#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223663.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_2223663_Fobs loop_ _publ_author_name 'Hu, Xilan' 'Xu, Xingyou' 'Wang, Daqi' 'Zhang, Yu' _publ_section_title ; Bis(5,5-diphenylhydantoinato-\kN^3^)(ethylenediamine)zinc(II) ; _journal_coeditor_code BX2240 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1426 _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 109.114 _cell_angle_beta 109.462 _cell_angle_gamma 93.302 _cell_length_a 9.7020 _cell_length_b 13.0520 _cell_length_c 13.2930 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bx2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071126a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.23 _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 7798.55 6985.10 138.81 o 2 0 0 3117.55 3155.11 41.66 o 3 0 0 3149.25 3224.62 43.10 o 4 0 0 761.69 715.93 11.87 o 5 0 0 1754.85 1761.20 25.92 o 6 0 0 3329.55 3344.59 43.49 o 7 0 0 360.09 370.37 14.48 o 8 0 0 127.37 128.88 10.41 o 9 0 0 895.87 932.71 27.80 o 10 0 0 163.31 162.98 12.69 o -10 1 0 197.77 202.49 14.21 o -9 1 0 75.25 70.68 9.31 o -8 1 0 184.18 170.47 11.35 o -7 1 0 537.28 580.04 9.47 o -6 1 0 373.96 389.56 9.83 o -5 1 0 205.31 208.52 8.06 o -4 1 0 879.19 966.16 21.71 o -3 1 0 2929.95 2922.25 57.12 o -2 1 0 272.71 236.51 6.57 o -1 1 0 754.46 779.12 16.22 o 0 1 0 6659.52 6128.56 111.49 o 1 1 0 1814.19 1750.06 32.37 o 2 1 0 260.34 309.77 5.23 o 3 1 0 618.80 643.42 10.90 o 4 1 0 44.80 54.65 2.70 o 5 1 0 213.88 186.89 4.63 o 6 1 0 815.09 860.93 22.81 o 7 1 0 722.19 771.86 22.39 o 8 1 0 74.11 87.75 9.08 o 9 1 0 489.16 469.73 18.74 o 10 1 0 39.53 42.49 8.64 o -10 2 0 45.26 31.51 8.26 o -9 2 0 5.46 -3.49 5.34 o -8 2 0 531.03 480.36 17.76 o -6 2 0 99.29 88.61 6.45 o -5 2 0 9.97 7.07 3.09 o -4 2 0 395.44 455.50 12.79 o -3 2 0 691.44 689.92 16.51 o -2 2 0 5116.25 5646.82 107.48 o -1 2 0 519.56 491.09 7.73 o 0 2 0 2921.75 2887.54 32.60 o 1 2 0 205.85 249.13 6.64 o 2 2 0 200.14 218.51 6.70 o 3 2 0 46.16 60.79 4.32 o 4 2 0 1015.15 1055.34 15.80 o 5 2 0 91.24 81.62 6.73 o 6 2 0 70.85 57.85 6.28 o 7 2 0 24.18 21.22 5.57 o 8 2 0 256.94 242.79 13.11 o 9 2 0 150.49 123.65 10.77 o 10 2 0 57.37 58.54 9.54 o -10 3 0 2.12 -4.26 6.09 o -9 3 0 171.04 156.49 11.85 o -8 3 0 939.47 966.01 17.42 o -7 3 0 97.78 94.03 7.99 o -6 3 0 11.82 8.08 3.94 o -5 3 0 430.95 471.01 14.36 o -4 3 0 142.46 109.37 6.37 o -3 3 0 3634.73 4228.00 82.52 o -2 3 0 2820.12 2822.15 38.22 o -1 3 0 16175.58 15219.77 505.55 o 0 3 0 84.90 82.64 2.19 o 1 3 0 13922.66 13375.74 235.25 o 2 3 0 85.45 92.11 4.70 o 3 3 0 1.41 4.45 2.40 o 4 3 0 690.63 670.68 17.36 o 5 3 0 22.41 27.32 4.65 o 6 3 0 74.52 60.50 6.47 o 7 3 0 403.57 357.80 14.48 o 8 3 0 2.93 -0.86 4.97 o 9 3 0 18.09 21.58 6.97 o 10 3 0 33.03 36.04 8.39 o -10 4 0 121.82 133.10 13.02 o -9 4 0 369.63 388.88 11.00 o -8 4 0 493.41 491.69 11.89 o -7 4 0 1139.34 1110.15 28.95 o -6 4 0 1800.74 1844.31 41.82 o -5 4 0 767.69 820.90 21.93 o -4 4 0 6144.65 6471.19 125.39 o -3 4 0 160.47 210.35 8.43 o -2 4 0 1588.62 1549.23 22.67 o -1 4 0 6287.77 6198.45 122.20 o 0 4 0 10998.72 11217.19 122.55 o 1 4 0 9127.73 8958.88 90.92 o 2 4 0 3115.81 3230.75 77.43 o 3 4 0 1823.41 1698.97 35.06 o 4 4 0 1189.81 1068.82 24.96 o 5 4 0 1259.43 1261.40 29.53 o 6 4 0 488.28 463.93 15.88 o 7 4 0 559.98 540.19 18.55 o 8 4 0 3.00 -6.89 4.59 o 9 4 0 165.16 157.70 12.23 o -9 5 0 727.37 757.65 16.54 o -8 5 0 672.58 662.03 14.48 o -7 5 0 458.68 459.99 17.05 o -6 5 0 1543.55 1523.38 36.65 o -5 5 0 2628.02 2752.30 58.50 o -4 5 0 966.35 1008.72 25.27 o -3 5 0 723.12 631.95 11.84 o -2 5 0 468.59 445.54 8.96 o -1 5 0 864.44 970.27 12.48 o 0 5 0 1868.54 1777.96 21.35 o 1 5 0 2068.16 1928.70 21.16 o 2 5 0 537.22 617.76 18.76 o 3 5 0 231.13 187.67 8.45 o 4 5 0 509.73 487.37 14.96 o 5 5 0 467.77 445.84 15.07 o 6 5 0 572.54 584.79 18.74 o 7 5 0 154.42 167.09 10.89 o 8 5 0 2.09 -7.60 5.45 o 9 5 0 39.95 38.31 8.10 o -10 6 0 11.53 12.75 5.55 o -9 6 0 30.05 40.12 5.93 o -8 6 0 178.39 186.78 8.36 o -7 6 0 24.83 17.49 5.86 o -6 6 0 11.95 12.79 5.66 o -5 6 0 761.17 766.03 22.08 o -4 6 0 23.04 22.02 4.49 o -3 6 0 389.52 355.26 8.61 o -2 6 0 17.53 32.03 3.01 o -1 6 0 310.10 353.39 5.95 o 0 6 0 4830.73 4944.44 68.77 o 1 6 0 2779.48 2908.27 28.16 o 2 6 0 473.41 504.11 9.33 o 3 6 0 289.08 243.85 10.25 o 4 6 0 1355.16 1288.38 30.22 o 5 6 0 35.60 37.77 5.95 o 6 6 0 868.25 822.43 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144.90 158.52 11.37 o 7 8 0 13.06 12.51 5.36 o -9 9 0 459.99 512.79 14.98 o -8 9 0 380.35 471.26 13.83 o -7 9 0 537.92 517.29 13.67 o -6 9 0 537.11 520.74 17.49 o -4 9 0 1324.03 1394.98 24.53 o -3 9 0 533.67 496.01 16.99 o -2 9 0 1456.70 1407.80 18.55 o -1 9 0 777.79 761.70 14.24 o 0 9 0 126.67 117.01 4.38 o 1 9 0 572.45 553.66 11.78 o 2 9 0 1178.16 1181.32 21.84 o 3 9 0 50.92 64.51 9.36 o 4 9 0 766.62 715.96 22.17 o 5 9 0 521.76 510.30 14.45 o 6 9 0 322.49 332.77 12.44 o 7 9 0 353.75 334.21 12.86 o -9 10 0 103.53 121.39 9.13 o -8 10 0 3.11 -5.93 4.99 o -7 10 0 5.96 -2.31 4.94 o -6 10 0 27.24 24.47 5.06 o -5 10 0 212.94 199.39 6.89 o -4 10 0 351.64 339.47 11.32 o -3 10 0 19.26 17.75 4.87 o -2 10 0 19.20 12.77 2.94 o -1 10 0 413.90 415.33 11.76 o 0 10 0 330.69 332.68 7.17 o 1 10 0 57.14 42.66 7.01 o 2 10 0 55.15 62.25 7.89 o 3 10 0 109.93 97.43 9.39 o 4 10 0 328.96 313.29 15.07 o 5 10 0 363.19 372.65 14.22 o 6 10 0 131.37 137.83 11.35 o -8 11 0 0.09 -6.35 5.80 o -7 11 0 133.40 132.48 8.41 o -6 11 0 2.14 -5.81 9.85 o -5 11 0 7.12 6.91 3.57 o -4 11 0 11.72 11.86 3.84 o -3 11 0 183.87 180.61 7.79 o -2 11 0 121.99 104.44 5.27 o -1 11 0 1.24 -0.63 2.68 o 0 11 0 27.75 29.40 6.68 o 1 11 0 4.65 2.96 5.93 o 2 11 0 0.09 0.35 6.05 o 3 11 0 177.39 140.95 11.29 o 4 11 0 3.90 -4.68 5.89 o 5 11 0 0.08 3.28 6.87 o -7 12 0 158.31 157.72 12.64 o -6 12 0 112.09 115.17 8.68 o -5 12 0 46.81 35.71 4.85 o -4 12 0 132.74 131.09 8.53 o -3 12 0 64.91 72.81 5.05 o -2 12 0 149.32 134.10 5.92 o -1 12 0 42.78 39.12 4.01 o 0 12 0 28.62 37.06 7.49 o 1 12 0 8.55 6.55 6.53 o 2 12 0 274.35 264.49 14.42 o 3 12 0 20.43 26.92 8.33 o 4 12 0 17.84 16.84 7.49 o -6 13 0 228.83 254.47 10.83 o -5 13 0 279.07 279.95 9.07 o -4 13 0 723.75 738.04 14.12 o -3 13 0 351.82 378.19 9.63 o -2 13 0 323.34 332.68 8.74 o -1 13 0 148.16 152.28 12.29 o 0 13 0 312.22 340.09 16.86 o 1 13 0 114.54 128.95 12.27 o 2 13 0 286.90 283.80 15.78 o 3 13 0 93.75 127.36 12.00 o -5 14 0 85.89 85.59 6.47 o -4 14 0 102.29 104.63 6.41 o -3 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572.24 11.71 o 7 -4 1 33.16 33.64 4.23 o 8 -4 1 272.10 306.81 9.34 o 10 -4 1 27.74 31.26 8.60 o -9 -3 1 28.63 22.71 6.49 o -8 -3 1 265.85 256.52 12.58 o -7 -3 1 1250.32 1281.52 31.10 o -6 -3 1 739.40 741.28 20.14 o -5 -3 1 1034.84 898.57 34.28 o -4 -3 1 1139.18 1064.84 15.88 o -3 -3 1 114.41 111.36 3.18 o -2 -3 1 79.86 104.22 2.69 o -1 -3 1 687.95 620.58 12.69 o 0 -3 1 49.25 63.60 5.49 o 1 -3 1 5545.41 5652.22 65.11 o 2 -3 1 3265.55 3242.62 41.82 o 3 -3 1 153.41 115.23 3.79 o 4 -3 1 22.29 14.98 2.12 o 5 -3 1 656.70 681.88 12.11 o 6 -3 1 337.47 322.90 11.01 o 7 -3 1 205.69 228.11 8.21 o 8 -3 1 403.20 455.19 17.89 o 9 -3 1 860.50 880.53 27.88 o 10 -3 1 97.62 100.04 11.18 o -9 -2 1 54.92 46.58 7.85 o -8 -2 1 34.85 39.63 6.53 o -7 -2 1 739.18 707.85 20.49 o -6 -2 1 300.18 286.49 11.12 o -5 -2 1 122.54 117.90 4.06 o -4 -2 1 1238.77 1266.59 18.54 o -3 -2 1 15.60 23.02 1.68 o -2 -2 1 176.02 169.17 3.38 o -1 -2 1 16954.72 17932.92 607.76 o 0 -2 1 10603.06 9705.64 213.46 o 1 -2 1 196.63 180.03 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