#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/57/2015756.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_2015756_Fobs loop_ _publ_author_name 'Lu, Wen-Jie' 'Zhu, Yi-Min' 'Zhong, Kai-Long' _publ_section_title ; Poly[diaqua(\m-4,4'-bipyridine)tetrakis(\m-ferrocenecarboxylato)bis(ferrocenecarboxylato)trimanganese(II)] ; _journal_coeditor_code SF3022 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m4 _journal_page_last m6 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.308 _cell_angle_beta 83.418 _cell_angle_gamma 66.000 _cell_length_a 10.9891 _cell_length_b 11.4986 _cell_length_c 14.8928 _exptl_crystal_F_000 879.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sf3022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.38 _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 1 0 0 1216.81 1270.70 24.44 o 2 0 0 160.46 138.42 8.71 o 3 0 0 8372.22 8623.80 149.69 o 4 0 0 2542.66 2609.47 75.75 o 5 0 0 779.04 730.40 30.92 o 6 0 0 5399.77 5330.01 107.07 o 7 0 0 200.80 186.05 18.74 o 8 0 0 1449.69 1385.78 45.53 o 9 0 0 309.84 419.63 53.01 o 10 0 0 473.28 533.15 61.05 o 11 0 0 1036.48 1066.54 82.04 o -11 1 0 174.08 103.64 41.85 o -10 1 0 34.67 12.33 28.65 o -9 1 0 28.18 20.13 29.64 o -8 1 0 389.25 408.59 51.54 o -7 1 0 929.46 1013.90 64.43 o -6 1 0 1008.50 900.52 31.03 o -5 1 0 3621.46 3520.73 73.39 o -4 1 0 4248.51 4001.31 78.42 o -3 1 0 32.31 42.44 7.09 o -2 1 0 5.16 -2.83 5.22 o -1 1 0 528.88 452.83 12.49 o 0 1 0 8523.69 8661.44 207.33 o 1 1 0 925.89 818.44 23.96 o 2 1 0 1018.16 1016.31 23.58 o 3 1 0 28.25 26.16 7.89 o 4 1 0 497.95 595.31 22.46 o 5 1 0 6903.01 6670.09 130.39 o 6 1 0 3854.29 3767.75 154.41 o 7 1 0 204.06 225.37 21.02 o 8 1 0 1494.40 1446.99 47.94 o 9 1 0 2394.82 2433.31 161.37 o 10 1 0 34.25 58.29 34.05 o 11 1 0 764.67 834.67 75.72 o 12 1 0 454.58 487.74 65.04 o -11 2 0 3.63 -28.41 31.85 o -10 2 0 629.40 672.13 69.03 o -9 2 0 504.13 525.23 61.54 o -8 2 0 507.05 652.00 62.40 o -7 2 0 1703.93 1681.54 85.47 o -6 2 0 24.39 31.48 25.71 o -5 2 0 1265.45 1310.18 34.56 o -4 2 0 9524.12 9776.14 171.66 o -3 2 0 1287.40 1212.19 28.39 o -2 2 0 4588.00 4576.55 83.52 o -1 2 0 2239.69 2367.20 45.56 o 0 2 0 531.46 497.01 18.04 o 2 2 0 950.66 961.49 17.64 o 3 2 0 640.81 648.38 21.26 o 4 2 0 3599.93 3549.14 72.08 o 5 2 0 7068.42 7449.27 138.39 o 6 2 0 4251.79 4263.69 201.87 o 7 2 0 2259.64 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755.07 711.16 28.99 o 5 7 0 2259.73 2071.80 52.94 o 6 7 0 1124.71 1047.34 54.64 o 7 7 0 1169.07 1015.07 38.58 o 8 7 0 2555.12 2376.55 66.79 o 9 7 0 26.71 16.98 15.53 o 10 7 0 33.40 10.60 19.02 o 11 7 0 6.13 2.66 15.80 o 12 7 0 343.78 322.98 34.74 o -6 8 0 393.78 508.48 64.12 o -5 8 0 289.28 262.62 48.66 o -4 8 0 120.12 125.05 37.31 o -3 8 0 2.73 33.81 25.03 o -2 8 0 378.73 407.73 45.65 o -1 8 0 27.14 9.08 21.78 o 0 8 0 241.45 245.50 20.48 o 1 8 0 37.93 35.19 13.67 o 2 8 0 166.29 170.09 25.28 o 3 8 0 433.44 426.02 36.39 o 4 8 0 735.49 711.83 31.31 o 5 8 0 3.38 -12.50 10.96 o 6 8 0 743.34 743.81 30.84 o 7 8 0 188.77 178.25 20.03 o 8 8 0 25.41 2.18 13.26 o 9 8 0 112.35 120.86 21.05 o 10 8 0 138.17 142.43 23.98 o 11 8 0 25.86 24.87 23.38 o 12 8 0 301.65 401.17 53.51 o -5 9 0 6.85 -6.50 30.19 o -4 9 0 102.56 133.82 39.52 o -3 9 0 149.29 153.03 37.86 o -2 9 0 297.78 324.65 42.95 o -1 9 0 1349.63 1251.23 68.78 o 0 9 0 290.72 249.67 37.80 o 1 9 0 378.95 383.61 25.83 o 2 9 0 5.69 2.33 17.61 o 3 9 0 506.47 429.02 37.24 o 4 9 0 2494.19 2325.66 66.15 o 5 9 0 261.84 268.54 23.76 o 6 9 0 596.66 569.08 29.39 o 7 9 0 1389.73 1256.14 72.65 o 8 9 0 2673.35 2645.68 113.64 o 9 9 0 3.39 -25.84 26.72 o 10 9 0 66.18 90.50 33.75 o 11 9 0 61.84 69.52 32.27 o 12 9 0 8.29 15.95 27.43 o -4 10 0 398.57 314.89 54.79 o -3 10 0 95.11 44.79 33.32 o -2 10 0 104.94 67.68 33.13 o -1 10 0 1.28 -15.59 23.32 o 0 10 0 1263.07 1230.74 69.52 o 1 10 0 13.98 -15.34 21.41 o 2 10 0 781.82 796.28 35.91 o 3 10 0 252.51 214.45 32.64 o 4 10 0 168.40 189.99 22.84 o 5 10 0 114.28 97.92 24.67 o 6 10 0 88.81 89.09 27.80 o 7 10 0 85.25 46.20 25.34 o 8 10 0 1279.81 1241.78 75.66 o 9 10 0 204.41 235.86 42.15 o 10 10 0 18.55 -27.55 23.75 o 11 10 0 118.84 104.19 38.23 o -2 11 0 296.86 409.26 53.63 o -1 11 0 0.41 -37.09 24.73 o 0 11 0 1292.49 1317.50 76.51 o 1 11 0 206.75 323.06 42.83 o 2 11 0 77.03 71.97 30.50 o 3 11 0 236.75 233.52 35.36 o 4 11 0 637.89 619.85 35.30 o 5 11 0 2259.74 2140.91 87.28 o 6 11 0 79.91 58.90 28.16 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