#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219031.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_2219031_Fobs loop_ _publ_author_name 'Yusnita, Juahir' 'Ali, Hapipah M.' 'Puvaneswary, Subramaniam' 'Robinson, Ward T.' 'Ng, Seik Weng' _publ_section_title ; Bis{2-bromo-4-chloro-6-[2-(phenylsulfonyl)hydrazonomethyl]phenolato-\k^2^N,O^1^}copper(II) ; _journal_coeditor_code HG2424 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1039 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.955 _cell_angle_beta 90.133 _cell_angle_gamma 115.159 _cell_length_a 8.0688 _cell_length_b 8.2755 _cell_length_c 11.7386 _exptl_crystal_F_000 415.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file hg2424Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 228.69 _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 3 0 0 9000.70 9612.60 178.75 o 4 0 0 2249.37 2312.71 46.36 o 5 0 0 2003.16 2032.79 42.59 o 6 0 0 490.38 509.48 17.22 o 7 0 0 551.99 545.17 12.80 o 8 0 0 162.98 166.51 8.31 o 9 0 0 39.35 38.09 9.34 o -9 1 0 382.55 387.95 16.77 o -8 1 0 16.23 19.94 4.32 o -7 1 0 840.99 847.90 13.23 o -6 1 0 423.32 418.63 14.29 o -5 1 0 531.25 521.52 14.18 o -3 1 0 17.61 12.94 2.64 o -2 1 0 2670.56 2928.52 52.89 o -1 1 0 4388.33 4622.40 39.18 o 0 1 0 7457.43 7753.27 76.45 o 1 1 0 1433.27 1577.98 18.51 o 2 1 0 8939.40 9390.48 126.32 o 3 1 0 1122.09 1168.45 25.32 o 4 1 0 4268.54 4453.30 86.09 o 5 1 0 4716.68 4895.14 95.26 o 6 1 0 64.42 59.47 8.33 o 7 1 0 1944.29 1898.15 43.49 o 8 1 0 865.69 873.33 18.75 o 9 1 0 303.78 268.10 16.37 o -9 2 0 7.99 1.07 5.11 o -8 2 0 351.15 353.17 8.79 o -7 2 0 387.82 374.19 12.46 o -6 2 0 26.16 27.86 3.95 o -5 2 0 2044.74 2125.12 41.19 o -4 2 0 269.02 243.85 7.65 o -3 2 0 8.77 8.30 1.69 o -2 2 0 7365.51 7922.20 66.47 o -1 2 0 5504.96 5997.61 47.39 o 0 2 0 3114.36 3265.15 28.50 o 1 2 0 235.10 254.59 4.00 o 2 2 0 375.35 340.31 10.13 o 3 2 0 102.66 108.08 9.14 o 4 2 0 908.02 892.56 16.09 o 5 2 0 340.89 361.00 11.42 o 6 2 0 458.92 486.35 18.62 o 7 2 0 125.38 134.25 12.04 o -10 3 0 254.39 240.81 15.87 o -9 3 0 247.88 260.45 15.30 o -8 3 0 302.64 309.79 24.98 o -7 3 0 183.63 205.65 8.72 o -6 3 0 1731.27 1796.61 30.76 o -5 3 0 253.66 245.78 5.89 o -4 3 0 178.61 192.59 3.82 o -3 3 0 590.62 607.51 9.48 o -2 3 0 473.92 554.48 6.83 o -1 3 0 1050.65 1111.18 12.28 o 0 3 0 2374.90 2367.45 21.35 o 1 3 0 2095.62 2241.73 23.05 o 2 3 0 1164.71 1169.59 15.51 o 3 3 0 1177.41 1136.05 15.81 o 4 3 0 952.14 953.30 18.08 o 5 3 0 898.32 874.52 24.98 o 6 3 0 15.89 17.78 9.00 o 7 3 0 42.97 48.16 11.25 o -10 4 0 636.63 653.18 24.53 o -9 4 0 621.15 668.74 16.87 o -8 4 0 189.51 205.69 11.06 o -7 4 0 2298.01 2325.74 32.20 o -6 4 0 576.72 566.23 10.30 o -5 4 0 530.13 503.97 8.51 o -4 4 0 3226.22 3119.02 30.41 o -3 4 0 119.49 107.28 4.16 o -2 4 0 315.06 315.25 4.39 o -1 4 0 543.85 502.82 7.06 o 0 4 0 57.33 52.81 2.15 o 1 4 0 20.37 31.62 2.02 o 2 4 0 14.03 13.74 5.28 o 3 4 0 62.24 60.94 6.04 o 4 4 0 351.50 335.00 11.33 o 5 4 0 34.17 52.21 10.30 o 6 4 0 56.03 65.15 11.48 o 7 4 0 933.67 991.83 32.07 o -10 5 0 77.92 83.27 12.43 o -9 5 0 1691.59 1724.14 31.05 o -8 5 0 53.74 49.93 6.51 o -7 5 0 1610.63 1575.72 27.29 o -6 5 0 507.25 496.37 12.52 o -5 5 0 3019.15 2889.50 28.75 o -4 5 0 1344.81 1301.26 14.83 o -3 5 0 2098.83 2097.86 19.24 o -2 5 0 6077.35 5965.19 57.65 o -1 5 0 2042.99 2070.54 19.66 o 0 5 0 4802.47 4763.42 42.39 o 1 5 0 1283.36 1232.46 12.93 o 2 5 0 157.89 174.82 6.62 o 3 5 0 2152.30 2106.52 27.52 o 4 5 0 318.99 315.58 12.01 o 5 5 0 282.89 306.71 10.01 o 6 5 0 2.20 7.05 6.98 o -10 6 0 53.58 57.67 12.15 o -9 6 0 77.46 81.05 8.33 o -8 6 0 61.05 62.28 7.21 o -7 6 0 195.89 191.63 11.65 o -6 6 0 27.50 31.36 5.55 o -5 6 0 930.78 890.37 14.33 o -4 6 0 143.80 140.20 4.30 o -3 6 0 55.72 71.72 3.48 o -2 6 0 3268.62 3275.33 33.37 o -1 6 0 2081.54 2109.12 22.89 o 0 6 0 2092.67 2050.84 22.48 o 1 6 0 1105.01 1061.74 16.25 o 2 6 0 2637.03 2694.03 34.08 o 3 6 0 971.25 972.84 16.37 o 4 6 0 746.93 751.49 23.21 o 5 6 0 1237.64 1196.44 30.40 o -10 7 0 64.99 52.33 12.66 o -9 7 0 277.04 302.08 13.19 o -8 7 0 72.64 80.94 11.65 o -7 7 0 192.61 186.06 9.56 o -6 7 0 70.55 70.02 6.87 o -5 7 0 144.83 142.91 6.45 o -4 7 0 978.35 948.17 15.17 o -3 7 0 71.76 73.51 3.98 o -2 7 0 114.58 112.38 5.14 o -1 7 0 24.57 30.41 4.28 o 0 7 0 485.11 456.18 10.24 o 1 7 0 75.13 70.18 5.59 o 2 7 0 411.42 398.56 10.49 o 3 7 0 1031.94 1006.88 17.68 o 4 7 0 491.50 478.24 12.84 o -9 8 0 18.92 35.52 16.51 o -8 8 0 126.75 134.29 9.56 o -7 8 0 162.62 165.01 9.49 o -6 8 0 1.38 6.30 4.78 o -5 8 0 54.64 54.07 5.40 o -4 8 0 796.69 764.38 13.82 o -3 8 0 32.97 41.71 4.98 o -2 8 0 506.31 444.23 56.44 o -1 8 0 117.91 111.47 6.22 o 0 8 0 923.14 878.94 15.44 o 1 8 0 77.15 78.97 6.38 o 2 8 0 7.69 11.03 5.76 o -8 9 0 246.30 255.53 16.68 o -7 9 0 317.10 300.02 12.48 o -6 9 0 590.91 586.90 13.06 o -5 9 0 1.69 2.44 8.57 o -4 9 0 157.83 155.21 7.35 o -3 9 0 65.14 67.91 8.12 o -2 9 0 81.87 75.40 8.41 o -1 9 0 35.02 39.53 5.79 o 0 9 0 98.31 87.41 7.75 o 1 9 0 124.94 132.12 8.06 o -7 10 0 159.47 159.56 10.71 o -6 10 0 580.40 598.80 22.06 o -5 10 0 524.64 526.96 16.79 o -4 10 0 491.97 515.41 16.52 o -3 10 0 126.11 121.87 16.51 o -2 10 0 558.60 576.25 30.30 o -1 10 0 83.67 81.00 10.05 o 1 -10 1 14.22 13.43 8.65 o 2 -10 1 166.39 162.81 10.97 o 3 -10 1 10.96 14.01 8.06 o 4 -10 1 104.88 102.06 17.10 o 5 -10 1 14.46 4.56 7.77 o 6 -10 1 11.82 8.41 5.79 o 7 -10 1 35.83 20.00 7.80 o -1 -9 1 1404.75 1386.70 27.07 o 0 -9 1 239.86 279.38 9.82 o 1 -9 1 327.37 350.16 15.24 o 2 -9 1 1628.46 1647.34 32.06 o 3 -9 1 258.93 226.18 18.51 o 4 -9 1 412.09 405.98 10.51 o 5 -9 1 524.59 517.23 11.92 o 6 -9 1 319.85 305.30 9.92 o 7 -9 1 238.60 244.37 11.73 o 8 -9 1 149.30 158.38 10.37 o -3 -8 1 23.62 26.77 6.93 o -2 -8 1 28.34 20.38 5.87 o -1 -8 1 174.65 168.98 7.77 o 0 -8 1 216.92 227.88 8.58 o 1 -8 1 587.12 609.46 12.33 o 2 -8 1 250.85 260.71 8.33 o 3 -8 1 1541.19 1511.51 18.27 o 4 -8 1 1116.27 1089.26 17.13 o 5 -8 1 297.18 302.83 9.09 o 6 -8 1 1451.61 1453.03 21.58 o 7 -8 1 1053.16 1021.11 21.48 o 8 -8 1 367.70 410.43 14.22 o 9 -8 1 201.91 252.18 17.61 o -4 -7 1 9.51 3.79 6.00 o -3 -7 1 587.38 583.11 15.79 o -2 -7 1 16.06 17.37 5.10 o -1 -7 1 29.24 17.98 4.76 o 0 -7 1 429.92 437.89 17.49 o 1 -7 1 133.02 137.11 6.16 o 2 -7 1 34.85 31.10 3.35 o 3 -7 1 10.71 7.38 3.06 o 4 -7 1 284.16 281.14 5.64 o 5 -7 1 323.05 319.01 10.87 o 6 -7 1 715.34 743.32 16.76 o 7 -7 1 667.62 713.32 16.86 o 8 -7 1 1254.97 1330.78 25.68 o 9 -7 1 80.11 90.64 12.43 o 10 -7 1 639.85 716.08 28.02 o -5 -6 1 1.03 7.91 5.93 o -4 -6 1 94.16 92.65 6.81 o -3 -6 1 50.42 61.60 9.73 o -2 -6 1 665.91 587.17 11.81 o -1 -6 1 343.45 327.79 8.76 o 0 -6 1 196.05 194.70 6.99 o 1 -6 1 444.27 397.68 7.12 o 2 -6 1 1224.33 1218.37 17.00 o 3 -6 1 53.22 58.95 2.82 o 4 -6 1 869.53 836.45 9.58 o 5 -6 1 321.49 318.78 5.58 o 6 -6 1 45.08 39.71 5.66 o 7 -6 1 101.94 96.66 7.24 o 8 -6 1 9.90 4.20 5.73 o 9 -6 1 338.70 301.13 17.33 o 10 -6 1 148.57 144.04 14.46 o -6 -5 1 181.85 173.25 10.38 o -5 -5 1 2933.66 2884.07 45.04 o -4 -5 1 353.17 333.05 9.49 o -3 -5 1 623.08 587.01 11.64 o -2 -5 1 1650.37 1666.83 22.41 o -1 -5 1 130.48 149.92 5.93 o 0 -5 1 195.23 200.92 5.06 o 1 -5 1 16.70 17.11 2.33 o 2 -5 1 391.84 435.36 9.46 o 3 -5 1 391.92 376.14 5.42 o 4 -5 1 7.03 8.58 1.96 o 5 -5 1 12.87 13.46 2.29 o 6 -5 1 1253.16 1238.00 14.25 o 7 -5 1 115.00 112.28 9.45 o 8 -5 1 45.05 53.92 6.58 o 9 -5 1 57.68 49.34 10.30 o 10 -5 1 7.33 4.95 9.28 o -7 -4 1 413.00 376.88 27.26 o -6 -4 1 497.81 491.28 30.64 o -5 -4 1 1590.49 1537.36 26.76 o -4 -4 1 2155.15 2174.02 49.91 o -3 -4 1 2717.30 2691.12 33.00 o -2 -4 1 2794.15 2712.96 32.60 o -1 -4 1 3853.61 3930.93 50.41 o 0 -4 1 9420.51 9797.93 105.19 o 1 -4 1 294.19 387.27 5.11 o 2 -4 1 2320.72 2265.39 22.71 o 3 -4 1 986.24 965.44 12.10 o 4 -4 1 128.81 127.27 3.37 o 5 -4 1 1435.09 1425.88 15.53 o 6 -4 1 0.74 5.19 3.08 o 7 -4 1 9.89 13.70 3.69 o 8 -4 1 0.43 -1.66 5.03 o 9 -4 1 1.40 5.29 8.16 o 10 -4 1 71.71 76.69 11.37 o -7 -3 1 80.98 65.38 11.76 o -6 -3 1 742.35 706.07 23.86 o -5 -3 1 584.20 556.46 19.81 o -4 -3 1 64.91 77.06 6.20 o -3 -3 1 2675.18 2639.11 32.07 o -2 -3 1 1424.19 1353.70 21.64 o -1 -3 1 7325.33 7608.25 83.37 o 0 -3 1 9322.77 9540.78 90.06 o 1 -3 1 3214.06 3199.36 27.47 o 2 -3 1 2764.15 2593.43 25.32 o 3 -3 1 4934.71 4976.74 46.80 o 4 -3 1 5017.74 5052.46 54.99 o 5 -3 1 1254.99 1253.06 21.89 o 6 -3 1 1037.29 1018.04 19.89 o 7 -3 1 4514.03 4590.35 63.67 o 8 -3 1 81.46 81.57 6.10 o 9 -3 1 423.15 418.83 18.45 o 10 -3 1 396.30 383.05 18.85 o -8 -2 1 29.81 30.83 11.42 o -7 -2 1 290.39 306.64 17.33 o -6 -2 1 167.93 155.63 11.70 o -5 -2 1 253.61 245.60 13.84 o -4 -2 1 70.48 81.61 4.54 o -3 -2 1 656.31 720.21 10.51 o -2 -2 1 874.76 971.38 12.76 o -1 -2 1 7678.38 8005.70 86.98 o 0 -2 1 3327.66 3567.81 33.14 o 1 -2 1 770.60 699.90 7.81 o 2 -2 1 1323.64 1289.35 14.95 o 3 -2 1 239.94 213.10 5.21 o 4 -2 1 1793.29 1736.72 33.82 o 5 -2 1 713.34 710.34 17.05 o 6 -2 1 2237.72 2111.56 42.48 o 7 -2 1 354.51 343.78 13.22 o 8 -2 1 1487.73 1443.72 19.87 o 9 -2 1 1184.93 1192.37 59.81 o 10 -2 1 70.02 86.31 10.80 o -9 -1 1 99.07 68.87 11.08 o -8 -1 1 8.50 23.35 10.24 o -7 -1 1 75.69 85.18 10.47 o -6 -1 1 639.50 672.98 15.56 o -5 -1 1 1238.03 1253.53 20.32 o -4 -1 1 14.47 22.39 5.57 o -3 -1 1 10.55 16.32 4.56 o -2 -1 1 367.21 395.66 8.04 o -1 -1 1 860.68 892.16 13.52 o 0 -1 1 657.63 722.70 7.30 o 1 -1 1 21.12 20.34 1.02 o 2 -1 1 5581.30 5855.69 75.11 o 3 -1 1 25.86 40.40 3.49 o 4 -1 1 606.24 703.70 16.37 o 5 -1 1 1009.30 1152.70 25.32 o 6 -1 1 1294.85 1324.75 21.08 o 7 -1 1 55.50 56.58 5.43 o 8 -1 1 928.53 902.43 24.76 o 9 -1 1 293.76 299.72 15.47 o -9 0 1 287.35 282.07 22.06 o -8 0 1 56.21 61.61 10.24 o -7 0 1 1473.26 1503.31 25.15 o -6 0 1 155.59 164.71 7.19 o -5 0 1 1093.48 1105.86 18.39 o -4 0 1 830.39 802.05 13.65 o -3 0 1 66.50 75.00 5.06 o -2 0 1 377.91 386.26 9.40 o 0 0 1 255.64 -0.10 0.24 o 1 0 1 182.85 208.41 2.84 o 2 0 1 2330.75 2358.73 44.90 o 3 0 1 794.02 896.35 19.30 o 4 0 1 805.48 796.09 18.68 o 5 0 1 6.68 7.76 5.06 o 6 0 1 2994.47 3052.52 43.18 o 7 0 1 107.19 114.70 6.72 o 8 0 1 793.34 768.46 23.24 o 9 0 1 143.09 135.71 12.15 o -9 1 1 467.12 453.66 13.30 o -8 1 1 126.98 129.66 5.93 o -7 1 1 4617.00 4695.11 53.38 o -6 1 1 788.24 793.28 21.16 o -5 1 1 2842.49 2825.11 58.01 o -4 1 1 4762.65 5012.06 98.07 o -3 1 1 4837.45 4976.39 96.55 o -2 1 1 3248.22 3298.12 47.03 o -1 1 1 1914.89 2019.25 23.63 o 0 1 1 4156.53 4475.53 51.08 o 1 1 1 1196.35 1357.28 31.10 o 2 1 1 277.58 281.08 6.50 o 3 1 1 2334.19 2488.10 29.45 o 4 1 1 811.30 886.74 15.55 o 5 1 1 7.74 14.23 4.64 o 6 1 1 1681.57 1698.76 28.00 o 7 1 1 42.89 44.78 6.24 o 8 1 1 424.93 379.17 17.39 o -9 2 1 37.33 21.53 6.22 o -8 2 1 680.29 677.43 16.63 o -7 2 1 78.82 85.37 8.66 o -6 2 1 1009.44 1026.08 30.95 o -5 2 1 5066.53 5083.57 78.69 o -4 2 1 581.52 564.74 9.70 o -3 2 1 4646.44 4534.79 59.92 o -2 2 1 52297.13 55540.42 628.19 o -1 2 1 7325.98 7391.51 63.38 o 0 2 1 5951.12 6018.00 58.64 o 1 2 1 6317.07 6641.43 64.84 o 2 2 1 9580.81 9701.45 116.31 o 3 2 1 1090.94 1048.05 14.33 o 4 2 1 4447.73 4502.69 52.82 o 5 2 1 796.69 803.65 15.97 o 6 2 1 95.88 122.38 10.30 o 7 2 1 812.30 814.43 25.38 o 8 2 1 2.94 -7.76 8.66 o -10 3 1 4.43 12.27 9.23 o -9 3 1 1085.95 1082.76 31.06 o -8 3 1 2.08 0.23 6.86 o -7 3 1 409.69 406.62 10.20 o -6 3 1 75.77 80.08 4.54 o -5 3 1 316.87 323.15 6.50 o -4 3 1 1758.29 1941.38 23.61 o -3 3 1 1862.82 1891.46 17.05 o -2 3 1 802.92 865.82 8.76 o -1 3 1 5413.04 5469.12 54.75 o 0 3 1 165.38 165.81 3.91 o 1 3 1 2407.68 2357.11 29.95 o 2 3 1 6231.97 6563.52 75.32 o 3 3 1 1683.07 1649.93 21.57 o 4 3 1 1067.49 1095.82 16.32 o 5 3 1 806.26 760.19 23.18 o 6 3 1 2344.68 2352.54 52.49 o -10 4 1 295.15 286.33 17.67 o -9 4 1 37.07 38.22 6.99 o -8 4 1 37.92 42.07 6.46 o -7 4 1 946.49 967.41 19.21 o -6 4 1 201.85 203.76 6.03 o -5 4 1 1198.18 1188.05 15.49 o -4 4 1 2718.33 2949.68 28.64 o -3 4 1 1141.63 1294.45 11.37 o -2 4 1 950.57 984.83 10.19 o -1 4 1 35.77 39.00 2.00 o 0 4 1 492.21 529.57 7.64 o 1 4 1 989.13 931.35 21.46 o 2 4 1 24.98 36.53 2.81 o 3 4 1 447.13 467.20 12.23 o 4 4 1 579.19 584.90 14.32 o 5 4 1 13.44 7.95 10.92 o 6 4 1 574.77 575.76 22.51 o -10 5 1 16.20 12.48 7.54 o -9 5 1 207.37 216.15 11.11 o -8 5 1 133.22 138.94 8.48 o -7 5 1 355.29 356.94 11.48 o -6 5 1 30.10 25.52 5.11 o -5 5 1 553.32 583.44 13.19 o -4 5 1 930.28 955.34 11.52 o -3 5 1 2290.19 2298.15 21.66 o -2 5 1 6.03 6.25 2.09 o -1 5 1 119.25 137.18 5.12 o 0 5 1 537.46 520.62 7.53 o 1 5 1 459.37 449.37 7.69 o 2 5 1 12.53 11.74 6.61 o 3 5 1 173.74 149.54 8.19 o 4 5 1 259.97 254.29 11.02 o 5 5 1 22.74 33.69 7.44 o 6 5 1 22.24 27.96 12.15 o -10 6 1 164.27 199.38 16.01 o -9 6 1 1096.06 1195.58 24.67 o -8 6 1 95.09 99.30 8.16 o -7 6 1 1599.53 1614.04 28.58 o -6 6 1 649.06 654.57 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