#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223071.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_2223071_Fobs loop_ _publ_author_name 'Zhu, Di' 'Lei, Lei' 'Dai, Xi-Bin' 'Zeng, Qing-Fu' _publ_section_title ; Bis(2-cyclobutyliminomethyl-4,6-dihydroselenophenolato)zinc(II) ; _journal_coeditor_code HB5040 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1076 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.166 _cell_angle_beta 108.216 _cell_angle_gamma 95.716 _cell_length_a 8.0876 _cell_length_b 12.2986 _cell_length_c 12.7956 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.33 _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 36.76 134.56 9.41 o 2 0 0 4164.84 4408.90 100.82 o 3 0 0 945.05 984.11 28.48 o 4 0 0 1204.42 1091.76 33.88 o 5 0 0 370.29 384.22 22.36 o 6 0 0 276.54 375.09 35.76 o 7 0 0 256.63 315.24 46.11 o 8 0 0 15.02 -3.76 47.05 o 9 0 0 247.43 269.13 64.93 o -9 1 0 693.78 813.98 79.99 o -8 1 0 58.82 109.16 48.93 o -7 1 0 43.40 36.13 21.22 o -6 1 0 2298.62 2354.08 66.83 o -5 1 0 9539.76 9613.22 220.81 o -4 1 0 123.91 99.82 11.98 o -3 1 0 2600.79 2503.83 60.95 o -2 1 0 10811.57 13312.54 296.63 o -1 1 0 14571.21 14856.72 488.39 o 0 1 0 269.96 268.19 10.35 o 1 1 0 17458.88 18537.02 608.84 o 2 1 0 51.25 58.34 10.35 o 3 1 0 1941.52 1755.93 67.75 o 4 1 0 1492.19 1296.72 59.28 o 5 1 0 3210.46 3050.77 118.57 o 6 1 0 1336.50 1115.10 69.63 o 7 1 0 4883.96 4876.33 188.20 o 8 1 0 528.01 622.95 66.81 o -9 2 0 294.04 300.18 63.05 o -8 2 0 111.76 124.00 27.85 o -7 2 0 890.07 857.73 41.54 o -6 2 0 649.03 680.93 32.99 o -5 2 0 697.66 719.34 29.94 o -4 2 0 9789.81 9404.48 214.61 o -3 2 0 12397.00 12555.85 282.03 o -2 2 0 1221.04 1509.39 56.46 o 0 2 0 13644.19 11705.27 386.76 o 1 2 0 3541.84 2853.64 69.51 o 2 2 0 3886.90 5182.09 124.43 o 3 2 0 2433.77 2524.73 64.85 o 4 2 0 0.56 8.97 12.23 o 5 2 0 794.87 814.92 55.52 o 6 2 0 81.65 98.81 33.88 o 7 2 0 18.29 28.23 40.46 o 8 2 0 2012.27 1771.93 105.39 o -9 3 0 73.09 73.71 30.77 o -8 3 0 1156.51 1217.87 81.87 o -7 3 0 2.42 10.54 20.36 o -6 3 0 319.13 383.00 29.64 o -5 3 0 500.08 589.25 28.87 o -4 3 0 409.75 447.26 18.89 o -2 3 0 9080.33 10400.07 244.20 o -1 3 0 46552.12 44301.08 658.53 o 0 3 0 994.55 553.36 20.23 o 1 3 0 2376.45 1923.68 50.15 o 2 3 0 18215.02 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3750.48 94.73 o 2 5 0 13278.84 12521.80 297.40 o 3 5 0 1649.78 1658.50 51.03 o 4 5 0 648.68 627.28 34.55 o 5 5 0 120.86 121.39 31.99 o 6 5 0 10.87 23.53 35.76 o 7 5 0 108.76 72.46 47.99 o 8 5 0 4.39 12.23 55.52 o -8 6 0 2.49 -3.51 25.36 o -7 6 0 764.98 774.05 41.42 o -6 6 0 418.64 495.82 28.71 o -5 6 0 1656.55 1790.26 54.39 o -4 6 0 272.18 297.03 14.95 o -3 6 0 779.29 738.01 41.09 o -2 6 0 101.99 174.82 10.15 o -1 6 0 1381.59 1158.85 36.18 o 0 6 0 137.53 144.84 13.17 o 1 6 0 22453.62 22291.81 523.96 o 2 6 0 223.59 229.47 17.86 o 3 6 0 827.76 878.11 39.05 o 4 6 0 19.93 14.29 18.07 o 5 6 0 3927.99 3644.54 142.09 o 6 6 0 186.41 191.03 42.35 o 7 6 0 581.27 588.13 62.11 o -8 7 0 397.40 397.11 44.23 o -7 7 0 286.29 328.41 39.52 o -6 7 0 58.19 53.64 26.35 o -5 7 0 710.31 679.08 35.27 o -4 7 0 7866.51 7636.92 147.64 o -3 7 0 2818.88 2660.56 44.72 o -2 7 0 180.80 227.67 12.20 o -1 7 0 2045.12 1932.58 66.81 o 0 7 0 1857.89 1922.01 54.89 o 1 7 0 19.87 24.04 13.93 o 2 7 0 7.57 15.81 14.62 o 3 7 0 153.53 92.85 18.75 o 4 7 0 1.11 16.30 22.58 o 5 7 0 507.46 497.80 46.11 o 6 7 0 169.75 256.90 45.17 o 7 7 0 7.40 0.94 45.17 o -8 8 0 72.37 56.46 35.76 o -7 8 0 39.17 36.70 31.99 o -6 8 0 5.13 -9.41 26.35 o -5 8 0 150.16 183.50 28.23 o -4 8 0 1017.35 1030.98 40.18 o -3 8 0 390.56 404.67 63.99 o -2 8 0 6269.84 6329.74 151.25 o -1 8 0 2023.27 1925.31 87.51 o 0 8 0 312.08 361.82 55.52 o 1 8 0 6581.36 6460.32 165.15 o 2 8 0 4506.43 4502.51 185.38 o 3 8 0 2436.56 2330.44 70.74 o 4 8 0 412.68 431.02 30.51 o 5 8 0 74.96 63.99 32.94 o 6 8 0 106.31 124.21 42.35 o -7 9 0 1266.10 1360.71 74.34 o -6 9 0 179.42 175.97 33.88 o -5 9 0 1059.42 1146.15 62.11 o -4 9 0 893.93 817.38 38.65 o -3 9 0 725.86 721.92 36.03 o -2 9 0 112.38 104.39 26.35 o -1 9 0 179.03 262.28 21.01 o 0 9 0 549.36 548.61 44.23 o 1 9 0 654.93 681.29 49.87 o 2 9 0 192.17 167.50 38.58 o 3 9 0 434.32 402.42 29.62 o 4 9 0 332.83 365.35 31.42 o 5 9 0 762.87 718.93 58.34 o 6 9 0 119.89 71.52 41.40 o -7 10 0 0.47 18.82 34.82 o -6 10 0 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822.45 70.58 o -2 13 0 955.34 1103.81 91.28 o -1 13 0 142.97 135.51 49.87 o 0 13 0 68.05 84.69 47.99 o 1 13 0 1290.31 1321.18 98.81 o 2 13 0 240.08 303.95 61.17 o 3 13 0 216.22 257.84 64.93 o -3 14 0 0.40 -34.82 54.58 o -2 14 0 118.82 109.16 57.40 o -1 14 0 65.56 0.94 52.70 o 0 14 0 3.42 -2.82 51.76 o 1 14 0 113.22 165.62 60.22 o -1 -14 1 0.32 69.63 54.58 o 0 -14 1 1005.44 1217.67 97.87 o 1 -14 1 59.08 84.69 55.52 o 2 -14 1 115.50 25.41 56.46 o 3 -14 1 0.61 -9.41 56.46 o -3 -13 1 58.71 51.76 57.40 o -2 -13 1 172.66 87.51 54.58 o -1 -13 1 299.45 440.39 58.34 o 0 -13 1 185.01 269.13 52.70 o 1 -13 1 654.62 817.74 67.75 o 2 -13 1 272.66 279.48 55.52 o 3 -13 1 1222.30 1329.65 100.69 o 4 -13 1 3.46 -73.40 48.93 o -4 -12 1 521.11 615.42 70.58 o -3 -12 1 731.35 868.56 74.34 o -2 -12 1 568.99 538.26 61.17 o -1 -12 1 2.79 -36.70 41.40 o 0 -12 1 230.58 265.37 47.05 o 1 -12 1 96.64 106.33 44.23 o 2 -12 1 332.45 377.26 51.76 o 3 -12 1 47.98 -21.68 23.80 o 4 -12 1 307.50 322.67 32.56 o 5 -12 1 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