#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012465.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_2012465_Fobs loop_ _publ_author_name 'Yang, De-Xi' 'Li, Shu-An' 'Li, Dong-Feng' 'Tang, Wen-Xia' _publ_section_title ; A novel binucleating macrocyclic ligand with two alcohol pendants ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o11 _journal_page_last o13 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.244 _cell_angle_gamma 90.000 _cell_length_a 10.1786 _cell_length_b 7.9330 _cell_length_c 23.7760 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ta1341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LDF in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 1256.56 1453.52 69.41 o 4 0 0 17431.58 17606.92 242.15 o 6 0 0 8801.18 8670.51 239.68 o 8 0 0 828.07 871.43 61.39 o 10 0 0 2712.22 2608.12 95.01 o 12 0 0 53.28 -99.94 99.94 o 1 1 0 1856.51 1928.96 92.67 o 3 1 0 6.25 -9.85 23.75 o 4 1 0 12157.00 12851.91 555.09 o 5 1 0 4.11 -8.22 25.19 o 6 1 0 4994.14 4494.40 221.17 o 7 1 0 11.19 7.30 35.88 o 8 1 0 5408.31 5238.69 180.24 o 9 1 0 128.76 216.51 48.10 o 10 1 0 8.49 84.15 54.20 o 11 1 0 31.54 -22.79 137.27 o 12 1 0 572.18 626.66 72.42 o 0 2 0 52687.82 48566.02 291.20 o 1 2 0 201.94 215.23 42.88 o 2 2 0 2431.14 2571.42 119.69 o 3 2 0 5800.45 5651.50 155.78 o 4 2 0 7508.43 7084.66 194.34 o 5 2 0 305.63 301.68 39.48 o 6 2 0 6773.27 6193.18 241.22 o 7 2 0 1865.50 1785.74 83.29 o 8 2 0 997.31 999.14 65.40 o 9 2 0 357.29 201.74 71.87 o 10 2 0 1355.89 1221.85 86.06 o 11 2 0 142.51 180.76 89.77 o 1 3 0 9793.62 9288.96 425.69 o 2 3 0 25967.18 25239.73 318.96 o 3 3 0 2921.20 2567.41 164.11 o 4 3 0 3527.10 3182.81 149.61 o 5 3 0 4234.22 3947.20 194.65 o 6 3 0 3970.95 3782.78 179.53 o 7 3 0 1515.00 1476.65 83.29 o 8 3 0 3289.53 3127.28 190.64 o 9 3 0 433.94 473.50 74.65 o 10 3 0 203.36 183.54 83.29 o 11 3 0 22.47 -93.78 93.78 o 0 4 0 11142.82 10193.12 226.73 o 1 4 0 4798.01 4723.55 226.73 o 2 4 0 6535.87 6873.66 217.47 o 3 4 0 4403.69 4075.83 202.36 o 4 4 0 8386.51 7873.11 284.41 o 5 4 0 37.33 91.00 51.51 o 6 4 0 3141.28 2770.69 139.43 o 7 4 0 1355.54 1314.40 70.33 o 8 4 0 1267.14 1168.18 76.81 o 9 4 0 410.55 365.54 80.51 o 10 4 0 554.88 700.85 90.69 o 1 5 0 3150.22 2954.96 254.64 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4736.58 205.75 o -3 3 1 1041.21 1123.14 59.84 o -2 3 1 358.32 415.51 34.24 o -1 3 1 17510.44 16342.82 1004.07 o 0 3 1 1176.36 1118.55 41.48 o 1 3 1 5017.93 5093.24 104.04 o 2 3 1 273.26 285.64 31.46 o 3 3 1 9690.40 9315.21 226.73 o 4 3 1 3049.35 3171.39 146.52 o 5 3 1 1299.97 1233.88 48.12 o 6 3 1 434.79 359.06 51.51 o 7 3 1 0.92 -32.39 57.68 o 8 3 1 366.47 306.93 66.63 o 9 3 1 113.65 123.39 73.72 o 10 3 1 173.38 218.71 82.67 o 11 3 1 31.38 -12.34 93.47 o -10 4 1 293.33 274.23 91.00 o -9 4 1 1631.39 1595.72 87.61 o -8 4 1 72.78 55.52 72.80 o -7 4 1 1419.23 1345.55 78.66 o -6 4 1 1142.02 986.18 63.24 o -5 4 1 2537.70 2547.66 148.68 o -4 4 1 100.61 56.14 50.90 o -3 4 1 8074.35 7377.40 252.64 o -2 4 1 3520.32 3622.38 182.61 o -1 4 1 195.07 151.11 25.01 o 0 4 1 25.02 3.03 23.88 o 1 4 1 7143.37 6825.77 141.68 o 2 4 1 3093.06 3156.59 168.12 o 3 4 1 2522.41 2692.95 128.63 o 4 4 1 8.41 -44.11 48.74 o 5 4 1 971.74 933.13 54.91 o 6 4 1 274.76 309.09 56.76 o 7 4 1 507.63 482.14 65.70 o 8 4 1 90.30 94.08 70.64 o 9 4 1 26.95 69.41 78.97 o 10 4 1 56.47 -23.14 89.15 o -10 5 1 113.70 23.44 97.48 o -9 5 1 1.72 105.19 87.30 o -8 5 1 985.48 885.31 85.45 o -7 5 1 421.37 210.07 77.12 o -6 5 1 18.91 -20.98 69.10 o -5 5 1 2460.83 2410.39 114.44 o -4 5 1 4486.24 4193.36 183.23 o -3 5 1 587.19 470.42 54.91 o -2 5 1 80.57 115.06 48.12 o -1 5 1 4167.50 3743.90 145.75 o 0 5 1 1843.76 1762.55 65.64 o 1 5 1 1166.78 1124.33 47.66 o 2 5 1 764.63 847.99 50.28 o 3 5 1 132.06 202.05 51.82 o 4 5 1 36.95 -31.16 58.92 o 5 5 1 166.97 142.21 63.55 o 6 5 1 292.70 322.35 66.94 o 7 5 1 303.41 331.61 73.72 o 8 5 1 202.14 143.75 79.89 o 9 5 1 236.01 235.67 87.91 o 10 5 1 16.52 151.15 95.32 o -9 6 1 207.53 149.92 98.09 o -8 6 1 20.78 -14.50 90.69 o -7 6 1 267.90 271.15 86.68 o -6 6 1 2577.49 2832.69 151.46 o -5 6 1 775.81 690.67 75.58 o -4 6 1 12.65 -55.52 67.86 o -3 6 1 3196.23 3492.82 158.55 o -2 6 1 2047.42 2168.24 114.13 o -1 6 1 369.78 448.30 38.98 o 0 6 1 3115.01 3238.67 110.72 o 1 6 1 1593.41 1569.93 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