#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200726.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_2200726_Fobs loop_ _publ_author_name 'Muthiah, Packianathan Thomas' 'Robert, Jebamony Justin' 'Raj, Savarimuthu Baskar' 'Bocelli, Gabriele' 'Oll\'a, Rita' _publ_section_title ; Metal--nucleobase interaction: dibromobis(cytosine)cadmium(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m558 _journal_page_last m560 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.870 _cell_angle_beta 92.670 _cell_angle_gamma 87.930 _cell_length_a 7.8740 _cell_length_b 12.6240 _cell_length_c 7.1170 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7560 _[local]_cod_data_source_file ob6087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MUTHI298 P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.41 _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 2351.39 3535.46 24.22 o 3 0 0 358.44 619.33 17.11 o 4 0 0 2188.51 3071.87 36.69 o 5 0 0 69.25 159.78 22.85 o 6 0 0 392.18 537.34 31.28 o 7 0 0 367.77 475.49 36.09 o 8 0 0 3.05 7.63 88.99 o 9 0 0 580.67 566.64 50.91 o 10 0 0 730.57 758.82 60.31 o -10 1 0 5.33 62.09 51.15 o -9 1 0 654.01 638.48 52.11 o -8 1 0 313.07 336.48 41.10 o -7 1 0 46.84 72.96 31.97 o -6 1 0 1452.74 1827.21 41.35 o -5 1 0 6304.18 8281.65 62.56 o -4 1 0 5269.82 7037.15 51.26 o -3 1 0 82.70 132.72 13.78 o -2 1 0 3579.49 4779.54 28.16 o -1 1 0 2656.10 3218.93 17.33 o 1 1 0 4278.87 5814.06 23.30 o 2 1 0 705.76 1246.92 17.08 o 3 1 0 4079.25 5732.82 40.48 o 4 1 0 17304.26 21766.72 86.39 o 5 1 0 13699.58 17943.42 88.67 o 6 1 0 8483.73 10678.84 81.56 o 7 1 0 861.78 1092.03 41.22 o 8 1 0 117.05 122.37 33.80 o 9 1 0 309.09 321.24 41.98 o 10 1 0 8.95 9.33 146.79 o -10 2 0 13.19 0.99 196.67 o -9 2 0 46.26 31.94 45.04 o -8 2 0 329.31 354.94 41.25 o -7 2 0 1701.90 2121.11 49.25 o -6 2 0 1732.77 2167.09 43.85 o -5 2 0 481.44 663.82 27.55 o -4 2 0 1463.72 1821.77 30.43 o -3 2 0 5895.46 7534.73 46.41 o -2 2 0 1782.61 2187.28 22.62 o -1 2 0 9847.94 9490.51 34.72 o 0 2 0 9817.78 4679.74 20.90 o 1 2 0 9466.71 10357.69 36.27 o 2 2 0 536.31 784.28 15.69 o 3 2 0 906.69 1227.22 22.30 o 4 2 0 2326.95 3203.06 37.46 o 5 2 0 16.11 29.27 22.45 o 6 2 0 3.86 0.51 99.83 o 7 2 0 10.14 7.35 67.39 o 8 2 0 640.22 756.02 44.80 o 9 2 0 2875.75 3063.41 73.27 o 10 2 0 2373.89 2518.02 75.37 o -10 3 0 129.35 132.13 52.97 o -9 3 0 1159.35 1160.37 56.37 o -8 3 0 3442.05 3821.06 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4 0 727.10 872.17 36.84 o 7 4 0 409.30 460.62 36.61 o 8 4 0 276.75 176.95 35.56 o 9 4 0 336.47 360.71 49.80 o 10 4 0 984.23 770.09 60.05 o -9 5 0 1046.69 942.72 57.06 o -8 5 0 1939.04 1882.02 57.43 o -7 5 0 1338.82 1332.86 47.40 o -6 5 0 366.14 426.84 33.14 o -5 5 0 54.68 62.49 25.36 o -4 5 0 292.41 346.83 23.71 o -3 5 0 1059.35 1067.77 25.79 o -2 5 0 6372.77 6180.74 46.04 o -1 5 0 200.08 149.34 11.51 o 0 5 0 2136.71 1442.86 21.28 o 1 5 0 12391.53 9403.90 51.85 o 2 5 0 22030.81 22113.65 83.29 o 3 5 0 3027.28 3406.47 38.63 o 4 5 0 283.80 369.96 23.99 o 5 5 0 581.33 731.72 31.68 o 6 5 0 23.22 31.51 29.73 o 7 5 0 185.02 137.15 31.90 o 8 5 0 346.82 332.75 39.94 o 9 5 0 725.97 780.72 54.77 o -9 6 0 18.11 0.96 190.16 o -8 6 0 115.99 125.77 42.26 o -7 6 0 769.33 789.99 43.65 o -6 6 0 155.66 137.15 26.24 o -5 6 0 817.40 1020.88 34.16 o -4 6 0 6174.72 6699.59 60.43 o -3 6 0 8103.67 8074.44 61.77 o -2 6 0 6211.33 5123.45 45.56 o -1 6 0 243.64 185.17 14.20 o 0 6 0 161.58 146.86 13.58 o 1 6 0 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0 10 0 1781.70 1714.72 39.01 o 1 10 0 60.39 66.16 23.82 o 2 10 0 129.83 106.58 19.98 o 3 10 0 1810.95 1810.92 43.34 o 4 10 0 734.45 756.02 38.50 o 5 10 0 6.23 0.71 143.32 o 6 10 0 310.02 289.66 35.96 o 7 10 0 234.82 221.06 40.88 o 8 10 0 39.26 59.70 49.18 o -7 11 0 62.57 52.65 47.29 o -6 11 0 486.40 404.01 41.45 o -5 11 0 623.02 632.70 42.91 o -4 11 0 3.75 0.73 147.66 o -3 11 0 588.09 463.90 33.45 o -2 11 0 1348.06 1103.84 39.76 o -1 11 0 2161.31 2248.43 48.29 o 0 11 0 592.08 597.35 32.98 o 1 11 0 7.47 0.60 122.18 o 2 11 0 43.48 38.12 28.76 o 3 11 0 62.10 42.64 30.26 o 4 11 0 1054.84 1061.13 42.30 o 5 11 0 569.53 654.66 42.34 o 6 11 0 48.33 60.30 41.12 o 7 11 0 117.89 122.93 48.83 o -6 12 0 113.95 45.52 46.20 o -5 12 0 4.77 41.32 38.62 o -4 12 0 0.65 0.82 161.99 o -3 12 0 38.32 0.75 151.18 o -2 12 0 258.09 301.04 33.57 o -1 12 0 362.40 411.20 35.11 o 0 12 0 714.16 716.65 38.85 o 1 12 0 155.19 156.90 32.85 o 2 12 0 1306.73 1379.74 46.34 o 3 12 0 1016.78 1073.60 42.54 o 4 12 0 807.54 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