#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181229 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230705.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_2230705_Fobs loop_ _publ_author_name 'Leng, Xin' 'Yang, Bingqin' 'Zhang, Pengfei' 'Fang, Xianwen' _publ_section_title ; 4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacycloheptaphane ; _journal_coeditor_code HY2432 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m947 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.193 _cell_angle_gamma 90.000 _cell_length_a 7.1665 _cell_length_b 20.1308 _cell_length_c 9.2464 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file hy2432Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb4239_0m in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.66 _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' 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 0 16 -8 17.02 30.34 26.29 o 2 16 -8 39.60 64.04 30.34 o 7 1 -7 353.05 327.64 45.84 o 7 3 -7 189.53 237.30 40.45 o 7 5 -7 718.62 671.45 58.65 o 7 7 -7 49.96 13.48 27.64 o -4 8 -7 32.81 44.49 32.36 o 6 8 -7 94.86 124.04 33.71 o -4 10 -7 95.33 75.50 34.38 o 6 10 -7 38.21 -14.16 24.27 o -3 11 -7 16.46 14.83 25.62 o 0 12 -7 254.07 308.09 40.45 o 2 12 -7 355.54 390.33 46.52 o -3 13 -7 209.38 207.64 39.10 o -1 13 -7 243.52 200.90 34.38 o 1 13 -7 405.02 416.62 47.19 o 0 14 -7 55.64 28.31 21.57 o 2 14 -7 296.73 353.93 45.17 o -1 15 -7 25.68 20.90 20.90 o 1 15 -7 13.77 0.67 16.85 o 3 15 -7 141.42 175.28 35.73 o 0 16 -7 227.86 262.24 41.80 o 2 16 -7 119.44 84.94 28.99 o 4 16 -7 184.53 115.28 33.03 o -1 17 -7 35.37 33.71 24.94 o 1 17 -7 233.69 262.92 43.82 o 3 17 -7 82.99 120.00 33.71 o 0 18 -7 18.75 26.97 23.60 o 2 18 -7 20.18 18.88 23.60 o 6 0 -6 541.44 527.18 45.84 o 7 1 -6 148.68 109.21 32.36 o 6 2 -6 110.75 84.27 26.97 o 8 2 -6 36.87 84.27 36.40 o -5 3 -6 60.72 106.52 34.38 o 5 3 -6 543.00 562.24 45.17 o 7 3 -6 568.38 647.86 57.98 o -4 4 -6 147.23 191.46 38.43 o 6 4 -6 470.53 535.27 49.89 o -5 5 -6 117.94 134.83 37.75 o -3 5 -6 844.86 819.09 63.37 o 5 5 -6 15.83 11.46 16.18 o 7 5 -6 25.02 59.33 29.66 o -4 6 -6 43.98 47.86 25.62 o 6 6 -6 157.28 152.36 31.68 o -5 7 -6 132.56 95.05 34.38 o -3 7 -6 903.75 910.77 64.72 o 5 7 -6 414.67 444.26 43.15 o 7 7 -6 948.62 1069.20 76.18 o -4 8 -6 83.84 96.40 31.01 o -2 8 -6 1103.94 1128.52 70.11 o 6 8 -6 227.37 297.97 41.12 o -5 9 -6 14.79 33.71 28.99 o -3 9 -6 121.04 67.41 26.97 o -1 9 -6 53.00 41.12 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16 -6 19.30 22.92 21.57 o 0 16 -6 15.64 -2.02 17.53 o 2 16 -6 83.91 95.73 28.31 o 4 16 -6 140.03 125.39 33.71 o -1 17 -6 15.10 22.92 20.90 o 1 17 -6 133.00 122.70 31.68 o 3 17 -6 296.30 341.79 45.84 o -2 18 -6 199.35 187.41 39.10 o 0 18 -6 307.74 274.38 43.15 o 2 18 -6 182.51 152.36 35.73 o 4 18 -6 100.08 99.10 33.71 o -1 19 -6 58.07 97.75 33.03 o 1 19 -6 130.64 118.65 34.38 o 3 19 -6 5.46 4.04 23.60 o -5 1 -5 91.19 96.77 24.52 o 5 1 -5 349.33 354.45 24.38 o 7 1 -5 169.56 162.47 31.68 o -6 2 -5 437.98 405.84 54.61 o -4 2 -5 325.15 357.30 44.49 o 4 2 -5 1139.39 1038.19 57.30 o 6 2 -5 36.12 61.65 16.85 o 8 2 -5 454.72 495.50 52.58 o -5 3 -5 212.59 173.93 37.75 o -3 3 -5 191.91 217.08 33.71 o 5 3 -5 337.05 307.77 38.09 o 7 3 -5 326.22 398.42 45.84 o -6 4 -5 35.01 33.03 31.01 o -4 4 -5 173.55 209.66 33.71 o -2 4 -5 623.98 654.60 48.54 o 4 4 -5 222.43 199.55 26.97 o 6 4 -5 492.28 440.89 44.49 o 8 4 -5 90.64 54.61 29.66 o -5 5 -5 79.83 103.82 28.99 o -3 5 -5 927.71 981.56 63.37 o 5 5 -5 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11 -5 2.88 7.42 25.62 o -3 11 -5 64.72 49.89 22.25 o -1 11 -5 30.87 33.87 12.09 o 1 11 -5 298.26 312.13 35.73 o 3 11 -5 43.78 53.26 21.57 o 5 11 -5 19.57 15.51 20.90 o 7 11 -5 8.02 -35.39 23.60 o -4 12 -5 301.65 261.57 41.12 o -2 12 -5 140.57 152.45 22.58 o 0 12 -5 599.70 688.31 51.91 o 2 12 -5 111.20 126.07 26.29 o 4 12 -5 684.10 669.21 47.53 o 6 12 -5 161.74 206.29 37.75 o -5 13 -5 161.97 163.82 39.10 o -3 13 -5 625.08 690.33 55.28 o -1 13 -5 716.03 732.80 52.58 o 1 13 -5 1889.01 1764.25 93.71 o 3 13 -5 971.00 1047.63 70.11 o 5 13 -5 402.52 471.88 49.89 o -4 14 -5 141.82 155.73 36.40 o -2 14 -5 71.87 62.09 15.64 o 0 14 -5 64.65 58.65 21.57 o 2 14 -5 194.44 257.52 36.40 o 4 14 -5 465.19 488.36 33.59 o 6 14 -5 234.13 72.13 32.36 o -3 15 -5 77.84 59.33 26.97 o -1 15 -5 17.99 5.39 16.18 o 1 15 -5 70.27 59.33 20.90 o 3 15 -5 234.91 153.71 33.03 o 5 15 -5 63.66 31.65 17.36 o -4 16 -5 200.17 190.11 37.08 o -2 16 -5 152.26 145.62 31.01 o 0 16 -5 967.94 1048.30 70.11 o 2 16 -5 369.48 380.89 44.49 o 4 16 -5 325.37 305.13 66.40 o -1 17 -5 110.21 121.35 29.66 o 1 17 -5 575.84 587.18 53.93 o 3 17 -5 265.07 277.75 42.47 o 5 17 -5 292.71 280.96 32.70 o -2 18 -5 10.73 8.09 19.55 o 0 18 -5 8.80 4.72 17.53 o 2 18 -5 13.16 11.46 16.85 o 4 18 -5 63.85 69.44 28.31 o -1 19 -5 49.31 78.20 28.99 o 1 19 -5 79.14 62.02 26.29 o 3 19 -5 99.52 86.97 28.31 o 0 20 -5 431.82 400.44 50.56 o 2 20 -5 208.25 177.98 37.08 o 1 21 -5 40.76 28.99 24.27 o -6 0 -4 824.77 843.36 68.76 o -4 0 -4 1078.00 1142.68 70.79 o 4 0 -4 10710.94 11598.72 351.91 o 6 0 -4 430.52 419.32 38.43 o -7 1 -4 111.67 117.52 28.12 o -5 1 -4 33.64 41.34 17.83 o -3 1 -4 2949.66 3048.74 98.09 o 3 1 -4 1978.96 2021.29 55.29 o 5 1 -4 1099.57 1037.05 39.09 o 7 1 -4 292.80 279.84 25.69 o -6 2 -4 5.19 -1.66 18.43 o -4 2 -4 59.66 95.23 19.53 o -2 2 -4 530.50 605.39 41.12 o 4 2 -4 627.81 636.01 28.08 o 6 2 -4 174.04 154.80 18.31 o 8 2 -4 33.63 -10.79 22.25 o -5 3 -4 193.75 123.77 27.98 o -3 3 -4 826.15 833.25 54.61 o 3 3 -4 6356.87 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