#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229854.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_2229854_Fobs loop_ _publ_author_name 'Kargar, Hadi' 'Kia, Reza' _publ_section_title ; catena-Poly[copper(II)-{\m~3~-4,4'-dibromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato-\k^4^N,O:N',O':O'}] ; _journal_coeditor_code SU2263 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m499 _journal_page_last m500 _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 117.354 _cell_angle_gamma 90.000 _cell_length_a 24.0964 _cell_length_b 10.5885 _cell_length_c 15.3528 _exptl_crystal_F_000 2024.00 _reflns_d_resolution_high 0.6707 _[local]_cod_data_source_file su2263Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hadi3m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 934.15 _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 4 0 0 931.93 1171.95 31.45 o 6 0 0 168228.66 205880.16 3666.00 o 8 0 0 15868.87 18840.12 284.07 o 10 0 0 463.36 774.96 36.85 o 12 0 0 13286.59 14202.86 249.07 o 14 0 0 10898.17 12188.48 251.15 o 16 0 0 4629.64 5157.11 137.28 o 18 0 0 53239.17 57527.52 1069.23 o 20 0 0 42412.02 47714.39 1029.21 o 22 0 0 17468.64 19238.29 454.87 o 24 0 0 15374.48 17436.58 424.11 o 26 0 0 23940.24 26745.31 613.99 o 28 0 0 181.95 407.04 108.08 o 30 0 0 219.24 73.18 145.61 o 1 1 0 37884.26 24382.39 16455.25 o 3 1 0 185191.75 236483.92 3619.14 o 5 1 0 0.11 40.74 12.31 o 7 1 0 17738.88 22838.03 255.03 o 9 1 0 15579.02 18733.01 224.67 o 11 1 0 988.51 1199.05 32.08 o 13 1 0 1586.25 1759.31 44.76 o 15 1 0 35902.76 39584.70 491.09 o 17 1 0 26935.28 30583.99 386.92 o 19 1 0 19295.40 22250.86 332.51 o 21 1 0 16660.17 19298.90 332.33 o 23 1 0 45607.02 48859.10 749.12 o 25 1 0 8948.77 10022.11 199.65 o 27 1 0 4866.77 5901.02 160.93 o 29 1 0 6201.85 7018.98 189.79 o 31 1 0 125.14 211.38 106.54 o 0 2 0 429387.56 504719.59 10268.91 o 2 2 0 48038.44 50032.07 7062.46 o 4 2 0 40705.20 48481.19 983.16 o 6 2 0 87603.75 107889.30 1218.60 o 8 2 0 835.72 1138.01 28.76 o 10 2 0 6692.87 8523.82 101.71 o 12 2 0 4378.53 5034.39 69.63 o 14 2 0 6732.58 7307.48 97.88 o 16 2 0 17058.39 17782.74 222.96 o 18 2 0 13912.35 15608.70 225.64 o 20 2 0 39726.44 43530.96 668.12 o 22 2 0 24108.99 25393.07 409.03 o 24 2 0 10319.66 11127.64 249.07 o 26 2 0 18139.63 20032.03 467.36 o 28 2 0 1265.89 1489.96 88.82 o 30 2 0 236.88 311.32 107.17 o 1 3 0 22041.25 24958.47 345.11 o 3 3 0 408470.81 466722.84 5765.53 o 5 3 0 10307.19 12199.36 156.39 o 7 3 0 1576.85 1409.98 36.60 o 9 3 0 12933.69 15274.13 186.95 o 11 3 0 51.60 45.21 19.54 o 13 3 0 5956.39 6471.69 77.22 o 15 3 0 37698.11 40714.87 391.53 o 17 3 0 2066.54 2662.20 80.98 o 19 3 0 18913.46 20544.20 266.87 o 21 3 0 14047.06 15870.49 274.63 o 23 3 0 33579.37 35699.06 561.17 o 25 3 0 10683.29 11580.65 222.61 o 27 3 0 1418.01 1757.33 91.33 o 29 3 0 3687.27 4083.72 153.81 o 31 3 0 111.28 150.83 108.68 o 0 4 0 176661.11 188108.89 3024.08 o 2 4 0 1671.06 1761.22 36.87 o 4 4 0 1949.78 1544.78 39.67 o 6 4 0 99387.26 112419.05 1338.98 o 8 4 0 1173.48 1810.12 46.55 o 10 4 0 519.10 525.25 30.14 o 12 4 0 2463.09 2708.43 51.83 o 14 4 0 10198.03 10789.78 130.21 o 16 4 0 11228.29 11893.34 158.81 o 18 4 0 11367.84 12707.24 190.74 o 20 4 0 32793.57 34444.52 502.25 o 22 4 0 20615.13 21101.65 351.71 o 24 4 0 5211.87 5432.75 144.92 o 26 4 0 12410.99 13206.58 293.64 o 28 4 0 2366.22 2729.20 105.68 o 30 4 0 57.53 172.18 111.63 o 1 5 0 27805.69 30127.52 292.03 o 3 5 0 162017.77 181771.64 1897.02 o 5 5 0 175.18 154.12 25.84 o 7 5 0 14104.50 15327.42 201.01 o 9 5 0 5708.65 6234.15 88.70 o 11 5 0 298.05 362.44 30.56 o 13 5 0 964.83 1175.21 44.64 o 15 5 0 25743.69 28242.45 305.73 o 17 5 0 11316.95 11848.87 201.37 o 19 5 0 19297.79 20220.44 353.62 o 21 5 0 9145.49 9362.56 246.39 o 23 5 0 16588.20 17139.01 299.27 o 25 5 0 9086.03 9329.77 196.62 o 27 5 0 705.24 858.47 84.17 o 29 5 0 2134.57 2293.24 171.35 o 0 6 0 129127.25 132354.39 1825.07 o 2 6 0 14441.41 14293.85 161.97 o 4 6 0 17189.34 16073.52 194.43 o 6 6 0 21463.87 21728.29 269.21 o 8 6 0 214.44 276.61 32.31 o 10 6 0 16.65 49.53 33.38 o 12 6 0 21.21 2.76 36.11 o 14 6 0 619.07 925.93 60.26 o 16 6 0 13121.01 13395.49 257.27 o 18 6 0 6004.15 5978.83 141.54 o 20 6 0 8102.72 8769.69 216.82 o 22 6 0 21635.26 22900.25 485.26 o 24 6 0 664.78 818.17 81.82 o 26 6 0 6917.02 7551.23 244.97 o 28 6 0 3266.78 3812.22 145.55 o 1 7 0 33152.45 33069.02 336.72 o 3 7 0 32522.29 33239.69 351.65 o 5 7 0 12282.89 12724.78 162.28 o 7 7 0 16427.96 16818.46 217.56 o 9 7 0 2193.76 2449.54 68.70 o 11 7 0 652.41 998.81 48.50 o 13 7 0 7264.53 7394.03 136.54 o 15 7 0 1451.07 1751.22 71.92 o 17 7 0 1822.66 1798.38 76.11 o 19 7 0 33130.76 34201.88 622.80 o 21 7 0 2505.25 2885.22 95.60 o 23 7 0 3812.51 3877.65 141.61 o 25 7 0 7260.39 7657.94 216.75 o 27 7 0 54.72 60.42 92.10 o 0 8 0 33418.55 32839.68 445.17 o 2 8 0 15193.00 15497.49 187.68 o 4 8 0 33810.41 35430.84 390.44 o 6 8 0 9618.40 10395.07 150.08 o 8 8 0 167.51 158.24 40.93 o 10 8 0 779.75 645.83 47.95 o 12 8 0 81.56 15.66 45.59 o 14 8 0 297.71 244.14 53.15 o 16 8 0 12106.79 13295.50 278.94 o 18 8 0 2012.82 2068.99 83.76 o 20 8 0 4836.53 5200.76 149.31 o 22 8 0 11979.96 12571.60 374.46 o 24 8 0 357.50 412.28 92.23 o 26 8 0 4081.83 4398.65 229.74 o 1 9 0 19630.96 20069.25 228.30 o 3 9 0 16873.36 17453.90 210.87 o 5 9 0 2566.42 2935.01 74.43 o 7 9 0 8464.32 8790.08 136.39 o 9 9 0 1537.27 1845.01 65.42 o 11 9 0 88.32 63.72 48.43 o 13 9 0 6552.74 6952.70 162.60 o 15 9 0 547.19 580.48 65.03 o 17 9 0 356.05 421.39 66.98 o 19 9 0 15601.09 17149.38 335.72 o 21 9 0 452.32 558.62 73.78 o 23 9 0 2511.74 3079.38 150.91 o 25 9 0 7586.05 8791.61 307.49 o 0 10 0 2815.18 3275.23 175.99 o 2 10 0 18608.93 19648.89 290.58 o 4 10 0 24740.78 26457.21 352.08 o 6 10 0 3724.36 3774.27 104.67 o 8 10 0 2574.77 3039.51 117.85 o 10 10 0 95.32 238.82 65.36 o 12 10 0 34.68 20.30 64.21 o 14 10 0 477.27 480.34 75.65 o 16 10 0 11705.44 12601.27 251.01 o 18 10 0 553.59 682.35 82.48 o 20 10 0 56.75 14.05 108.04 o 22 10 0 13090.75 14537.25 359.04 o 24 10 0 373.81 421.68 153.30 o 1 11 0 26139.42 28388.92 401.47 o 3 11 0 1882.34 2288.77 85.52 o 5 11 0 2244.92 2864.88 90.12 o 7 11 0 8282.31 8931.96 162.07 o 9 11 0 56.26 106.70 65.56 o 11 11 0 0.26 -66.38 64.38 o 13 11 0 1220.30 1491.97 92.98 o 15 11 0 159.03 227.13 80.55 o 17 11 0 229.35 374.62 88.45 o 19 11 0 8240.49 9284.18 262.30 o 21 11 0 69.01 183.63 140.27 o 0 12 0 1311.10 1798.79 214.02 o 2 12 0 8398.01 9961.80 179.40 o 4 12 0 6231.13 7137.49 157.26 o 6 12 0 2822.65 3356.49 110.37 o 8 12 0 12.11 13.96 63.68 o 10 12 0 386.97 536.08 69.78 o 12 12 0 2.72 -77.73 69.62 o 14 12 0 61.05 -22.63 74.89 o 16 12 0 7737.33 9273.31 191.06 o 18 12 0 378.63 472.23 97.71 o 20 12 0 22.66 80.71 104.55 o 1 13 0 12403.44 14960.74 254.08 o 3 13 0 528.27 727.47 93.69 o 5 13 0 1887.07 2302.10 97.20 o 7 13 0 1714.27 2085.93 93.92 o 9 13 0 218.50 238.52 100.49 o 11 13 0 124.75 71.39 86.91 o 13 13 0 1458.53 1782.44 146.67 o 15 13 0 192.22 337.23 105.06 o 17 13 0 141.16 28.05 103.66 o 0 14 0 330.92 474.40 140.13 o 2 14 0 5445.62 6603.91 165.31 o 4 14 0 6670.58 8002.34 182.19 o 6 14 0 15.28 -151.16 105.99 o 8 14 0 39.95 -31.11 101.46 o 10 14 0 586.65 565.79 127.34 o 12 14 0 165.70 26.51 106.28 o 14 14 0 104.25 67.83 127.34 o 1 15 0 1468.58 2164.35 129.49 o 3 15 0 282.10 241.38 95.86 o 5 15 0 842.98 1026.76 114.56 o 7 15 0 2660.69 3358.90 148.65 o 9 15 0 513.02 693.73 124.31 o -31 1 1 119.97 278.41 79.85 o -29 1 1 227.85 252.60 74.67 o -27 1 1 38.90 176.22 69.63 o -25 1 1 187.56 173.18 64.55 o -23 1 1 355.39 305.69 60.30 o -21 1 1 77.63 90.76 52.05 o -19 1 1 10.66 22.25 38.12 o -17 1 1 5287.54 4779.98 94.41 o -15 1 1 1414.90 1527.52 42.15 o -13 1 1 356.67 462.97 25.50 o -11 1 1 3478.10 3888.76 61.01 o -9 1 1 628.53 581.32 19.62 o -7 1 1 321.77 309.95 17.11 o -5 1 1 4591.87 4037.41 135.46 o -3 1 1 196.51 221.86 14.61 o -1 1 1 6591.41 4482.74 1462.81 o 1 1 1 3335.42 3531.75 107.90 o 3 1 1 808.93 783.62 19.54 o 5 1 1 47.92 -21.16 10.58 o 7 1 1 1247.92 1254.83 26.16 o 9 1 1 3974.28 3916.80 59.75 o 11 1 1 2925.87 2921.47 53.15 o 13 1 1 604.60 635.89 35.46 o 15 1 1 317.64 231.81 32.42 o 17 1 1 5078.27 4547.99 95.66 o 19 1 1 360.50 322.57 50.32 o 21 1 1 715.56 647.49 64.00 o 23 1 1 112.42 135.96 64.26 o 25 1 1 25.39 -32.21 66.81 o 27 1 1 188.52 217.01 83.20 o 29 1 1 59.98 74.24 101.36 o 31 1 1 18.95 154.51 109.17 o -32 2 1 1168.97 1443.28 151.15 o -30 2 1 979.41 1168.04 88.26 o -28 2 1 193.11 138.71 72.67 o -26 2 1 1.18 -25.46 65.75 o -24 2 1 358.90 419.88 65.58 o -22 2 1 1882.11 1722.84 75.61 o -20 2 1 188.98 203.52 47.39 o -18 2 1 582.90 555.43 39.63 o -16 2 1 7314.50 7494.23 102.62 o -14 2 1 12762.79 12396.09 149.81 o -12 2 1 17.72 51.88 19.49 o -10 2 1 518.42 718.17 26.17 o -8 2 1 1730.27 1532.80 31.01 o -6 2 1 7353.16 7255.47 112.51 o -4 2 1 24.83 99.12 31.52 o -2 2 1 2733.21 3084.86 110.50 o 0 2 1 3022.31 3645.12 94.94 o 2 2 1 2076.10 2239.27 53.96 o 4 2 1 2277.91 2109.05 38.67 o 6 2 1 5074.43 4821.38 64.66 o 8 2 1 642.13 678.72 22.83 o 10 2 1 14401.86 14539.51 162.61 o 12 2 1 888.02 858.66 27.03 o 14 2 1 2209.60 2116.40 50.86 o 16 2 1 7224.68 6842.95 119.83 o 18 2 1 2872.07 2574.00 72.70 o 20 2 1 2778.67 2406.93 71.89 o 22 2 1 10.52 -74.75 52.92 o 24 2 1 665.97 808.09 74.41 o 26 2 1 182.86 155.86 71.70 o 28 2 1 187.20 223.90 103.12 o 30 2 1 65.63 33.53 105.17 o -31 3 1 2.96 -54.10 78.67 o -29 3 1 30.92 38.86 75.19 o -27 3 1 70.29 199.20 73.41 o -25 3 1 1256.54 1213.03 79.67 o -23 3 1 1786.46 1574.23 80.26 o -21 3 1 779.95 767.34 57.71 o -19 3 1 841.45 867.24 44.87 o -17 3 1 9844.56 9100.18 114.25 o -15 3 1 7295.59 6576.74 81.98 o -13 3 1 8222.13 8045.63 90.07 o -11 3 1 7675.05 7203.59 80.70 o -9 3 1 8133.39 7812.28 98.60 o -7 3 1 3343.01 3072.15 57.76 o -5 3 1 4266.12 4519.42 73.17 o -3 3 1 133.69 330.90 25.08 o -1 3 1 6413.22 5895.13 96.11 o 1 3 1 43277.84 41737.61 629.11 o 3 3 1 46305.75 45779.73 595.54 o 5 3 1 22326.34 21967.67 260.19 o 7 3 1 46792.05 48320.40 555.83 o 9 3 1 18775.67 17701.24 214.94 o 11 3 1 6711.87 7115.56 89.92 o 13 3 1 2704.08 2762.98 55.08 o 15 3 1 810.17 841.71 40.47 o 17 3 1 8234.72 7583.37 120.67 o 19 3 1 2051.25 1909.94 87.28 o 21 3 1 933.76 986.74 62.84 o 23 3 1 672.18 826.55 72.50 o 25 3 1 2630.49 2548.42 98.02 o 27 3 1 2759.35 2774.14 138.90 o 29 3 1 789.92 878.06 117.34 o -30 4 1 184.38 312.15 80.05 o -28 4 1 71.75 59.27 75.34 o -26 4 1 45.27 67.18 71.50 o -24 4 1 355.34 377.67 70.16 o -22 4 1 2670.80 2657.80 88.65 o -20 4 1 6876.66 6207.68 131.69 o -18 4 1 9.90 66.32 46.71 o -16 4 1 1502.92 1627.94 43.43 o -14 4 1 14644.03 13736.33 148.44 o -12 4 1 11025.62 10156.41 119.00 o -10 4 1 3351.06 3754.14 61.38 o -8 4 1 484.11 350.99 28.65 o -6 4 1 4221.19 4285.89 126.70 o -4 4 1 5907.16 6831.17 100.34 o -2 4 1 19508.86 18564.88 216.21 o 0 4 1 693.48 524.81 25.63 o 2 4 1 31661.60 30901.94 385.72 o 4 4 1 68394.58 67455.55 764.88 o 6 4 1 68619.13 68744.52 788.18 o 8 4 1 12751.13 12272.95 157.00 o 10 4 1 13840.15 13790.17 175.58 o 12 4 1 10596.24 10208.14 129.51 o 14 4 1 9305.64 8960.67 121.17 o 16 4 1 2603.90 2506.61 64.95 o 18 4 1 825.04 800.56 46.58 o 20 4 1 254.69 347.98 61.84 o 22 4 1 3016.35 2710.10 96.30 o 24 4 1 3761.57 3347.44 117.23 o 26 4 1 1238.86 1220.72 96.60 o 28 4 1 388.40 258.89 109.89 o 30 4 1 3893.32 3918.41 178.84 o -29 5 1 613.32 711.73 84.75 o -27 5 1 73.07 70.19 75.60 o -25 5 1 254.61 137.30 72.43 o -23 5 1 3475.37 3264.04 112.67 o -21 5 1 954.82 928.81 66.13 o -19 5 1 8910.37 8330.25 159.12 o -17 5 1 4752.22 4476.46 110.29 o -15 5 1 244.21 217.44 35.64 o -13 5 1 8979.53 8870.60 117.18 o -11 5 1 19688.03 18996.50 218.47 o -9 5 1 17012.12 16258.83 196.64 o -7 5 1 3.33 23.87 24.81 o -5 5 1 16711.48 19037.52 224.66 o -3 5 1 2899.90 2357.50 71.00 o -1 5 1 59.02 126.43 20.77 o 1 5 1 7591.82 6195.52 83.15 o 3 5 1 16520.71 16788.30 200.25 o 5 5 1 6003.35 5402.00 87.90 o 7 5 1 19846.96 17770.73 219.66 o 9 5 1 12831.67 11378.76 151.65 o 11 5 1 45.69 34.66 31.99 o 13 5 1 2412.50 2327.71 70.37 o 15 5 1 2898.56 2461.35 65.63 o 17 5 1 1277.95 1104.91 53.26 o 19 5 1 1066.08 1153.46 66.60 o 21 5 1 997.84 985.46 73.99 o 23 5 1 33.66 80.01 70.53 o 25 5 1 821.03 748.38 98.19 o 27 5 1 1748.68 1591.29 136.57 o 29 5 1 641.85 780.88 120.60 o -30 6 1 5.56 114.74 92.51 o -28 6 1 394.81 468.31 82.52 o -26 6 1 24.89 134.17 76.03 o -24 6 1 284.93 210.68 73.48 o -22 6 1 8580.61 7980.82 162.69 o -20 6 1 15755.65 14186.42 236.88 o -18 6 1 5571.94 5009.04 121.73 o -16 6 1 219.06 254.35 44.73 o -14 6 1 10711.71 10014.49 164.62 o -12 6 1 13382.80 12831.92 158.85 o -10 6 1 1209.92 1314.11 45.98 o -8 6 1 4538.75 4397.25 123.19 o -6 6 1 6860.69 7052.62 163.61 o -4 6 1 1111.70 890.48 34.58 o -2 6 1 15800.67 15274.59 171.25 o 0 6 1 4001.82 3313.07 56.07 o 2 6 1 8308.45 7884.04 99.15 o 4 6 1 50467.07 48997.68 577.96 o 6 6 1 23160.82 20520.97 268.91 o 8 6 1 1962.66 1981.33 65.70 o 10 6 1 9593.75 8791.32 128.53 o 12 6 1 1129.67 1271.92 48.96 o 14 6 1 1405.22 1447.27 55.62 o 16 6 1 1464.99 1569.68 69.70 o 18 6 1 19.87 15.42 55.21 o 20 6 1 36.72 97.12 60.30 o 22 6 1 2728.04 2786.00 103.00 o 24 6 1 4201.52 4207.85 148.72 o 26 6 1 500.59 501.52 113.53 o 28 6 1 313.08 225.87 140.97 o -29 7 1 1035.58 1235.28 104.64 o -27 7 1 56.61 71.84 79.00 o -25 7 1 284.91 260.48 78.43 o -23 7 1 3173.74 3099.77 104.19 o -21 7 1 906.16 853.38 71.36 o -19 7 1 7665.12 6981.90 148.45 o -17 7 1 16242.27 14637.77 240.56 o -15 7 1 293.64 185.04 50.51 o -13 7 1 4823.18 4503.34 105.30 o -11 7 1 8759.16 8521.75 204.67 o -9 7 1 4916.72 5117.54 170.10 o -7 7 1 267.62 401.40 37.83 o -5 7 1 1181.37 1241.10 49.79 o -3 7 1 1495.20 1485.25 46.74 o -1 7 1 6368.47 6137.50 83.71 o 1 7 1 42993.63 40479.98 378.94 o 3 7 1 37654.78 36004.87 410.50 o 5 7 1 6662.45 6617.77 106.55 o 7 7 1 26324.38 25382.13 329.50 o 9 7 1 23637.40 23277.19 291.92 o 11 7 1 3013.10 2861.37 68.45 o 13 7 1 206.58 206.10 47.55 o 15 7 1 1544.92 1708.40 72.70 o 17 7 1 20.67 -4.60 57.13 o 19 7 1 3193.00 3295.88 105.18 o 21 7 1 2196.66 2067.50 92.37 o 23 7 1 280.74 152.94 85.50 o 25 7 1 2799.07 2843.47 123.25 o 27 7 1 3545.34 3418.62 165.09 o -28 8 1 151.21 142.54 93.13 o -26 8 1 6.16 130.45 79.67 o -24 8 1 67.01 -12.94 75.08 o -22 8 1 2942.30 3029.77 103.69 o -20 8 1 2902.62 2562.81 90.98 o -18 8 1 183.67 178.73 61.12 o -16 8 1 2260.16 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