#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213013.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_2213013_Fobs loop_ _publ_author_name 'Wang, Feng-Wu' 'Wei, Yi-Jun' 'Zhu, Qi-Yong' _publ_section_title ; {2-Bromo-4-chloro-6-[2-(isopropylammonio)ethyliminomethyl]phenolato}dichloridozinc(II) ; _journal_coeditor_code SJ2240 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1084 _journal_page_last m1085 _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 99.500 _cell_angle_gamma 90.000 _cell_length_a 12.4183 _cell_length_b 10.4817 _cell_length_c 13.7543 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sj2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.95 _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 0 310.85 498.34 18.75 o 3 0 0 26726.71 24282.46 489.04 o 4 0 0 8977.74 9483.90 238.69 o 5 0 0 518.85 605.90 50.35 o 6 0 0 26210.05 27285.43 552.76 o 7 0 0 34191.43 33747.98 682.93 o 8 0 0 12.24 11.69 10.24 o 9 0 0 1998.07 2109.12 73.14 o 10 0 0 864.67 797.92 66.86 o 11 0 0 1196.45 1198.12 56.06 o 12 0 0 87.46 45.96 24.71 o 13 0 0 3413.04 3484.98 117.65 o 14 0 0 251.87 220.28 36.41 o 15 0 0 199.44 150.77 35.08 o 1 1 0 2027.53 2267.65 34.13 o 2 1 0 5238.96 5337.99 85.34 o 3 1 0 4339.95 4605.12 68.62 o 4 1 0 1324.84 1530.49 29.80 o 5 1 0 111.19 143.87 6.84 o 6 1 0 15.85 14.12 5.88 o 7 1 0 1167.71 1216.29 35.31 o 8 1 0 737.72 734.63 22.71 o 9 1 0 3813.41 3620.01 77.64 o 10 1 0 254.08 318.95 21.59 o 11 1 0 24.20 9.58 15.18 o 12 1 0 570.10 539.50 30.60 o 13 1 0 66.75 65.76 19.23 o 14 1 0 89.12 50.46 29.45 o 15 1 0 111.76 123.83 25.17 o 0 2 0 1719.21 1841.61 40.18 o 1 2 0 37317.45 31641.50 492.42 o 2 2 0 18707.45 17421.94 248.89 o 3 2 0 1.29 16.29 7.51 o 4 2 0 965.01 1066.25 20.12 o 5 2 0 24187.55 23830.48 417.97 o 6 2 0 4549.09 4793.20 82.79 o 7 2 0 1207.38 1369.87 31.96 o 8 2 0 10750.37 10276.59 286.91 o 9 2 0 4555.91 4451.52 129.32 o 10 2 0 31.89 12.55 13.45 o 11 2 0 1499.97 1573.36 46.49 o 12 2 0 1830.77 1693.97 50.96 o 13 2 0 86.15 82.80 20.72 o 14 2 0 781.21 803.08 37.95 o 15 2 0 515.83 537.28 41.30 o 1 3 0 1333.30 1380.99 29.26 o 2 3 0 23111.61 22232.02 349.00 o 3 3 0 9034.90 9247.68 135.39 o 4 3 0 4694.53 4693.42 78.78 o 5 3 0 723.86 921.62 19.66 o 6 3 0 1144.48 1056.31 26.24 o 7 3 0 20.40 40.07 12.70 o 8 3 0 30.44 7.99 10.03 o 9 3 0 6930.40 6823.08 118.68 o 10 3 0 739.61 662.83 35.58 o 11 3 0 1114.78 1048.46 51.09 o 12 3 0 2.76 -30.21 20.37 o 13 3 0 371.17 341.33 33.69 o 14 3 0 499.63 484.60 38.95 o 15 3 0 4.12 6.09 27.24 o 0 4 0 397.73 555.56 28.05 o 1 4 0 7987.41 8174.05 132.71 o 2 4 0 7369.58 7488.31 122.68 o 3 4 0 12228.02 12194.35 177.72 o 4 4 0 10002.46 9909.91 146.14 o 5 4 0 3110.98 3021.84 50.15 o 6 4 0 2118.25 2165.59 43.88 o 7 4 0 950.60 910.79 38.27 o 8 4 0 1983.30 1950.40 43.44 o 9 4 0 642.20 625.52 28.45 o 10 4 0 2597.72 2506.70 79.97 o 11 4 0 1437.12 1350.88 52.18 o 12 4 0 340.08 285.44 30.57 o 13 4 0 183.34 200.29 29.73 o 14 4 0 277.40 199.85 32.53 o 15 4 0 39.95 -10.66 38.09 o 1 5 0 6343.98 6354.00 106.18 o 2 5 0 2475.56 2395.71 45.68 o 3 5 0 1936.80 1859.28 45.14 o 4 5 0 1939.67 1883.62 39.25 o 5 5 0 1523.39 1403.70 33.98 o 6 5 0 5288.02 4900.91 172.45 o 7 5 0 717.17 732.75 28.81 o 8 5 0 625.20 614.54 27.17 o 9 5 0 1625.73 1593.66 46.53 o 10 5 0 81.78 84.34 20.66 o 11 5 0 6.40 -5.51 20.73 o 12 5 0 417.26 445.24 35.97 o 13 5 0 51.49 46.34 30.41 o 14 5 0 207.72 209.27 37.43 o 0 6 0 14535.49 14287.94 294.90 o 1 6 0 4131.78 4265.86 79.05 o 2 6 0 4608.76 4465.22 116.69 o 3 6 0 7677.43 7762.40 130.58 o 4 6 0 2794.22 2693.55 53.26 o 5 6 0 338.10 311.25 19.15 o 6 6 0 2642.94 2485.04 59.31 o 7 6 0 3219.95 3152.10 72.00 o 8 6 0 75.87 88.93 17.81 o 9 6 0 81.37 97.46 21.43 o 10 6 0 452.17 389.12 26.89 o 11 6 0 15.26 14.80 18.77 o 12 6 0 85.58 109.98 27.47 o 13 6 0 411.38 351.50 37.87 o 14 6 0 25.34 32.90 81.67 o 1 7 0 3148.14 3017.17 73.03 o 2 7 0 3.65 5.92 9.32 o 3 7 0 643.45 699.79 27.12 o 4 7 0 241.27 249.57 15.59 o 5 7 0 62.96 73.38 14.88 o 6 7 0 1264.93 1125.17 51.53 o 7 7 0 60.59 3.85 16.39 o 8 7 0 170.42 206.78 26.75 o 9 7 0 5.92 -4.38 17.13 o 10 7 0 13.95 27.39 19.09 o 11 7 0 113.59 158.65 25.05 o 12 7 0 46.07 59.13 28.34 o 13 7 0 55.17 58.37 31.46 o 0 8 0 20.19 2.24 17.94 o 1 8 0 1438.69 1365.96 47.84 o 2 8 0 2089.73 2147.78 54.11 o 3 8 0 186.27 202.12 18.46 o 4 8 0 76.94 85.87 13.68 o 5 8 0 2526.61 2535.78 76.17 o 6 8 0 454.44 427.11 31.22 o 7 8 0 647.75 620.85 36.23 o 8 8 0 1874.58 1859.70 54.33 o 9 8 0 305.82 373.12 28.62 o 10 8 0 11.37 2.52 19.75 o 11 8 0 740.03 784.78 40.50 o 12 8 0 480.95 548.38 43.39 o 1 9 0 28.99 38.09 15.63 o 2 9 0 227.74 220.22 21.13 o 3 9 0 61.61 58.32 16.74 o 4 9 0 54.11 58.54 19.98 o 5 9 0 136.29 144.50 24.56 o 6 9 0 0.57 -28.00 18.67 o 7 9 0 1.37 1.66 17.57 o 8 9 0 59.98 59.56 26.45 o 9 9 0 38.37 9.08 20.54 o 10 9 0 11.35 1.81 22.67 o 11 9 0 5.76 -15.99 23.75 o 0 10 0 1763.30 1710.54 73.12 o 1 10 0 368.82 345.00 26.23 o 2 10 0 127.84 111.55 20.80 o 3 10 0 1673.86 1749.36 65.08 o 4 10 0 871.25 976.67 75.69 o 5 10 0 41.05 63.85 24.19 o 6 10 0 457.59 420.85 50.21 o 7 10 0 287.54 320.39 33.24 o 8 10 0 0.05 -34.41 22.94 o 9 10 0 132.30 57.04 36.47 o 10 10 0 379.61 419.84 40.39 o 1 11 0 235.58 250.48 26.99 o 2 11 0 0.89 -8.81 19.59 o 3 11 0 58.07 72.28 26.28 o 4 11 0 30.14 45.37 25.97 o 5 11 0 335.34 310.29 33.43 o 6 11 0 362.60 381.57 36.77 o 7 11 0 17.88 32.43 27.83 o 8 11 0 7.42 -14.96 31.00 o 9 11 0 15.49 87.48 62.12 o 0 12 0 189.56 121.64 37.25 o 1 12 0 358.82 390.03 32.92 o 2 12 0 424.99 500.54 44.94 o 3 12 0 129.20 114.89 29.91 o 4 12 0 115.10 155.74 30.98 o 5 12 0 256.95 282.29 66.38 o 6 12 0 67.05 65.17 28.79 o 7 12 0 6.50 -26.24 45.72 o 1 13 0 17.10 -3.43 23.21 o 2 13 0 32.25 33.92 28.85 o 3 13 0 22.46 -7.68 27.65 o -15 1 1 93.72 71.66 22.88 o -14 1 1 224.92 189.53 24.50 o -13 1 1 631.22 615.33 31.80 o -12 1 1 278.24 242.75 22.61 o -11 1 1 630.34 621.65 28.81 o -10 1 1 848.47 733.81 33.52 o -9 1 1 1644.39 1850.91 41.06 o -8 1 1 2481.23 2562.24 62.43 o -7 1 1 5637.16 5707.86 88.65 o -6 1 1 1281.77 1286.83 25.32 o -5 1 1 7801.83 7662.46 113.85 o -4 1 1 4206.11 5114.91 76.71 o -3 1 1 1562.79 1677.73 27.29 o -2 1 1 3503.56 3773.10 56.09 o -1 1 1 1439.64 1583.69 24.24 o 0 1 1 5678.64 5608.99 81.36 o 1 1 1 3395.05 3527.56 56.90 o 2 1 1 7864.45 8254.28 130.40 o 3 1 1 4690.87 4708.10 77.13 o 4 1 1 376.36 349.11 14.05 o 5 1 1 1747.97 1713.50 37.64 o 6 1 1 14615.71 14840.18 236.68 o 7 1 1 1123.25 948.02 24.91 o 8 1 1 1168.37 1177.79 31.75 o 9 1 1 33.47 -3.92 12.23 o 10 1 1 5574.87 5234.97 107.61 o 11 1 1 833.79 828.82 33.46 o 12 1 1 17.96 5.46 16.24 o 13 1 1 1083.12 1151.97 48.26 o 14 1 1 62.19 67.16 26.63 o 15 1 1 184.56 221.85 27.79 o -15 2 1 13.33 0.74 26.23 o -14 2 1 188.69 197.86 25.32 o -13 2 1 330.38 383.33 32.75 o -12 2 1 391.43 367.52 25.53 o -11 2 1 231.47 226.13 28.03 o -10 2 1 0.84 -0.44 13.57 o -9 2 1 55.73 66.91 12.09 o -8 2 1 1288.48 1228.87 30.67 o -7 2 1 8288.43 8388.61 126.46 o -6 2 1 970.98 1045.29 22.05 o -5 2 1 125.74 102.65 7.15 o -4 2 1 1698.96 1837.75 33.62 o -3 2 1 14410.04 15153.69 217.70 o -2 2 1 6455.75 6938.98 101.26 o -1 2 1 6320.51 6098.62 89.03 o 0 2 1 23123.55 22009.60 312.67 o 1 2 1 35829.19 31915.49 452.87 o 2 2 1 1465.67 1622.17 26.39 o 3 2 1 8469.02 9503.28 138.04 o 4 2 1 15009.88 14848.25 234.71 o 5 2 1 11.85 7.45 6.33 o 6 2 1 3298.54 3434.85 68.15 o 7 2 1 18.16 31.20 9.80 o 8 2 1 17.95 0.70 9.39 o 9 2 1 3562.89 3283.45 72.51 o 10 2 1 745.97 746.12 30.77 o 11 2 1 389.46 405.08 25.32 o 12 2 1 560.95 545.09 29.69 o 13 2 1 446.71 434.01 29.60 o 14 2 1 13.74 8.94 43.57 o 15 2 1 412.96 381.12 38.52 o -15 3 1 33.54 72.14 30.41 o -14 3 1 82.34 88.11 26.63 o -13 3 1 193.48 209.37 28.92 o -12 3 1 95.98 116.39 19.97 o -11 3 1 42.76 18.99 16.26 o -10 3 1 952.18 931.38 54.53 o -9 3 1 534.19 549.91 21.98 o -8 3 1 3269.71 3175.60 117.25 o -7 3 1 17.33 24.97 9.28 o -6 3 1 167.08 231.41 14.34 o -5 3 1 3414.13 3648.71 58.28 o -4 3 1 20.13 26.12 4.95 o -3 3 1 24.50 11.96 4.55 o -2 3 1 7625.88 7166.79 105.52 o -1 3 1 269.04 290.86 10.25 o 0 3 1 62.68 50.22 4.08 o 1 3 1 14483.31 14664.87 232.09 o 2 3 1 1444.30 1453.13 24.83 o 3 3 1 5467.33 5673.96 93.02 o 4 3 1 258.39 280.13 12.73 o 5 3 1 1854.39 1821.97 36.70 o 6 3 1 280.96 269.56 14.55 o 7 3 1 528.88 519.57 29.59 o 8 3 1 260.72 303.36 22.78 o 9 3 1 82.16 114.67 14.06 o 10 3 1 11.66 24.72 15.04 o 11 3 1 84.90 61.88 17.88 o 12 3 1 82.22 91.03 24.54 o 13 3 1 124.03 165.67 29.49 o 14 3 1 9.57 -16.11 24.34 o 15 3 1 77.76 123.54 33.23 o -15 4 1 1.28 -4.72 27.34 o -14 4 1 100.48 72.67 29.67 o -13 4 1 2.20 8.23 22.20 o -12 4 1 304.61 280.29 29.75 o -11 4 1 1289.15 1173.81 48.26 o -10 4 1 69.35 58.96 16.58 o -9 4 1 2372.91 2431.65 52.13 o -8 4 1 1263.02 1269.71 34.56 o -7 4 1 4130.92 4281.04 77.68 o -6 4 1 1148.85 1212.65 25.64 o -5 4 1 127.51 138.16 8.56 o -4 4 1 4040.33 3956.89 62.53 o -3 4 1 4009.20 3858.69 60.53 o -2 4 1 1655.89 1606.03 28.33 o -1 4 1 1113.41 1066.12 23.26 o 0 4 1 2521.33 2655.41 44.28 o 1 4 1 14188.79 14168.01 225.47 o 2 4 1 5303.69 5431.30 91.07 o 3 4 1 1271.16 1211.15 22.90 o 4 4 1 15438.74 15462.10 224.38 o 5 4 1 792.08 818.96 23.30 o 6 4 1 454.05 435.73 17.23 o 7 4 1 3246.85 3092.33 62.79 o 8 4 1 514.96 502.31 30.05 o 9 4 1 521.38 568.31 40.19 o 10 4 1 512.60 534.95 40.64 o 11 4 1 430.97 443.57 39.53 o 12 4 1 345.20 360.53 33.28 o 13 4 1 9.41 -1.92 24.17 o 14 4 1 334.83 378.37 38.00 o -14 5 1 2.25 19.47 28.04 o -13 5 1 6.51 27.74 25.47 o -12 5 1 65.40 75.81 25.67 o -11 5 1 376.82 364.67 26.16 o -10 5 1 38.54 30.88 17.00 o -9 5 1 678.47 574.13 27.16 o -8 5 1 766.24 675.13 29.53 o -7 5 1 28.78 39.61 18.19 o -6 5 1 1269.19 1255.32 39.88 o -5 5 1 3442.55 3517.47 63.63 o -4 5 1 3889.26 3995.43 64.23 o -3 5 1 117.71 111.24 6.83 o -2 5 1 2.74 6.55 6.74 o -1 5 1 44.54 53.07 6.02 o 0 5 1 354.99 383.47 15.71 o 1 5 1 6339.70 6697.43 111.73 o 2 5 1 4180.56 4278.09 75.02 o 3 5 1 95.29 138.64 10.70 o 4 5 1 206.41 211.83 12.11 o 5 5 1 472.03 472.19 17.89 o 6 5 1 2303.00 2206.97 52.91 o 7 5 1 22.08 34.10 13.46 o 8 5 1 14.67 16.56 14.01 o 9 5 1 125.39 130.82 18.83 o 10 5 1 138.67 80.00 19.57 o 11 5 1 0.28 2.18 21.86 o 12 5 1 405.78 357.59 34.29 o 13 5 1 322.01 279.88 34.93 o 14 5 1 29.24 -25.80 28.69 o -14 6 1 87.38 132.87 35.13 o -13 6 1 17.21 19.11 25.89 o -12 6 1 12.74 -3.25 23.76 o -11 6 1 922.57 1045.90 41.29 o -10 6 1 447.32 505.32 28.91 o -9 6 1 36.80 28.35 16.34 o -8 6 1 897.78 961.07 35.37 o -7 6 1 278.43 265.48 19.81 o -6 6 1 205.82 164.28 16.73 o -5 6 1 528.16 513.33 19.66 o -4 6 1 4795.36 4714.87 84.65 o -3 6 1 96.67 79.59 10.79 o -2 6 1 48.61 51.79 9.20 o -1 6 1 494.85 470.22 18.37 o 0 6 1 1740.90 1779.98 32.67 o 1 6 1 678.02 595.29 23.53 o 2 6 1 1745.40 1765.80 37.95 o 3 6 1 868.77 883.07 25.11 o 4 6 1 327.17 348.24 16.12 o 5 6 1 393.39 371.57 23.86 o 6 6 1 522.27 592.97 26.12 o 7 6 1 1424.48 1497.39 44.11 o 8 6 1 46.50 55.08 16.86 o 9 6 1 1567.06 1601.44 48.98 o 10 6 1 159.04 180.20 22.78 o 11 6 1 3.56 9.43 22.71 o 12 6 1 598.31 602.67 41.58 o 13 6 1 60.42 56.60 29.68 o -13 7 1 471.87 474.29 44.07 o -12 7 1 95.37 97.31 27.73 o -11 7 1 27.33 52.71 20.38 o -10 7 1 815.76 821.69 36.03 o -9 7 1 37.87 30.05 18.99 o -8 7 1 474.59 447.74 27.00 o -7 7 1 949.99 961.70 41.99 o -6 7 1 642.67 640.86 32.93 o -5 7 1 715.37 701.74 24.88 o -4 7 1 3.30 12.94 10.73 o -3 7 1 277.17 253.89 25.71 o -2 7 1 1887.63 1817.52 54.26 o -1 7 1 239.74 219.24 20.17 o 0 7 1 1407.88 1282.48 40.67 o 1 7 1 613.09 514.72 37.04 o 2 7 1 465.30 460.02 18.66 o 3 7 1 1268.25 1285.42 46.66 o 4 7 1 168.94 172.05 14.39 o 5 7 1 890.37 820.84 31.00 o 6 7 1 1081.06 1020.53 36.13 o 7 7 1 604.34 613.60 34.06 o 8 7 1 74.78 74.92 18.34 o 9 7 1 70.75 60.94 18.99 o 10 7 1 110.18 120.27 22.62 o 11 7 1 293.28 317.31 29.29 o 12 7 1 0.40 -13.65 27.30 o 13 7 1 117.81 129.71 34.48 o -12 8 1 190.25 227.89 29.70 o -11 8 1 17.79 8.72 21.00 o -10 8 1 18.37 42.64 21.40 o -9 8 1 24.03 36.93 19.56 o -8 8 1 98.17 111.80 20.56 o -7 8 1 641.87 624.52 53.66 o -6 8 1 1251.08 1265.14 68.06 o -5 8 1 777.75 739.33 31.67 o -4 8 1 178.45 170.13 16.54 o -3 8 1 195.71 206.37 19.78 o -2 8 1 2.71 16.95 13.61 o -1 8 1 75.05 70.32 14.93 o 0 8 1 342.12 287.11 23.62 o 1 8 1 655.46 638.21 27.02 o 2 8 1 351.87 338.78 21.40 o 3 8 1 37.27 73.31 24.57 o 4 8 1 5.29 20.85 14.85 o 5 8 1 151.04 149.15 18.53 o 6 8 1 0.71 -19.51 15.10 o 7 8 1 680.68 682.19 32.53 o 8 8 1 280.62 336.05 29.28 o 9 8 1 29.38 1.77 19.07 o 10 8 1 125.25 119.96 24.01 o 11 8 1 123.82 160.11 27.08 o 12 8 1 2.69 13.38 30.27 o -12 9 1 81.45 145.61 38.21 o -11 9 1 38.25 -0.96 23.48 o -10 9 1 37.39 38.85 22.49 o -9 9 1 278.89 309.96 28.47 o -8 9 1 623.24 575.95 48.51 o -7 9 1 7.76 -21.29 16.96 o -6 9 1 151.35 160.30 26.15 o -5 9 1 1084.22 1090.45 46.55 o -4 9 1 0.18 -2.36 14.79 o -3 9 1 2.75 -20.81 14.58 o -2 9 1 2709.94 2724.14 101.95 o -1 9 1 1083.14 985.94 43.38 o 0 9 1 114.36 83.81 17.41 o 1 9 1 100.50 95.31 17.63 o 2 9 1 31.73 67.17 29.71 o 3 9 1 895.18 913.27 39.44 o 4 9 1 39.93 36.16 20.35 o 5 9 1 316.96 307.48 39.33 o 6 9 1 205.09 209.45 25.98 o 7 9 1 253.19 283.03 26.07 o 8 9 1 18.24 -3.96 19.12 o 9 9 1 369.68 350.81 30.39 o 10 9 1 640.25 701.20 39.06 o 11 9 1 1.11 18.91 25.10 o -10 10 1 12.59 12.27 28.94 o -9 10 1 1.12 -9.37 36.78 o -8 10 1 2.49 11.99 23.91 o -7 10 1 9.42 13.66 29.48 o -6 10 1 244.35 262.08 30.14 o -5 10 1 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