#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013600.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_2013600_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Mu\~noz, Juan Carlos' 'Soto, Andr\'es' 'Garland, Mar\'ia Teresa' 'Baggio, Ricardo' _publ_section_title ; Three yttrium crotonate complexes with diimines ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m416 _journal_page_last m420 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.832 _cell_angle_beta 72.329 _cell_angle_gamma 77.810 _cell_length_a 10.6924 _cell_length_b 10.9060 _cell_length_c 11.8528 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file ga1033IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' (2) in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.51 _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 27990.53 29101.39 141.77 o 2 0 0 1066.56 992.29 22.76 o 3 0 0 224.70 235.96 19.59 o 4 0 0 1147.72 1060.74 35.22 o 5 0 0 1469.45 1440.76 45.54 o 6 0 0 1548.74 1552.81 51.90 o 7 0 0 667.14 652.04 43.91 o 8 0 0 307.22 312.98 70.53 o 9 0 0 67.22 110.21 60.61 o 10 0 0 276.92 339.43 88.16 o 11 0 0 52.14 20.94 76.04 o 12 0 0 8.07 -4.41 83.76 o 13 0 0 7.39 40.78 139.96 o -12 1 0 6.37 17.63 96.98 o -11 1 0 33.29 42.98 79.35 o -10 1 0 70.24 111.31 73.84 o -9 1 0 115.03 98.08 60.61 o -8 1 0 128.42 134.52 38.92 o -7 1 0 496.69 418.69 39.75 o -6 1 0 785.87 776.41 43.68 o -5 1 0 184.67 227.11 29.33 o -4 1 0 426.94 392.38 28.52 o -3 1 0 200.25 273.03 22.76 o -2 1 0 24.01 46.94 12.64 o -1 1 0 550.77 597.27 18.99 o 0 1 0 2367.58 2501.67 37.47 o 1 1 0 640.59 836.46 22.04 o 2 1 0 27.06 37.78 10.58 o 3 1 0 59.79 105.21 16.14 o 4 1 0 534.58 554.33 26.68 o 5 1 0 248.72 225.30 25.28 o 6 1 0 624.36 590.81 35.42 o 7 1 0 223.61 275.93 35.22 o 8 1 0 211.16 177.43 58.41 o 9 1 0 52.15 77.14 58.41 o 10 1 0 104.39 138.86 66.12 o 11 1 0 17.97 39.67 72.74 o 12 1 0 9.17 22.04 85.96 o 13 1 0 5.65 -11.02 136.66 o -12 2 0 0.39 -4.41 102.49 o -11 2 0 1.46 38.57 84.86 o -10 2 0 8.41 -7.71 76.04 o -9 2 0 9.66 8.82 60.61 o -8 2 0 70.83 43.21 35.19 o -7 2 0 78.81 60.47 30.94 o -6 2 0 73.61 75.67 26.90 o -5 2 0 173.23 175.13 28.05 o -4 2 0 820.60 835.57 38.10 o -3 2 0 1.98 26.27 16.10 o -2 2 0 52.99 64.77 16.91 o -1 2 0 869.09 906.43 28.05 o 1 2 0 593.39 599.52 27.55 o 2 2 0 3600.40 3750.95 49.72 o 3 2 0 571.92 550.32 24.89 o 4 2 0 443.63 446.30 26.74 o 5 2 0 119.20 143.25 24.36 o 6 2 0 165.91 148.41 26.19 o 7 2 0 59.04 55.96 27.49 o 8 2 0 37.41 66.12 51.80 o 9 2 0 1.08 -7.71 45.18 o 10 2 0 9.17 7.71 58.41 o 11 2 0 12.00 27.55 69.43 o 12 2 0 0.02 9.92 83.76 o 13 2 0 0.17 15.43 125.63 o -12 3 0 4.45 14.33 125.63 o -11 3 0 14.36 -2.20 87.06 o -10 3 0 41.46 -11.02 71.63 o -9 3 0 32.20 38.57 63.92 o -8 3 0 121.92 132.98 40.71 o -7 3 0 39.34 80.45 32.54 o -6 3 0 353.77 421.10 39.45 o -5 3 0 1206.47 1202.61 51.78 o -4 3 0 1363.75 1300.31 48.93 o -3 3 0 1383.07 1424.00 46.91 o -2 3 0 596.23 562.88 30.98 o -1 3 0 248.86 275.84 24.32 o 0 3 0 13003.81 13214.11 341.64 o 1 3 0 556.63 498.13 34.16 o 2 3 0 490.34 493.72 34.16 o 3 3 0 336.38 373.87 25.40 o 4 3 0 1031.21 1033.77 37.31 o 5 3 0 2718.39 2759.31 58.76 o 6 3 0 1075.81 1018.26 54.00 o 7 3 0 35.59 39.00 27.92 o 8 3 0 6.88 42.98 49.59 o 9 3 0 13.81 8.82 48.49 o 10 3 0 212.84 227.02 72.74 o 11 3 0 93.41 69.43 72.74 o 12 3 0 21.53 -7.71 83.76 o 13 3 0 4.12 -2.20 122.33 o -11 4 0 24.56 -4.41 98.08 o -10 4 0 70.23 79.35 84.86 o -9 4 0 85.05 92.57 76.04 o -8 4 0 45.30 79.82 39.67 o -7 4 0 336.82 344.45 45.01 o -6 4 0 814.00 793.47 52.43 o -5 4 0 926.39 914.91 50.20 o -4 4 0 2012.75 1992.65 62.76 o -3 4 0 2438.26 2454.57 64.90 o -2 4 0 2351.34 2309.75 58.05 o -1 4 0 1572.95 1574.01 46.32 o 0 4 0 5934.72 5862.60 196.72 o 1 4 0 6385.14 6250.28 79.87 o 2 4 0 1928.90 1877.91 67.23 o 3 4 0 3368.38 3112.21 80.45 o 4 4 0 2789.16 2938.99 63.50 o 5 4 0 1044.57 1072.50 44.09 o 6 4 0 963.09 954.14 44.99 o 7 4 0 321.59 297.31 38.10 o 8 4 0 160.73 192.86 61.72 o 9 4 0 157.91 251.27 70.53 o 10 4 0 342.56 429.80 87.06 o 11 4 0 135.65 164.21 76.04 o 12 4 0 46.78 113.51 84.86 o -11 5 0 3.79 11.02 120.12 o -10 5 0 4.09 46.29 90.37 o -9 5 0 23.83 4.41 77.14 o -8 5 0 1.59 -0.15 37.49 o -7 5 0 3.32 8.02 32.37 o -6 5 0 157.10 166.20 37.92 o -5 5 0 97.32 88.58 35.27 o -4 5 0 199.52 192.31 34.38 o -3 5 0 855.79 794.50 47.03 o -2 5 0 202.86 182.40 28.37 o -1 5 0 308.10 242.67 30.27 o 0 5 0 1211.11 1309.02 47.52 o 1 5 0 680.45 725.01 44.63 o 2 5 0 39.07 26.45 26.45 o 3 5 0 1037.55 1037.04 57.31 o 4 5 0 1308.10 1360.20 56.20 o 5 5 0 26.70 29.48 23.76 o 6 5 0 24.74 18.68 25.25 o 7 5 0 59.19 56.20 44.08 o 8 5 0 2.10 20.94 48.49 o 9 5 0 9.96 27.55 59.51 o 10 5 0 10.25 6.61 63.92 o 11 5 0 26.20 19.84 72.74 o 12 5 0 20.37 -12.12 80.45 o -10 6 0 4.03 -34.16 100.29 o -9 6 0 9.40 36.37 85.96 o -8 6 0 29.96 56.41 45.05 o -7 6 0 68.29 79.56 39.88 o -6 6 0 262.50 274.02 45.27 o -5 6 0 134.11 170.69 40.64 o -4 6 0 105.78 81.71 31.74 o -3 6 0 191.58 179.64 34.83 o -2 6 0 41.43 85.23 29.03 o -1 6 0 13.89 18.18 24.16 o 0 6 0 172.82 163.11 27.76 o 1 6 0 4.58 7.13 20.38 o 2 6 0 4.60 -5.51 25.35 o 3 6 0 84.39 92.57 36.37 o 4 6 0 63.57 79.35 36.37 o 5 6 0 193.08 202.44 34.05 o 6 6 0 178.31 227.62 37.74 o 7 6 0 93.82 158.70 55.10 o 8 6 0 116.74 102.49 56.20 o 9 6 0 6.01 8.82 54.00 o 10 6 0 35.19 77.14 72.74 o 11 6 0 9.09 3.31 78.25 o 12 6 0 0.41 -2.20 90.37 o -10 7 0 16.08 -3.31 135.55 o -9 7 0 20.34 29.76 101.39 o -8 7 0 10.46 1.65 48.88 o -7 7 0 4.28 17.90 40.78 o -6 7 0 44.68 81.40 41.54 o -5 7 0 349.71 317.67 46.07 o -4 7 0 444.62 448.36 47.06 o -3 7 0 402.28 430.68 44.23 o -2 7 0 523.74 488.62 36.68 o -1 7 0 369.09 345.27 38.52 o 0 7 0 327.43 302.76 39.35 o 1 7 0 597.90 522.37 58.41 o 2 7 0 1062.02 962.10 69.43 o 3 7 0 965.51 859.60 65.02 o 4 7 0 613.83 676.66 63.92 o 5 7 0 362.89 391.22 42.82 o 6 7 0 410.68 424.61 45.90 o 7 7 0 367.67 350.45 67.23 o 8 7 0 58.63 80.45 56.20 o 9 7 0 4.89 16.53 56.20 o 10 7 0 40.31 71.63 70.53 o 11 7 0 45.08 66.12 81.55 o 12 7 0 16.93 -12.12 122.33 o -9 8 0 28.55 23.14 116.82 o -8 8 0 13.40 27.47 53.75 o -7 8 0 30.54 47.57 46.46 o -6 8 0 155.25 171.21 48.07 o -5 8 0 295.63 306.66 49.26 o -4 8 0 646.08 610.54 84.86 o -3 8 0 582.73 615.06 45.62 o -2 8 0 236.28 209.94 41.69 o -1 8 0 419.95 390.13 42.46 o 0 8 0 249.89 230.34 39.07 o 1 8 0 389.70 343.84 55.10 o 2 8 0 316.94 270.00 52.90 o 3 8 0 400.19 342.74 54.00 o 4 8 0 518.44 456.25 62.82 o 5 8 0 204.55 235.84 57.31 o 6 8 0 243.55 213.28 43.64 o 7 8 0 513.68 470.58 78.25 o 8 8 0 378.64 422.09 82.65 o 9 8 0 354.07 378.01 79.35 o 10 8 0 130.41 125.63 78.25 o 11 8 0 37.28 23.14 88.16 o -8 9 0 0.88 -16.53 110.21 o -7 9 0 4.73 7.71 79.35 o -6 9 0 7.49 -25.35 69.43 o -5 9 0 2.70 11.24 37.25 o -4 9 0 3.93 -8.86 33.73 o -3 9 0 68.34 65.49 39.21 o -2 9 0 18.98 65.57 37.38 o -1 9 0 2.28 25.33 33.73 o 0 9 0 61.77 66.37 34.36 o 1 9 0 234.57 203.88 54.00 o 2 9 0 9.50 11.02 41.88 o 3 9 0 10.13 -13.22 37.47 o 4 9 0 0.86 33.06 47.39 o 5 9 0 1.97 37.47 51.80 o 6 9 0 11.05 15.20 41.10 o 7 9 0 76.19 84.86 61.72 o 8 9 0 25.21 38.57 65.02 o 9 9 0 3.80 -9.92 61.72 o 10 9 0 40.69 -17.63 77.14 o -7 10 0 14.71 46.65 64.76 o -6 10 0 26.94 47.72 50.38 o -5 10 0 37.19 35.90 42.02 o -4 10 0 38.80 -13.06 44.22 o -3 10 0 39.04 39.00 40.95 o -2 10 0 27.38 42.43 42.86 o -1 10 0 98.59 80.37 38.66 o 0 10 0 160.55 141.06 56.20 o 1 10 0 192.98 208.29 60.61 o 2 10 0 346.03 413.27 76.04 o 3 10 0 287.36 193.96 61.72 o 4 10 0 212.58 235.84 68.33 o 5 10 0 130.62 113.51 66.12 o 6 10 0 53.54 38.57 61.72 o 7 10 0 34.07 46.29 68.33 o 8 10 0 17.69 52.90 72.74 o 9 10 0 8.12 -41.88 73.84 o -5 11 0 31.28 3.56 56.61 o -4 11 0 63.20 65.71 58.05 o -3 11 0 76.09 58.16 51.27 o -2 11 0 77.52 66.42 46.68 o -1 11 0 97.13 119.02 65.02 o 0 11 0 168.40 167.51 63.92 o 1 11 0 344.74 370.29 69.43 o 2 11 0 121.13 212.70 71.63 o 3 11 0 18.65 31.96 57.31 o 4 11 0 74.12 144.37 70.53 o 5 11 0 124.37 184.04 78.25 o 6 11 0 124.98 159.80 82.65 o 7 11 0 166.01 162.00 84.86 o 8 11 0 85.87 108.00 87.06 o -3 12 0 27.66 35.01 63.78 o -2 12 0 34.39 11.02 71.63 o -1 12 0 31.92 -3.31 59.51 o 0 12 0 94.61 134.45 68.33 o 1 12 0 230.42 180.74 76.04 o 2 12 0 139.96 187.35 78.25 o 3 12 0 40.03 94.78 72.74 o 4 12 0 22.51 2.20 66.12 o 5 12 0 33.30 11.02 84.86 o 6 12 0 69.44 67.23 90.37 o 7 12 0 93.60 78.25 94.78 o -1 13 0 2.16 -37.47 81.55 o 0 13 0 0.06 0.00 78.25 o 1 13 0 4.58 -23.14 70.53 o 2 13 0 2.03 15.43 72.74 o 3 13 0 0.11 -42.98 80.45 o 4 13 0 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