#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220246.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_2220246_Fobs loop_ _publ_author_name 'Kargar, Hadi' 'Fun, Hoong-Kun' 'Kia, Reza' _publ_section_title ; {4,4'-Dibromo-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato-\k^4^O,N,N',O'}copper(II) ; _journal_coeditor_code HY2161 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1541 _journal_page_last m1542 _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 75.210 _cell_angle_beta 78.913 _cell_angle_gamma 73.435 _cell_length_a 9.1416 _cell_length_b 9.6398 _cell_length_c 11.5382 _exptl_crystal_F_000 522.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file hy2161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' brsalcum in P-1 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 243.76 _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 1 0 0 1956.63 2190.00 52.37 o 2 0 0 16700.01 17097.57 276.72 o 3 0 0 2256.43 2157.24 29.72 o 4 0 0 4508.53 4053.88 54.80 o 5 0 0 10151.92 9580.50 119.50 o 6 0 0 158.77 145.18 5.88 o 7 0 0 443.74 407.11 10.64 o 8 0 0 0.47 34.95 11.28 o 9 0 0 665.21 661.48 18.09 o 10 0 0 41.45 46.92 18.17 o 11 0 0 43.94 54.46 18.68 o 12 0 0 23.64 34.89 26.73 o -11 1 0 103.00 107.39 20.11 o -10 1 0 0.51 9.98 12.98 o -9 1 0 916.51 935.85 30.92 o -8 1 0 5.03 -16.68 9.27 o -7 1 0 2557.90 2450.01 34.65 o -6 1 0 906.56 775.88 13.22 o -5 1 0 478.74 426.02 9.85 o -4 1 0 275.67 244.77 7.54 o -3 1 0 50.63 63.41 12.40 o -2 1 0 181.04 176.11 10.31 o -1 1 0 17121.50 17179.63 327.62 o 0 1 0 7866.56 9308.71 353.14 o 1 1 0 20.35 36.47 1.08 o 2 1 0 1562.49 1627.93 21.07 o 3 1 0 1982.98 1845.03 24.27 o 4 1 0 9396.01 8967.33 100.50 o 5 1 0 793.01 666.11 9.80 o 6 1 0 378.09 363.23 8.02 o 7 1 0 935.31 930.61 14.05 o 8 1 0 1735.54 1682.20 33.10 o 9 1 0 111.18 92.87 10.79 o 10 1 0 143.94 155.61 14.77 o 11 1 0 265.77 288.17 17.63 o 12 1 0 12.00 25.28 20.67 o -11 2 0 1.69 -8.73 20.84 o -10 2 0 215.16 220.29 16.74 o -9 2 0 191.49 211.24 19.67 o -8 2 0 1374.30 1392.88 61.88 o -7 2 0 1.72 -0.14 9.57 o -6 2 0 14.51 17.38 6.95 o -5 2 0 2032.63 1747.99 28.54 o -4 2 0 248.89 237.91 8.84 o -3 2 0 1486.94 1254.31 25.39 o -2 2 0 1395.45 1317.57 38.92 o -1 2 0 788.33 679.98 16.12 o 0 2 0 1365.36 1595.63 26.16 o 1 2 0 1945.05 2345.31 55.74 o 2 2 0 280.01 254.78 6.25 o 3 2 0 2977.42 3054.51 35.30 o 4 2 0 132.70 134.27 3.54 o 5 2 0 14.00 10.24 2.81 o 6 2 0 1209.79 1132.13 14.17 o 7 2 0 2221.88 2040.90 26.27 o 8 2 0 767.20 740.44 15.81 o 9 2 0 473.53 463.45 19.14 o 10 2 0 212.51 231.76 16.54 o 11 2 0 21.28 26.98 14.14 o 12 2 0 423.17 453.02 20.82 o -11 3 0 11.01 -7.66 19.01 o -10 3 0 194.15 212.07 19.02 o -9 3 0 275.14 319.73 17.17 o -8 3 0 40.40 80.19 12.07 o -7 3 0 43.70 34.28 10.41 o -6 3 0 2585.86 2457.93 42.73 o -5 3 0 101.44 104.80 7.53 o -4 3 0 7015.50 6739.78 106.16 o -3 3 0 2177.42 1969.01 33.37 o -2 3 0 894.56 755.25 19.59 o -1 3 0 6596.33 6896.41 136.50 o 0 3 0 10187.67 11669.59 204.28 o 1 3 0 2053.09 2362.31 38.30 o 2 3 0 3329.23 3956.13 71.69 o 3 3 0 6181.08 6322.56 89.81 o 4 3 0 579.03 613.03 8.66 o 5 3 0 408.39 381.07 5.64 o 6 3 0 2.03 -2.96 3.20 o 7 3 0 552.07 531.62 8.77 o 8 3 0 765.36 721.79 13.11 o 9 3 0 25.22 6.05 8.01 o 10 3 0 4.00 4.25 11.83 o 11 3 0 302.96 311.17 17.39 o 12 3 0 2.96 -30.35 15.35 o -10 4 0 1.01 13.64 17.79 o -9 4 0 126.85 131.10 15.62 o -8 4 0 66.36 48.12 13.18 o -7 4 0 695.56 645.35 22.55 o -6 4 0 39.34 30.25 11.15 o -5 4 0 2137.68 2045.29 35.91 o -4 4 0 75.72 74.32 6.50 o -3 4 0 517.04 477.19 12.65 o -2 4 0 8455.99 8596.93 133.72 o -1 4 0 1591.99 1732.28 37.38 o 0 4 0 1611.86 1637.22 30.95 o 1 4 0 2426.49 2853.32 51.56 o 2 4 0 13233.07 15190.78 349.56 o 3 4 0 5334.10 5601.23 92.63 o 4 4 0 2612.30 2622.32 33.90 o 5 4 0 1531.46 1593.75 19.23 o 6 4 0 5.95 13.63 4.01 o 7 4 0 4639.04 4763.71 52.30 o 8 4 0 36.47 21.11 6.03 o 9 4 0 4.96 -0.94 9.32 o 10 4 0 295.49 317.20 19.77 o 11 4 0 173.34 193.92 14.87 o 12 4 0 46.60 28.62 14.04 o -10 5 0 55.10 55.51 19.01 o -9 5 0 304.29 373.11 20.58 o -8 5 0 0.45 6.98 16.78 o -7 5 0 369.80 366.36 14.76 o -6 5 0 842.74 781.28 23.61 o -5 5 0 2222.23 2039.83 44.19 o -4 5 0 3234.45 3085.92 56.54 o -3 5 0 1661.41 1650.13 32.44 o -2 5 0 287.94 291.49 12.87 o -1 5 0 49.13 51.48 6.51 o 0 5 0 65.60 77.48 5.30 o 1 5 0 5382.75 5870.43 116.86 o 2 5 0 11747.18 13127.56 204.28 o 3 5 0 1063.13 1038.80 18.02 o 4 5 0 15.61 18.17 3.96 o 5 5 0 793.94 869.02 13.03 o 6 5 0 4538.43 4362.81 53.71 o 7 5 0 207.00 222.38 8.64 o 8 5 0 781.03 768.22 14.47 o 9 5 0 1513.12 1465.05 24.75 o 10 5 0 12.63 8.34 10.91 o 11 5 0 575.15 584.46 24.95 o 12 5 0 2.00 -17.42 19.75 o -9 6 0 1.28 17.40 17.75 o -8 6 0 7.81 22.44 15.54 o -7 6 0 1322.21 1339.10 31.40 o -6 6 0 766.92 709.08 20.82 o -5 6 0 3735.18 3627.91 61.18 o -4 6 0 88.53 101.97 9.23 o -3 6 0 306.76 301.99 11.17 o -2 6 0 661.12 676.21 21.86 o -1 6 0 3016.20 3044.97 51.73 o 0 6 0 684.39 750.43 19.10 o 1 6 0 303.29 316.93 10.64 o 2 6 0 639.12 654.81 13.19 o 3 6 0 11.91 9.02 4.54 o 4 6 0 117.22 106.75 5.29 o 5 6 0 336.23 294.24 7.94 o 6 6 0 581.82 522.01 14.25 o 7 6 0 161.92 162.79 10.03 o 8 6 0 68.75 49.02 10.25 o 9 6 0 4.72 2.39 9.35 o 10 6 0 269.41 300.06 14.57 o 11 6 0 40.21 25.54 16.11 o 12 6 0 2.49 -35.97 17.98 o -8 7 0 57.40 34.50 34.22 o -7 7 0 144.42 145.39 15.04 o -6 7 0 521.03 524.88 18.67 o -5 7 0 739.31 692.08 21.28 o -4 7 0 183.56 175.38 10.76 o -3 7 0 1374.23 1310.11 25.37 o -2 7 0 2711.64 2622.04 40.74 o -1 7 0 133.43 132.40 11.07 o 0 7 0 996.21 1036.29 25.99 o 1 7 0 5157.89 5427.60 85.87 o 2 7 0 0.81 -9.48 5.23 o 3 7 0 3542.50 3478.95 50.01 o 4 7 0 303.42 318.28 10.33 o 5 7 0 244.45 249.47 10.36 o 6 7 0 1508.23 1447.61 31.11 o 7 7 0 188.92 198.56 13.85 o 8 7 0 136.46 135.77 12.52 o 9 7 0 178.38 174.62 14.44 o 10 7 0 112.30 116.78 13.84 o 11 7 0 15.58 24.80 15.89 o 12 7 0 9.11 15.67 21.52 o -7 8 0 50.94 47.32 15.79 o -6 8 0 47.27 54.96 18.53 o -5 8 0 97.61 82.09 17.10 o -4 8 0 66.98 51.21 11.37 o -3 8 0 407.09 370.72 15.41 o -2 8 0 171.06 178.21 10.05 o -1 8 0 59.13 47.53 7.80 o 0 8 0 3962.05 3849.14 92.67 o 1 8 0 92.67 116.08 15.68 o 2 8 0 3464.53 3505.11 70.44 o 3 8 0 546.83 540.50 17.44 o 4 8 0 118.06 116.72 10.59 o 5 8 0 6389.34 6122.43 108.37 o 6 8 0 703.81 627.32 20.04 o 7 8 0 224.50 245.50 14.37 o 8 8 0 394.41 385.43 18.84 o 9 8 0 1485.02 1506.79 40.52 o 10 8 0 534.71 546.42 20.95 o 11 8 0 394.30 438.87 23.79 o -6 9 0 110.46 107.13 30.22 o -5 9 0 107.47 88.84 14.23 o -4 9 0 156.78 144.95 16.07 o -3 9 0 74.36 44.46 11.02 o -2 9 0 1024.23 1031.84 26.64 o -1 9 0 237.25 210.92 14.79 o 0 9 0 510.89 413.28 19.30 o 1 9 0 20.49 19.24 11.84 o 2 9 0 121.60 111.16 12.05 o 3 9 0 161.66 160.03 14.38 o 4 9 0 2213.15 2249.93 45.06 o 5 9 0 68.50 79.96 12.09 o 6 9 0 115.93 106.69 12.68 o 7 9 0 742.37 713.66 23.08 o 8 9 0 289.18 285.31 18.53 o 9 9 0 1388.48 1420.93 47.19 o 10 9 0 149.82 147.15 17.00 o 11 9 0 1.46 -14.49 18.02 o -5 10 0 301.06 274.42 33.07 o -4 10 0 63.63 35.20 14.47 o -3 10 0 1852.77 1704.23 39.24 o -2 10 0 93.11 102.54 23.02 o -1 10 0 52.03 21.22 20.82 o 0 10 0 1402.03 1274.80 36.75 o 1 10 0 326.31 332.30 18.33 o 2 10 0 1265.28 1216.09 32.32 o 3 10 0 117.50 122.45 13.48 o 4 10 0 331.12 353.36 16.84 o 5 10 0 673.45 639.27 22.15 o 6 10 0 42.42 12.70 12.89 o 7 10 0 103.56 118.00 15.15 o 8 10 0 340.45 349.50 20.51 o 9 10 0 29.10 18.22 20.67 o 10 10 0 31.70 20.10 18.50 o -4 11 0 683.72 698.56 34.83 o -3 11 0 13.52 7.13 17.56 o -2 11 0 17.38 9.74 16.08 o -1 11 0 1006.52 919.85 33.20 o 0 11 0 176.64 206.03 17.62 o 1 11 0 1509.40 1440.12 41.65 o 2 11 0 436.17 441.72 20.40 o 3 11 0 337.55 349.96 18.08 o 4 11 0 777.96 678.84 24.17 o 5 11 0 889.77 833.36 26.32 o 6 11 0 25.66 18.26 14.00 o 7 11 0 49.09 25.78 15.50 o 8 11 0 596.23 539.94 23.01 o 9 11 0 17.26 24.61 18.68 o -2 12 0 25.59 13.04 17.73 o -1 12 0 4.66 6.97 16.72 o 0 12 0 269.17 261.31 20.04 o 1 12 0 21.49 5.50 15.28 o 2 12 0 228.22 265.99 22.66 o 3 12 0 546.74 527.05 22.71 o 4 12 0 944.66 896.06 35.71 o 5 12 0 369.86 320.59 19.76 o 6 12 0 164.65 142.29 17.11 o 7 12 0 391.68 381.87 30.81 o 2 13 0 269.67 266.51 18.91 o 3 13 0 10.22 8.92 16.35 o 4 13 0 230.32 226.44 19.40 o -7 -12 1 137.41 109.73 19.89 o -6 -12 1 512.40 499.86 31.60 o -5 -12 1 217.62 215.77 18.28 o -4 -12 1 1397.32 1321.27 34.28 o -3 -12 1 19.01 29.05 15.53 o -2 -12 1 11.90 -14.25 14.61 o -1 -12 1 1252.66 1148.77 31.50 o 0 -12 1 378.03 394.09 61.19 o 1 -12 1 703.43 600.63 44.94 o -8 -11 1 253.01 274.08 20.70 o -7 -11 1 2.58 -21.57 14.86 o -6 -11 1 203.75 167.88 15.64 o -5 -11 1 75.60 80.24 14.88 o -4 -11 1 56.37 78.56 14.60 o -3 -11 1 12.73 25.05 13.73 o -2 -11 1 1448.42 1356.62 33.40 o -1 -11 1 42.22 22.84 13.83 o 0 -11 1 1109.08 1058.97 51.03 o 1 -11 1 71.57 64.65 26.87 o 2 -11 1 98.50 45.46 17.29 o 3 -11 1 603.35 519.29 26.67 o -9 -10 1 1017.31 1008.92 32.55 o -8 -10 1 80.37 105.29 17.14 o -7 -10 1 52.42 41.75 20.24 o -6 -10 1 260.55 232.80 15.27 o -5 -10 1 97.85 65.98 13.31 o -4 -10 1 1125.49 1045.45 27.31 o -3 -10 1 214.28 232.91 14.29 o -2 -10 1 43.01 53.89 16.13 o -1 -10 1 21.02 45.23 55.27 o 0 -10 1 0.30 -15.88 21.76 o 1 -10 1 456.05 375.64 58.37 o 2 -10 1 862.85 718.72 77.81 o 3 -10 1 17.14 10.97 16.60 o 4 -10 1 57.97 60.87 14.78 o 5 -10 1 2.03 -5.48 16.01 o -10 -9 1 554.53 570.27 29.77 o -9 -9 1 151.59 156.58 17.75 o -8 -9 1 361.65 359.66 19.53 o -7 -9 1 619.71 587.69 22.20 o -6 -9 1 145.41 111.05 12.78 o -5 -9 1 1831.22 1764.29 37.70 o -4 -9 1 647.42 559.15 19.46 o -3 -9 1 75.14 62.88 10.77 o -2 -9 1 2080.72 2010.66 49.52 o -1 -9 1 1204.13 1217.66 49.24 o 0 -9 1 638.04 643.63 34.90 o 1 -9 1 2.54 -24.89 32.99 o 2 -9 1 436.76 403.05 30.84 o 3 -9 1 8.70 2.41 10.24 o 4 -9 1 617.11 570.04 28.14 o 5 -9 1 335.60 363.15 17.84 o 6 -9 1 66.72 48.15 17.15 o -11 -8 1 20.68 17.93 19.18 o -10 -8 1 147.88 176.00 16.66 o -9 -8 1 18.01 13.38 15.26 o -8 -8 1 538.60 547.03 22.74 o -7 -8 1 9.85 -2.15 18.92 o -6 -8 1 2601.76 2522.16 49.01 o -5 -8 1 380.91 377.89 16.97 o -4 -8 1 349.39 362.90 17.82 o -3 -8 1 5325.65 5123.61 91.17 o -2 -8 1 1050.30 1108.27 25.55 o -1 -8 1 2579.58 2538.83 81.81 o 0 -8 1 880.13 870.19 32.04 o 1 -8 1 641.85 661.43 39.06 o 2 -8 1 672.91 651.04 38.37 o 3 -8 1 2141.19 2014.93 62.77 o 4 -8 1 126.87 150.70 11.74 o 5 -8 1 67.49 50.86 13.18 o 6 -8 1 303.56 313.34 32.01 o 7 -8 1 47.51 19.99 15.58 o -11 -7 1 6.69 -7.15 15.80 o -10 -7 1 1160.67 1223.21 30.28 o -9 -7 1 16.44 8.69 13.06 o -8 -7 1 26.28 8.60 11.68 o -7 -7 1 143.24 136.19 13.17 o -6 -7 1 968.60 935.22 21.16 o -5 -7 1 104.24 108.85 8.52 o -4 -7 1 158.81 138.29 8.04 o -3 -7 1 180.85 194.50 7.42 o -2 -7 1 1674.03 1650.47 27.81 o -1 -7 1 250.95 265.58 11.27 o 0 -7 1 528.57 564.89 16.48 o 1 -7 1 1922.54 1892.10 44.38 o 2 -7 1 2444.47 2372.21 54.97 o 3 -7 1 295.09 284.26 11.99 o 4 -7 1 58.77 47.96 14.47 o 5 -7 1 1540.40 1528.91 40.28 o 6 -7 1 3.98 1.94 14.97 o 7 -7 1 718.80 723.35 26.00 o 8 -7 1 18.88 26.55 16.28 o -12 -6 1 2.77 -12.04 22.23 o -11 -6 1 774.00 809.78 26.49 o -10 -6 1 18.89 18.75 13.99 o -9 -6 1 264.81 260.86 18.50 o -8 -6 1 557.29 539.17 16.96 o -7 -6 1 994.48 976.72 20.71 o -6 -6 1 3969.14 3866.40 62.76 o -5 -6 1 530.01 492.23 13.77 o -4 -6 1 1.13 -4.39 4.39 o -3 -6 1 12.62 18.17 5.00 o -2 -6 1 2854.35 2896.88 41.78 o -1 -6 1 825.28 808.82 22.96 o 0 -6 1 22.93 38.24 6.11 o 1 -6 1 19.29 12.40 6.47 o 2 -6 1 163.79 171.69 16.09 o 3 -6 1 2.63 0.52 7.82 o 4 -6 1 877.43 831.81 23.15 o 5 -6 1 153.94 150.30 15.68 o 6 -6 1 144.67 118.12 16.85 o 7 -6 1 45.27 10.70 20.97 o 8 -6 1 54.76 48.83 15.72 o 9 -6 1 516.76 577.36 50.22 o -12 -5 1 271.64 243.00 25.29 o -11 -5 1 34.78 12.27 13.50 o -10 -5 1 107.76 94.40 12.66 o -9 -5 1 190.27 207.01 11.47 o -8 -5 1 957.64 977.63 17.44 o -7 -5 1 4100.01 4025.37 62.91 o -6 -5 1 1364.78 1334.27 18.82 o -5 -5 1 544.29 524.60 10.07 o -4 -5 1 2830.97 2874.20 39.03 o -3 -5 1 13493.48 14545.62 196.72 o -2 -5 1 3549.05 3783.08 56.88 o -1 -5 1 2384.03 2612.43 54.02 o 0 -5 1 2790.94 2743.35 46.08 o 1 -5 1 257.19 256.76 8.98 o 2 -5 1 5671.70 5494.57 98.41 o 3 -5 1 0.90 1.28 6.54 o 4 -5 1 1.14 -10.27 7.95 o 5 -5 1 363.51 348.65 13.16 o 6 -5 1 375.26 324.90 22.15 o 7 -5 1 722.19 672.74 36.29 o 8 -5 1 452.12 478.12 25.60 o 9 -5 1 54.66 65.32 17.13 o 10 -5 1 146.82 177.43 36.46 o -12 -4 1 253.25 271.37 30.21 o -11 -4 1 6.51 -23.43 12.79 o -10 -4 1 229.31 224.97 12.06 o -9 -4 1 243.83 267.54 12.17 o -8 -4 1 861.30 890.11 15.32 o -7 -4 1 133.58 126.98 6.26 o -6 -4 1 38.92 45.18 4.65 o -5 -4 1 609.05 613.68 9.92 o -4 -4 1 3291.73 3250.24 41.17 o -3 -4 1 3555.99 3683.26 55.45 o -2 -4 1 71.09 69.94 5.01 o -1 -4 1 3400.73 3641.86 65.55 o 0 -4 1 2185.03 2637.30 48.38 o 1 -4 1 22033.07 22237.11 388.48 o 2 -4 1 630.45 722.20 17.45 o 3 -4 1 560.45 589.21 16.01 o 4 -4 1 1798.03 1782.25 34.65 o 5 -4 1 3825.52 3647.07 60.73 o 6 -4 1 2487.41 2334.62 41.53 o 7 -4 1 144.63 148.55 14.33 o 8 -4 1 31.39 26.21 14.49 o 9 -4 1 23.53 42.94 14.94 o 10 -4 1 311.98 356.61 21.19 o -12 -3 1 175.14 168.67 15.93 o -11 -3 1 344.26 344.40 15.93 o -10 -3 1 20.95 20.52 12.28 o -9 -3 1 115.60 121.63 9.56 o -8 -3 1 2412.21 2322.17 29.46 o -7 -3 1 149.90 173.32 6.39 o -6 -3 1 826.56 739.65 9.99 o -5 -3 1 159.93 159.73 3.63 o -4 -3 1 1135.51 1114.95 15.50 o -3 -3 1 1162.09 1082.86 16.87 o -2 -3 1 207.62 245.70 7.84 o -1 -3 1 14.74 13.07 3.36 o 0 -3 1 10333.72 11230.53 197.36 o 1 -3 1 128.04 97.40 8.21 o 2 -3 1 741.31 820.85 39.31 o 3 -3 1 3006.29 2915.33 47.48 o 4 -3 1 1213.17 1067.73 27.34 o 5 -3 1 7340.94 6639.11 97.01 o 6 -3 1 350.14 340.19 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