#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202479.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_2202479_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Schugar, Harvey J.' 'Potenza, Joseph A.' _publ_section_title ; A pentanuclear complex exhibiting two short Ni--Cu distances ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m630 _journal_page_last m632 _journal_volume 59 _journal_year 2003 _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 100.480 _cell_angle_gamma 90.000 _cell_length_a 11.8738 _cell_length_b 20.0576 _cell_length_c 21.3480 _exptl_crystal_F_000 2360.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file ci6246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hex4m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.91 _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 22061.62 27827.00 1271.71 o 4 0 0 90594.74 96533.92 4385.55 o 6 0 0 71998.95 77036.02 3531.16 o 8 0 0 27020.27 25503.35 1239.61 o 10 0 0 12.00 56.79 135.81 o 12 0 0 1290.88 1647.05 249.40 o 3 1 0 20168.65 21832.85 716.77 o 5 1 0 74721.52 78362.84 2530.95 o 7 1 0 312.68 293.29 76.77 o 9 1 0 9741.51 9541.52 492.63 o 11 1 0 721.62 914.33 135.36 o 13 1 0 2837.60 3026.79 291.38 o 2 2 0 96146.78 109817.81 3508.76 o 4 2 0 418.01 435.19 59.26 o 6 2 0 6174.81 5771.88 233.10 o 8 2 0 43748.38 42330.35 2512.55 o 10 2 0 2890.07 3114.53 195.56 o 12 2 0 374.49 512.14 129.18 o 1 3 0 31326.97 35799.67 817.15 o 3 3 0 15460.87 17396.93 402.62 o 5 3 0 8208.30 8671.45 249.61 o 7 3 0 16348.57 15513.13 550.84 o 9 3 0 16793.17 17265.12 633.39 o 11 3 0 12.81 -18.45 110.37 o 13 3 0 2876.71 3081.74 321.01 o 0 4 0 26892.62 27580.07 1251.96 o 2 4 0 43478.46 45785.23 1046.60 o 4 4 0 7814.66 8582.20 210.53 o 6 4 0 10504.18 11320.98 323.75 o 8 4 0 18176.76 17325.57 618.05 o 10 4 0 31.81 -103.88 103.88 o 12 4 0 72.65 217.30 190.14 o 1 5 0 44159.30 44415.54 907.09 o 3 5 0 25530.87 28189.94 655.66 o 5 5 0 11802.65 12251.94 295.94 o 7 5 0 1404.23 1300.29 104.37 o 9 5 0 13579.41 12636.37 591.41 o 11 5 0 447.24 555.60 172.85 o 13 5 0 183.34 418.47 128.41 o 0 6 0 23673.63 25114.82 675.50 o 2 6 0 61.60 126.44 36.83 o 4 6 0 1921.44 1674.38 92.37 o 6 6 0 997.63 713.09 62.08 o 8 6 0 11839.33 11392.43 432.65 o 10 6 0 353.61 212.36 153.10 o 12 6 0 0.25 110.09 100.21 o 1 7 0 56668.77 58959.50 1204.91 o 3 7 0 2462.53 2792.96 91.90 o 5 7 0 8747.23 8505.14 197.39 o 7 7 0 2560.15 2335.81 119.27 o 9 7 0 6378.99 6191.74 344.47 o 11 7 0 10.13 15.37 101.28 o 13 7 0 220.28 180.97 118.53 o 0 8 0 13097.14 13853.37 531.89 o 2 8 0 7930.34 8195.44 211.69 o 4 8 0 2256.11 2365.79 87.00 o 6 8 0 2558.18 2719.17 134.73 o 8 8 0 17278.36 17196.54 638.11 o 10 8 0 5775.43 5368.20 422.26 o 12 8 0 3544.53 3914.54 245.10 o 1 9 0 1305.17 1231.72 51.58 o 3 9 0 8066.93 8341.47 220.32 o 5 9 0 2677.63 2520.67 82.95 o 7 9 0 14622.57 13156.87 499.23 o 9 9 0 11665.13 11055.65 449.55 o 11 9 0 4925.98 4947.69 270.63 o 0 10 0 59618.76 60981.20 1625.42 o 2 10 0 26244.90 25676.86 610.07 o 4 10 0 2947.47 2653.44 142.92 o 6 10 0 693.28 719.70 72.36 o 8 10 0 3696.42 3416.62 229.65 o 10 10 0 2666.23 2290.91 178.08 o 12 10 0 2619.95 3470.00 240.49 o 1 11 0 52793.61 51305.97 1060.65 o 3 11 0 57278.03 59924.46 1386.44 o 5 11 0 11294.79 11421.27 298.90 o 7 11 0 694.02 656.02 105.11 o 9 11 0 440.91 593.57 111.10 o 11 11 0 606.36 840.83 160.51 o 0 12 0 17124.35 17586.95 496.94 o 2 12 0 30513.86 29114.63 694.27 o 4 12 0 16473.83 15665.52 395.56 o 6 12 0 330.60 323.94 70.74 o 8 12 0 1499.49 1893.28 195.08 o 10 12 0 62.69 131.76 108.87 o 12 12 0 110.52 33.90 142.11 o 1 13 0 6312.86 6199.14 210.06 o 3 13 0 6941.65 6780.91 196.60 o 5 13 0 18.40 21.98 51.65 o 7 13 0 1434.51 1255.95 126.15 o 9 13 0 293.91 322.12 134.58 o 11 13 0 365.93 515.12 137.06 o 0 14 0 425.15 155.57 121.00 o 2 14 0 268.08 327.81 68.13 o 4 14 0 2736.55 2470.31 105.38 o 6 14 0 1253.36 1081.00 91.22 o 8 14 0 223.86 231.04 103.88 o 10 14 0 210.40 240.51 115.87 o 1 15 0 8.85 45.25 96.90 o 3 15 0 409.40 406.75 75.23 o 5 15 0 707.72 722.66 130.91 o 7 15 0 1834.64 1764.41 155.40 o 9 15 0 60.08 35.21 120.22 o 0 16 0 90.61 103.71 125.94 o 2 16 0 302.16 244.15 95.15 o 4 16 0 1187.34 1362.28 103.42 o 6 16 0 4205.91 4618.73 238.34 o 8 16 0 191.46 -107.21 107.21 o 10 16 0 702.92 828.92 155.39 o 1 17 0 1691.11 1748.70 381.51 o 3 17 0 7873.94 7888.15 433.37 o 5 17 0 173.07 193.45 101.66 o 7 17 0 391.45 674.13 192.61 o 9 17 0 201.42 317.76 137.11 o 0 18 0 6289.82 7042.56 454.36 o 2 18 0 11603.54 11958.95 471.36 o 4 18 0 5230.24 5140.05 258.35 o 6 18 0 707.41 863.00 129.37 o 8 18 0 58.72 -12.35 195.08 o 1 19 0 1216.64 1154.23 139.56 o 3 19 0 1380.15 1433.45 157.12 o 5 19 0 806.93 791.28 171.62 o 7 19 0 2628.79 2842.21 313.61 o 0 20 0 139.13 256.81 180.26 o 2 20 0 397.99 348.19 132.11 o 4 20 0 766.11 907.84 142.89 o 6 20 0 4214.19 4309.00 365.46 o 1 21 0 0.98 34.57 171.62 o 3 21 0 37.22 141.03 124.11 o 5 21 0 352.35 560.66 230.88 o 0 22 0 836.08 1024.78 209.89 o 2 22 0 22.11 210.53 166.68 o 4 22 0 377.20 388.71 134.41 o 1 23 0 27.79 130.66 138.51 o 3 23 0 19.01 371.12 179.03 o -13 1 1 136.69 -33.70 143.15 o -11 1 1 504.16 419.84 120.59 o -9 1 1 18.68 21.89 83.76 o -7 1 1 2436.15 2272.21 135.25 o -5 1 1 13820.20 13453.04 806.24 o -3 1 1 849.26 817.69 102.48 o 3 1 1 1589.11 1698.46 82.82 o 5 1 1 10178.23 9837.88 352.70 o 7 1 1 8743.23 7726.84 305.55 o 9 1 1 172.32 228.59 118.53 o 11 1 1 510.91 601.52 127.62 o 13 1 1 126.71 370.34 144.48 o -12 2 1 1417.01 1570.59 171.93 o -10 2 1 6.63 55.79 98.36 o -8 2 1 9887.03 9885.82 382.75 o -6 2 1 3145.28 2936.29 240.76 o -4 2 1 5589.11 5540.41 249.40 o -2 2 1 112.74 283.71 86.43 o 2 2 1 212309.81 241261.98 10879.91 o 4 2 1 2311.67 1823.03 69.97 o 6 2 1 1084.27 954.80 124.70 o 8 2 1 2441.62 2394.79 150.12 o 10 2 1 189.96 193.81 110.87 o 12 2 1 112.92 265.45 120.48 o -13 3 1 804.16 868.72 175.32 o -11 3 1 1193.53 1332.10 227.18 o -9 3 1 8684.60 7684.20 322.12 o -7 3 1 19578.52 20070.93 694.88 o -5 3 1 2428.24 2174.12 86.65 o -3 3 1 94414.34 107988.45 2186.31 o -1 3 1 193.90 177.73 19.59 o 1 3 1 10486.27 11315.40 303.65 o 3 3 1 36084.66 40051.31 907.93 o 5 3 1 11007.43 12856.24 357.19 o 7 3 1 298.89 527.24 92.60 o 9 3 1 3918.64 3995.75 234.59 o 11 3 1 338.41 464.02 121.89 o 13 3 1 285.16 306.20 192.61 o -12 4 1 5242.42 5328.84 409.91 o -10 4 1 2006.32 2238.85 170.08 o -8 4 1 32495.82 33610.68 1135.78 o -6 4 1 3657.01 3611.16 128.57 o -4 4 1 7467.99 7801.66 174.88 o -2 4 1 27875.45 31809.10 731.00 o 0 4 1 36018.70 37607.59 858.85 o 2 4 1 1244.60 1075.51 68.95 o 4 4 1 24410.91 26410.28 607.24 o 6 4 1 2483.30 2799.21 105.99 o 8 4 1 7116.94 7159.10 298.44 o 10 4 1 318.61 381.02 109.84 o 12 4 1 9.21 -113.92 117.77 o -13 5 1 1352.76 1250.84 156.80 o -11 5 1 9.97 -49.63 111.12 o -9 5 1 7777.11 7808.02 331.41 o -7 5 1 14619.57 14831.44 528.93 o -5 5 1 6181.16 6340.62 149.65 o -3 5 1 84289.48 93357.05 1895.21 o -1 5 1 303.13 246.13 45.62 o 1 5 1 6809.82 7001.17 174.06 o 3 5 1 113995.58 124849.16 3230.74 o 5 5 1 1322.61 1478.80 60.90 o 7 5 1 1378.50 1462.59 109.63 o 9 5 1 7211.22 7733.12 327.58 o 11 5 1 1679.09 1807.56 229.65 o 13 5 1 62.59 -204.96 204.96 o -12 6 1 33.57 38.86 113.92 o -10 6 1 4796.09 4988.17 260.17 o -8 6 1 8055.01 7803.34 318.23 o -6 6 1 8744.81 8707.16 230.77 o -4 6 1 1548.93 1978.71 64.13 o -2 6 1 63450.01 66885.65 1527.81 o 0 6 1 12862.41 13553.11 263.86 o 2 6 1 29266.30 29186.19 677.77 o 4 6 1 61920.75 67900.04 1538.21 o 6 6 1 19924.28 21389.89 586.99 o 8 6 1 6732.36 6489.51 277.04 o 10 6 1 3.84 -91.37 153.10 o 12 6 1 2210.74 2237.22 271.63 o -13 7 1 43.98 16.23 118.53 o -11 7 1 6134.22 5774.56 508.68 o -9 7 1 248.84 546.47 221.01 o -7 7 1 734.10 809.41 75.16 o -5 7 1 68476.30 72720.85 1488.26 o -3 7 1 726.60 704.10 46.33 o -1 7 1 20059.13 19535.17 412.15 o 1 7 1 23730.76 24584.18 513.14 o 3 7 1 15593.56 15983.38 385.64 o 5 7 1 6651.22 6796.70 180.51 o 7 7 1 1551.14 1585.80 244.46 o 9 7 1 1543.19 1434.69 192.61 o 11 7 1 5445.86 4746.07 370.40 o 13 7 1 472.34 451.51 134.99 o -12 8 1 3154.37 3125.87 291.38 o -10 8 1 11474.23 10247.19 432.93 o -8 8 1 68.42 108.43 87.22 o -6 8 1 26085.04 25060.25 701.63 o -4 8 1 22751.10 23135.65 490.76 o -2 8 1 17.53 26.34 34.74 o 0 8 1 62247.35 66116.93 1239.62 o 2 8 1 36.03 61.68 34.61 o 4 8 1 1558.70 1459.54 82.69 o 6 8 1 25558.73 26300.08 724.42 o 8 8 1 682.02 681.54 150.63 o 10 8 1 87.31 139.92 161.74 o 12 8 1 3910.88 3889.67 319.78 o -11 9 1 2328.75 2330.28 187.70 o -9 9 1 16.27 -54.03 91.36 o -7 9 1 2285.71 2289.18 148.42 o -5 9 1 11782.67 11291.09 290.74 o -3 9 1 4290.47 4073.12 124.58 o -1 9 1 1525.86 1738.84 69.68 o 1 9 1 8051.28 8042.06 184.98 o 3 9 1 12275.13 10884.98 285.13 o 5 9 1 161.09 104.78 65.33 o 7 9 1 1838.25 1889.30 137.06 o 9 9 1 7024.04 7173.23 323.87 o 11 9 1 712.71 903.19 137.64 o -12 10 1 183.23 137.24 115.87 o -10 10 1 784.50 906.02 254.34 o -8 10 1 23683.22 22784.42 823.11 o -6 10 1 872.26 1028.69 81.50 o -4 10 1 402.22 490.44 57.03 o -2 10 1 18774.82 18726.99 455.45 o 0 10 1 16149.17 16482.84 327.19 o 2 10 1 6973.91 6575.07 181.03 o 4 10 1 14829.96 13788.91 347.09 o 6 10 1 16.72 -10.45 72.62 o 8 10 1 8455.20 8426.62 358.74 o 10 10 1 5622.24 5654.79 404.97 o 12 10 1 29.26 52.45 118.83 o -11 11 1 180.62 229.07 111.38 o -9 11 1 4393.43 4335.80 238.34 o -7 11 1 2246.52 2007.01 147.54 o -5 11 1 6675.15 6341.50 348.58 o -3 11 1 3127.42 2938.66 169.66 o -1 11 1 3233.12 3205.29 95.01 o 1 11 1 14428.93 14119.42 312.85 o 3 11 1 8134.28 7757.64 212.96 o 5 11 1 56.67 78.54 47.42 o 7 11 1 123.71 117.75 109.89 o 9 11 1 9260.36 9232.20 429.67 o 11 11 1 84.33 114.45 114.40 o -12 12 1 14.52 -5.87 119.87 o -10 12 1 3.41 -96.71 96.71 o -8 12 1 5415.37 5616.52 275.00 o -6 12 1 7792.65 7871.15 490.33 o -4 12 1 5311.15 4979.07 156.12 o -2 12 1 638.04 602.89 84.93 o 0 12 1 74323.74 75178.12 1543.71 o 2 12 1 4496.56 4458.05 139.03 o 4 12 1 531.43 474.84 55.62 o 6 12 1 319.97 284.86 65.16 o 8 12 1 3164.00 3387.82 204.27 o 10 12 1 555.41 835.89 244.46 o -11 13 1 283.57 601.25 140.16 o -9 13 1 2110.14 2041.12 164.94 o -7 13 1 144.94 82.39 89.54 o -5 13 1 7159.04 6808.50 317.57 o -3 13 1 229.56 192.68 51.06 o -1 13 1 8526.09 8359.97 267.31 o 1 13 1 17634.11 16559.98 408.21 o 3 13 1 1005.68 940.54 67.54 o 5 13 1 2519.09 2524.48 106.47 o 7 13 1 481.01 497.00 101.09 o 9 13 1 1356.32 1542.73 155.14 o 11 13 1 370.17 322.15 127.94 o -10 14 1 12.32 -80.91 109.76 o -8 14 1 1553.57 1521.31 145.73 o -6 14 1 1351.43 1551.95 108.83 o -4 14 1 687.17 657.34 101.58 o -2 14 1 38.58 119.12 63.61 o 0 14 1 6277.19 6231.19 260.06 o 2 14 1 351.10 117.08 86.38 o 4 14 1 413.94 367.36 63.20 o 6 14 1 218.47 222.87 75.71 o 8 14 1 1017.28 876.75 192.61 o 10 14 1 6.94 -101.24 101.24 o -9 15 1 1148.30 1016.60 301.26 o -7 15 1 2225.37 1881.86 124.76 o -5 15 1 122.53 132.55 60.02 o -3 15 1 1152.46 1197.15 93.23 o -1 15 1 101.44 100.63 71.89 o 1 15 1 2545.29 2459.09 234.59 o 3 15 1 4315.68 4470.65 176.37 o 5 15 1 742.58 598.59 83.21 o 7 15 1 663.40 705.12 119.12 o 9 15 1 537.48 571.50 155.57 o -10 16 1 237.46 -54.61 234.59 o -8 16 1 1980.97 1974.56 171.82 o -6 16 1 425.80 486.31 87.26 o -4 16 1 3092.97 3021.03 179.51 o -2 16 1 2885.89 2701.35 136.26 o 0 16 1 5449.97 5894.71 268.83 o 2 16 1 15090.42 15255.58 795.13 o 4 16 1 3175.46 3519.62 207.39 o 6 16 1 3319.09 3652.18 206.91 o 8 16 1 1423.90 1754.51 195.08 o 10 16 1 24.55 -36.34 129.86 o -9 17 1 575.91 662.33 204.96 o -7 17 1 1170.50 1230.81 161.74 o -5 17 1 519.60 548.56 86.34 o -3 17 1 223.35 133.56 127.17 o -1 17 1 4959.53 4566.62 383.98 o 1 17 1 5599.57 5364.56 257.51 o 3 17 1 6935.15 6577.18 655.61 o 5 17 1 5198.35 5380.03 211.66 o 7 17 1 2574.12 2857.03 271.63 o 9 17 1 184.68 -2.47 209.89 o -8 18 1 18.23 125.94 200.02 o -6 18 1 5.27 -110.87 110.87 o -4 18 1 694.78 789.69 125.86 o -2 18 1 4652.24 3982.93 225.06 o 0 18 1 400.65 673.60 129.18 o 2 18 1 149.62 102.64 116.06 o 4 18 1 902.61 902.92 130.88 o 6 18 1 681.29 615.31 130.07 o 8 18 1 10.36 -2.47 197.55 o -7 19 1 721.42 496.77 260.52 o -5 19 1 1116.19 1079.23 145.60 o -3 19 1 8146.35 8481.66 366.68 o -1 19 1 5611.09 5324.74 268.02 o 1 19 1 2348.68 2862.19 245.70 o 3 19 1 3484.67 3762.72 223.42 o 5 19 1 1265.12 1329.71 192.61 o -6 20 1 27.05 254.34 204.96 o -4 20 1 455.74 458.89 127.62 o -2 20 1 3455.49 3387.87 216.96 o 0 20 1 2700.31 2819.40 309.90 o 2 20 1 881.89 1072.85 151.03 o 4 20 1 1604.99 1838.82 382.75 o 6 20 1 607.51 555.60 187.67 o -5 21 1 1798.51 1773.32 176.85 o -3 21 1 271.28 483.61 132.15 o -1 21 1 963.35 1233.71 169.15 o 1 21 1 189.69 72.33 121.98 o 3 21 1 1067.17 1397.72 237.06 o 5 21 1 201.37 252.16 135.66 o -4 22 1 17.19 -11.94 126.35 o -2 22 1 1362.44 1730.42 201.25 o 0 22 1 404.62 879.22 144.04 o 2 22 1 233.92 67.54 131.13 o 4 22 1 654.97 815.74 155.14 o -3 23 1 2592.63 2432.55 214.77 o -1 23 1 973.10 1032.46 159.76 o 1 23 1 175.54 335.16 142.27 o 3 23 1 1333.53 1489.82 307.43 o -14 0 2 828.87 826.85 159.25 o -12 0 2 511.52 464.24 197.55 o -10 0 2 6620.32 7230.23 454.36 o -8 0 2 1721.11 1568.03 162.98 o -6 0 2 61411.54 65699.27 3020.00 o -4 0 2 177973.52 198283.09 8958.77 o -2 0 2 3376.27 3363.35 124.76 o 2 0 2 43549.58 48799.10 2219.94 o 4 0 2 4212.85 4499.14 251.87 o 6 0 2 14966.09 13978.94 698.82 o 8 0 2 16343.53 14611.09 755.62 o 10 0 2 2812.96 2822.46 256.81 o 12 0 2 1670.99 1405.05 242.00 o -13 1 2 4645.47 4860.06 279.75 o -11 1 2 7781.76 7782.94 349.20 o -9 1 2 221.88 174.88 97.73 o -7 1 2 0.05 -42.74 64.63 o -5 1 2 114921.45 124918.36 4010.76 o -3 1 2 575.56 461.31 54.24 o -1 1 2 167.34 190.14 29.63 o 1 1 2 217075.53 246934.05 11126.85 o 3 1 2 80818.95 88350.62 2834.77 o 5 1 2 652.02 732.84 185.20 o 7 1 2 1559.31 1420.82 154.33 o 9 1 2 24688.86 26005.93 907.08 o 11 1 2 132.35 148.05 113.56 o 13 1 2 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