#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210928.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_2210928_Fobs loop_ _publ_author_name 'Peng, San-Jun' 'Hou, Hai-Yun' _publ_section_title ; Dibromo{4-bromo-2-[(3-dimethylaminopropylimino)methyl]phenolato}zinc(II) ; _journal_coeditor_code CI2183 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2947 _journal_page_last m2949 _journal_volume 62 _journal_year 2006 _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 92.041 _cell_angle_gamma 90.000 _cell_length_a 7.0375 _cell_length_b 15.0394 _cell_length_c 16.1700 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file ci2183Isup2.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 375.54 _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 3715.70 3370.03 123.56 o 4 0 0 164.82 449.16 80.60 o 6 0 0 4803.12 5322.94 390.58 o 8 0 0 893.97 1130.89 157.72 o 1 1 0 1088.51 541.76 20.61 o 2 1 0 31852.22 29007.09 713.21 o 3 1 0 2977.12 4162.30 112.68 o 4 1 0 3664.34 3812.88 110.97 o 5 1 0 3160.38 3188.44 131.06 o 6 1 0 1798.77 2020.40 89.51 o 7 1 0 175.82 254.24 63.23 o 8 1 0 18.54 48.03 95.62 o 0 2 0 11653.04 11081.76 355.19 o 1 2 0 3972.22 7378.73 171.06 o 2 2 0 22813.02 24893.65 560.12 o 4 2 0 996.06 919.84 54.93 o 5 2 0 958.65 854.87 55.47 o 6 2 0 1090.45 1068.32 79.89 o 7 2 0 572.29 271.82 94.10 o 8 2 0 571.72 599.67 132.12 o 1 3 0 26199.13 36065.72 802.58 o 2 3 0 17123.86 17024.72 389.00 o 3 3 0 7121.26 6469.72 164.54 o 4 3 0 409.19 398.77 42.16 o 5 3 0 62.24 -5.08 28.52 o 6 3 0 607.47 598.93 62.40 o 7 3 0 22.18 123.16 69.28 o 8 3 0 415.80 500.54 195.63 o 0 4 0 314.11 82.87 26.38 o 1 4 0 2124.89 1557.36 50.68 o 2 4 0 1352.58 1415.17 50.61 o 3 4 0 2172.72 2277.44 153.86 o 4 4 0 35721.83 35868.17 815.78 o 5 4 0 479.65 518.46 47.85 o 6 4 0 367.91 392.13 64.11 o 7 4 0 13.30 42.65 81.61 o 8 4 0 154.78 69.32 100.07 o 1 5 0 21905.51 26171.38 592.84 o 2 5 0 8646.58 6919.65 174.17 o 3 5 0 7804.73 7813.88 197.51 o 4 5 0 48.15 84.08 28.19 o 5 5 0 401.51 423.43 51.38 o 6 5 0 262.35 458.46 68.63 o 7 5 0 397.37 333.50 84.17 o 8 5 0 164.15 446.52 189.77 o 0 6 0 1744.58 2613.53 186.17 o 1 6 0 838.50 298.88 32.48 o 2 6 0 22982.22 25207.04 576.98 o 3 6 0 1281.17 1533.54 64.38 o 4 6 0 615.61 898.09 64.06 o 5 6 0 904.03 1163.39 91.09 o 6 6 0 1744.95 1673.71 143.12 o 7 6 0 2.97 -27.56 72.73 o 8 6 0 393.98 182.54 166.57 o 1 7 0 6432.12 5259.01 144.45 o 2 7 0 4798.47 3886.66 132.07 o 3 7 0 5.96 5.27 29.26 o 4 7 0 3030.98 3129.13 153.57 o 5 7 0 32.99 -38.34 36.88 o 6 7 0 20.78 42.56 66.58 o 7 7 0 109.10 134.62 113.05 o 8 7 0 27.87 -34.11 146.25 o 0 8 0 62056.04 63231.63 2004.12 o 1 8 0 2687.04 2994.11 102.34 o 2 8 0 744.03 1040.74 82.79 o 3 8 0 429.59 404.78 49.92 o 4 8 0 1108.96 1165.84 104.18 o 5 8 0 25.50 -31.67 49.04 o 6 8 0 1051.92 1016.14 121.55 o 7 8 0 592.80 645.75 141.70 o 1 9 0 1250.78 1262.96 87.32 o 2 9 0 158.02 119.49 41.47 o 3 9 0 1290.02 1500.90 89.74 o 4 9 0 69.41 38.96 41.74 o 5 9 0 1757.21 1640.93 146.60 o 6 9 0 4.61 55.80 91.19 o 7 9 0 144.91 210.90 98.70 o 0 10 0 608.15 655.78 76.44 o 1 10 0 2.90 32.60 39.90 o 2 10 0 8712.41 8667.23 263.00 o 3 10 0 12.36 15.81 41.12 o 4 10 0 1034.09 748.59 88.61 o 5 10 0 994.99 1444.43 144.52 o 6 10 0 24.79 1.63 76.11 o 7 10 0 0.07 -80.88 77.45 o 1 11 0 89.95 154.03 49.29 o 2 11 0 1752.95 1905.42 110.40 o 3 11 0 1256.35 1386.60 96.74 o 4 11 0 83.12 56.60 59.16 o 5 11 0 391.39 640.63 111.37 o 6 11 0 104.99 114.73 89.48 o 7 11 0 41.82 202.47 98.87 o 0 12 0 2059.30 1810.17 186.11 o 1 12 0 92.40 25.86 72.71 o 2 12 0 53.76 7.10 48.30 o 3 12 0 2553.38 2741.17 161.12 o 4 12 0 2431.53 2687.89 163.26 o 5 12 0 7.79 -57.58 74.75 o 6 12 0 17.12 24.66 85.96 o 1 13 0 3238.22 3394.80 186.23 o 2 13 0 4.80 20.79 53.37 o 3 13 0 880.00 981.17 107.02 o 4 13 0 15.44 -21.42 63.54 o 5 13 0 14.67 -8.78 89.96 o 6 13 0 82.48 -6.24 89.14 o 0 14 0 524.89 288.20 189.77 o 1 14 0 400.31 432.59 90.26 o 2 14 0 822.70 1005.63 129.20 o 3 14 0 2.41 11.75 68.49 o 4 14 0 32.00 20.60 75.56 o 5 14 0 0.02 -27.64 88.38 o 1 15 0 1256.62 1394.81 159.38 o 2 15 0 347.01 346.40 107.98 o 3 15 0 29.96 -70.99 82.94 o 4 15 0 200.14 325.05 109.05 o 5 15 0 126.05 139.87 105.65 o 0 16 0 2215.11 2270.97 242.45 o 1 16 0 405.86 589.17 125.01 o 2 16 0 18.24 -25.02 90.85 o 3 16 0 106.82 236.32 110.14 o 4 16 0 313.09 227.47 106.00 o 1 17 0 54.94 92.82 100.85 o 2 17 0 90.91 40.18 160.18 o 3 17 0 113.58 23.22 109.82 o 0 18 0 54.55 -91.40 172.44 o 1 18 0 29.76 -43.64 107.23 o 2 18 0 375.55 444.22 130.23 o -7 0 1 1594.24 1178.84 201.77 o -5 0 1 4872.17 5092.36 214.98 o -3 0 1 16695.09 16896.39 551.45 o -1 0 1 11693.52 8203.76 265.60 o 1 0 1 5629.46 9606.43 371.68 o 3 0 1 3239.00 2420.74 103.50 o 5 0 1 7381.89 6898.73 264.10 o 7 0 1 623.88 729.37 120.72 o -8 1 1 0.05 6.45 91.30 o -7 1 1 1344.73 1373.92 94.03 o -6 1 1 377.53 492.88 49.80 o -5 1 1 3352.10 3348.08 120.45 o -4 1 1 9124.59 8446.42 212.54 o -2 1 1 25061.51 33369.43 817.94 o -1 1 1 13028.00 13447.72 301.97 o 0 1 1 4967.34 8189.66 184.73 o 1 1 1 24607.13 22661.61 503.99 o 2 1 1 842.41 898.23 45.86 o 3 1 1 322.96 696.36 36.99 o 4 1 1 372.32 678.41 57.03 o 5 1 1 3.35 -18.29 32.76 o 6 1 1 3089.55 3040.30 150.91 o 7 1 1 2309.73 2361.18 144.07 o 8 1 1 147.99 137.92 82.04 o -7 2 1 22.72 138.90 65.29 o -6 2 1 1075.31 1112.26 70.29 o -5 2 1 8339.93 7765.25 263.34 o -4 2 1 5488.48 6184.14 164.09 o -3 2 1 326.99 406.42 31.38 o -2 2 1 1315.73 568.74 30.44 o -1 2 1 6329.51 7582.80 175.74 o 0 2 1 27.18 23.40 7.70 o 1 2 1 13732.33 17698.22 397.54 o 3 2 1 3116.88 3486.21 97.49 o 4 2 1 242.90 193.40 42.47 o 5 2 1 3822.27 4006.78 122.37 o 6 2 1 40.13 -33.45 39.64 o 7 2 1 31.67 -46.78 49.40 o 8 2 1 365.32 298.48 316.09 o -8 3 1 328.87 366.98 190.86 o -7 3 1 329.72 140.67 84.10 o -6 3 1 890.17 913.65 70.43 o -5 3 1 1253.73 1395.18 100.48 o -4 3 1 16.96 23.71 27.56 o -3 3 1 40604.36 40525.93 989.73 o -2 3 1 2026.43 2171.90 63.90 o -1 3 1 3761.96 4673.10 128.09 o 0 3 1 9373.85 5727.07 138.67 o 1 3 1 19420.86 19155.21 471.99 o 2 3 1 1.86 6.12 13.72 o 3 3 1 17807.50 16895.67 391.89 o 4 3 1 1419.83 1353.47 90.69 o 5 3 1 1797.40 1534.49 73.07 o 6 3 1 90.60 35.16 62.64 o 7 3 1 0.50 -3.84 64.03 o 8 3 1 30.38 -57.23 95.92 o -8 4 1 0.65 -76.02 175.44 o -7 4 1 777.97 804.92 106.12 o -6 4 1 289.80 438.20 57.28 o -5 4 1 689.56 767.18 57.16 o -4 4 1 782.43 913.48 52.03 o -3 4 1 21110.84 25734.25 587.21 o -2 4 1 1347.38 1186.70 45.61 o -1 4 1 36053.71 33522.13 824.99 o 0 4 1 1056.46 1306.39 46.81 o 1 4 1 72127.39 76893.53 1867.69 o 2 4 1 4520.72 4178.84 112.02 o 3 4 1 24580.04 23420.91 536.82 o 4 4 1 136.11 189.35 34.13 o 5 4 1 997.68 1041.44 62.53 o 6 4 1 293.75 348.29 60.64 o 7 4 1 1012.42 911.44 113.85 o 8 4 1 107.17 196.59 151.98 o -8 5 1 479.85 628.95 151.40 o -7 5 1 667.75 456.08 117.56 o -6 5 1 2313.15 2133.11 125.01 o -5 5 1 556.49 625.72 58.75 o -4 5 1 4828.24 5768.43 160.33 o -3 5 1 20470.12 20495.43 474.39 o -2 5 1 712.43 802.64 71.64 o 0 5 1 1334.34 884.63 41.78 o 1 5 1 76.26 147.09 21.60 o 2 5 1 117.67 263.86 27.03 o 3 5 1 2894.34 2632.81 92.49 o 4 5 1 369.13 522.33 43.99 o 5 5 1 3037.27 3119.52 122.08 o 6 5 1 41.06 70.08 48.88 o 8 5 1 277.27 49.94 137.58 o -8 6 1 13.89 147.04 115.47 o -7 6 1 77.09 82.04 78.82 o -6 6 1 79.53 185.06 73.78 o -5 6 1 640.81 809.54 70.55 o -4 6 1 1208.84 1015.27 67.25 o -3 6 1 22.81 24.65 20.79 o -2 6 1 4351.41 3297.92 111.81 o -1 6 1 15973.56 18004.13 418.40 o 0 6 1 1869.96 2201.29 75.48 o 1 6 1 33.94 -7.85 18.52 o 2 6 1 2093.10 3629.14 123.21 o 3 6 1 172.63 108.08 27.44 o 4 6 1 35.57 30.85 33.54 o 5 6 1 4393.28 3869.49 303.83 o 6 6 1 70.37 183.84 61.08 o 7 6 1 0.61 -37.79 120.19 o 8 6 1 109.77 121.81 105.09 o -8 7 1 7.89 73.75 232.19 o -7 7 1 860.33 659.21 112.91 o -6 7 1 1108.99 1170.20 124.17 o -5 7 1 2642.43 2682.60 158.70 o -4 7 1 4860.70 4843.44 162.16 o -3 7 1 754.06 788.77 58.67 o -2 7 1 5068.81 5424.96 168.33 o -1 7 1 10212.35 10093.53 249.50 o 0 7 1 1390.29 593.24 41.69 o 1 7 1 25050.47 24011.04 555.68 o 2 7 1 45.70 4.78 22.34 o 3 7 1 260.83 340.78 43.97 o 4 7 1 22.57 75.52 40.92 o 5 7 1 111.49 17.19 45.22 o 6 7 1 103.85 106.48 71.10 o 7 7 1 2304.15 3630.93 427.55 o 8 7 1 415.97 835.54 168.49 o -8 8 1 77.71 153.58 156.00 o -7 8 1 1363.64 1186.81 164.53 o -6 8 1 1.68 11.96 87.65 o -5 8 1 2609.13 2992.12 196.95 o -4 8 1 431.29 394.93 51.29 o -3 8 1 7753.03 6557.46 221.56 o -2 8 1 963.37 872.50 64.84 o -1 8 1 5360.70 4711.93 135.50 o 0 8 1 853.38 956.42 54.83 o 1 8 1 406.66 735.05 64.36 o 2 8 1 8165.23 8212.14 214.86 o 3 8 1 493.48 422.61 52.35 o 4 8 1 2128.09 1963.08 102.57 o 5 8 1 1406.36 1632.05 116.36 o 6 8 1 119.81 140.99 78.38 o 7 8 1 600.91 571.68 180.93 o -7 9 1 416.66 673.23 119.26 o -6 9 1 47.76 -34.96 69.84 o -5 9 1 443.17 383.72 75.30 o -4 9 1 2475.02 2662.61 145.18 o -3 9 1 788.04 779.96 66.94 o -2 9 1 6263.11 5888.45 198.94 o -1 9 1 677.26 595.12 62.30 o 0 9 1 8543.65 9754.04 253.17 o 1 9 1 9319.63 8900.65 233.07 o 2 9 1 50.84 1.74 35.60 o 3 9 1 2.11 17.47 37.06 o 4 9 1 595.51 536.60 64.54 o 5 9 1 267.11 233.46 78.76 o 6 9 1 1546.27 1454.30 149.20 o 7 9 1 104.93 144.09 86.96 o -7 10 1 31.72 -57.83 79.16 o -6 10 1 760.37 954.37 140.89 o -5 10 1 2085.50 2052.13 140.88 o -4 10 1 649.19 617.03 82.80 o -3 10 1 17.01 -9.19 46.87 o -2 10 1 25.57 21.87 41.00 o -1 10 1 2139.45 2273.58 113.34 o 0 10 1 101.22 149.05 36.42 o 1 10 1 2145.18 2237.12 113.28 o 2 10 1 149.99 123.28 48.97 o 3 10 1 1210.95 1208.92 87.07 o 4 10 1 89.87 75.23 46.75 o 5 10 1 309.71 275.41 87.85 o 6 10 1 205.82 162.79 88.11 o 7 10 1 2.82 -28.35 84.18 o -7 11 1 106.96 -33.00 84.25 o -6 11 1 103.00 75.59 88.03 o -5 11 1 131.99 26.14 81.28 o -4 11 1 40.90 179.48 68.15 o -3 11 1 3029.43 3225.87 203.16 o -2 11 1 1790.92 1889.94 110.56 o -1 11 1 1684.62 1735.30 104.24 o 0 11 1 2496.06 2723.33 126.01 o 1 11 1 1505.29 1529.30 96.34 o 2 11 1 38.28 12.34 52.04 o 3 11 1 4613.99 4706.19 251.94 o 4 11 1 2266.63 2559.89 234.36 o 5 11 1 70.68 75.18 81.07 o 6 11 1 117.94 30.13 86.11 o 7 11 1 49.67 167.23 116.74 o -6 12 1 25.22 -37.75 81.61 o -5 12 1 14.41 80.49 80.96 o -4 12 1 1296.05 1398.35 123.75 o -3 12 1 2729.74 2967.57 241.87 o -2 12 1 1605.62 1680.13 109.40 o -1 12 1 1724.46 1810.65 112.14 o 0 12 1 102.54 16.49 60.19 o 1 12 1 2849.57 2960.81 138.70 o 2 12 1 1063.42 1327.17 98.37 o 3 12 1 1524.10 1540.84 137.70 o 4 12 1 117.09 10.09 73.25 o 5 12 1 106.40 259.42 94.32 o 6 12 1 241.44 490.56 115.67 o -6 13 1 327.08 302.81 110.42 o -5 13 1 87.11 50.86 90.73 o -4 13 1 1101.04 1223.53 121.44 o -3 13 1 1011.83 1349.95 122.06 o -2 13 1 26.68 -11.09 57.49 o -1 13 1 163.67 146.35 69.75 o 0 13 1 128.27 60.49 64.74 o 1 13 1 773.05 682.14 96.57 o 2 13 1 29.88 -20.51 50.68 o 3 13 1 0.84 -13.89 63.36 o 4 13 1 392.03 234.33 92.16 o 5 13 1 456.10 888.68 145.63 o 6 13 1 0.65 52.72 100.23 o -5 14 1 190.78 266.75 108.63 o -4 14 1 28.28 135.36 77.22 o -3 14 1 111.83 283.27 82.49 o -2 14 1 374.27 590.48 89.90 o -1 14 1 2548.95 2659.93 173.76 o 0 14 1 159.95 143.94 76.16 o 1 14 1 22.00 52.80 70.12 o 2 14 1 263.34 149.21 73.51 o 3 14 1 1.34 53.02 70.25 o 4 14 1 72.58 -103.39 80.54 o 5 14 1 805.88 808.51 134.67 o -5 15 1 303.54 155.32 151.40 o -4 15 1 219.26 126.07 85.44 o -3 15 1 55.85 79.58 78.17 o -2 15 1 214.75 256.50 104.74 o -1 15 1 492.89 428.82 113.51 o 0 15 1 344.38 500.34 98.14 o 1 15 1 235.85 396.20 92.19 o 2 15 1 37.82 -41.55 85.12 o 3 15 1 117.22 59.69 88.81 o 4 15 1 26.07 -86.56 88.35 o 5 15 1 5.69 25.47 99.24 o -4 16 1 6.75 69.37 89.61 o -3 16 1 391.34 340.27 115.84 o -2 16 1 63.76 199.41 105.01 o -1 16 1 3.68 102.29 101.50 o 0 16 1 669.51 719.80 113.79 o 1 16 1 240.42 281.06 91.89 o 2 16 1 478.84 570.95 132.03 o 3 16 1 53.18 -89.34 91.17 o 4 16 1 603.96 80.62 139.96 o -3 17 1 395.68 353.31 121.84 o -2 17 1 333.86 252.75 113.99 o -1 17 1 3.91 126.52 107.60 o 0 17 1 427.06 599.57 130.70 o 1 17 1 107.94 314.67 116.28 o 2 17 1 0.18 -52.10 95.26 o 3 17 1 38.72 130.61 142.61 o -2 18 1 1.59 67.13 111.60 o -1 18 1 4.83 115.86 110.14 o 0 18 1 51.62 0.84 107.62 o 1 18 1 44.65 -42.55 102.28 o 2 18 1 152.87 216.74 109.92 o -6 0 2 100.62 234.27 59.89 o -4 0 2 616.78 1435.61 150.56 o -2 0 2 29798.67 27510.83 871.11 o 2 0 2 19410.86 21461.74 684.06 o 4 0 2 27344.77 26003.37 844.44 o 6 0 2 1341.25 1278.65 165.35 o 8 0 2 0.87 86.91 100.36 o -7 1 2 1269.80 1151.04 85.08 o -6 1 2 3462.31 2926.39 109.80 o -5 1 2 14.01 1.12 31.00 o -4 1 2 31.47 95.89 26.83 o -3 1 2 1952.17 1940.69 65.28 o -2 1 2 52754.18 51732.95 1260.84 o -1 1 2 2330.91 1060.06 34.00 o 0 1 2 30901.25 32572.80 719.96 o 1 1 2 585.47 926.95 35.68 o 2 1 2 2092.06 928.70 35.17 o 3 1 2 3214.27 2985.38 86.67 o 4 1 2 2561.85 2585.93 96.78 o 5 1 2 1025.93 994.41 59.23 o 6 1 2 2358.91 2019.76 122.02 o 7 1 2 201.18 69.74 58.27 o 8 1 2 303.96 384.96 99.48 o -8 2 2 12.57 195.09 158.66 o -7 2 2 493.06 800.83 99.37 o -6 2 2 1696.10 1751.30 92.87 o -5 2 2 1613.63 1462.08 70.69 o -4 2 2 29.37 73.26 27.17 o -3 2 2 345.64 71.17 23.07 o -2 2 2 8.64 33.65 13.92 o -1 2 2 6729.47 7174.16 185.40 o 0 2 2 7242.99 6226.28 147.30 o 1 2 2 6397.91 4078.29 102.19 o 2 2 2 4285.68 5926.79 158.60 o 3 2 2 933.85 1547.07 61.41 o 4 2 2 6204.16 6927.05 194.79 o 5 2 2 55.42 34.00 33.53 o 6 2 2 598.77 780.44 80.00 o 7 2 2 33.53 71.87 58.69 o 8 2 2 98.55 222.62 89.97 o -8 3 2 198.31 150.35 151.16 o -7 3 2 78.06 186.17 83.61 o -6 3 2 1025.98 1018.28 85.55 o -5 3 2 4072.32 4356.71 131.97 o -4 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