 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/24/2012454.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_2012454_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and 1,6-diaminohexane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m4 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.768 _cell_angle_beta 87.458 _cell_angle_gamma 74.064 _cell_length_a 9.6393 _cell_length_b 11.4219 _cell_length_c 17.7338 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file sk1515Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 46 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.51 _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_ 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338.67 257.22 48.13 o -9 2 0 10.70 -36.09 36.09 o -8 2 0 1362.08 1421.89 94.89 o -7 2 0 4.74 1.50 6.01 o -6 2 0 1082.10 1201.98 48.20 o -5 2 0 198.49 151.93 10.53 o -4 2 0 2285.06 2168.49 77.07 o -3 2 0 15.22 3.01 6.01 o -2 2 0 1111.29 1098.86 49.81 o -1 2 0 17284.86 17126.18 769.12 o 0 2 0 6265.36 5939.07 361.55 o 1 2 0 13623.51 12929.71 754.57 o 2 2 0 262.62 346.26 13.55 o 3 2 0 8.04 1.50 4.51 o 4 2 0 198.97 176.02 9.03 o 5 2 0 1296.37 1430.97 43.73 o 6 2 0 884.15 950.34 28.62 o 7 2 0 6.42 7.52 6.01 o 8 2 0 262.98 276.78 16.55 o 9 2 0 290.59 254.21 16.55 o 10 2 0 86.99 72.18 12.03 o 11 2 0 150.34 64.67 42.11 o -10 3 0 59.43 72.18 39.10 o -9 3 0 447.68 482.92 54.16 o -8 3 0 314.66 329.43 63.18 o -7 3 0 17.15 9.02 7.52 o -6 3 0 112.58 121.82 10.53 o -5 3 0 8.35 15.04 7.52 o -4 3 0 435.54 471.05 22.57 o -3 3 0 728.27 710.93 33.14 o -2 3 0 273.11 254.31 12.04 o -1 3 0 140.33 126.37 9.03 o 0 3 0 8088.02 7734.92 451.35 o 1 3 0 124.04 145.93 12.04 o 2 3 0 3570.56 3139.23 169.07 o 3 3 0 4465.00 4221.31 163.06 o 4 3 0 1818.97 1764.27 54.38 o 5 3 0 73.55 97.75 7.52 o 6 3 0 434.51 460.48 19.56 o 7 3 0 0.26 4.51 6.01 o 8 3 0 663.28 722.43 31.61 o 9 3 0 5.20 0.00 9.02 o 10 3 0 102.99 135.35 15.04 o 11 3 0 70.16 51.13 51.13 o -9 4 0 104.49 84.21 33.08 o -8 4 0 91.12 88.73 13.53 o -7 4 0 0.26 -4.51 7.52 o -6 4 0 397.98 401.70 25.58 o -5 4 0 916.36 911.02 42.16 o -4 4 0 1.93 7.52 9.02 o -3 4 0 1475.10 1576.01 63.34 o -2 4 0 386.09 374.75 22.58 o -1 4 0 2358.21 2374.12 99.87 o 0 4 0 232.22 264.83 21.07 o 1 4 0 58.91 48.13 12.03 o 2 4 0 167.33 147.43 13.54 o 3 4 0 1044.78 993.65 45.23 o 4 4 0 5.79 18.04 6.01 o 5 4 0 217.78 198.57 12.03 o 6 4 0 96.62 94.75 9.02 o 7 4 0 799.53 803.94 37.64 o 8 4 0 1924.22 1961.44 94.98 o 9 4 0 18.69 22.56 10.53 o 10 4 0 21.58 6.01 10.53 o 11 4 0 45.42 37.59 15.04 o -9 5 0 3.02 -4.51 33.08 o -8 5 0 380.89 385.10 30.09 o -7 5 0 115.68 136.85 18.05 o -6 5 0 73.92 67.67 12.03 o -5 5 0 161.77 142.88 13.54 o -4 5 0 52.22 69.17 10.53 o -3 5 0 1077.49 1132.93 51.22 o -2 5 0 1942.96 1932.13 90.57 o -1 5 0 8.53 27.07 9.02 o 0 5 0 1181.74 1087.21 102.54 o 1 5 0 623.53 566.26 40.66 o 2 5 0 1627.91 1678.71 98.13 o 3 5 0 2324.63 2477.56 119.42 o 4 5 0 441.19 427.43 19.57 o 5 5 0 923.06 930.86 34.64 o 6 5 0 853.79 843.24 37.64 o 7 5 0 44.67 19.55 9.02 o 8 5 0 540.48 522.15 34.61 o 9 5 0 514.97 546.18 48.15 o 10 5 0 367.68 406.16 30.09 o 11 5 0 104.93 84.21 18.05 o -8 6 0 71.62 64.66 60.15 o -7 6 0 166.18 133.85 21.06 o -6 6 0 449.06 511.53 33.10 o -5 6 0 27.00 28.57 12.03 o -4 6 0 20.62 24.06 10.53 o -3 6 0 163.65 135.37 13.54 o -2 6 0 13.93 15.04 10.53 o -1 6 0 0.01 -10.53 10.53 o 0 6 0 76.96 103.77 13.54 o 1 6 0 313.53 376.16 28.59 o 2 6 0 916.92 912.95 60.26 o 3 6 0 553.21 498.26 37.63 o 4 6 0 0.74 10.53 7.52 o 5 6 0 32.08 46.62 9.02 o 6 6 0 160.13 194.02 16.54 o 7 6 0 543.19 534.22 30.10 o 8 6 0 190.36 188.01 19.55 o 9 6 0 287.07 282.79 27.08 o 10 6 0 0.10 -6.01 15.04 o 11 6 0 4.04 -4.51 22.56 o -7 7 0 43.25 54.13 15.04 o -6 7 0 324.44 303.85 33.09 o -5 7 0 405.53 431.77 28.58 o -4 7 0 59.99 28.57 15.04 o -3 7 0 710.83 713.46 40.64 o -2 7 0 61.26 45.11 12.03 o -1 7 0 427.28 391.23 22.57 o 0 7 0 471.14 434.92 30.10 o 1 7 0 26.32 6.01 9.02 o 2 7 0 560.66 707.44 51.18 o 3 7 0 200.84 201.56 22.56 o 4 7 0 163.09 194.03 13.54 o 5 7 0 2116.58 2237.36 87.50 o 6 7 0 135.63 109.79 13.54 o 7 7 0 175.88 163.94 15.04 o 8 7 0 280.68 282.79 22.56 o 9 7 0 11.15 -15.04 15.04 o 10 7 0 351.54 350.49 36.10 o -6 8 0 7.21 7.52 16.54 o -5 8 0 5.93 -4.51 16.54 o -4 8 0 942.26 949.91 73.76 o -3 8 0 39.17 34.59 12.03 o -2 8 0 318.20 287.33 24.07 o -1 8 0 274.10 284.31 21.06 o 0 8 0 40.86 19.55 12.03 o 1 8 0 300.02 302.38 31.59 o 2 8 0 205.57 203.06 24.07 o 3 8 0 1123.98 962.54 90.38 o 4 8 0 73.86 52.63 12.03 o 5 8 0 187.05 237.64 16.54 o 6 8 0 0.34 7.52 10.53 o 7 8 0 165.97 168.45 15.04 o 8 8 0 655.46 762.96 43.64 o 9 8 0 8.74 -1.50 18.04 o 10 8 0 6.44 45.11 19.55 o -5 9 0 512.84 510.03 34.60 o -4 9 0 56.50 72.18 18.05 o -3 9 0 31.68 9.02 22.56 o -2 9 0 380.30 404.68 31.59 o -1 9 0 59.35 42.11 13.53 o 0 9 0 121.89 142.87 19.55 o 1 9 0 96.52 114.29 19.55 o 2 9 0 279.71 249.71 28.58 o 3 9 0 500.76 508.60 42.13 o 4 9 0 95.10 97.75 12.03 o 5 9 0 138.43 130.84 13.54 o 6 9 0 434.92 469.41 24.07 o 7 9 0 250.82 230.13 18.05 o 8 9 0 147.01 159.42 18.05 o 9 9 0 5.44 -1.50 21.05 o 10 9 0 153.24 157.91 25.57 o -4 10 0 35.62 52.63 25.56 o -3 10 0 406.08 460.33 33.10 o -2 10 0 177.95 181.98 25.57 o -1 10 0 87.45 76.70 18.05 o 0 10 0 32.26 22.56 12.03 o 1 10 0 242.97 180.50 21.06 o 2 10 0 161.55 148.89 28.58 o 3 10 0 10.28 3.01 16.54 o 4 10 0 628.32 663.65 30.10 o 5 10 0 94.02 84.22 12.03 o 6 10 0 20.25 13.53 10.53 o 7 10 0 28.66 37.59 13.53 o 8 10 0 34.14 43.61 15.04 o 9 10 0 6.12 24.06 19.55 o -3 11 0 68.04 37.59 28.57 o -2 11 0 0.07 -22.56 24.06 o -1 11 0 235.79 278.25 25.57 o 0 11 0 153.06 132.35 22.56 o 1 11 0 591.52 559.75 46.65 o 2 11 0 933.35 975.46 64.73 o 3 11 0 1.50 -3.01 28.57 o 4 11 0 69.14 70.68 13.53 o 5 11 0 113.28 84.22 15.04 o 6 11 0 574.31 556.72 31.60 o 7 11 0 279.09 237.65 21.06 o 8 11 0 48.84 69.17 21.05 o -1 12 0 281.17 284.28 33.09 o 0 12 0 27.74 -24.06 24.06 o 1 12 0 1.42 -4.51 15.04 o 2 12 0 73.77 69.17 18.05 o 3 12 0 96.17 78.20 15.04 o 4 12 0 463.21 436.29 46.64 o 5 12 0 510.52 452.86 52.66 o 6 12 0 92.08 133.84 34.59 o 7 12 0 125.10 123.32 27.07 o 1 13 0 343.84 300.84 73.71 o 2 13 0 403.76 470.85 91.76 o 3 13 0 45.43 94.74 42.10 o 4 13 0 38.82 3.01 40.60 o 5 13 0 53.06 69.17 37.59 o -4 -13 1 16.58 43.61 48.12 o -3 -13 1 9.61 -19.55 60.15 o -2 -13 1 70.34 63.16 52.63 o -7 -12 1 23.66 25.56 43.61 o -6 -12 1 39.88 25.56 25.56 o -5 -12 1 7.87 13.53 37.59 o -4 -12 1 7.21 -27.07 30.07 o -3 -12 1 236.33 200.04 31.59 o -2 -12 1 310.52 297.83 30.08 o -1 -12 1 234.71 285.77 30.08 o 0 -12 1 0.63 9.02 27.07 o 1 -12 1 0.01 -22.56 27.07 o -8 -11 1 45.84 64.66 24.06 o -7 -11 1 3.06 -15.04 15.04 o -6 -11 1 335.30 374.55 25.57 o -5 -11 1 186.00 243.65 19.55 o -4 -11 1 124.67 154.90 33.09 o -3 -11 1 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54.18 o 4 -9 1 161.71 159.42 24.06 o 5 -9 1 192.67 192.51 30.08 o -10 -8 1 318.58 362.51 34.60 o -9 -8 1 20.90 18.04 22.56 o -8 -8 1 294.46 329.42 21.06 o -7 -8 1 13.01 -7.52 10.53 o -6 -8 1 488.34 580.80 27.08 o -5 -8 1 456.75 486.00 27.08 o -4 -8 1 31.79 13.53 18.04 o -3 -8 1 19.18 49.62 18.04 o -2 -8 1 122.48 127.84 24.06 o -1 -8 1 26.58 4.51 16.54 o 0 -8 1 1426.07 1534.01 93.43 o 1 -8 1 57.97 54.14 13.53 o 2 -8 1 633.09 598.98 37.62 o 3 -8 1 164.14 141.38 16.54 o 4 -8 1 15.25 12.03 16.54 o 5 -8 1 820.52 972.28 58.70 o 6 -8 1 771.52 769.01 64.71 o -10 -7 1 135.87 147.38 25.57 o -9 -7 1 126.67 127.83 19.55 o -8 -7 1 1.37 10.53 16.54 o -7 -7 1 1708.35 1837.17 99.47 o -6 -7 1 57.07 45.11 10.53 o -5 -7 1 5.32 -9.02 9.02 o -4 -7 1 40.95 13.53 16.54 o -3 -7 1 87.48 78.20 18.05 o -2 -7 1 1848.45 1946.01 132.75 o -1 -7 1 13.48 -1.50 10.53 o 0 -7 1 2.31 18.04 12.03 o 1 -7 1 3.66 31.58 12.03 o 2 -7 1 1094.53 1099.50 72.30 o 3 -7 1 107.59 132.34 16.54 o 4 -7 1 77.08 94.74 15.04 o 5 -7 1 6.96 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392.69 22.57 o 7 -2 1 31.22 21.05 21.05 o 8 -2 1 75.18 78.20 27.07 o 9 -2 1 1.23 -30.07 30.07 o 10 -2 1 2.74 6.01 45.11 o -11 -1 1 32.99 10.53 52.63 o -10 -1 1 22.39 19.55 12.03 o -9 -1 1 115.81 114.30 12.03 o -8 -1 1 1221.13 1238.08 58.74 o -7 -1 1 2018.19 2049.87 66.37 o -6 -1 1 394.14 400.26 15.05 o -5 -1 1 139.32 139.88 7.52 o -4 -1 1 17.22 7.52 4.51 o -3 -1 1 119.13 112.82 6.02 o -2 -1 1 17819.73 18142.04 729.21 o 1 -1 1 3282.89 2894.50 234.69 o 2 -1 1 12524.41 11947.01 603.27 o 3 -1 1 4884.71 4653.18 201.38 o 4 -1 1 4588.57 4805.95 177.83 o 5 -1 1 1509.09 1637.78 99.53 o 6 -1 1 234.78 240.68 25.57 o 7 -1 1 122.98 90.24 16.54 o 8 -1 1 1637.58 1598.78 126.58 o 9 -1 1 130.20 144.37 34.59 o 10 -1 1 366.43 382.08 54.15 o -11 0 1 10.73 27.07 40.60 o -10 0 1 307.67 318.89 18.05 o -9 0 1 46.37 48.12 10.53 o -8 0 1 93.29 90.23 9.02 o -7 0 1 3.30 18.04 9.02 o -6 0 1 945.71 1010.63 34.64 o -5 0 1 4107.55 4211.15 134.96 o -4 0 1 4866.74 4853.30 168.98 o -3 0 1 376.54 308.65 12.04 o -2 0 1 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