#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013601.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_2013601_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.264 _cell_angle_gamma 90.000 _cell_length_a 38.1076 _cell_length_b 8.8510 _cell_length_c 25.5386 _exptl_crystal_F_000 2992.00 _reflns_d_resolution_high 0.7529 _[local]_cod_data_source_file ga1033IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' (3) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 710.69 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 12785.74 14810.56 156.79 o 6 0 0 305899.75 362884.88 5655.73 o 8 0 0 5850.79 5614.66 140.96 o 10 0 0 1785.34 1895.72 105.90 o 12 0 0 21574.36 22551.38 321.27 o 14 0 0 37402.45 43540.91 561.22 o 16 0 0 6974.43 6491.87 218.47 o 18 0 0 24786.91 28882.29 634.93 o 20 0 0 400.89 571.88 126.34 o 22 0 0 1424.73 1427.02 171.34 o 24 0 0 547.32 683.47 204.36 o 26 0 0 4072.17 3961.56 316.11 o 28 0 0 772.14 740.12 233.65 o 30 0 0 782.96 596.18 240.12 o 32 0 0 478.83 191.56 226.06 o 34 0 0 918.32 1060.64 338.41 o 36 0 0 715.95 788.26 279.52 o 38 0 0 379.14 426.41 278.61 o 1 1 0 6462.92 5096.46 58.01 o 3 1 0 1738.55 1564.56 46.67 o 5 1 0 391.38 421.55 40.08 o 7 1 0 8209.76 6686.65 199.07 o 9 1 0 1651.84 1435.21 62.77 o 11 1 0 3730.35 3957.76 106.88 o 13 1 0 1454.99 1369.63 81.02 o 15 1 0 14706.82 14889.10 499.09 o 17 1 0 2065.90 1687.45 102.96 o 19 1 0 8494.88 8353.50 239.39 o 21 1 0 8949.05 8009.64 228.77 o 23 1 0 3835.80 3990.21 192.65 o 25 1 0 4610.27 4715.89 249.78 o 27 1 0 2575.90 2503.88 208.24 o 29 1 0 2178.25 2113.05 213.58 o 31 1 0 2027.64 2014.14 219.49 o 33 1 0 1692.29 1612.53 222.59 o 35 1 0 1057.61 1002.72 206.98 o 37 1 0 305.58 283.48 184.04 o 0 2 0 21476.25 24713.64 246.27 o 2 2 0 80612.64 98948.35 477.93 o 4 2 0 53348.21 65005.48 1970.95 o 6 2 0 18209.41 20268.42 715.50 o 8 2 0 18394.39 18807.06 710.78 o 10 2 0 13744.77 14209.78 415.42 o 12 2 0 11229.45 11790.37 332.48 o 14 2 0 2530.47 2309.00 118.93 o 16 2 0 8449.96 9470.68 235.76 o 18 2 0 5861.64 5841.23 190.89 o 20 2 0 2028.92 2238.62 149.60 o 22 2 0 2.48 -1.97 97.14 o 24 2 0 321.23 364.42 119.37 o 26 2 0 32.51 -43.45 108.92 o 28 2 0 70.61 30.16 133.35 o 30 2 0 756.98 892.34 179.04 o 32 2 0 128.27 169.44 157.07 o 34 2 0 496.08 460.85 176.09 o 36 2 0 691.30 895.32 212.18 o 38 2 0 426.24 478.34 212.32 o 1 3 0 2.33 69.56 38.49 o 3 3 0 173.13 149.88 44.41 o 5 3 0 727.29 820.34 61.26 o 7 3 0 1041.17 1092.07 69.72 o 9 3 0 8778.61 8170.26 221.74 o 11 3 0 5795.15 4832.73 263.93 o 13 3 0 2880.57 2469.11 127.07 o 15 3 0 11693.71 10989.37 492.20 o 17 3 0 3474.26 3129.78 157.99 o 19 3 0 4232.45 4167.39 181.13 o 21 3 0 2328.20 2321.33 161.25 o 23 3 0 2122.92 1827.95 162.86 o 25 3 0 585.92 473.88 135.02 o 27 3 0 1236.58 1129.70 160.25 o 29 3 0 629.35 686.61 154.43 o 31 3 0 14.85 -33.70 140.23 o 33 3 0 732.86 565.49 189.79 o 35 3 0 182.94 337.08 176.53 o 37 3 0 167.94 279.37 190.43 o 0 4 0 48620.12 63829.62 603.10 o 2 4 0 4578.14 4642.76 121.94 o 4 4 0 1075.80 1247.65 94.95 o 6 4 0 398.33 615.34 69.78 o 8 4 0 7436.27 8656.38 255.59 o 10 4 0 5961.99 6382.59 145.74 o 12 4 0 519.47 609.93 92.95 o 14 4 0 1875.86 2051.69 136.99 o 16 4 0 7312.75 6925.01 362.47 o 18 4 0 2023.52 2025.32 151.69 o 20 4 0 712.41 833.78 129.35 o 22 4 0 102.59 108.95 112.29 o 24 4 0 185.48 184.71 125.66 o 26 4 0 334.27 343.16 135.88 o 28 4 0 136.66 193.09 134.68 o 30 4 0 85.08 222.64 144.88 o 32 4 0 70.96 209.01 148.92 o 34 4 0 94.08 101.37 166.36 o 36 4 0 24.16 157.45 181.17 o 1 5 0 351.82 515.25 77.58 o 3 5 0 1827.89 1714.53 104.59 o 5 5 0 3127.48 3352.15 129.29 o 7 5 0 17.56 -4.44 61.82 o 9 5 0 1455.84 1512.74 108.50 o 11 5 0 6757.26 6677.36 198.26 o 13 5 0 4693.37 4312.88 177.28 o 15 5 0 73.27 56.64 92.42 o 17 5 0 55.33 29.37 97.56 o 19 5 0 1923.51 1625.84 155.06 o 21 5 0 110.60 222.91 116.09 o 23 5 0 438.04 389.40 134.58 o 25 5 0 54.00 31.25 123.34 o 27 5 0 245.09 187.07 140.41 o 29 5 0 1495.43 1207.18 186.54 o 31 5 0 337.03 242.95 158.79 o 33 5 0 10.91 104.93 153.99 o 35 5 0 50.35 -30.85 221.97 o 0 6 0 3985.51 3928.52 212.76 o 2 6 0 12382.85 13565.74 242.14 o 4 6 0 13737.57 14334.74 285.57 o 6 6 0 7869.12 7970.67 199.02 o 8 6 0 6784.63 7317.73 216.50 o 10 6 0 13036.02 13134.68 370.69 o 12 6 0 4470.06 4587.56 193.35 o 14 6 0 2414.93 2225.82 164.35 o 16 6 0 2294.99 2253.76 170.82 o 18 6 0 43.14 71.05 111.53 o 20 6 0 630.08 544.29 141.31 o 22 6 0 1544.63 1674.10 179.92 o 24 6 0 143.71 20.68 129.20 o 26 6 0 79.17 162.27 142.57 o 28 6 0 25.63 68.19 140.71 o 30 6 0 34.74 -19.61 163.61 o 32 6 0 207.43 400.63 192.77 o 34 6 0 244.77 299.65 263.02 o 1 7 0 844.61 735.35 110.00 o 3 7 0 286.25 295.78 98.86 o 5 7 0 512.71 451.57 104.83 o 7 7 0 2410.32 2365.93 161.72 o 9 7 0 3889.00 3849.50 193.25 o 11 7 0 6946.99 6529.72 250.75 o 13 7 0 3115.59 3045.67 189.82 o 15 7 0 5612.29 5657.34 238.67 o 17 7 0 3379.05 3251.48 202.71 o 19 7 0 2406.24 2353.83 207.83 o 21 7 0 3043.80 2958.01 231.35 o 23 7 0 2150.01 2056.58 221.71 o 25 7 0 1417.46 1542.87 216.69 o 27 7 0 659.52 638.61 194.71 o 29 7 0 1083.57 1217.00 281.98 o 31 7 0 593.37 498.74 391.34 o 0 8 0 10108.70 10391.72 368.56 o 2 8 0 14850.39 15577.28 310.14 o 4 8 0 21402.62 23045.53 399.96 o 6 8 0 14733.10 16014.08 378.81 o 8 8 0 19431.07 20175.98 425.80 o 10 8 0 12699.28 13903.90 369.03 o 12 8 0 2940.85 3290.51 228.63 o 14 8 0 2629.20 2639.82 219.75 o 16 8 0 1049.12 1174.69 192.14 o 18 8 0 232.66 186.96 155.27 o 20 8 0 83.54 191.05 156.52 o 22 8 0 6.53 45.38 203.96 o 24 8 0 388.34 452.28 230.97 o 26 8 0 150.47 -54.52 222.62 o 28 8 0 121.06 154.13 547.81 o 1 9 0 1.67 -56.32 141.79 o 3 9 0 733.16 866.27 190.95 o 5 9 0 1384.75 1438.62 208.51 o 7 9 0 62.07 93.10 157.49 o 9 9 0 171.41 228.23 163.87 o 11 9 0 214.12 345.32 172.45 o 13 9 0 119.07 74.03 188.11 o 15 9 0 758.34 1060.26 251.60 o 17 9 0 2832.03 2804.90 317.22 o 19 9 0 2474.81 2752.07 322.55 o 21 9 0 1802.28 1896.42 313.13 o 23 9 0 1956.43 1903.77 366.74 o 25 9 0 1837.50 1715.48 655.03 o 2 10 0 5564.52 5786.40 521.01 o 4 10 0 4164.84 4387.84 384.22 o 6 10 0 1883.92 2295.13 330.78 o 8 10 0 671.89 774.28 324.17 o 10 10 0 965.61 941.82 285.59 o 12 10 0 1639.06 2069.61 347.51 o 14 10 0 935.55 1086.82 316.63 o 16 10 0 483.83 416.41 271.41 o 18 10 0 193.87 129.00 313.28 o 20 10 0 31.14 0.00 313.28 o 7 11 0 80.06 -78.74 400.39 o 9 11 0 21.96 -65.34 435.57 o 11 11 0 98.40 -5.03 433.90 o -39 1 1 93.82 214.09 179.85 o -37 1 1 837.82 929.32 207.46 o -35 1 1 361.10 383.58 176.17 o -33 1 1 1.89 -23.04 144.68 o -31 1 1 10.52 -65.59 138.43 o -29 1 1 45.17 80.10 136.49 o -27 1 1 12.53 106.22 124.13 o -25 1 1 402.04 522.78 122.44 o -23 1 1 170.13 248.01 104.53 o -21 1 1 654.62 838.12 114.31 o -19 1 1 6057.02 6626.34 166.71 o -17 1 1 43.82 55.08 58.41 o -15 1 1 13647.88 15699.87 228.74 o -13 1 1 59253.42 67130.48 1026.78 o -11 1 1 40179.37 43678.09 933.75 o -9 1 1 28220.17 29650.86 720.28 o -7 1 1 48712.91 55978.75 1598.81 o -5 1 1 18643.79 20662.42 549.62 o -3 1 1 20583.06 24492.20 642.12 o -1 1 1 18030.81 20939.45 131.19 o 1 1 1 31631.38 38309.22 1043.85 o 3 1 1 25890.14 28066.67 929.02 o 5 1 1 50664.58 56891.73 1231.68 o 7 1 1 3822.57 4430.06 126.46 o 9 1 1 223.03 266.80 45.05 o 11 1 1 3986.21 4004.34 106.70 o 13 1 1 9627.07 10849.91 177.02 o 15 1 1 4901.81 4851.63 140.02 o 17 1 1 699.34 786.96 89.25 o 19 1 1 526.22 653.45 107.83 o 21 1 1 29.84 8.73 92.46 o 23 1 1 105.81 138.25 108.94 o 25 1 1 303.51 401.76 142.24 o 27 1 1 509.75 451.57 146.70 o 29 1 1 37.87 91.01 142.90 o 31 1 1 49.61 21.47 150.13 o 33 1 1 366.01 476.50 185.75 o 35 1 1 441.34 595.32 199.55 o 37 1 1 112.85 104.15 180.04 o -38 2 1 49.40 81.22 172.85 o -36 2 1 895.95 869.05 202.35 o -34 2 1 457.39 511.33 182.61 o -32 2 1 974.06 914.62 181.68 o -30 2 1 4582.38 4376.08 259.43 o -28 2 1 1601.87 1527.47 169.65 o -26 2 1 134.60 98.70 114.52 o -24 2 1 990.48 1038.82 138.10 o -22 2 1 2504.20 2329.98 157.11 o -20 2 1 1313.60 1176.97 123.36 o -18 2 1 979.48 1152.56 114.90 o -16 2 1 5764.50 5079.16 168.30 o -14 2 1 2314.66 2305.01 115.33 o -12 2 1 11405.41 11456.60 226.26 o -10 2 1 4000.86 3399.12 108.60 o -8 2 1 11630.92 10407.43 300.56 o -6 2 1 3044.60 2978.48 85.36 o -4 2 1 10845.35 10779.96 146.90 o -2 2 1 4785.82 6212.76 96.41 o 0 2 1 77127.92 77674.78 365.43 o 2 2 1 23974.78 25887.17 815.02 o 4 2 1 33392.19 35446.96 901.69 o 6 2 1 2811.29 2155.74 70.99 o 8 2 1 2799.20 2314.08 75.40 o 10 2 1 13406.83 12427.37 288.18 o 12 2 1 26384.29 24903.15 809.14 o 14 2 1 32540.67 32323.66 1177.61 o 16 2 1 16300.60 14946.12 343.17 o 18 2 1 6024.46 5502.36 193.40 o 20 2 1 4797.66 4156.17 204.33 o 22 2 1 1789.91 1768.05 157.35 o 24 2 1 1482.04 1646.32 162.38 o 26 2 1 2030.25 1991.64 171.55 o 28 2 1 1867.81 1668.17 200.44 o 30 2 1 1280.40 1020.74 191.06 o 32 2 1 1543.33 1254.73 208.45 o 34 2 1 159.53 169.82 170.26 o 36 2 1 8.99 43.17 171.09 o 38 2 1 13.01 -20.91 330.87 o -39 3 1 703.38 1063.80 544.46 o -37 3 1 554.33 623.93 198.01 o -35 3 1 129.33 110.39 164.85 o -33 3 1 140.59 117.70 158.81 o -31 3 1 8.49 17.60 136.81 o -29 3 1 17.39 11.04 124.40 o -27 3 1 104.69 141.71 120.38 o -25 3 1 130.58 48.64 112.90 o -23 3 1 541.09 565.85 124.28 o -21 3 1 1010.54 977.91 126.01 o -19 3 1 6467.36 6316.63 369.23 o -17 3 1 10959.86 10944.76 387.56 o -15 3 1 9958.44 10571.40 271.31 o -13 3 1 3988.67 3915.58 143.68 o -11 3 1 11021.77 11111.70 444.68 o -9 3 1 17983.87 17675.92 425.06 o -7 3 1 36508.12 40704.50 519.15 o -5 3 1 45952.52 51478.37 626.52 o -3 3 1 62146.17 69519.77 435.45 o -1 3 1 49944.71 59338.82 345.22 o 1 3 1 68376.38 78754.51 672.62 o 3 3 1 66746.05 76696.16 864.65 o 5 3 1 2809.74 2630.33 86.53 o 7 3 1 9649.03 9373.56 296.69 o 9 3 1 12704.31 12241.24 447.58 o 11 3 1 1294.35 1182.17 100.35 o 13 3 1 6564.63 7102.39 392.93 o 15 3 1 5314.03 4738.39 259.70 o 17 3 1 1553.34 1784.64 137.89 o 19 3 1 856.33 940.87 124.88 o 21 3 1 25.81 2.77 91.80 o 23 3 1 5291.83 5607.41 229.05 o 25 3 1 216.36 50.57 119.43 o 27 3 1 363.31 314.73 138.36 o 29 3 1 923.90 936.82 164.30 o 31 3 1 590.21 618.80 177.71 o 33 3 1 769.97 946.15 202.66 o 35 3 1 998.57 1116.44 227.54 o 37 3 1 804.14 921.87 304.64 o -38 4 1 963.34 868.94 379.45 o -36 4 1 1050.94 933.98 215.80 o -34 4 1 1983.43 1796.74 227.94 o -32 4 1 2452.24 2253.03 214.46 o -30 4 1 2379.39 2382.56 198.67 o -28 4 1 3149.06 2793.94 204.98 o -26 4 1 14641.61 13522.24 545.43 o -24 4 1 14475.93 13372.38 353.66 o -22 4 1 9751.65 8784.00 377.30 o -20 4 1 6511.22 5910.86 327.89 o -18 4 1 17988.02 16068.23 512.38 o -16 4 1 8222.91 7249.17 304.43 o -14 4 1 544.78 517.12 94.35 o -12 4 1 1208.22 1143.02 106.07 o -10 4 1 2288.03 2169.31 102.77 o -8 4 1 14872.76 14266.63 370.93 o -6 4 1 788.27 995.41 80.32 o -4 4 1 79.87 134.00 53.87 o -2 4 1 2114.93 2455.87 97.72 o 0 4 1 31247.02 34177.53 401.23 o 2 4 1 12564.77 12474.88 185.25 o 4 4 1 22355.39 20649.60 270.05 o 6 4 1 10901.94 9740.20 202.63 o 8 4 1 19315.08 18412.52 615.88 o 10 4 1 30525.65 28968.66 507.79 o 12 4 1 8662.12 7607.17 261.70 o 14 4 1 12664.22 11240.74 329.58 o 16 4 1 38903.13 36534.59 1140.78 o 18 4 1 29587.49 26008.59 2094.77 o 20 4 1 6221.01 5508.10 218.40 o 22 4 1 19190.84 17407.26 961.81 o 24 4 1 9117.35 8066.40 539.47 o 26 4 1 3882.53 3794.14 220.13 o 28 4 1 3937.21 3434.73 224.92 o 30 4 1 1397.93 1263.82 189.98 o 32 4 1 1366.92 1163.67 209.55 o 34 4 1 838.23 593.69 191.03 o 36 4 1 517.53 515.21 270.42 o -37 5 1 14.77 61.64 230.60 o -35 5 1 17.25 110.73 171.11 o -33 5 1 61.29 98.17 148.07 o -31 5 1 792.67 872.36 174.36 o -29 5 1 43.90 47.45 136.86 o -27 5 1 352.16 356.86 143.04 o -25 5 1 14.02 -88.05 120.08 o -23 5 1 902.22 921.11 150.05 o -21 5 1 2014.32 2134.81 172.77 o -19 5 1 1832.98 1803.02 158.24 o -17 5 1 1535.12 1711.62 148.47 o -15 5 1 2987.45 3022.89 169.31 o -13 5 1 548.83 654.13 107.87 o -11 5 1 6331.19 6421.89 192.63 o -9 5 1 20894.12 22991.23 380.12 o -7 5 1 26221.28 27581.50 514.56 o -5 5 1 18571.67 17885.44 249.88 o -3 5 1 27363.95 30208.05 319.83 o -1 5 1 54494.23 63198.98 464.05 o 1 5 1 21064.04 22734.26 274.70 o 3 5 1 6905.56 6746.99 173.83 o 5 5 1 7374.64 7753.18 174.73 o 7 5 1 6414.85 6780.36 168.96 o 9 5 1 2974.97 2799.53 143.22 o 11 5 1 6987.62 6707.04 333.69 o 13 5 1 749.76 793.84 113.03 o 15 5 1 1044.21 959.46 127.18 o 17 5 1 895.25 704.46 126.78 o 19 5 1 990.59 1045.27 140.62 o 21 5 1 24.22 15.71 110.81 o 23 5 1 43.05 -34.21 116.43 o 25 5 1 1840.15 2047.33 195.43 o 27 5 1 1766.12 1728.12 196.39 o 29 5 1 421.51 429.51 159.26 o 31 5 1 727.88 877.17 184.64 o 33 5 1 673.75 796.71 207.69 o 35 5 1 100.98 100.52 288.15 o -34 6 1 725.54 931.52 270.40 o -32 6 1 582.10 548.88 177.98 o -30 6 1 589.77 517.12 171.85 o -28 6 1 1407.91 1484.16 197.31 o -26 6 1 2935.02 2627.67 214.57 o -24 6 1 3472.93 3069.67 213.33 o -22 6 1 6763.14 6255.10 257.98 o -20 6 1 10725.12 9848.68 500.13 o -18 6 1 555.79 703.59 135.44 o -16 6 1 285.19 326.42 115.76 o -14 6 1 3383.79 3483.15 177.58 o -12 6 1 59.54 55.77 95.21 o -10 6 1 106.51 103.08 95.96 o -8 6 1 175.18 259.31 86.54 o -6 6 1 259.06 299.37 85.85 o -4 6 1 2.88 -15.35 72.01 o -2 6 1 17.86 41.04 71.08 o 0 6 1 231.22 256.22 78.08 o 2 6 1 716.36 747.39 97.59 o 4 6 1 3904.03 3767.19 152.02 o 6 6 1 5840.77 5829.57 178.04 o 8 6 1 2873.17 2792.01 185.46 o 10 6 1 2060.93 2237.45 152.94 o 12 6 1 5729.71 5216.11 222.46 o 14 6 1 2915.69 2981.62 190.54 o 16 6 1 1973.05 1858.10 163.60 o 18 6 1 6308.31 5959.50 411.88 o 20 6 1 7190.33 6265.27 308.54 o 22 6 1 2382.36 2002.59 187.37 o 24 6 1 1499.81 1330.60 198.34 o 26 6 1 1623.49 1637.22 215.83 o 28 6 1 416.93 401.06 178.70 o 30 6 1 459.24 622.81 199.73 o 32 6 1 508.18 411.41 376.09 o -31 7 1 59.37 10.81 168.35 o -29 7 1 213.99 236.34 177.82 o -27 7 1 4.58 -39.06 161.37 o -25 7 1 97.51 184.92 157.71 o -23 7 1 68.14 22.48 146.26 o -21 7 1 630.94 730.37 155.10 o -19 7 1 888.08 1392.66 169.30 o -17 7 1 1048.23 1198.59 162.43 o -15 7 1 976.40 865.84 142.79 o -13 7 1 1386.08 1646.08 159.71 o -11 7 1 2883.93 2985.27 180.90 o -9 7 1 2087.19 2099.33 163.47 o -7 7 1 5860.39 6438.26 223.28 o -5 7 1 7489.47 7741.98 215.93 o -3 7 1 3592.67 3609.08 186.11 o -1 7 1 1379.20 1513.75 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