#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015558.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_2015558_Fobs loop_ _publ_author_name 'Shi, Yao-Cheng' 'Zhang, Su-Hua' 'Cheng, Hong-Jian' 'Sun, Wei-Ping' _publ_section_title ; (Z)-1-Ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one and (Z)-1-ferrocenyl-3-(4-hydroxyanilino)but-2-en-1-one ; _journal_coeditor_code GD3037 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m407 _journal_page_last m410 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.370 _cell_angle_beta 77.677 _cell_angle_gamma 86.297 _cell_length_a 7.4100 _cell_length_b 14.6869 _cell_length_c 15.5601 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file gd3037IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' _yz9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.03 _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 3012.85 3090.74 42.98 o 3 0 0 145.26 147.92 11.64 o 4 0 0 1397.37 1359.88 29.79 o 5 0 0 12.80 30.16 6.57 o 6 0 0 975.30 931.54 32.06 o 7 0 0 270.22 278.07 26.37 o 8 0 0 6.80 -8.90 16.67 o -8 1 0 289.10 222.51 34.81 o -7 1 0 594.08 634.02 53.92 o -6 1 0 445.45 413.32 22.36 o -5 1 0 8.43 4.51 8.58 o -4 1 0 4982.79 5162.01 61.85 o -3 1 0 167.45 163.70 14.31 o -2 1 0 422.93 424.38 17.15 o -1 1 0 7.68 28.89 5.12 o 1 1 0 3685.65 3585.52 35.98 o 2 1 0 16796.32 16813.71 68.96 o 3 1 0 356.58 369.61 13.45 o 4 1 0 38.19 67.30 11.81 o 5 1 0 100.98 106.52 14.22 o 6 1 0 228.28 192.65 23.85 o 7 1 0 911.63 901.06 49.13 o 8 1 0 1421.70 1706.03 102.35 o -8 2 0 0.19 -3.91 15.45 o -7 2 0 249.86 256.48 23.86 o -6 2 0 246.40 264.57 24.68 o -5 2 0 10.31 22.66 8.98 o -4 2 0 1262.46 1286.53 33.96 o -3 2 0 2119.15 2015.19 28.54 o -2 2 0 7444.91 7574.82 67.78 o -1 2 0 4037.57 4070.27 26.41 o 1 2 0 147.65 100.85 7.41 o 2 2 0 1596.32 1498.13 20.23 o 3 2 0 3687.37 3523.21 37.28 o 4 2 0 6077.91 6393.14 48.05 o 5 2 0 126.36 127.93 19.31 o 6 2 0 249.69 242.53 22.66 o 7 2 0 13.81 29.54 10.96 o 8 2 0 90.71 86.35 35.16 o -8 3 0 237.10 250.05 56.05 o -7 3 0 308.14 357.60 47.37 o -6 3 0 4.56 13.24 17.47 o -5 3 0 697.58 706.38 28.95 o -4 3 0 580.91 530.16 20.80 o -3 3 0 18.94 33.93 9.30 o -2 3 0 812.10 730.40 18.37 o -1 3 0 4821.48 5080.53 40.55 o 0 3 0 2732.97 2623.94 16.38 o 1 3 0 7424.91 7462.54 43.39 o 2 3 0 95.96 105.36 9.22 o 3 3 0 647.11 687.96 15.22 o 4 3 0 2183.85 2417.69 55.91 o 5 3 0 3379.65 3431.44 55.14 o 6 3 0 13.31 18.03 6.40 o 7 3 0 631.07 608.22 28.11 o 8 3 0 330.28 309.43 39.14 o -8 4 0 0.10 16.49 21.80 o -7 4 0 0.84 21.78 13.19 o -6 4 0 431.83 420.81 24.53 o -5 4 0 3.31 20.20 11.55 o -4 4 0 1230.90 1198.87 29.38 o -3 4 0 3794.76 3891.71 49.26 o -2 4 0 73.12 53.07 12.87 o -1 4 0 4912.82 4899.82 35.39 o 0 4 0 3798.65 3857.16 24.89 o 1 4 0 4490.99 4395.08 34.19 o 2 4 0 71.20 55.84 7.93 o 3 4 0 6494.91 6800.06 60.22 o 4 4 0 5.64 21.88 5.89 o 5 4 0 568.41 542.07 32.45 o 6 4 0 424.23 437.05 19.84 o 7 4 0 566.14 589.07 32.41 o 8 4 0 157.60 129.14 28.10 o -8 5 0 864.00 870.71 128.89 o -7 5 0 208.40 201.43 37.65 o -6 5 0 43.81 34.74 10.52 o -5 5 0 5.46 24.97 10.11 o -4 5 0 120.71 104.87 14.38 o -3 5 0 239.93 268.07 16.31 o -2 5 0 602.78 507.65 27.31 o -1 5 0 2704.40 2497.84 30.22 o 0 5 0 2198.10 2219.43 23.49 o 1 5 0 0.29 2.59 3.10 o 2 5 0 512.50 409.06 12.03 o 3 5 0 10.03 11.43 3.88 o 4 5 0 3556.03 3787.58 39.15 o 5 5 0 172.69 167.45 13.53 o 6 5 0 6.28 21.34 7.14 o 7 5 0 23.49 27.24 11.03 o 8 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0 15.30 3.58 9.23 o 0 13 0 149.40 131.82 12.85 o 1 13 0 315.48 352.79 73.49 o 2 13 0 1175.49 1305.02 57.11 o 3 13 0 130.77 81.66 23.85 o 4 13 0 198.06 167.14 15.94 o 5 13 0 99.96 172.95 25.45 o -4 14 0 103.92 68.96 45.63 o -3 14 0 373.23 353.82 34.83 o -2 14 0 8.19 11.43 6.85 o -1 14 0 601.73 575.76 33.51 o 0 14 0 143.93 131.53 15.26 o 1 14 0 312.03 339.87 44.74 o 2 14 0 798.03 791.89 55.98 o 3 14 0 362.51 396.37 51.20 o 4 14 0 131.46 152.69 39.03 o -4 15 0 49.55 29.99 22.04 o -3 15 0 0.06 20.43 20.53 o -2 15 0 1272.56 1289.42 83.18 o -1 15 0 1556.41 1620.58 88.45 o 0 15 0 69.71 113.64 30.47 o 1 15 0 440.80 394.20 66.82 o 2 15 0 89.78 101.77 28.10 o 3 15 0 2.19 49.86 22.95 o -3 16 0 293.36 330.66 60.26 o -2 16 0 5.02 31.53 28.06 o -1 16 0 209.22 145.70 34.05 o 0 16 0 198.14 197.02 40.07 o 1 16 0 200.90 203.53 44.19 o 2 16 0 152.78 152.65 39.33 o 3 16 0 17.03 7.54 14.59 o -1 17 0 14.89 -27.65 27.65 o 1 17 0 79.49 24.74 27.08 o 2 17 0 489.85 650.42 52.71 o -1 -17 1 319.11 203.81 48.39 o 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