#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217613.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_2217613_Fobs loop_ _publ_author_name 'Kai, Zhao' 'Yin, Xian-Hong' 'Yu, Feng' 'Jie, Zhu' 'Lin, Cui-Wu' _publ_section_title ; Tris[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]gadolinium(III) methanol hemisolvate 2.5-hydrate ; _journal_coeditor_code OM2208 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m407 _journal_volume 64 _journal_year 2008 _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 107.434 _cell_angle_gamma 90.000 _cell_length_a 15.5217 _cell_length_b 16.5515 _cell_length_c 16.4337 _exptl_crystal_F_000 1748.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file om2208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071229f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.65 _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 32109.58 40561.75 1602.24 o 4 0 0 12990.69 16180.97 402.81 o 6 0 0 4013.66 3130.35 118.52 o 8 0 0 5729.38 7181.32 234.62 o 10 0 0 22364.72 22964.80 495.59 o 12 0 0 15568.63 15403.06 401.15 o 14 0 0 4458.06 4432.78 210.85 o 16 0 0 146.89 127.38 91.10 o 1 1 0 26033.82 18585.45 195.24 o 2 1 0 1136.89 371.49 17.30 o 3 1 0 17715.76 19359.16 212.59 o 4 1 0 1147.95 2020.54 66.47 o 5 1 0 32896.49 30591.72 324.02 o 6 1 0 16383.41 18064.93 258.04 o 7 1 0 22484.88 22899.51 279.03 o 8 1 0 482.04 396.09 32.39 o 9 1 0 15609.04 16453.72 271.86 o 10 1 0 6.34 4.34 34.15 o 11 1 0 2690.55 2448.64 98.77 o 12 1 0 283.83 318.34 56.92 o 13 1 0 4197.20 4040.28 137.46 o 14 1 0 618.39 641.61 78.00 o 15 1 0 4597.73 4575.29 158.06 o 16 1 0 459.28 513.05 80.66 o 17 1 0 2485.67 2534.37 130.25 o 0 2 0 91131.30 86981.26 3853.12 o 1 2 0 60428.71 63262.06 707.34 o 2 2 0 88.73 442.85 21.41 o 3 2 0 5218.28 6208.94 75.83 o 4 2 0 3012.27 2572.83 43.69 o 5 2 0 12.93 46.78 12.40 o 6 2 0 281.51 390.02 21.80 o 7 2 0 9276.74 9104.13 142.85 o 8 2 0 4179.91 4232.78 114.76 o 9 2 0 9050.14 9386.26 186.60 o 10 2 0 11076.99 10527.98 204.60 o 11 2 0 7936.72 7986.78 195.96 o 12 2 0 5573.06 5103.96 147.72 o 13 2 0 7856.08 8545.51 230.34 o 14 2 0 3181.14 3101.09 126.30 o 15 2 0 817.77 944.77 92.40 o 16 2 0 108.22 24.62 62.01 o 17 2 0 5.37 22.29 61.82 o 1 3 0 25.55 50.60 16.07 o 2 3 0 4391.18 4647.74 101.89 o 3 3 0 1700.22 2180.42 40.04 o 4 3 0 35068.44 35337.86 434.30 o 5 3 0 8943.77 9140.83 117.70 o 6 3 0 33905.95 31922.97 430.66 o 7 3 0 5585.50 5465.95 100.01 o 8 3 0 12562.93 11778.94 178.06 o 9 3 0 3340.91 3376.50 89.93 o 10 3 0 776.22 638.49 63.11 o 11 3 0 6.43 0.24 34.68 o 12 3 0 203.36 200.05 69.20 o 13 3 0 703.69 596.12 77.24 o 14 3 0 1596.79 1621.73 107.55 o 15 3 0 1097.81 1093.58 98.90 o 16 3 0 1846.24 1984.89 138.15 o 17 3 0 457.76 529.90 102.48 o 0 4 0 2891.26 2016.60 79.99 o 1 4 0 53792.76 44448.12 481.52 o 2 4 0 6318.58 9563.99 150.97 o 3 4 0 1410.32 2119.35 38.80 o 4 4 0 170.98 126.24 17.58 o 5 4 0 4.58 8.91 14.29 o 6 4 0 2190.95 2713.72 78.77 o 7 4 0 7221.28 7264.59 108.49 o 8 4 0 122.08 98.49 22.48 o 9 4 0 17717.21 16783.51 246.29 o 10 4 0 355.66 422.29 45.83 o 11 4 0 7086.49 6378.80 159.60 o 12 4 0 1217.60 1069.08 83.88 o 13 4 0 10210.10 10732.72 235.82 o 14 4 0 175.07 101.39 57.49 o 15 4 0 1039.37 983.31 97.91 o 16 4 0 59.14 16.49 67.06 o 17 4 0 73.86 1.98 79.45 o 1 5 0 18120.42 18840.54 239.46 o 2 5 0 887.30 629.78 24.17 o 3 5 0 3559.41 3856.78 71.41 o 4 5 0 29731.86 32406.27 369.37 o 5 5 0 3553.76 3548.84 68.71 o 6 5 0 29981.93 31652.71 345.15 o 7 5 0 4267.94 3971.48 77.30 o 8 5 0 15836.25 16720.34 212.75 o 9 5 0 35.56 25.26 30.77 o 10 5 0 429.17 574.36 52.90 o 11 5 0 434.66 372.22 59.95 o 12 5 0 114.81 83.31 53.35 o 13 5 0 57.13 17.34 51.50 o 14 5 0 4871.00 5372.30 218.05 o 15 5 0 14.28 0.19 60.45 o 16 5 0 2916.36 3087.95 164.82 o 17 5 0 222.12 150.11 89.42 o 0 6 0 69701.47 68111.95 1173.65 o 1 6 0 11242.38 12008.35 178.67 o 2 6 0 17231.71 17445.89 224.36 o 3 6 0 13363.92 16766.38 265.94 o 4 6 0 2203.42 1918.77 55.72 o 5 6 0 1840.50 1958.91 57.12 o 6 6 0 130.73 119.71 24.11 o 7 6 0 1692.30 1384.01 48.54 o 8 6 0 5662.75 5774.21 103.36 o 9 6 0 6538.70 6536.90 134.74 o 10 6 0 3894.30 3527.54 108.09 o 11 6 0 2583.48 2586.79 104.17 o 12 6 0 9681.02 9967.78 218.46 o 13 6 0 4153.28 4292.04 170.48 o 14 6 0 430.78 439.85 86.88 o 15 6 0 800.56 746.17 107.95 o 16 6 0 81.91 11.30 76.73 o 1 7 0 30.11 137.25 21.00 o 2 7 0 558.36 535.23 35.13 o 3 7 0 29649.05 33699.96 394.50 o 4 7 0 17611.13 16732.18 220.28 o 5 7 0 21978.08 24186.86 303.48 o 6 7 0 3391.48 2743.18 74.51 o 7 7 0 6915.43 6134.62 121.73 o 8 7 0 5317.87 5715.48 140.49 o 9 7 0 2402.87 2330.91 92.37 o 10 7 0 1539.51 1497.12 82.66 o 11 7 0 0.16 0.02 39.55 o 12 7 0 114.82 68.40 64.41 o 13 7 0 3698.81 3782.87 161.12 o 14 7 0 1890.35 1955.60 147.59 o 15 7 0 2721.58 2623.20 150.88 o 16 7 0 687.14 703.93 109.24 o 0 8 0 14923.05 13043.00 301.61 o 1 8 0 3449.66 4244.46 80.07 o 2 8 0 28777.92 31312.34 414.88 o 3 8 0 586.65 827.29 42.31 o 4 8 0 5927.51 6280.92 117.05 o 5 8 0 2868.81 2968.17 78.91 o 6 8 0 57.87 14.06 25.01 o 7 8 0 1216.41 870.17 54.69 o 8 8 0 2482.20 2433.49 92.67 o 9 8 0 13.32 21.86 38.88 o 10 8 0 10538.67 10807.19 223.87 o 11 8 0 10.86 0.06 45.56 o 12 8 0 6073.05 6020.57 199.87 o 13 8 0 10.06 19.77 62.34 o 14 8 0 2443.29 2466.83 202.85 o 15 8 0 28.99 58.44 71.51 o 16 8 0 7.45 0.37 74.72 o 1 9 0 997.52 1059.80 38.70 o 2 9 0 49.23 86.50 26.00 o 3 9 0 4554.20 4701.27 97.81 o 4 9 0 2821.02 2706.41 85.93 o 5 9 0 17845.58 17038.25 238.29 o 6 9 0 427.97 263.62 39.87 o 7 9 0 9933.31 10020.93 174.23 o 8 9 0 570.70 477.79 59.85 o 9 9 0 2082.49 2229.55 98.65 o 10 9 0 44.98 0.06 45.23 o 11 9 0 378.78 157.29 60.25 o 12 9 0 59.44 15.77 64.01 o 13 9 0 2114.68 2490.97 140.27 o 14 9 0 15.14 0.22 64.57 o 15 9 0 3603.65 3536.45 178.13 o 0 10 0 681.90 554.29 183.30 o 1 10 0 4508.47 4683.16 122.01 o 2 10 0 9214.91 9021.75 157.88 o 3 10 0 46.12 36.53 25.01 o 4 10 0 2910.81 2628.13 77.06 o 5 10 0 37.04 3.07 28.26 o 6 10 0 87.42 56.40 33.67 o 7 10 0 268.63 220.40 41.80 o 8 10 0 5485.46 5243.47 254.15 o 9 10 0 4436.46 4479.32 136.85 o 10 10 0 2467.06 2405.11 109.65 o 11 10 0 3550.22 3679.56 137.45 o 12 10 0 1270.05 1112.92 113.52 o 13 10 0 2048.48 1988.63 139.83 o 14 10 0 821.96 815.30 108.18 o 15 10 0 226.01 320.07 118.60 o 1 11 0 900.52 867.12 65.79 o 2 11 0 4479.38 4724.87 149.53 o 3 11 0 2679.05 2522.29 95.36 o 4 11 0 11963.56 11921.50 227.77 o 5 11 0 3990.22 3700.18 117.27 o 6 11 0 4485.45 4366.32 129.30 o 7 11 0 1009.04 966.66 78.45 o 8 11 0 7312.16 7819.46 224.16 o 9 11 0 84.29 24.27 63.31 o 10 11 0 1081.15 1093.69 90.71 o 11 11 0 1.49 0.08 51.84 o 12 11 0 7.63 0.03 64.05 o 13 11 0 915.05 1068.40 155.99 o 14 11 0 1569.03 1215.78 233.51 o 0 12 0 393.05 208.51 65.97 o 1 12 0 5325.15 5222.57 140.46 o 2 12 0 979.56 862.51 80.01 o 3 12 0 3126.80 3135.87 107.95 o 4 12 0 807.45 710.81 79.73 o 5 12 0 364.25 330.54 57.45 o 6 12 0 34.35 0.45 40.93 o 7 12 0 451.83 410.76 109.47 o 8 12 0 571.20 554.15 118.14 o 9 12 0 5916.21 6188.42 207.30 o 10 12 0 15.21 24.61 67.58 o 11 12 0 5698.10 6285.48 220.74 o 12 12 0 149.73 95.66 98.86 o 13 12 0 1361.13 1104.51 218.40 o 1 13 0 59.89 15.16 44.00 o 2 13 0 6030.30 5703.48 150.46 o 3 13 0 253.32 270.15 58.10 o 4 13 0 6710.16 6904.93 260.83 o 5 13 0 361.21 289.13 58.38 o 6 13 0 4512.04 4381.09 139.81 o 7 13 0 52.20 0.38 55.43 o 8 13 0 3198.95 3398.27 154.19 o 9 13 0 5.74 0.00 61.00 o 10 13 0 302.20 190.76 84.67 o 11 13 0 51.28 19.77 91.12 o 12 13 0 165.01 118.54 102.01 o 13 13 0 200.29 0.11 151.91 o 0 14 0 1562.00 1579.18 136.48 o 1 14 0 5628.08 6121.40 166.58 o 2 14 0 1883.49 1874.35 94.18 o 3 14 0 1359.43 1245.46 88.78 o 4 14 0 366.64 261.47 59.44 o 5 14 0 137.89 56.37 50.24 o 6 14 0 31.26 0.82 48.75 o 7 14 0 617.43 575.99 90.44 o 8 14 0 486.94 450.37 128.72 o 9 14 0 2366.99 2490.14 293.52 o 10 14 0 950.35 1074.81 150.67 o 11 14 0 2393.32 2785.46 196.21 o 12 14 0 232.45 80.90 104.27 o 1 15 0 1261.21 1458.83 100.91 o 2 15 0 3324.83 2987.14 126.61 o 3 15 0 960.87 1039.36 87.48 o 4 15 0 851.76 878.76 100.94 o 5 15 0 4142.39 4116.40 144.05 o 6 15 0 1522.24 1603.22 107.14 o 7 15 0 1886.46 2024.86 137.11 o 8 15 0 712.68 601.77 126.10 o 9 15 0 287.83 264.28 109.55 o 10 15 0 326.31 314.40 113.16 o 11 15 0 68.50 13.46 91.11 o 0 16 0 2631.70 2876.17 172.88 o 1 16 0 108.54 57.60 55.81 o 2 16 0 1538.89 1540.12 101.99 o 3 16 0 41.77 0.15 52.91 o 4 16 0 1554.00 1646.88 106.66 o 5 16 0 7.01 0.06 55.79 o 6 16 0 231.51 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