#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200859.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_2200859_Fobs loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Petters, Dina' _publ_section_title ; Heptacarbonyl(\a-ethoxybenzylidene)di-\m-diethylphosphidodirhenium ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m88 _journal_page_last m89 _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 73.040 _cell_angle_beta 78.820 _cell_angle_gamma 88.590 _cell_length_a 8.4250 _cell_length_b 10.5040 _cell_length_c 17.6740 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file cf6148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C24 H30 O8 P2 Re2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.30 _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 32.44 57.95 26.12 o 3 0 0 46688.23 42935.93 280.51 o 4 0 0 26655.16 24006.62 244.41 o 5 0 0 652.77 572.17 63.87 o 6 0 0 8938.78 8209.65 192.50 o 7 0 0 11677.00 11184.52 244.13 o 8 0 0 155.31 72.25 94.74 o 9 0 0 225.87 276.23 111.71 o 10 0 0 4325.86 4402.59 221.45 o -10 1 0 1118.76 1381.12 168.92 o -9 1 0 4678.89 4588.05 213.46 o -8 1 0 97.91 33.55 76.25 o -7 1 0 539.28 445.35 93.99 o -6 1 0 14470.95 13236.83 238.22 o -5 1 0 80.96 89.41 56.81 o -4 1 0 402.88 399.80 46.71 o -3 1 0 30719.90 28785.65 242.83 o -2 1 0 47227.41 48177.00 271.63 o 2 1 0 2493.10 2272.88 59.17 o 3 1 0 336.37 327.54 35.46 o 4 1 0 30565.36 27426.69 264.82 o 5 1 0 3412.32 3048.14 108.75 o 6 1 0 155.82 191.59 48.99 o 7 1 0 8413.61 7623.20 231.19 o 8 1 0 4284.61 3991.96 189.23 o 9 1 0 601.09 637.33 117.25 o 10 1 0 267.27 48.23 141.83 o -10 2 0 1263.79 1423.47 156.53 o -9 2 0 739.09 512.65 123.92 o -8 2 0 195.17 160.13 85.98 o -7 2 0 5280.48 4950.59 177.07 o -6 2 0 10.71 58.52 83.31 o -5 2 0 6671.70 6776.28 170.30 o -4 2 0 7799.61 7639.17 162.58 o -3 2 0 12735.66 13675.87 205.46 o -2 2 0 38915.77 49489.77 426.14 o -1 2 0 106.98 157.39 46.84 o 0 2 0 9205.38 9652.65 90.76 o 1 2 0 7180.91 7433.34 71.54 o 2 2 0 1068.20 1114.57 50.92 o 3 2 0 9348.48 8560.50 142.09 o 4 2 0 41.34 83.88 42.70 o 5 2 0 5216.80 4713.18 141.81 o 6 2 0 157.28 198.26 56.62 o 7 2 0 3827.63 3532.57 164.05 o 8 2 0 695.65 758.40 112.10 o 9 2 0 5.44 62.53 84.64 o 10 2 0 1352.65 1515.00 158.82 o -10 3 0 1007.94 1120.66 179.60 o -9 3 0 4077.73 4262.02 243.38 o -8 3 0 12.13 20.97 82.54 o -7 3 0 4117.18 4455.05 189.43 o -6 3 0 16156.32 16316.98 302.89 o 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0 1399.85 1348.22 218.51 o -1 10 0 1482.80 1349.67 135.36 o 0 10 0 2158.01 2047.82 139.76 o 1 10 0 1232.64 1151.87 124.65 o 2 10 0 79.07 74.54 102.56 o 3 10 0 2450.50 2473.90 199.09 o 4 10 0 672.64 694.34 167.96 o 5 10 0 353.14 233.72 154.42 o 6 10 0 1800.21 1840.75 212.41 o -5 11 0 48.86 151.36 159.18 o -4 11 0 601.75 252.03 197.70 o -3 11 0 6801.33 6570.22 379.70 o -2 11 0 469.44 18.49 166.43 o -1 11 0 44.81 29.63 70.37 o 0 11 0 4765.64 4790.11 445.70 o 1 11 0 1969.95 1711.70 140.65 o 2 11 0 157.04 47.66 124.10 o 3 11 0 1766.60 1818.27 216.80 o 4 11 0 2166.94 2163.30 210.51 o 5 11 0 36.16 -30.69 118.19 o -4 12 0 11.54 11.82 123.91 o -3 12 0 1931.58 1388.70 282.20 o -2 12 0 4261.96 3747.56 376.13 o -1 12 0 95.52 99.10 94.74 o 0 12 0 290.78 246.56 100.90 o 1 12 0 5204.86 5377.93 227.32 o 2 12 0 237.97 59.29 131.35 o 3 12 0 24.66 -86.93 86.93 o 0 13 0 281.55 91.80 131.73 o -3 -12 1 2241.20 2615.97 234.92 o -2 -12 1 101.03 -88.07 88.07 o -1 -12 1 47.28 57.21 101.90 o 0 -12 1 4465.77 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