#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203302.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_2203302_Fobs loop_ _publ_author_name 'Adams, Harry' 'Clunas, Scott' 'Fenton, David E.' _publ_section_title ; A dinuclear nickel(II) complex of the ligand 2,6-bis[2-(dimethylamino)ethyliminomethyl]-4-methylphenol ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m338 _journal_page_last m339 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.039 _cell_angle_gamma 90.000 _cell_length_a 10.5662 _cell_length_b 11.8911 _cell_length_c 25.1578 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb6019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IFN122M in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 854.31 987.99 188.09 o 4 0 0 13620.24 13548.02 401.93 o 6 0 0 14393.22 15216.93 481.91 o 8 0 0 50514.92 49414.23 1232.76 o 10 0 0 9896.39 8221.71 983.04 o 12 0 0 9089.69 8087.08 1112.73 o 1 1 0 35896.08 32834.46 4576.14 o 2 1 0 36650.29 42098.50 2348.33 o 3 1 0 5288.10 5976.31 266.92 o 4 1 0 33.59 86.15 60.54 o 5 1 0 20.71 127.71 70.47 o 6 1 0 844.45 878.74 99.09 o 7 1 0 7358.70 7045.09 394.23 o 8 1 0 3936.37 3937.27 186.70 o 9 1 0 1721.00 1902.87 216.91 o 10 1 0 4899.21 5072.52 577.97 o 11 1 0 282.90 16.80 416.42 o 12 1 0 1677.66 2206.46 583.54 o 0 2 0 92541.29 92020.84 2378.90 o 1 2 0 8286.04 6754.14 1313.33 o 2 2 0 61428.70 68161.55 977.03 o 3 2 0 11.40 68.11 74.95 o 4 2 0 16879.76 17091.81 718.04 o 5 2 0 2473.66 2344.41 113.99 o 6 2 0 7837.32 7965.54 260.20 o 7 2 0 346.33 221.15 95.35 o 8 2 0 12055.58 12114.91 601.23 o 9 2 0 44.90 125.02 180.53 o 10 2 0 3182.04 3208.94 286.64 o 11 2 0 450.52 756.94 445.19 o 12 2 0 4747.90 4793.09 688.95 o 1 3 0 55644.46 55976.07 3008.18 o 2 3 0 128372.01 134397.69 3152.61 o 3 3 0 550.66 444.63 86.96 o 4 3 0 3.34 30.78 88.66 o 5 3 0 1297.89 1354.38 88.56 o 6 3 0 3148.29 3145.63 220.21 o 7 3 0 3334.57 3389.27 245.49 o 8 3 0 8251.56 8039.57 373.53 o 9 3 0 1448.86 1515.26 233.54 o 10 3 0 11222.07 10789.03 811.01 o 11 3 0 3936.31 4147.21 574.76 o 12 3 0 4087.77 4109.56 645.37 o 0 4 0 706.66 629.49 98.43 o 1 4 0 2266.30 2067.25 295.65 o 2 4 0 35897.43 39444.81 692.15 o 3 4 0 24.63 12.90 85.20 o 4 4 0 6109.16 6295.43 267.98 o 5 4 0 536.70 393.42 135.56 o 6 4 0 4628.91 4500.17 362.78 o 7 4 0 1027.38 842.12 182.22 o 8 4 0 2401.69 2266.03 239.57 o 9 4 0 525.47 751.95 208.67 o 10 4 0 4202.29 4341.95 371.93 o 11 4 0 80.23 72.57 243.64 o 1 5 0 36238.92 37672.32 673.40 o 2 5 0 7212.57 7119.92 270.22 o 3 5 0 2162.48 2571.50 130.00 o 4 5 0 10055.50 10891.17 384.80 o 5 5 0 3217.82 3212.69 212.31 o 6 5 0 1420.79 1770.38 206.94 o 7 5 0 2971.57 3083.75 254.74 o 8 5 0 1100.74 901.77 213.64 o 9 5 0 92.46 -93.33 204.62 o 10 5 0 1676.29 1767.35 279.52 o 11 5 0 939.55 1194.41 291.36 o 0 6 0 26949.49 27712.37 708.58 o 1 6 0 10050.77 9695.95 249.15 o 2 6 0 4346.53 4483.29 164.39 o 3 6 0 5239.32 5702.99 193.71 o 4 6 0 7702.50 8363.67 268.83 o 5 6 0 4056.07 4579.30 251.89 o 6 6 0 813.41 713.10 174.14 o 7 6 0 3048.10 3023.53 290.00 o 8 6 0 1014.90 1223.50 242.14 o 9 6 0 4977.54 4759.43 361.99 o 10 6 0 3261.38 3329.10 386.37 o 11 6 0 42.74 -118.32 267.86 o 1 7 0 47.81 123.76 99.88 o 2 7 0 11104.63 10650.16 319.71 o 3 7 0 13895.12 13987.44 455.04 o 4 7 0 44.89 122.38 109.10 o 5 7 0 6170.81 6510.46 268.33 o 6 7 0 26.87 130.75 167.40 o 7 7 0 417.54 441.61 199.30 o 8 7 0 1066.20 1019.96 240.27 o 9 7 0 2538.01 2754.56 425.95 o 10 7 0 1638.11 1874.93 351.19 o 0 8 0 3791.52 3844.06 299.96 o 1 8 0 1896.11 1959.46 164.67 o 2 8 0 388.41 256.23 122.03 o 3 8 0 91.55 119.02 126.00 o 4 8 0 2696.23 2737.46 215.51 o 5 8 0 7.67 -51.42 129.56 o 6 8 0 736.62 729.00 160.97 o 7 8 0 326.12 468.53 169.61 o 8 8 0 80.09 -140.37 213.67 o 9 8 0 8.94 100.78 396.63 o 10 8 0 145.91 495.42 490.04 o 1 9 0 260.85 211.79 166.81 o 2 9 0 7123.58 7047.79 311.14 o 3 9 0 19564.74 19035.96 569.09 o 4 9 0 13895.21 13681.55 484.82 o 5 9 0 2747.25 2973.77 255.68 o 6 9 0 340.18 197.02 173.37 o 7 9 0 76.64 108.46 204.08 o 8 9 0 2659.02 3131.24 334.11 o 9 9 0 2.84 -31.20 247.97 o 0 10 0 10685.87 10354.11 553.39 o 1 10 0 8800.25 8457.02 381.14 o 2 10 0 6733.18 6701.82 325.14 o 3 10 0 391.62 303.74 150.41 o 4 10 0 859.54 784.06 184.29 o 5 10 0 26.19 -80.25 163.90 o 6 10 0 2793.10 3203.40 290.34 o 7 10 0 3556.92 4359.43 709.81 o 8 10 0 829.75 1043.80 262.20 o 1 11 0 1262.81 1131.39 184.23 o 2 11 0 1052.17 1057.61 190.40 o 3 11 0 348.69 361.54 165.20 o 4 11 0 2514.89 2568.28 249.41 o 5 11 0 292.07 111.77 192.49 o 6 11 0 207.31 174.60 201.89 o 7 11 0 146.32 336.29 219.35 o 0 12 0 7663.59 6818.92 513.80 o 1 12 0 7542.69 6713.87 350.34 o 2 12 0 8203.26 6854.81 364.01 o 3 12 0 1753.85 1704.93 317.78 o 4 12 0 1213.66 1316.01 297.49 o 5 12 0 259.97 27.90 201.14 o 6 12 0 9003.52 7880.95 4924.12 o 1 13 0 7111.68 6151.71 360.82 o 2 13 0 578.62 555.05 199.47 o 3 13 0 884.14 973.83 223.68 o 4 13 0 2067.89 1867.93 260.38 o 0 14 0 10141.29 9182.98 658.33 o 1 14 0 209.66 397.18 209.58 o -11 0 1 490.49 1151.34 641.50 o -9 0 1 4734.64 4621.92 305.12 o -7 0 1 59675.91 60294.70 2563.53 o -5 0 1 2100.47 2157.98 164.23 o -3 0 1 14241.79 14003.72 414.30 o 1 0 1 53885.74 66531.04 1814.62 o 3 0 1 1144.12 1235.69 102.34 o 5 0 1 23741.59 22408.07 743.47 o 7 0 1 2968.87 3157.14 273.73 o 9 0 1 80.00 -235.61 496.97 o 11 0 1 566.05 187.10 610.81 o -12 1 1 1014.73 1034.87 532.48 o -11 1 1 5.64 -321.03 412.53 o -10 1 1 316.85 461.76 217.14 o -9 1 1 2291.60 2033.64 224.69 o -8 1 1 7286.67 7216.71 250.48 o -7 1 1 142.32 114.76 113.17 o -6 1 1 634.46 575.98 97.88 o -5 1 1 12190.44 12374.74 280.23 o -4 1 1 16756.84 17928.02 617.86 o -3 1 1 62.56 219.42 106.09 o -2 1 1 7408.71 6178.76 2395.61 o -1 1 1 646.84 396.82 209.38 o 0 1 1 71482.87 70011.78 1822.54 o 1 1 1 15284.75 16612.76 389.62 o 2 1 1 1460.60 1506.29 137.33 o 3 1 1 23914.53 25798.47 1108.40 o 4 1 1 1909.53 2035.66 92.14 o 5 1 1 17254.81 17745.65 321.84 o 6 1 1 1623.11 1580.76 114.47 o 7 1 1 623.23 554.05 102.04 o 8 1 1 19101.88 17713.18 584.19 o 9 1 1 117.48 -141.87 165.42 o 10 1 1 851.83 785.15 404.52 o 11 1 1 120.27 27.77 437.84 o 12 1 1 2968.53 2995.87 581.61 o -12 2 1 1020.45 946.99 548.43 o -11 2 1 1007.50 1056.39 478.56 o -10 2 1 2773.42 2566.93 269.98 o -9 2 1 1268.83 1166.31 210.54 o -8 2 1 3409.75 3613.28 260.35 o -7 2 1 17356.06 16853.74 384.24 o -6 2 1 14.10 66.68 85.10 o -5 2 1 53.77 96.78 69.77 o -4 2 1 4871.50 4467.74 238.34 o -3 2 1 852.89 579.07 319.22 o -2 2 1 2765.35 2337.63 967.12 o -1 2 1 5984.86 3735.41 1927.47 o 0 2 1 440.31 269.81 286.10 o 1 2 1 18524.85 19481.51 831.29 o 2 2 1 61.92 118.55 93.16 o 3 2 1 24712.18 27806.22 552.97 o 4 2 1 1983.67 1899.73 134.51 o 5 2 1 4244.82 4418.59 193.11 o 6 2 1 10883.63 11366.75 392.63 o 7 2 1 1114.69 1209.90 174.60 o 8 2 1 2527.64 2478.45 227.59 o 9 2 1 1441.97 1308.33 216.50 o 10 2 1 1108.01 1225.59 233.73 o 11 2 1 1769.74 845.64 461.40 o 12 2 1 26.51 574.20 506.13 o -12 3 1 3.69 -166.11 516.22 o -11 3 1 606.03 677.44 245.48 o -10 3 1 2103.27 2352.76 273.45 o -9 3 1 4811.83 4513.69 307.74 o -8 3 1 437.02 372.56 175.14 o -7 3 1 4203.17 4662.67 321.33 o -6 3 1 15443.08 14671.11 676.75 o -5 3 1 66708.80 69199.73 1593.45 o -4 3 1 113.96 20.89 96.11 o -3 3 1 14431.41 9853.71 4820.88 o -2 3 1 4687.03 5478.75 262.84 o -1 3 1 1013.23 723.66 238.77 o 0 3 1 8460.02 5827.88 2823.65 o 1 3 1 11607.85 11403.12 246.70 o 2 3 1 43872.13 47778.18 1644.14 o 3 3 1 21340.85 22480.35 519.55 o 4 3 1 8209.94 7503.56 1421.90 o 5 3 1 30531.58 29485.82 952.79 o 6 3 1 1218.08 1474.98 180.50 o 7 3 1 10120.33 10486.12 487.99 o 8 3 1 242.28 353.67 175.67 o 9 3 1 1179.92 1049.54 218.20 o 10 3 1 996.70 1037.81 311.67 o 11 3 1 33.61 169.75 233.71 o 12 3 1 1644.06 1737.43 534.70 o -11 4 1 1208.67 1390.36 279.48 o -10 4 1 442.52 347.25 236.19 o -9 4 1 142.32 219.10 192.41 o -8 4 1 18.95 36.69 173.89 o -7 4 1 76.30 2.61 161.59 o -6 4 1 5930.66 6986.81 307.33 o -5 4 1 11261.38 8537.24 2135.11 o -4 4 1 3071.03 2088.24 998.13 o -3 4 1 45621.67 25431.96 17441.69 o -2 4 1 3713.03 3206.15 798.29 o -1 4 1 15401.46 7344.07 4295.56 o 0 4 1 3457.88 2643.36 643.39 o 1 4 1 10339.27 10403.97 249.70 o 2 4 1 9364.78 9700.25 332.58 o 3 4 1 17837.72 19196.54 609.28 o 4 4 1 165.42 165.43 105.31 o 5 4 1 4019.99 4027.40 707.53 o 6 4 1 451.23 298.54 145.40 o 7 4 1 7158.24 7060.58 342.42 o 8 4 1 926.72 1011.40 205.39 o 9 4 1 5273.10 5158.54 350.83 o 10 4 1 5531.24 5791.78 422.68 o 11 4 1 334.91 263.91 256.71 o -11 5 1 395.51 397.49 263.07 o -10 5 1 341.16 412.03 267.59 o -9 5 1 3129.14 3015.25 302.45 o -8 5 1 37.57 -60.37 187.53 o -7 5 1 3854.20 4176.28 282.77 o -6 5 1 28867.63 23730.79 4374.59 o -5 5 1 2097.66 1805.43 866.68 o -4 5 1 23.84 50.98 87.27 o -3 5 1 1618.86 1363.88 366.17 o -2 5 1 153.71 69.16 66.02 o -1 5 1 85.92 91.97 66.30 o 0 5 1 52.13 77.73 65.98 o 1 5 1 14680.59 13936.85 321.51 o 2 5 1 18690.11 18624.83 413.48 o 3 5 1 1369.99 1468.98 130.00 o 4 5 1 86.04 219.99 111.45 o 5 5 1 13739.76 13563.77 383.98 o 6 5 1 495.30 376.64 176.04 o 7 5 1 107.23 148.32 171.47 o 8 5 1 2251.06 2175.63 251.35 o 9 5 1 546.15 356.26 227.37 o 10 5 1 2826.06 3337.72 336.25 o 11 5 1 214.32 378.80 460.88 o -11 6 1 1054.26 960.61 304.66 o -10 6 1 1097.47 1064.39 401.53 o -9 6 1 4621.72 4449.33 338.58 o -8 6 1 2792.04 3024.10 290.01 o -7 6 1 3526.13 2941.88 490.79 o -6 6 1 4417.45 3130.83 1360.24 o -5 6 1 15795.95 10826.84 5212.43 o -4 6 1 438.56 347.03 121.91 o -3 6 1 37764.15 28402.82 9472.89 o -2 6 1 11776.63 9040.49 2632.01 o -1 6 1 1901.25 1654.99 386.30 o 0 6 1 8843.02 8496.86 248.61 o 1 6 1 5090.72 5075.22 206.12 o 2 6 1 3584.04 3591.61 173.00 o 3 6 1 38317.33 36848.74 734.87 o 4 6 1 1324.94 1406.00 157.52 o 5 6 1 5857.84 6063.51 271.32 o 6 6 1 8765.03 8970.59 377.61 o 7 6 1 18753.41 19226.59 1023.27 o 8 6 1 4572.18 4529.15 336.41 o 9 6 1 1254.27 1181.09 270.98 o 10 6 1 171.59 93.73 409.34 o 11 6 1 1376.45 1457.10 502.30 o -10 7 1 171.79 542.45 266.70 o -9 7 1 49.26 -96.21 222.74 o -8 7 1 26.69 124.46 205.28 o -7 7 1 650.77 176.11 170.16 o -6 7 1 56.52 67.45 137.53 o -5 7 1 12529.44 10060.99 3825.61 o -4 7 1 17295.80 12811.94 5708.22 o -3 7 1 1.11 39.82 82.34 o -2 7 1 9134.08 5051.79 2461.42 o -1 7 1 4714.70 3273.51 941.60 o 0 7 1 262.81 259.38 100.12 o 1 7 1 53.96 58.32 101.68 o 2 7 1 1282.91 1197.07 180.18 o 3 7 1 6353.20 6146.23 253.23 o 4 7 1 8430.78 8623.86 315.35 o 5 7 1 2681.19 2873.77 196.27 o 6 7 1 4529.00 4879.29 304.34 o 7 7 1 4100.11 4188.98 321.40 o 8 7 1 310.32 335.51 220.61 o 9 7 1 499.49 281.49 368.85 o 10 7 1 482.13 513.11 671.20 o -10 8 1 31.30 342.67 283.59 o -9 8 1 3414.07 2797.05 1091.93 o -8 8 1 10.02 80.06 204.61 o -7 8 1 13.53 7.07 144.09 o -6 8 1 437.22 276.52 198.18 o -5 8 1 21858.89 22317.69 663.28 o -4 8 1 13.30 79.64 101.25 o -3 8 1 26.99 45.58 90.34 o -2 8 1 2946.32 1492.50 1287.46 o -1 8 1 5007.94 4623.17 552.31 o 0 8 1 2404.25 2368.58 160.19 o 1 8 1 6340.67 5904.63 239.23 o 2 8 1 1064.89 1117.54 140.97 o 3 8 1 20398.16 19801.70 592.99 o 4 8 1 3247.30 3278.84 247.99 o 5 8 1 3050.16 3280.61 256.25 o 6 8 1 500.10 643.24 185.77 o 7 8 1 516.87 392.93 276.17 o 8 8 1 122.65 115.78 302.97 o 9 8 1 713.17 1000.38 419.05 o 10 8 1 2553.31 2609.41 556.92 o -9 9 1 4343.79 4065.54 2842.21 o -8 9 1 276.39 311.80 181.59 o -7 9 1 4283.89 4191.76 1368.71 o -6 9 1 1426.82 1123.21 368.54 o -5 9 1 15552.26 16503.46 591.01 o -4 9 1 20233.13 11520.17 9555.70 o -3 9 1 1502.21 722.08 685.06 o -2 9 1 1803.19 1047.32 754.36 o -1 9 1 1930.98 1973.63 177.29 o 0 9 1 4512.82 4535.22 276.70 o 1 9 1 14161.64 13919.75 408.90 o 2 9 1 244.96 186.15 128.98 o 3 9 1 2253.07 2335.29 210.62 o 4 9 1 14135.16 13943.41 490.60 o 5 9 1 8175.58 8460.76 400.56 o 6 9 1 2203.78 2373.32 250.75 o 7 9 1 1554.21 1757.64 254.91 o 8 9 1 2912.13 3780.56 509.34 o 9 9 1 257.96 236.27 311.84 o -8 10 1 2953.40 3122.14 547.45 o -7 10 1 4300.50 4277.07 1037.00 o -6 10 1 4545.46 4367.75 449.45 o -5 10 1 4411.49 3902.47 398.96 o -4 10 1 87.73 -74.85 183.14 o -3 10 1 939.76 401.16 420.74 o -2 10 1 330.16 165.61 147.01 o -1 10 1 5325.11 4794.63 263.19 o 0 10 1 10627.81 10457.53 393.04 o 1 10 1 516.12 571.95 154.43 o 2 10 1 3466.10 3071.48 227.27 o 3 10 1 12.51 -78.31 140.76 o 4 10 1 3553.57 3414.69 265.90 o 5 10 1 2150.17 2436.20 250.05 o 6 10 1 2462.96 2737.72 282.04 o 7 10 1 262.85 95.73 213.54 o 8 10 1 1312.55 1314.06 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2868.93 267.38 o 0 13 1 3487.25 3001.55 267.39 o 1 13 1 2975.51 2603.38 267.51 o 2 13 1 5325.42 5089.77 337.40 o 3 13 1 562.90 489.66 206.98 o 4 13 1 2226.79 2405.97 278.24 o -1 14 1 1880.49 1624.38 257.53 o 0 14 1 1115.93 1185.22 237.18 o 1 14 1 2533.60 2766.16 282.04 o -12 0 2 375.27 498.95 706.84 o -10 0 2 9883.70 8576.12 1031.55 o -8 0 2 21.21 -49.34 162.02 o -6 0 2 195.68 291.07 165.82 o 0 0 2 72389.66 61632.66 1703.74 o 2 0 2 6706.45 8052.43 423.71 o 4 0 2 21686.32 21401.78 1216.18 o 6 0 2 426.34 356.57 131.06 o 8 0 2 3560.02 3329.47 252.12 o 10 0 2 2265.57 1944.30 635.56 o 12 0 2 486.72 409.85 703.87 o -12 1 2 967.98 890.30 536.94 o -11 1 2 856.93 1339.94 492.37 o -10 1 2 81.74 186.63 190.63 o -9 1 2 2569.40 2720.00 246.51 o -8 1 2 7314.67 7263.32 321.36 o -7 1 2 23044.46 22046.26 464.04 o -6 1 2 135.91 101.12 80.20 o -5 1 2 10793.64 10894.69 259.62 o -4 1 2 441.85 475.31 111.99 o -3 1 2 1708.97 1737.89 508.33 o -2 1 2 10739.77 13108.42 1041.11 o -1 1 2 16141.85 18808.18 421.23 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