#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230619.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_2230619_Fobs loop_ _publ_author_name 'Suleiman Gwaram, Nura' 'Khaledi, Hamid' 'Mohd Ali, Hapipah' _publ_section_title ; Bis(\m-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[bromidocopper(II)] monohydrate ; _journal_coeditor_code EZ2243 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m931 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.528 _cell_angle_gamma 90.000 _cell_length_a 20.7544 _cell_length_b 8.2492 _cell_length_c 18.5214 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file ez2243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.12 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 14363.35 13979.54 395.01 o 4 0 0 141199.94 135473.48 3706.34 o 6 0 0 12110.62 13550.15 396.33 o 8 0 0 28216.62 29243.02 832.95 o 10 0 0 53886.17 54985.64 1541.51 o 12 0 0 48936.16 51014.67 1443.57 o 14 0 0 51175.14 50600.79 1441.32 o 16 0 0 19122.95 18957.95 589.99 o 18 0 0 6977.21 6823.16 277.24 o 20 0 0 173.98 207.94 169.14 o 22 0 0 5349.35 5294.30 495.92 o 1 1 0 1472.32 1201.63 45.73 o 3 1 0 2530.47 2797.29 81.30 o 5 1 0 59.54 121.83 17.68 o 7 1 0 47269.70 45711.52 902.20 o 9 1 0 2582.16 2507.29 106.04 o 11 1 0 11884.00 12004.40 265.87 o 13 1 0 5362.78 5354.48 146.10 o 15 1 0 21.38 52.88 40.35 o 17 1 0 4711.81 4802.85 202.60 o 19 1 0 8154.83 8457.46 436.24 o 21 1 0 8000.53 8099.16 330.54 o 0 2 0 16009.23 16287.79 563.95 o 2 2 0 42714.11 42836.06 1283.94 o 4 2 0 25604.01 26111.82 569.56 o 6 2 0 67765.51 64912.63 1787.36 o 8 2 0 24081.72 23621.40 480.78 o 10 2 0 13122.22 13227.35 313.27 o 12 2 0 4.07 5.26 30.53 o 14 2 0 35.73 62.39 37.64 o 16 2 0 24150.53 24155.99 569.57 o 18 2 0 1654.02 1707.36 178.21 o 20 2 0 26557.57 25668.69 810.78 o 22 2 0 146.04 214.67 137.18 o 1 3 0 29897.55 28050.53 611.80 o 3 3 0 4269.49 4319.73 204.71 o 5 3 0 19065.73 19435.79 535.21 o 7 3 0 3579.17 3677.23 121.49 o 9 3 0 8038.36 7665.26 220.08 o 11 3 0 916.85 992.07 55.05 o 13 3 0 18031.54 18791.27 448.22 o 15 3 0 7263.02 7334.40 268.68 o 17 3 0 3838.24 4122.96 227.98 o 19 3 0 1694.25 1713.89 158.26 o 21 3 0 7.81 42.91 98.83 o 0 4 0 11324.51 10790.53 625.23 o 2 4 0 69.30 84.83 32.66 o 4 4 0 4190.05 4317.98 141.45 o 6 4 0 72.83 94.88 30.00 o 8 4 0 406.29 403.05 44.01 o 10 4 0 2677.21 2701.62 116.17 o 12 4 0 501.00 568.88 64.09 o 14 4 0 1463.58 1256.30 130.32 o 16 4 0 324.71 219.23 149.31 o 18 4 0 2127.30 2241.91 179.94 o 20 4 0 237.74 239.29 147.29 o 1 5 0 14686.80 14398.40 308.93 o 3 5 0 46.52 23.47 27.30 o 5 5 0 8553.71 8319.57 215.22 o 7 5 0 9903.80 9657.52 466.46 o 9 5 0 5834.05 6078.46 177.23 o 11 5 0 624.96 568.61 72.87 o 13 5 0 8997.18 8947.76 419.83 o 15 5 0 6519.87 6499.99 343.40 o 17 5 0 351.41 283.95 103.70 o 19 5 0 1402.20 1576.45 165.09 o 0 6 0 5811.83 6182.69 224.46 o 2 6 0 1243.27 1146.81 78.66 o 4 6 0 104.04 152.60 36.17 o 6 6 0 8243.47 8092.01 269.52 o 8 6 0 118.06 127.94 57.03 o 10 6 0 2012.59 2036.62 144.23 o 12 6 0 733.46 895.80 170.48 o 14 6 0 1985.86 2076.47 170.84 o 16 6 0 4269.83 4200.72 304.04 o 18 6 0 47.96 45.90 78.64 o 1 7 0 1936.14 1863.04 87.61 o 3 7 0 1315.12 1435.19 102.97 o 5 7 0 27.03 -34.69 66.07 o 7 7 0 7434.26 7531.75 254.56 o 9 7 0 11.41 48.52 63.38 o 11 7 0 2196.44 2386.64 267.94 o 13 7 0 81.96 82.25 94.85 o 15 7 0 1641.64 1519.94 161.85 o 17 7 0 1032.59 984.83 151.61 o 0 8 0 44422.79 43463.39 1259.57 o 2 8 0 3.79 56.58 61.69 o 4 8 0 14473.82 14295.03 454.62 o 6 8 0 28.88 3.35 62.13 o 8 8 0 1741.60 1723.93 158.45 o 10 8 0 8436.80 8743.03 436.10 o 12 8 0 6041.33 6384.48 302.53 o 14 8 0 16495.62 15343.82 1650.76 o 1 9 0 1628.01 1824.74 195.07 o 3 9 0 5505.21 6064.29 273.39 o 5 9 0 44.91 46.82 74.95 o 7 9 0 4779.74 5067.57 228.88 o 9 9 0 1687.62 2191.17 185.66 o 11 9 0 371.64 323.44 118.83 o 0 10 0 1835.60 1252.14 251.46 o 2 10 0 3881.49 4248.94 306.89 o 4 10 0 2167.98 2522.45 241.00 o 6 10 0 16094.45 15942.48 761.04 o -23 1 1 2565.61 2959.96 379.12 o -21 1 1 4027.91 3933.36 214.82 o -19 1 1 4434.30 4593.72 194.53 o -17 1 1 3505.38 3598.34 129.39 o -15 1 1 7360.90 7529.80 192.57 o -13 1 1 27535.36 27382.41 567.95 o -11 1 1 1860.22 2170.70 79.75 o -9 1 1 8010.36 7859.02 179.18 o -7 1 1 4420.34 4003.67 98.83 o -5 1 1 58126.87 57088.43 1218.90 o -3 1 1 6709.91 6786.45 155.97 o -1 1 1 159298.16 142399.03 3835.02 o 1 1 1 30985.19 30941.10 756.98 o 3 1 1 7141.42 7708.65 316.24 o 5 1 1 27383.56 27303.54 543.41 o 7 1 1 47646.70 48898.56 965.19 o 9 1 1 23958.18 24317.32 496.94 o 11 1 1 1174.29 1615.74 70.77 o 13 1 1 22266.17 22567.20 477.31 o 15 1 1 5561.13 5770.06 161.72 o 17 1 1 4795.90 4713.09 189.72 o 19 1 1 3056.33 3588.56 213.44 o 21 1 1 1678.26 1694.63 216.61 o -22 2 1 21.17 -113.48 113.48 o -20 2 1 9459.04 9835.11 377.67 o -18 2 1 0.17 -7.57 61.60 o -16 2 1 8243.13 8439.83 238.45 o -14 2 1 702.17 790.37 57.85 o -12 2 1 2852.28 2910.60 97.61 o -10 2 1 24429.96 26731.03 546.26 o -8 2 1 255.22 243.75 26.24 o -6 2 1 61908.51 62878.39 1231.89 o -4 2 1 311.51 401.03 49.64 o -2 2 1 2569.10 2555.68 90.26 o 0 2 1 242.43 263.25 26.94 o 2 2 1 44642.57 42743.96 1094.56 o 4 2 1 3935.13 3934.28 104.27 o 6 2 1 34020.15 31961.07 919.05 o 8 2 1 18306.62 18936.11 394.58 o 10 2 1 7475.48 7334.08 173.66 o 12 2 1 2790.19 2859.49 99.03 o 14 2 1 2273.83 2253.84 106.76 o 16 2 1 6061.49 6033.36 235.42 o 18 2 1 1548.71 1475.56 118.44 o 20 2 1 4349.18 4734.32 325.63 o 22 2 1 15.22 44.15 133.62 o -21 3 1 19320.80 17909.39 609.32 o -19 3 1 9483.70 9306.87 365.98 o -17 3 1 12634.55 12558.80 443.37 o -15 3 1 833.93 926.27 74.95 o -13 3 1 4921.69 4953.27 138.38 o -11 3 1 12646.38 12619.91 279.36 o -9 3 1 830.48 966.46 91.66 o -7 3 1 50704.30 48951.36 1366.63 o -5 3 1 2030.87 2675.27 90.66 o -3 3 1 40802.50 40775.53 901.51 o -1 3 1 4572.97 4218.62 110.85 o 1 3 1 176.62 186.66 25.08 o 3 3 1 68947.34 68149.53 1331.47 o 5 3 1 831.53 620.94 41.16 o 7 3 1 34489.21 33785.60 1132.37 o 9 3 1 5450.58 5535.72 157.14 o 11 3 1 2444.38 2710.26 125.14 o 13 3 1 5407.32 5695.29 173.76 o 15 3 1 423.13 416.72 97.51 o 17 3 1 2550.69 2548.88 208.34 o 19 3 1 10385.05 10315.44 396.71 o 21 3 1 4131.78 4602.96 336.46 o -20 4 1 61.54 -54.01 96.06 o -18 4 1 2328.67 2300.69 179.70 o -16 4 1 1179.55 1144.63 131.60 o -14 4 1 26581.21 26762.24 706.70 o -12 4 1 15429.32 15786.81 383.47 o -10 4 1 24444.60 24039.93 820.15 o -8 4 1 15059.77 15210.46 398.12 o -6 4 1 2171.74 2490.60 153.72 o -4 4 1 20415.81 18523.68 586.78 o -2 4 1 5847.17 5875.32 154.08 o 0 4 1 110925.46 104028.48 4516.81 o 2 4 1 36.15 11.24 14.88 o 4 4 1 19958.94 19316.79 398.13 o 6 4 1 1253.48 1592.10 74.19 o 8 4 1 1049.76 953.84 62.34 o 10 4 1 27758.22 29292.45 742.47 o 12 4 1 14299.84 14329.36 355.94 o 14 4 1 31299.83 30264.59 923.05 o 16 4 1 1971.39 2103.20 173.01 o 18 4 1 432.60 407.34 105.81 o 20 4 1 128.07 170.18 105.04 o -19 5 1 1869.96 1825.21 173.63 o -17 5 1 13419.97 13449.46 516.63 o -15 5 1 94.43 135.36 84.24 o -13 5 1 19607.95 19218.08 531.61 o -11 5 1 9628.08 9537.14 294.38 o -9 5 1 3540.52 3689.22 180.18 o -7 5 1 38328.31 38706.45 858.77 o -5 5 1 5.11 58.98 54.24 o -3 5 1 8754.72 8929.27 323.49 o -1 5 1 26855.12 26970.35 603.26 o 1 5 1 12923.91 12660.36 405.82 o 3 5 1 35218.12 33022.52 1035.53 o 5 5 1 418.93 450.11 37.68 o 7 5 1 20237.22 20638.24 480.43 o 9 5 1 6696.40 6743.94 232.06 o 11 5 1 5416.76 5467.16 316.95 o 13 5 1 8334.91 8472.70 458.85 o 15 5 1 41.87 115.93 87.39 o 17 5 1 11395.00 11342.57 521.12 o 19 5 1 4475.85 4477.88 269.15 o -18 6 1 228.15 285.64 112.25 o -16 6 1 8185.65 8364.76 348.38 o -14 6 1 31.18 66.33 85.21 o -12 6 1 82.40 33.47 42.29 o -10 6 1 9271.31 10222.33 533.67 o -8 6 1 5444.33 5841.35 279.03 o -6 6 1 53041.79 50422.56 1754.59 o -4 6 1 527.94 463.19 62.19 o -2 6 1 12320.66 12211.11 274.69 o 0 6 1 919.97 1119.92 63.01 o 2 6 1 7229.15 7259.14 179.03 o 4 6 1 7174.41 7130.79 319.49 o 6 6 1 38235.27 39543.26 881.15 o 8 6 1 20841.90 21087.47 567.90 o 10 6 1 9924.40 9505.75 356.80 o 12 6 1 732.67 762.11 114.10 o 14 6 1 105.32 219.51 96.13 o 16 6 1 9521.54 9133.14 460.12 o 18 6 1 374.36 344.54 120.81 o -17 7 1 3844.42 3431.45 237.30 o -15 7 1 6174.49 6140.72 302.99 o -13 7 1 17506.57 17155.36 720.92 o -11 7 1 1554.80 1800.26 154.06 o -9 7 1 5124.74 5321.56 205.59 o -7 7 1 33.24 52.90 59.65 o -5 7 1 9065.95 9378.83 292.56 o -3 7 1 8217.97 7996.23 378.40 o -1 7 1 18450.14 18298.21 641.06 o 1 7 1 12288.30 12670.24 291.04 o 3 7 1 10766.12 10885.38 283.16 o 5 7 1 690.04 775.47 96.50 o 7 7 1 1322.50 1576.74 112.75 o 9 7 1 7033.21 6534.39 280.78 o 11 7 1 27.56 69.36 110.27 o 13 7 1 17651.61 18149.71 617.72 o 15 7 1 956.78 993.75 143.92 o -14 8 1 6659.35 6880.63 340.93 o -12 8 1 1649.44 1828.59 170.48 o -10 8 1 2796.23 2778.93 245.48 o -8 8 1 27.59 -33.27 77.32 o -6 8 1 21.88 97.52 66.74 o -4 8 1 6298.83 6041.31 246.05 o -2 8 1 22.02 -14.94 57.85 o 0 8 1 4197.63 4708.57 186.03 o 2 8 1 381.77 380.16 76.02 o 4 8 1 2188.23 2067.41 131.11 o 6 8 1 563.37 368.29 108.48 o 8 8 1 121.51 -55.22 90.74 o 10 8 1 3214.56 2848.88 238.78 o 12 8 1 248.34 141.66 162.99 o 14 8 1 2906.96 3211.43 234.42 o -11 9 1 1239.77 1463.82 166.28 o -9 9 1 869.17 848.21 132.49 o -7 9 1 9326.65 8446.27 295.97 o -5 9 1 1074.95 1119.47 131.57 o -3 9 1 2522.09 2800.57 162.27 o -1 9 1 2122.76 2396.24 339.77 o 1 9 1 2298.90 2408.48 331.96 o 3 9 1 21.21 -79.27 89.00 o 5 9 1 3359.75 3573.63 219.51 o 7 9 1 5277.40 6042.29 371.26 o 9 9 1 1056.24 1000.82 294.63 o 11 9 1 2431.81 2540.22 257.70 o -6 10 1 526.32 647.92 129.99 o -4 10 1 18.26 -17.72 117.32 o -2 10 1 112.35 112.14 126.10 o 0 10 1 95.21 -13.21 118.49 o 2 10 1 1.64 122.13 137.69 o 4 10 1 463.80 463.48 122.72 o 6 10 1 11.71 83.44 138.49 o -24 0 2 3376.52 3404.15 401.63 o -22 0 2 8782.16 9194.43 620.04 o -20 0 2 501.67 497.63 93.42 o -18 0 2 6415.76 6662.85 262.78 o -16 0 2 1911.70 1968.46 130.43 o -14 0 2 45789.61 46528.20 1329.16 o -12 0 2 8455.32 8056.81 271.42 o -10 0 2 40562.36 39520.94 1115.84 o -8 0 2 4608.98 5758.71 259.52 o -6 0 2 8361.89 9148.44 275.18 o -4 0 2 70110.55 67212.36 2246.75 o -2 0 2 39739.49 37247.48 2550.90 o 2 0 2 6270.90 6023.20 479.96 o 4 0 2 21368.96 21367.35 736.60 o 6 0 2 3785.85 4485.77 179.27 o 8 0 2 23601.04 24398.95 703.05 o 10 0 2 41291.63 41440.70 1450.22 o 12 0 2 56231.57 55344.35 1566.11 o 14 0 2 41939.94 40583.60 1169.28 o 16 0 2 7908.93 7946.02 370.52 o 18 0 2 5095.40 4339.40 405.97 o 20 0 2 165.93 259.42 180.47 o -23 1 2 3937.12 4217.00 305.37 o -21 1 2 3974.07 4375.50 204.98 o -19 1 2 3628.14 3869.61 142.23 o -17 1 2 11749.09 12001.48 285.10 o -15 1 2 53.47 108.80 40.42 o -13 1 2 8932.32 8970.44 213.25 o -11 1 2 13137.60 13784.81 298.93 o -9 1 2 1567.86 1729.30 74.49 o -7 1 2 55685.97 54405.55 1067.80 o -5 1 2 64684.57 62470.79 1881.77 o -3 1 2 7560.68 7979.85 205.10 o -1 1 2 2223.79 2031.14 89.63 o 1 1 2 423.25 490.19 49.95 o 3 1 2 71926.22 72110.90 1986.70 o 5 1 2 24.10 39.95 16.79 o 7 1 2 59897.02 61820.16 1215.18 o 9 1 2 262.67 174.27 29.38 o 11 1 2 18549.15 18756.95 398.77 o 13 1 2 4703.03 4934.18 139.88 o 15 1 2 117.01 178.84 55.97 o 17 1 2 9368.70 9458.38 299.67 o 19 1 2 8805.93 8665.43 341.13 o 21 1 2 4073.55 4230.38 310.49 o -22 2 2 3590.36 3362.48 220.78 o -20 2 2 26464.05 25466.99 826.35 o -18 2 2 30.44 123.80 58.06 o -16 2 2 15839.74 15926.94 357.55 o -14 2 2 56.55 91.36 37.55 o -12 2 2 1580.46 1615.00 71.93 o -10 2 2 28350.88 29163.25 592.37 o -8 2 2 39098.31 40487.53 878.62 o -6 2 2 85328.67 86085.77 1835.54 o -4 2 2 118463.12 118122.02 4022.09 o -2 2 2 44792.63 45395.68 971.48 o 0 2 2 4353.76 5065.70 121.87 o 2 2 2 45131.20 46131.81 1136.79 o 4 2 2 1314.55 1557.38 62.36 o 6 2 2 116455.81 115284.63 2243.36 o 8 2 2 6195.88 5734.29 138.38 o 10 2 2 14850.66 14990.57 322.65 o 12 2 2 1180.81 1207.56 63.88 o 14 2 2 49.19 94.92 75.16 o 16 2 2 6506.36 6467.01 230.77 o 18 2 2 45.75 64.78 71.10 o 20 2 2 8573.71 8529.00 842.75 o -23 3 2 5347.26 5067.60 324.50 o -21 3 2 1508.60 1603.05 163.60 o -19 3 2 691.44 721.32 120.41 o -17 3 2 3891.56 3867.27 177.66 o -15 3 2 8356.12 8222.22 231.24 o -13 3 2 26939.52 26780.52 557.46 o -11 3 2 2400.05 2522.31 124.09 o -9 3 2 14647.82 14437.49 452.79 o -7 3 2 3177.68 3620.25 150.88 o -5 3 2 21242.76 22080.19 828.60 o -3 3 2 7580.68 7425.86 179.07 o -1 3 2 24836.30 25082.09 695.69 o 1 3 2 19067.02 17666.80 520.16 o 3 3 2 2812.20 2402.87 85.29 o 5 3 2 2909.72 2712.81 115.47 o 7 3 2 3569.85 3712.27 124.61 o 9 3 2 18822.50 18757.16 428.01 o 11 3 2 259.52 311.94 67.26 o 13 3 2 23841.35 24389.99 638.95 o 15 3 2 3513.36 3658.75 174.97 o 17 3 2 1823.45 1590.31 146.37 o 19 3 2 170.16 168.47 98.44 o -22 4 2 1389.69 1524.10 169.87 o -20 4 2 9.17 26.60 95.37 o -18 4 2 1659.05 1793.51 158.86 o -16 4 2 666.64 639.83 98.35 o -14 4 2 5553.74 5641.64 234.28 o -12 4 2 274.92 290.99 58.82 o -10 4 2 3197.03 3276.32 235.77 o -8 4 2 100.43 155.96 42.09 o -6 4 2 87.21 127.69 45.08 o -4 4 2 767.24 818.57 47.47 o -2 4 2 2924.29 3359.93 101.15 o 0 4 2 10456.76 10402.60 247.90 o 2 4 2 788.49 923.81 48.29 o 4 4 2 9534.09 9697.75 238.02 o 6 4 2 196.12 178.46 36.64 o 8 4 2 2070.17 2286.29 94.95 o 12 4 2 270.05 152.63 59.39 o 14 4 2 602.20 809.40 107.90 o 16 4 2 3177.55 2939.98 195.39 o 18 4 2 8.42 45.68 96.78 o 20 4 2 748.87 760.33 136.45 o -21 5 2 7651.31 7758.45 352.17 o -19 5 2 3546.64 3708.09 239.32 o -17 5 2 3.55 8.78 62.29 o -15 5 2 3692.86 3813.95 180.90 o -13 5 2 11294.92 11139.37 339.22 o -11 5 2 6085.11 6186.03 214.60 o -9 5 2 1696.46 1660.74 143.89 o -7 5 2 22633.95 21702.74 554.67 o -5 5 2 4314.43 4437.00 131.72 o -3 5 2 2205.52 2347.81 91.84 o -1 5 2 9466.74 8516.25 215.37 o 1 5 2 16815.80 15017.38 589.46 o 3 5 2 78.15 69.98 27.89 o 5 5 2 11280.79 11050.81 399.67 o 7 5 2 15867.20 16197.54 591.29 o 9 5 2 4134.20 4212.83 143.26 o 11 5 2 1824.78 2170.60 282.30 o 15 5 2 3624.38 3775.98 228.22 o 17 5 2 21.34 63.57 94.25 o 19 5 2 656.11 451.78 125.50 o -18 6 2 541.82 481.86 121.55 o -16 6 2 5511.67 5515.82 371.46 o -14 6 2 105.20 203.86 71.57 o -12 6 2 1437.62 1414.33 111.38 o -10 6 2 4147.28 4144.38 259.98 o -8 6 2 9311.79 9627.89 342.09 o -6 6 2 10126.87 9888.00 433.57 o -4 6 2 1770.28 1733.65 84.10 o -2 6 2 18.95 51.75 37.57 o 0 6 2 310.91 353.17 46.31 o 2 6 2 4736.10 4722.60 198.12 o 4 6 2 102.27 141.77 45.46 o 6 6 2 6454.69 6956.24 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