#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200430.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_2200430_Fobs loop_ _publ_author_name 'Kickelbick, Guido' _publ_section_title ; A centrosymmetric hydroxo-bridged pentamethyldiethylenetriamine copper(II) complex, {[(pmdeta)Cu(OH)]~2~}^2+^·2Br^{-^}·2MeCN ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m365 _journal_page_last m367 _journal_volume 57 _journal_year 2001 _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 91.543 _cell_angle_gamma 90.000 _cell_length_a 9.2580 _cell_length_b 10.9165 _cell_length_c 16.4073 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.8498 _[local]_cod_data_source_file cf6097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gkkm4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.22 _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 1 0 0 16750.18 19223.61 430.17 o 2 0 0 91.12 167.35 12.55 o 3 0 0 58669.74 69745.93 1549.13 o 4 0 0 2269.13 2439.51 63.52 o 5 0 0 11994.00 14165.83 322.91 o 6 0 0 1421.79 1566.63 47.92 o 7 0 0 121.32 114.48 20.54 o 8 0 0 2897.72 3067.84 122.09 o 9 0 0 113.15 -7.99 38.41 o 10 0 0 157.33 195.50 54.77 o 1 1 0 15843.78 16893.26 239.23 o 2 1 0 788.42 951.62 18.64 o 3 1 0 202.02 199.68 9.51 o 4 1 0 10712.19 12361.87 178.00 o 5 1 0 548.14 703.63 20.16 o 6 1 0 288.92 338.88 16.35 o 7 1 0 5938.01 6080.90 104.21 o 8 1 0 739.50 683.47 30.05 o 9 1 0 15.75 -17.12 25.48 o 10 1 0 1397.62 1543.81 62.38 o 3 2 0 28.58 30.43 7.61 o 4 2 0 3265.14 3697.30 57.43 o 5 2 0 1681.65 1862.15 33.09 o 6 2 0 105.00 123.61 14.07 o 7 2 0 24.00 30.81 14.07 o 8 2 0 52.98 13.69 19.78 o 9 2 0 305.72 277.65 35.37 o 10 2 0 138.58 143.39 34.99 o 1 3 0 541.35 547.31 16.35 o 2 3 0 3226.85 3258.39 56.29 o 3 3 0 1704.45 1533.92 30.43 o 4 3 0 8470.19 8882.50 129.70 o 5 3 0 6751.60 6863.65 102.31 o 6 3 0 3284.42 3278.17 53.63 o 7 3 0 3061.12 3220.35 71.88 o 8 3 0 1015.96 1039.47 38.03 o 9 3 0 794.31 827.62 36.51 o 10 3 0 572.31 596.38 46.02 o 0 4 0 30170.59 27992.78 869.46 o 1 4 0 2974.59 2480.97 50.97 o 2 4 0 2625.83 2532.32 52.87 o 3 4 0 18062.61 18759.60 297.81 o 4 4 0 534.70 527.91 17.88 o 5 4 0 161.02 165.07 15.21 o 6 4 0 2030.03 2099.11 43.36 o 7 4 0 33.36 6.47 14.45 o 8 4 0 1634.01 1687.20 50.59 o 9 4 0 10.41 5.32 23.58 o 10 4 0 23.64 -4.56 29.67 o 1 5 0 4002.24 3636.45 72.26 o 2 5 0 5881.99 6431.58 122.85 o 3 5 0 68.71 64.66 11.03 o 4 5 0 3617.14 3589.67 63.90 o 5 5 0 1891.20 2025.32 41.46 o 6 5 0 915.81 909.02 27.00 o 7 5 0 1579.15 1618.35 37.65 o 8 5 0 292.34 312.64 29.29 o 9 5 0 736.66 676.63 36.51 o 10 5 0 634.08 634.41 48.68 o 0 6 0 574.02 519.93 28.53 o 1 6 0 1530.99 1352.11 32.71 o 2 6 0 4361.10 3960.88 79.11 o 3 6 0 434.36 466.68 17.12 o 4 6 0 637.97 658.37 20.92 o 5 6 0 2991.60 3080.39 57.81 o 6 6 0 22.90 45.26 14.83 o 7 6 0 43.62 65.42 22.44 o 8 6 0 227.06 187.51 27.00 o 9 6 0 563.56 576.98 42.60 o 1 7 0 16.69 14.07 11.41 o 2 7 0 1788.28 1747.67 41.08 o 3 7 0 918.75 882.77 23.58 o 4 7 0 1277.03 1221.28 29.67 o 5 7 0 2456.69 2469.94 48.68 o 6 7 0 1611.92 1716.10 39.56 o 7 7 0 1543.38 1571.57 46.78 o 8 7 0 1425.40 1389.77 57.05 o 9 7 0 662.11 592.57 46.02 o 0 8 0 1373.40 1064.58 36.89 o 1 8 0 61.89 41.46 13.69 o 2 8 0 3.05 -12.55 12.55 o 3 8 0 1985.86 1886.88 38.79 o 4 8 0 100.22 125.51 15.97 o 5 8 0 7.78 1.14 15.97 o 6 8 0 957.20 885.06 45.64 o 7 8 0 327.92 282.59 34.99 o 8 8 0 197.72 226.30 36.13 o 1 9 0 2298.74 2229.18 44.50 o 2 9 0 771.65 757.26 26.62 o 3 9 0 144.14 127.03 23.96 o 4 9 0 689.72 694.12 28.91 o 5 9 0 253.38 301.23 31.57 o 6 9 0 790.77 819.26 45.64 o 7 9 0 22.31 36.89 28.91 o 0 10 0 306.01 281.45 24.34 o 1 10 0 1605.70 1622.16 42.98 o 2 10 0 2707.24 2664.67 61.62 o 3 10 0 95.78 101.93 23.96 o 4 10 0 244.55 261.68 23.58 o 5 10 0 1922.64 1938.60 64.28 o 6 10 0 221.01 215.27 33.85 o 1 11 0 719.63 692.60 39.18 o 2 11 0 533.35 529.06 27.00 o 3 11 0 442.21 437.01 22.82 o 4 11 0 24.73 52.49 23.96 o 5 11 0 954.27 1068.76 48.68 o 0 12 0 0.20 -30.43 33.09 o 1 12 0 20.91 7.99 26.62 o 2 12 0 10.56 -23.20 23.20 o 3 12 0 15.43 -10.27 27.76 o -10 1 1 247.02 243.04 37.65 o -9 1 1 1870.70 1838.57 64.66 o -8 1 1 1298.61 1354.78 53.25 o -7 1 1 461.66 454.13 19.02 o -6 1 1 393.01 384.91 16.74 o -5 1 1 793.82 866.04 22.44 o -4 1 1 12207.84 13483.50 193.59 o -3 1 1 13693.22 15700.89 224.02 o -2 1 1 701.92 793.77 16.74 o -1 1 1 15040.60 17148.47 310.36 o 0 1 1 17451.66 15405.74 345.73 o 1 1 1 2116.93 2036.35 34.23 o 2 1 1 2129.59 2526.61 39.56 o 3 1 1 12066.92 13899.59 198.92 o 4 1 1 1332.41 1537.72 31.19 o 5 1 1 2066.65 2220.44 42.60 o 6 1 1 2204.07 2323.89 45.64 o 7 1 1 185.82 182.18 16.74 o 8 1 1 30.50 -1.90 17.88 o 9 1 1 273.55 214.13 33.85 o 10 1 1 894.69 799.10 48.68 o -10 2 1 30.67 -0.76 29.67 o -9 2 1 103.02 133.50 31.57 o -8 2 1 8084.10 8051.45 158.22 o -7 2 1 3942.32 4215.33 88.62 o -6 2 1 535.46 471.24 15.97 o -5 2 1 15089.41 15316.36 220.22 o -4 2 1 17401.54 18769.87 267.76 o -2 2 1 2816.26 2880.33 49.82 o -1 2 1 12583.26 13599.12 301.61 o 0 2 1 619.52 635.55 16.35 o 2 2 1 19293.02 20588.28 291.72 o 3 2 1 8992.77 9307.34 135.02 o 4 2 1 4675.69 4991.61 75.69 o 5 2 1 156.42 190.55 12.17 o 6 2 1 11094.77 11822.16 193.21 o 7 2 1 10223.95 11037.90 181.80 o 8 2 1 93.39 138.44 22.06 o 9 2 1 2524.70 2461.57 61.62 o 10 2 1 2894.26 2817.57 87.86 o -10 3 1 29.10 18.64 30.05 o -9 3 1 579.59 511.18 41.46 o -8 3 1 281.35 325.19 27.76 o -7 3 1 301.90 260.53 19.02 o -6 3 1 634.73 654.95 18.64 o -5 3 1 48.16 41.08 10.27 o -4 3 1 9436.19 10294.71 166.97 o -3 3 1 124.58 178.76 11.79 o -2 3 1 2150.39 2316.28 41.84 o -1 3 1 12261.65 11569.62 257.87 o 0 3 1 117.41 92.42 8.75 o 1 3 1 23026.07 22120.68 402.40 o 2 3 1 4463.55 4472.06 75.69 o 3 3 1 9413.02 9284.90 135.02 o 4 3 1 1839.23 1923.77 33.47 o 5 3 1 905.98 905.21 20.92 o 6 3 1 6310.93 6485.21 100.03 o 7 3 1 325.52 347.63 20.54 o 8 3 1 8.85 4.56 19.02 o 9 3 1 973.27 869.84 37.27 o 10 3 1 219.45 199.30 35.37 o -10 4 1 94.83 0.38 30.43 o -9 4 1 476.76 444.24 31.57 o -8 4 1 35.18 44.50 17.12 o -7 4 1 70.08 48.30 15.59 o -6 4 1 3015.87 3025.24 57.43 o -5 4 1 908.77 972.15 25.48 o -4 4 1 857.58 1013.61 24.72 o -3 4 1 5772.16 6352.47 105.35 o -2 4 1 2634.44 2768.89 49.06 o -1 4 1 43.61 44.12 11.03 o 0 4 1 1631.00 1637.75 35.75 o 1 4 1 3178.60 3248.12 64.66 o 2 4 1 7592.51 7481.70 141.11 o 3 4 1 449.09 421.80 14.83 o 4 4 1 92.96 60.47 11.41 o 5 4 1 5392.45 5512.67 84.06 o 6 4 1 13.73 51.35 12.17 o 7 4 1 374.46 395.56 27.00 o 8 4 1 1289.37 1285.56 43.36 o 9 4 1 585.19 607.03 34.23 o 10 4 1 18.17 -30.05 30.05 o -10 5 1 643.10 677.77 50.21 o -9 5 1 658.78 628.70 36.13 o -8 5 1 271.84 242.66 27.38 o -7 5 1 0.87 18.64 16.35 o -6 5 1 19.19 -0.38 14.07 o -5 5 1 21.93 27.38 13.31 o -4 5 1 768.31 769.43 21.68 o -3 5 1 152.48 126.65 11.79 o -2 5 1 1718.72 1596.29 36.89 o -1 5 1 10021.59 9020.57 203.10 o 0 5 1 2560.32 2415.93 50.21 o 1 5 1 8356.15 8203.97 153.66 o 2 5 1 14170.67 13477.03 249.12 o 3 5 1 2865.93 2791.33 50.59 o 4 5 1 1993.65 1997.94 39.56 o 5 5 1 2513.10 2587.08 49.82 o 6 5 1 1048.18 1064.96 28.91 o 7 5 1 98.78 100.03 22.82 o 8 5 1 0.44 3.04 21.68 o 9 5 1 8.90 -8.75 22.82 o 10 5 1 175.36 232.77 50.97 o -9 6 1 2.36 50.97 28.15 o -8 6 1 1120.33 1168.03 42.98 o -7 6 1 1140.11 1159.66 32.71 o -6 6 1 68.48 58.19 15.59 o -5 6 1 3392.58 3567.99 65.04 o -4 6 1 2896.71 2829.74 52.87 o -3 6 1 87.28 77.97 12.17 o -2 6 1 2911.36 2866.26 59.71 o -1 6 1 5888.83 5585.70 129.32 o 0 6 1 1881.46 1851.50 40.70 o 1 6 1 115.28 146.05 13.31 o 2 6 1 2314.30 2209.79 48.30 o 3 6 1 1887.59 1913.88 38.03 o 4 6 1 1428.72 1479.53 32.71 o 5 6 1 1196.34 1249.42 30.43 o 6 6 1 583.82 662.94 30.43 o 7 6 1 1707.97 1742.35 49.82 o 8 6 1 74.23 97.75 32.33 o 9 6 1 680.57 651.15 46.40 o -9 7 1 170.43 149.47 37.65 o -8 7 1 1.49 -7.99 22.82 o -7 7 1 1681.25 1630.91 47.92 o -6 7 1 3.04 -0.38 14.83 o -5 7 1 448.45 452.61 20.92 o -4 7 1 1453.60 1491.32 33.47 o -3 7 1 386.51 359.42 16.74 o -2 7 1 3495.35 3474.42 71.50 o -1 7 1 315.82 300.47 16.35 o 0 7 1 13.15 4.18 11.03 o 1 7 1 5480.14 5275.34 102.69 o 2 7 1 618.15 669.78 23.20 o 3 7 1 876.73 842.84 22.82 o 4 7 1 2540.74 2752.91 52.11 o 5 7 1 351.55 364.37 19.40 o 6 7 1 2079.38 2121.93 67.70 o 7 7 1 382.92 450.71 37.27 o 8 7 1 1.92 17.88 29.67 o 9 7 1 548.14 478.09 43.74 o -8 8 1 26.41 87.86 32.33 o -7 8 1 493.29 527.53 39.56 o -6 8 1 2166.59 2153.49 46.40 o -5 8 1 5.86 17.50 15.59 o -4 8 1 313.38 321.39 18.26 o -3 8 1 5874.95 5694.48 96.99 o -2 8 1 6.15 7.23 13.69 o -1 8 1 10.42 16.35 11.79 o 0 8 1 4324.29 4164.74 83.29 o 1 8 1 23.67 46.78 13.69 o 2 8 1 901.79 912.82 28.15 o 3 8 1 295.76 309.98 25.48 o 4 8 1 240.97 272.71 20.92 o 5 8 1 3384.03 3592.33 97.75 o 6 8 1 191.69 190.93 30.81 o 7 8 1 110.23 158.60 33.85 o 8 8 1 1683.00 1782.66 68.08 o -7 9 1 545.07 544.27 42.60 o -6 9 1 26.00 33.85 26.24 o -5 9 1 21.47 57.43 18.64 o -4 9 1 0.66 -7.99 15.21 o -3 9 1 233.37 236.95 16.74 o -2 9 1 2764.84 2654.79 51.35 o -1 9 1 1084.43 976.34 26.24 o 0 9 1 607.35 556.44 22.06 o 1 9 1 3959.65 3846.02 78.73 o 2 9 1 2429.51 2468.80 69.60 o 3 9 1 352.42 355.62 29.29 o 4 9 1 2010.69 2202.94 53.63 o 5 9 1 605.78 615.39 37.27 o 6 9 1 8.37 47.16 37.27 o 7 9 1 212.69 192.07 35.37 o -6 10 1 54.04 71.88 29.67 o -5 10 1 387.13 393.27 33.09 o -4 10 1 269.86 283.73 23.58 o -3 10 1 2.52 25.86 15.97 o -2 10 1 272.90 274.61 19.40 o -1 10 1 193.49 142.63 16.35 o 0 10 1 62.89 52.87 17.50 o 1 10 1 50.97 18.26 20.16 o 2 10 1 74.30 46.40 20.92 o 3 10 1 26.30 20.16 22.44 o 4 10 1 109.58 120.95 27.38 o 5 10 1 17.29 -7.61 25.10 o 6 10 1 91.24 68.46 34.23 o -5 11 1 144.58 143.01 31.95 o -4 11 1 398.68 352.96 25.10 o -3 11 1 65.92 39.94 16.35 o -2 11 1 511.42 545.79 36.51 o -1 11 1 1.53 15.59 23.20 o 0 11 1 0.19 0.00 23.58 o 1 11 1 1316.24 1309.90 39.94 o 2 11 1 52.92 66.94 24.72 o 3 11 1 27.23 22.82 23.96 o 4 11 1 824.01 817.35 42.60 o 5 11 1 13.82 -2.66 25.48 o -3 12 1 2230.48 2267.98 71.50 o -2 12 1 190.91 186.75 33.09 o -1 12 1 11.61 -31.57 31.57 o 0 12 1 1245.77 1363.53 55.53 o 1 12 1 32.35 51.35 29.29 o 2 12 1 622.09 596.38 41.08 o 3 12 1 5.46 4.56 20.16 o -10 0 2 993.51 887.72 69.60 o -9 0 2 4558.37 4574.37 173.82 o -8 0 2 232.33 147.19 41.08 o -7 0 2 3.55 -11.03 18.64 o -6 0 2 2630.45 2623.60 69.60 o -5 0 2 1054.81 1068.00 35.37 o -4 0 2 1979.47 2029.12 54.39 o -3 0 2 55.98 69.22 10.65 o -2 0 2 11987.91 13681.65 251.79 o -1 0 2 12969.27 14411.53 321.01 o 0 0 2 7638.22 6641.15 123.61 o 1 0 2 14142.09 14155.94 318.35 o 2 0 2 9603.92 10773.94 244.56 o 3 0 2 1014.69 1178.30 34.99 o 4 0 2 531.04 669.78 25.86 o 5 0 2 6322.69 6685.27 158.22 o 6 0 2 937.59 998.78 36.13 o 7 0 2 8.07 0.76 18.26 o 8 0 2 2995.48 3002.80 81.77 o 9 0 2 517.55 460.97 54.77 o 10 0 2 376.75 327.85 56.29 o -10 1 2 500.43 435.49 43.36 o -9 1 2 859.07 808.61 45.64 o -8 1 2 2294.58 2367.25 74.55 o -7 1 2 315.12 299.71 22.82 o -6 1 2 330.77 298.57 15.59 o -5 1 2 6735.51 6580.29 98.13 o -4 1 2 198.52 243.04 11.03 o -3 1 2 5439.47 6263.85 92.42 o -2 1 2 32720.06 37994.62 683.09 o -1 1 2 11804.19 12343.99 195.88 o 0 1 2 5410.86 4629.52 88.62 o 1 1 2 15685.79 15687.96 249.12 o 2 1 2 5690.09 6120.84 100.41 o 3 1 2 8412.45 9470.51 153.66 o 4 1 2 196.42 273.85 13.31 o 5 1 2 1098.34 1312.56 29.67 o 6 1 2 6720.90 7060.28 118.67 o 7 1 2 82.79 91.28 15.97 o 8 1 2 50.83 47.92 16.35 o 9 1 2 2567.96 2393.87 59.71 o 10 1 2 589.85 580.40 44.12 o -10 2 2 15.08 -27.00 28.15 o -9 2 2 1.67 -25.86 25.86 o -8 2 2 629.18 644.30 31.57 o -7 2 2 38.94 24.72 18.64 o -6 2 2 88.20 91.66 11.41 o -5 2 2 960.40 1036.43 24.34 o -4 2 2 243.83 295.53 12.55 o -3 2 2 5844.56 6603.49 108.78 o -2 2 2 1162.46 1410.31 31.57 o -1 2 2 2445.58 2474.50 46.02 o 0 2 2 1097.10 1065.72 24.34 o 1 2 2 7227.10 6766.66 110.30 o 2 2 2 304.24 312.64 9.89 o 3 2 2 1238.91 1315.98 23.96 o 4 2 2 2493.34 2638.43 42.60 o 5 2 2 1040.64 1236.49 28.53 o 6 2 2 7.01 -0.76 12.17 o 7 2 2 149.79 154.42 17.12 o 8 2 2 245.17 258.63 24.72 o 9 2 2 10.15 8.75 20.54 o 10 2 2 7.31 -26.24 26.24 o -10 3 2 117.37 35.37 34.23 o -9 3 2 859.72 797.58 46.40 o -8 3 2 1367.67 1356.30 43.36 o -7 3 2 467.77 495.20 22.06 o -6 3 2 4326.57 4569.05 80.63 o -5 3 2 12995.77 13357.60 215.65 o -4 3 2 2116.25 2435.71 45.64 o -3 3 2 4361.40 4911.73 82.53 o -2 3 2 13663.04 14840.94 270.80 o -1 3 2 140.81 133.12 10.27 o 0 3 2 1660.09 1656.39 35.37 o 1 3 2 16726.73 15363.91 281.45 o 2 3 2 1053.65 1113.64 27.76 o 3 3 2 1831.39 1979.30 33.47 o 4 3 2 430.18 489.50 14.45 o 5 3 2 1515.92 1617.21 30.05 o 6 3 2 6407.93 6690.21 113.34 o 7 3 2 482.37 520.31 21.68 o 8 3 2 463.64 490.64 28.15 o 9 3 2 2280.32 2404.90 61.62 o 10 3 2 704.79 678.15 46.02 o -10 4 2 633.98 580.40 46.78 o -9 4 2 1967.46 1867.48 66.56 o -8 4 2 86.68 102.69 19.40 o -7 4 2 367.33 391.37 23.58 o -6 4 2 6230.63 6593.98 112.20 o -5 4 2 687.17 759.16 22.82 o -4 4 2 1800.15 1913.88 38.03 o -3 4 2 4400.67 4952.05 83.68 o -2 4 2 2509.36 2606.10 53.25 o -1 4 2 12211.27 11523.59 212.61 o 0 4 2 66.18 81.77 9.51 o 1 4 2 881.86 814.69 22.06 o 2 4 2 18641.03 17588.52 322.53 o 3 4 2 3305.21 3369.07 58.95 o 4 4 2 492.00 500.15 15.21 o 5 4 2 10083.74 10323.24 151.00 o 6 4 2 902.45 914.72 22.44 o 7 4 2 158.06 157.84 18.26 o 8 4 2 1517.94 1646.12 48.68 o 9 4 2 186.74 214.51 27.38 o 10 4 2 256.68 211.09 29.67 o -9 5 2 139.06 130.08 27.38 o -8 5 2 160.09 171.53 20.54 o -7 5 2 2229.39 2270.26 47.92 o -6 5 2 522.59 519.93 22.06 o -5 5 2 3634.65 3818.25 68.84 o -4 5 2 1570.97 1686.44 35.37 o -3 5 2 148.23 165.83 12.55 o -2 5 2 14505.71 14461.74 264.34 o -1 5 2 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