#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223511.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_2223511_Fobs loop_ _publ_author_name 'Zhu, Xue-Wen' 'Yin, Zhi-Gang' 'Li, Gang-Sen' 'Yang, Xu-Zhao' 'Zhang, Chun-Xia' _publ_section_title ; {4-Bromo-2-[2-(piperidin-1-ium-1yl)ethyliminomethyl]phenolato}diiodidozinc(II) ; _journal_coeditor_code OM2276 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1226 _journal_page_last m1227 _journal_volume 65 _journal_year 2009 _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 102.326 _cell_angle_gamma 90.000 _cell_length_a 10.4700 _cell_length_b 12.3510 _cell_length_c 15.4260 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file om2276Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.12 _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 17257.98 17507.96 608.32 o 4 0 0 5426.95 5626.64 230.70 o 6 0 0 62581.07 61898.93 2132.59 o 8 0 0 4201.49 4275.48 364.62 o 10 0 0 2698.93 2946.61 363.82 o 12 0 0 12.51 -62.15 133.36 o 1 1 0 4350.36 4789.94 125.51 o 2 1 0 8214.02 9075.79 233.96 o 3 1 0 30587.93 31012.72 868.88 o 4 1 0 39312.27 38667.57 945.21 o 5 1 0 9861.08 10358.51 284.84 o 6 1 0 16852.39 17349.78 457.82 o 7 1 0 3605.46 3893.82 175.91 o 8 1 0 5466.14 5728.54 310.98 o 9 1 0 1884.37 1916.92 334.77 o 10 1 0 3169.77 3175.98 265.87 o 11 1 0 707.64 717.85 145.10 o 12 1 0 279.18 231.87 113.94 o 0 2 0 996.95 937.93 40.70 o 1 2 0 15204.99 15768.27 348.49 o 2 2 0 132243.78 120545.33 3339.96 o 3 2 0 1220.56 1351.87 76.01 o 4 2 0 29365.68 28869.79 719.78 o 5 2 0 13468.22 13388.39 359.34 o 6 2 0 2434.94 2564.93 111.90 o 7 2 0 2098.08 2456.34 240.18 o 8 2 0 2339.97 2143.75 408.00 o 9 2 0 111.57 76.18 91.60 o 10 2 0 6.07 46.14 77.02 o 11 2 0 1334.28 1322.50 185.50 o 12 2 0 678.48 1151.21 181.20 o 1 3 0 2371.23 2358.77 63.67 o 2 3 0 19018.42 18955.74 426.84 o 3 3 0 30201.56 30940.97 768.24 o 4 3 0 5553.64 5429.41 203.13 o 5 3 0 16.00 52.72 29.50 o 6 3 0 1122.81 1156.14 77.98 o 7 3 0 0.26 63.70 48.32 o 8 3 0 2498.75 2742.01 222.70 o 9 3 0 2509.48 2635.14 231.91 o 10 3 0 532.08 524.48 119.76 o 11 3 0 6.68 9.54 90.88 o 12 3 0 94.91 226.58 156.66 o 0 4 0 15.45 33.42 23.81 o 1 4 0 23358.78 22509.25 452.42 o 2 4 0 7054.80 6923.10 178.97 o 3 4 0 1240.56 1471.36 79.85 o 4 4 0 1147.50 1216.97 77.08 o 5 4 0 10248.51 10468.92 309.05 o 6 4 0 138.88 199.43 67.20 o 7 4 0 11195.00 11004.61 406.98 o 8 4 0 67.72 74.27 57.19 o 9 4 0 867.07 742.85 127.66 o 10 4 0 279.16 328.35 106.11 o 11 4 0 69.85 192.92 102.99 o 12 4 0 130.56 311.38 163.13 o 1 5 0 4996.89 5023.04 122.81 o 2 5 0 47481.84 46439.00 917.11 o 3 5 0 1618.83 1551.09 89.13 o 4 5 0 636.64 565.36 58.67 o 5 5 0 1859.87 1794.97 103.24 o 6 5 0 5487.06 5535.22 358.54 o 7 5 0 675.99 606.44 86.17 o 8 5 0 10992.53 11107.50 410.28 o 9 5 0 228.37 111.75 129.39 o 10 5 0 6.46 -55.47 75.64 o 11 5 0 0.18 36.29 91.48 o 12 5 0 37.56 188.38 144.85 o 0 6 0 21485.67 22190.57 646.90 o 1 6 0 3850.08 3582.83 103.85 o 2 6 0 27722.88 28441.79 580.48 o 3 6 0 726.13 729.76 58.83 o 4 6 0 9311.12 8939.97 275.36 o 5 6 0 10919.67 10492.32 373.61 o 6 6 0 151.49 262.78 62.96 o 7 6 0 161.98 276.38 69.59 o 8 6 0 18.84 -14.40 51.74 o 9 6 0 659.67 472.46 117.09 o 10 6 0 314.46 302.93 109.03 o 11 6 0 491.54 593.85 131.09 o 12 6 0 526.34 208.29 137.40 o 1 7 0 6214.40 6097.39 174.17 o 2 7 0 23.00 25.25 35.65 o 3 7 0 34.03 81.82 31.30 o 4 7 0 9928.77 9592.25 258.90 o 5 7 0 1880.97 1819.34 96.76 o 6 7 0 5581.11 5291.37 240.84 o 7 7 0 106.79 154.46 64.24 o 8 7 0 2300.20 2508.44 187.11 o 9 7 0 324.21 373.49 108.35 o 10 7 0 1430.34 1631.31 202.14 o 11 7 0 21.51 281.12 153.10 o 0 8 0 19046.11 18520.11 732.95 o 1 8 0 1794.70 1725.75 113.71 o 2 8 0 1672.55 1736.37 246.49 o 3 8 0 398.71 453.86 66.60 o 4 8 0 1816.53 1875.12 216.75 o 5 8 0 450.57 551.93 79.26 o 6 8 0 3885.86 4346.33 226.62 o 7 8 0 690.52 812.10 108.90 o 8 8 0 0.16 44.47 65.04 o 9 8 0 140.51 124.58 85.54 o 10 8 0 6.42 27.46 88.85 o 11 8 0 8.00 -50.66 111.35 o 1 9 0 731.28 584.73 80.66 o 2 9 0 274.49 277.50 54.59 o 3 9 0 369.35 471.32 109.86 o 4 9 0 2.53 -6.94 42.99 o 5 9 0 490.11 499.27 80.17 o 6 9 0 339.42 230.04 76.39 o 7 9 0 82.46 158.71 118.71 o 8 9 0 123.22 87.92 75.15 o 9 9 0 38.21 217.61 91.11 o 10 9 0 451.42 332.90 160.06 o 0 10 0 3426.91 3671.67 251.33 o 1 10 0 11.98 47.06 44.12 o 2 10 0 282.15 253.47 77.29 o 3 10 0 253.70 259.06 59.91 o 4 10 0 426.83 315.70 67.00 o 5 10 0 97.67 107.71 94.58 o 6 10 0 20.45 -33.51 57.05 o 7 10 0 38.92 40.54 72.64 o 8 10 0 420.89 421.73 114.52 o 9 10 0 80.52 81.26 84.69 o 10 10 0 236.13 619.36 201.00 o 1 11 0 2910.66 2878.62 175.61 o 2 11 0 2247.20 2446.81 187.64 o 3 11 0 886.42 900.24 101.01 o 4 11 0 84.34 159.83 62.69 o 5 11 0 387.22 404.80 95.39 o 6 11 0 601.93 364.51 111.57 o 7 11 0 70.20 44.45 74.52 o 8 11 0 278.03 400.49 105.24 o 9 11 0 43.37 137.29 84.94 o 0 12 0 591.58 233.96 96.19 o 1 12 0 84.54 72.54 55.35 o 2 12 0 889.41 856.59 106.12 o 3 12 0 520.50 521.67 87.03 o 4 12 0 55.83 12.49 103.65 o 5 12 0 458.63 699.77 178.56 o 6 12 0 52.94 51.73 77.30 o 7 12 0 351.15 270.40 98.90 o 8 12 0 157.58 42.83 75.86 o 1 13 0 1567.21 1939.81 185.33 o 2 13 0 63.46 79.30 66.40 o 3 13 0 636.09 785.82 108.22 o 4 13 0 1347.71 1072.92 124.34 o 5 13 0 52.28 45.69 86.34 o 6 13 0 313.86 193.56 90.17 o 7 13 0 102.78 281.03 111.39 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