#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215017.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_2215017_Fobs loop_ _publ_author_name 'Jiang, Gang-Biao' 'Zeng, Xin-Nian' 'Fang, Yu-Sheng' 'Zeng, Ming-Hua' 'Ng, Seik Weng' _publ_section_title ; Bis(\m-3,5-di-2-pyridyl-1,2,4-triazolato-\k^4^N^1^,N^5^:N^2^,N^3^)bis[(methanol-\kO)(thiocyanato-\kN)iron(II)] ; _journal_coeditor_code BT2467 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2319 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.885 _cell_angle_gamma 90.000 _cell_length_a 11.5051 _cell_length_b 14.2910 _cell_length_c 9.7794 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file bt2467Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.35 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 4075.38 4074.05 183.76 o 3 0 0 24.80 4.47 8.47 o 4 0 0 22.55 30.56 5.82 o 5 0 0 139.86 145.94 10.64 o 6 0 0 4427.69 4589.91 101.87 o 7 0 0 2110.03 2068.07 51.97 o 8 0 0 2326.01 2311.16 67.16 o 9 0 0 583.28 584.16 33.54 o 10 0 0 5090.92 4868.37 182.35 o 11 0 0 312.97 322.67 36.06 o 12 0 0 519.55 589.84 50.08 o 13 0 0 822.99 870.01 62.13 o 1 1 0 852.67 999.15 25.41 o 2 1 0 327.92 420.75 10.14 o 3 1 0 20.61 15.25 3.07 o 4 1 0 1132.67 1171.14 22.07 o 5 1 0 48.22 39.78 3.94 o 6 1 0 1877.90 1939.52 35.84 o 7 1 0 1.35 4.03 3.65 o 8 1 0 68.32 83.91 7.80 o 9 1 0 98.31 103.59 9.19 o 10 1 0 150.24 163.03 21.90 o 11 1 0 40.43 52.90 14.76 o 12 1 0 25.03 32.07 13.01 o 13 1 0 55.06 74.94 17.20 o 1 2 0 8.09 2.59 2.64 o 2 2 0 2198.08 2317.51 46.46 o 3 2 0 3112.95 3470.83 59.98 o 4 2 0 2223.22 2344.00 43.00 o 5 2 0 609.99 614.84 16.06 o 6 2 0 610.04 500.60 18.15 o 7 2 0 3185.23 2990.42 120.45 o 8 2 0 0.78 -3.12 4.04 o 9 2 0 576.75 545.52 28.48 o 10 2 0 2160.61 2081.78 54.60 o 11 2 0 59.99 68.67 15.54 o 12 2 0 327.23 325.72 27.33 o 13 2 0 559.51 651.04 38.16 o 1 3 0 1961.67 2252.65 45.89 o 2 3 0 7738.89 9104.45 190.16 o 3 3 0 434.29 461.71 12.35 o 4 3 0 51.47 64.00 10.03 o 5 3 0 2268.95 2233.01 42.46 o 6 3 0 0.16 0.12 2.99 o 7 3 0 964.09 991.66 24.25 o 8 3 0 3006.21 2841.32 65.84 o 9 3 0 286.81 295.72 17.41 o 10 3 0 41.20 47.33 9.92 o 11 3 0 803.90 789.25 39.33 o 12 3 0 1116.78 1140.42 56.59 o 13 3 0 15.82 24.85 20.10 o 0 4 0 3023.67 4105.59 145.21 o 1 4 0 1538.45 1729.75 55.71 o 2 4 0 2947.73 3318.15 109.65 o 3 4 0 4570.05 4847.57 95.24 o 4 4 0 4158.69 4406.02 88.46 o 5 4 0 1.73 -0.56 3.79 o 6 4 0 2777.60 2711.16 60.79 o 7 4 0 2760.52 2586.95 60.01 o 8 4 0 1094.16 1087.54 33.04 o 9 4 0 1070.25 1052.58 33.84 o 10 4 0 614.23 609.26 28.11 o 11 4 0 86.53 93.97 13.19 o 12 4 0 825.75 850.35 42.29 o 13 4 0 126.58 139.59 28.76 o 1 5 0 1042.62 1256.65 28.76 o 2 5 0 6642.31 7992.79 155.68 o 3 5 0 2110.83 2659.19 70.07 o 4 5 0 2.52 12.60 5.25 o 5 5 0 6425.97 6792.77 134.62 o 6 5 0 15.79 3.98 6.49 o 7 5 0 403.55 397.15 17.97 o 8 5 0 3366.92 3161.98 72.76 o 9 5 0 807.17 739.36 35.27 o 10 5 0 333.56 309.35 19.15 o 11 5 0 204.67 196.03 17.20 o 12 5 0 451.79 425.00 24.86 o 13 5 0 118.31 149.29 17.95 o 0 6 0 208.36 226.74 16.62 o 1 6 0 58.86 45.03 4.87 o 2 6 0 7331.86 8542.29 166.83 o 3 6 0 772.63 875.34 29.63 o 4 6 0 5051.47 5300.92 116.90 o 5 6 0 1105.26 1269.10 33.63 o 6 6 0 330.66 293.33 28.23 o 7 6 0 146.62 117.13 17.55 o 8 6 0 1115.42 989.00 31.89 o 9 6 0 66.47 59.05 9.43 o 10 6 0 7.70 7.45 8.05 o 11 6 0 1570.84 1461.22 45.27 o 12 6 0 409.16 358.86 23.28 o 13 6 0 573.96 576.66 29.96 o 1 7 0 4039.14 4329.54 117.71 o 2 7 0 2103.75 2234.92 49.11 o 3 7 0 979.08 1123.74 27.69 o 4 7 0 6345.46 6739.50 147.17 o 5 7 0 2205.09 2122.70 63.02 o 6 7 0 1146.94 1145.65 33.32 o 7 7 0 54.29 57.05 15.94 o 8 7 0 84.49 84.65 11.24 o 9 7 0 322.75 305.81 19.84 o 10 7 0 119.59 127.48 23.11 o 11 7 0 263.63 261.29 19.50 o 12 7 0 364.28 379.63 24.21 o 13 7 0 14.06 18.37 41.05 o 0 8 0 561.76 543.05 30.08 o 1 8 0 1082.43 1059.66 33.30 o 2 8 0 824.78 916.22 24.53 o 3 8 0 144.53 143.14 15.60 o 4 8 0 139.29 124.37 11.30 o 5 8 0 64.36 88.14 12.22 o 6 8 0 830.72 787.22 33.88 o 7 8 0 952.24 972.92 31.69 o 8 8 0 159.35 164.41 14.33 o 9 8 0 1455.34 1436.17 49.83 o 10 8 0 13.47 17.02 8.96 o 11 8 0 14.92 27.06 10.28 o 12 8 0 298.61 252.65 20.91 o 1 9 0 1017.81 1119.04 29.54 o 2 9 0 2893.50 3082.58 67.11 o 3 9 0 390.42 368.62 19.76 o 4 9 0 5644.57 5696.65 173.51 o 5 9 0 546.82 616.38 28.75 o 6 9 0 1826.88 1848.13 60.58 o 7 9 0 1160.83 1021.38 42.39 o 8 9 0 1734.20 1719.46 60.74 o 9 9 0 893.25 859.31 29.58 o 10 9 0 35.84 39.60 10.17 o 11 9 0 4.19 13.50 10.47 o 12 9 0 146.69 141.98 25.34 o 0 10 0 6.69 3.74 5.41 o 1 10 0 52.76 80.13 9.06 o 2 10 0 165.21 159.10 13.80 o 3 10 0 78.80 90.31 11.70 o 4 10 0 0.59 -9.33 15.09 o 5 10 0 77.95 76.27 13.20 o 6 10 0 135.43 119.63 15.96 o 7 10 0 40.04 46.84 13.83 o 8 10 0 26.06 6.42 11.69 o 9 10 0 8.18 15.88 11.32 o 10 10 0 20.00 40.14 12.96 o 11 10 0 8.53 20.05 25.75 o 1 11 0 3495.13 3443.13 188.82 o 2 11 0 1704.16 1864.81 74.91 o 3 11 0 1845.03 1919.42 59.80 o 4 11 0 905.93 884.17 50.72 o 5 11 0 1742.74 1623.92 55.44 o 6 11 0 2344.18 2191.29 70.80 o 7 11 0 762.53 786.88 38.69 o 8 11 0 387.33 362.52 27.89 o 9 11 0 561.16 558.56 30.74 o 10 11 0 55.26 73.87 15.27 o 11 11 0 1147.23 1185.24 133.94 o 0 12 0 1936.06 1836.48 56.14 o 1 12 0 122.95 121.90 10.76 o 2 12 0 59.42 80.77 11.88 o 3 12 0 110.94 121.53 12.66 o 4 12 0 2057.84 2008.39 64.39 o 5 12 0 752.86 710.03 34.20 o 6 12 0 16.24 36.95 13.16 o 7 12 0 43.14 52.24 15.69 o 8 12 0 213.08 187.49 20.48 o 9 12 0 38.82 46.02 13.85 o 10 12 0 16.40 21.14 13.86 o 1 13 0 228.98 228.21 14.14 o 2 13 0 1302.39 1299.78 46.38 o 3 13 0 136.77 143.94 16.12 o 4 13 0 1361.37 1341.83 49.41 o 5 13 0 527.49 510.40 40.01 o 6 13 0 39.30 42.77 21.56 o 7 13 0 0.63 -10.12 12.82 o 8 13 0 55.94 37.81 13.84 o 9 13 0 513.45 522.04 45.91 o 10 13 0 29.13 51.56 26.01 o 1 14 0 2056.03 2075.77 88.63 o 2 14 0 125.26 132.25 13.95 o 3 14 0 639.06 612.58 30.72 o 4 14 0 410.26 393.59 32.48 o 5 14 0 255.94 210.35 21.60 o 6 14 0 90.63 75.47 17.38 o 7 14 0 13.47 1.61 11.73 o 8 14 0 209.97 245.64 23.62 o 9 14 0 376.37 399.86 46.41 o 1 15 0 82.34 87.03 31.87 o 2 15 0 852.25 828.07 75.97 o 3 15 0 184.30 205.93 29.28 o 4 15 0 95.17 77.76 22.08 o 5 15 0 1810.40 1774.47 94.42 o 6 15 0 42.84 56.24 30.64 o 7 15 0 0.28 5.91 16.64 o 0 16 0 1232.61 1258.10 104.97 o 1 16 0 394.91 368.64 40.49 o 2 16 0 101.88 92.64 38.41 o 3 16 0 100.02 99.51 40.48 o 4 16 0 293.16 317.52 31.95 o 5 16 0 1.10 6.28 15.15 o 6 16 0 375.09 428.53 46.51 o 1 17 0 132.05 143.58 31.26 o 2 17 0 478.03 467.98 71.41 o 3 17 0 261.02 229.61 56.20 o 4 17 0 200.79 144.46 50.04 o 5 17 0 472.44 514.48 49.94 o 0 18 0 1819.12 1799.09 139.38 o 1 18 0 151.29 110.15 43.07 o -14 1 1 413.24 450.25 34.00 o -13 1 1 97.65 119.62 31.77 o -12 1 1 1222.43 1165.93 69.08 o -11 1 1 553.69 571.10 32.14 o -10 1 1 3023.90 2969.04 70.64 o -9 1 1 2682.78 2462.99 84.06 o -8 1 1 1089.43 1079.27 26.72 o -7 1 1 631.72 523.54 16.04 o -6 1 1 177.48 139.84 7.73 o -5 1 1 2866.69 2781.55 50.98 o -4 1 1 2408.43 2436.36 44.11 o -3 1 1 90.40 83.30 10.12 o -2 1 1 15785.33 17068.39 409.63 o -1 1 1 1301.16 1192.29 48.24 o 0 1 1 8511.52 10314.82 213.02 o 1 1 1 23705.55 25285.05 552.73 o 2 1 1 5948.03 6425.94 131.24 o 3 1 1 5915.08 6124.77 96.68 o 4 1 1 1319.10 1188.88 23.96 o 5 1 1 1608.01 1527.91 33.64 o 6 1 1 3761.40 3695.82 59.84 o 7 1 1 2459.32 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