#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225724.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_2225724_Fobs loop_ _publ_author_name 'Ama, Tomoharu' 'Yonemura, Toshiaki' 'Morita, Shogo' 'Yamaguchi, Masanori' _publ_section_title ; Pentaaquatri-\m~3~-hydroxido-tris(iminodiacetato)-\m~3~-oxido-tetrahedro-calcium(II)tricobalt(III) 2.54-hydrate ; _journal_coeditor_code SJ2753 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m483 _journal_page_last m484 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.876 _cell_angle_beta 100.923 _cell_angle_gamma 104.581 _cell_length_a 10.4743 _cell_length_b 11.3031 _cell_length_c 12.5880 _exptl_crystal_F_000 830.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj2753Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Co3-ida3-Ca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.30 _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 14616.13 14112.72 159.80 o 3 0 0 3003.49 3011.07 124.50 o 4 0 0 2261.11 2647.97 136.74 o 5 0 0 2619.26 2429.14 157.29 o 6 0 0 63.93 154.55 131.27 o 7 0 0 704.71 660.08 93.89 o 8 0 0 416.53 179.15 165.05 o 9 0 0 3618.07 3414.94 238.94 o 10 0 0 171.94 191.50 83.29 o 11 0 0 1037.86 1369.34 155.97 o 12 0 0 45.24 65.04 142.42 o 13 0 0 774.44 732.55 109.85 o -13 1 0 42.07 129.09 208.11 o -12 1 0 52.41 -202.76 202.76 o -11 1 0 208.87 -30.71 196.96 o -10 1 0 2738.40 2624.90 240.14 o -9 1 0 56.00 61.76 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316.98 79.68 o 9 3 0 362.12 202.32 195.98 o 10 3 0 116.90 61.43 136.85 o 11 3 0 3002.93 3387.62 276.97 o 12 3 0 559.55 398.74 105.15 o -13 4 0 28.35 179.91 234.24 o -12 4 0 110.51 127.34 100.67 o -11 4 0 115.06 194.67 188.11 o -10 4 0 1212.33 1285.51 149.96 o -9 4 0 508.54 451.64 86.57 o -8 4 0 1994.38 1987.23 220.24 o -7 4 0 236.19 363.87 71.05 o -6 4 0 5304.31 5889.45 229.10 o -5 4 0 1010.67 1010.83 104.38 o -4 4 0 7057.39 6437.71 200.35 o -3 4 0 17997.74 15126.18 250.63 o -2 4 0 4836.50 4615.96 158.71 o -1 4 0 1511.54 1163.53 121.65 o 0 4 0 9082.29 9218.85 137.40 o 1 4 0 5276.89 4915.34 164.61 o 2 4 0 0.95 -103.95 107.77 o 3 4 0 598.65 727.96 91.38 o 4 4 0 2702.84 2967.46 170.84 o 5 4 0 14216.75 14555.95 333.48 o 6 4 0 2033.31 2423.57 206.58 o 7 4 0 41.56 -143.41 170.62 o 8 4 0 93.02 -42.19 174.99 o 9 4 0 128.51 235.00 179.47 o 10 4 0 2766.47 2741.09 259.70 o 11 4 0 1.57 0.00 211.50 o -13 5 0 155.00 -1.31 240.68 o -12 5 0 94.04 176.09 186.47 o -11 5 0 3.22 124.39 193.47 o -10 5 0 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57.29 13.33 218.82 o -12 8 0 269.51 38.47 240.25 o -11 8 0 5.04 -162.53 193.25 o -10 8 0 339.77 475.69 91.92 o -9 8 0 980.44 1120.46 150.07 o -8 8 0 52.58 34.32 178.71 o -7 8 0 91.61 98.92 183.63 o -6 8 0 64.02 117.83 170.62 o -5 8 0 2074.39 2436.79 211.17 o -4 8 0 701.25 903.71 127.45 o -3 8 0 22.06 210.30 164.83 o -2 8 0 2148.53 1795.30 196.53 o -1 8 0 189.18 180.57 74.00 o 0 8 0 395.61 461.73 52.71 o 1 8 0 1137.88 1144.95 136.08 o 2 8 0 5462.72 5540.77 275.44 o 3 8 0 1.21 253.69 171.17 o 4 8 0 527.66 658.99 83.40 o 5 8 0 1462.58 1265.62 150.07 o 6 8 0 2534.75 2656.71 257.95 o 7 8 0 44.91 -88.21 200.79 o 8 8 0 31.13 -37.05 216.20 o 9 8 0 185.57 -159.69 225.05 o -11 9 0 5.10 245.82 207.13 o -10 9 0 32.35 -90.28 215.33 o -9 9 0 1639.89 1856.83 227.24 o -8 9 0 1387.62 1233.81 134.55 o -7 9 0 1098.42 1229.55 155.97 o -6 9 0 28.86 -24.92 190.41 o -5 9 0 2600.02 2603.48 216.09 o -4 9 0 1807.01 1873.23 210.30 o -3 9 0 327.97 301.68 80.77 o -2 9 0 104.58 8.53 174.56 o -1 9 0 795.81 879.67 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