#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203453.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_2203453_Fobs loop_ _publ_author_name 'Berkessel, Albrecht' 'Bolte, Michael' _publ_section_title ; rac-Bis[\m-N-salicylidene-N'-(\a-phenylsulfanylmethyl-2-oxidobenzyl)propylenediamine-N,N',O,O,O']nickel(II) dichloromethane solvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m387 _journal_page_last m389 _journal_volume 60 _journal_year 2004 _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 97.820 _cell_angle_gamma 90.000 _cell_length_a 25.3800 _cell_length_b 7.9760 _cell_length_c 22.9500 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.9408 _[local]_cod_data_source_file lh6176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AB2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.77 _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 165117.92 47323.52 4393.01 o 4 0 0 14729.68 9054.19 884.88 o 6 0 0 222.45 85.82 27.68 o 8 0 0 2962.84 1893.86 111.37 o 10 0 0 4154.22 3861.97 250.98 o 12 0 0 55.99 55.05 64.61 o 14 0 0 347.88 633.55 53.71 o 16 0 0 20551.04 27769.74 3189.37 o 18 0 0 5061.78 6779.53 1066.58 o 20 0 0 1539.35 2630.45 586.44 o 22 0 0 361.71 441.14 65.65 o 24 0 0 153.04 124.82 53.84 o 1 1 0 554.51 618.59 15.17 o 3 1 0 2843.07 4184.02 383.45 o 5 1 0 2035.20 2987.66 246.91 o 7 1 0 213.74 322.15 32.72 o 9 1 0 4331.11 4846.00 869.23 o 11 1 0 1101.29 1479.37 310.78 o 13 1 0 2549.12 3869.08 627.23 o 15 1 0 388.71 487.81 56.34 o 17 1 0 66.68 60.01 29.61 o 19 1 0 104.85 94.48 33.53 o 21 1 0 427.75 832.95 69.01 o 23 1 0 1.38 12.55 26.91 o 25 1 0 54.53 78.62 34.07 o 0 2 0 55657.35 98657.13 1001.58 o 2 2 0 51974.94 61898.61 835.06 o 4 2 0 39299.25 62313.16 1572.35 o 6 2 0 19367.93 24894.95 848.56 o 8 2 0 6622.47 7080.95 302.47 o 10 2 0 3141.92 3089.13 177.57 o 12 2 0 1906.03 1937.71 138.62 o 14 2 0 432.91 701.03 110.76 o 16 2 0 3351.63 3652.22 445.22 o 18 2 0 109.01 187.20 36.62 o 20 2 0 56.49 59.27 34.18 o 22 2 0 34.57 163.24 73.90 o 24 2 0 698.71 1193.28 210.76 o 1 3 0 865.09 1198.01 35.55 o 3 3 0 8886.49 11675.05 153.65 o 5 3 0 8015.26 6599.43 307.89 o 7 3 0 15298.91 18994.50 701.33 o 9 3 0 4564.20 4614.85 66.99 o 11 3 0 4613.68 5767.03 377.92 o 13 3 0 1902.06 3079.60 70.87 o 15 3 0 485.00 565.00 58.97 o 17 3 0 84.05 98.72 44.86 o 19 3 0 2162.79 3213.85 1018.17 o 21 3 0 1131.44 1257.69 508.65 o 23 3 0 937.07 1347.62 639.59 o 0 4 0 287.47 306.01 42.07 o 2 4 0 5031.66 5169.17 76.12 o 4 4 0 1472.72 1564.31 44.42 o 6 4 0 7727.17 7385.74 109.82 o 8 4 0 832.62 783.65 43.09 o 10 4 0 815.62 940.22 48.18 o 12 4 0 2625.32 2105.34 68.78 o 14 4 0 2136.71 2582.99 199.70 o 16 4 0 4865.31 5616.10 706.02 o 18 4 0 1328.93 1454.63 325.39 o 20 4 0 41.22 43.56 37.53 o 22 4 0 1239.38 1880.25 577.27 o 1 5 0 133.36 134.42 32.53 o 3 5 0 4351.83 4360.61 72.50 o 5 5 0 2038.33 1879.43 85.78 o 7 5 0 1354.22 1054.92 53.32 o 9 5 0 6342.14 6726.15 194.20 o 11 5 0 2821.28 2558.85 77.71 o 13 5 0 2106.60 2521.42 187.55 o 15 5 0 53.65 31.99 38.16 o 17 5 0 130.59 126.45 46.23 o 19 5 0 0.88 0.00 25.14 o 21 5 0 32.06 16.91 32.03 o 0 6 0 277.98 255.48 60.67 o 2 6 0 2910.64 2459.36 106.13 o 4 6 0 5289.31 5325.87 128.00 o 6 6 0 2294.51 2677.37 75.12 o 8 6 0 1344.99 1284.64 69.02 o 10 6 0 107.73 167.53 60.95 o 12 6 0 48.12 55.44 37.11 o 14 6 0 48.68 11.32 42.98 o 16 6 0 238.52 204.78 52.02 o 18 6 0 1333.41 1781.29 285.57 o 1 7 0 115.61 145.44 53.60 o 3 7 0 918.19 1059.51 64.96 o 5 7 0 563.28 413.21 83.14 o 7 7 0 2447.58 2619.63 82.70 o 9 7 0 1529.49 1722.11 87.87 o 11 7 0 1741.20 1818.80 112.46 o 13 7 0 1453.83 2193.53 151.12 o 15 7 0 317.78 411.72 57.29 o 0 8 0 216.65 99.79 63.57 o 2 8 0 428.77 688.34 54.63 o 4 8 0 2421.82 2305.85 138.42 o 6 8 0 643.22 768.61 73.36 o 8 8 0 37.51 51.44 43.95 o -25 1 1 550.41 814.87 68.39 o -23 1 1 3.18 0.00 71.59 o -21 1 1 163.71 352.48 61.19 o -19 1 1 2299.55 3619.15 168.46 o -17 1 1 1999.87 3202.88 151.71 o -15 1 1 226.97 235.32 41.69 o -13 1 1 26.77 22.38 26.45 o -11 1 1 2276.78 2615.80 54.22 o -9 1 1 9835.40 11201.61 166.32 o -7 1 1 10828.89 11796.91 5084.27 o -5 1 1 1489.12 521.95 28.28 o -3 1 1 73029.38 134807.86 6746.13 o -1 1 1 177002.41 209807.72 8411.19 o 1 1 1 94824.22 189386.47 3908.98 o 3 1 1 5380.89 9490.50 391.63 o 5 1 1 12740.50 6028.14 325.29 o 7 1 1 48.34 18.90 44.07 o 9 1 1 4574.58 4254.26 152.86 o 11 1 1 1007.67 763.71 147.45 o 13 1 1 347.06 200.35 35.13 o 15 1 1 6939.06 7262.64 1385.52 o 17 1 1 7065.43 7455.30 922.85 o 19 1 1 1084.20 1603.42 77.20 o 21 1 1 1485.03 2044.36 106.89 o 23 1 1 361.71 526.91 110.09 o 25 1 1 0.00 27.42 59.86 o -24 2 1 38.65 0.00 20.49 o -22 2 1 2.73 103.84 67.40 o -20 2 1 13.18 301.64 79.84 o -18 2 1 148.44 169.55 77.15 o -16 2 1 3905.88 5218.52 141.16 o -14 2 1 7311.36 9017.79 143.93 o -12 2 1 15708.81 17618.63 236.10 o -10 2 1 26221.75 32117.70 332.24 o -8 2 1 25290.66 25669.79 266.92 o -6 2 1 22317.57 33021.93 279.98 o -4 2 1 1567.96 2913.40 62.20 o -2 2 1 52.82 135.27 35.11 o 0 2 1 7804.01 12973.63 144.10 o 2 2 1 185.56 208.23 34.16 o 4 2 1 6010.26 6653.90 92.98 o 6 2 1 26.70 51.52 25.02 o 8 2 1 2291.51 2480.53 51.46 o 10 2 1 568.86 613.42 118.35 o 12 2 1 297.58 209.34 36.08 o 14 2 1 43.27 13.64 24.60 o 16 2 1 427.58 564.04 57.49 o 18 2 1 2078.30 2093.67 451.07 o 20 2 1 1658.74 1976.45 434.70 o 22 2 1 235.62 481.20 78.68 o 24 2 1 95.74 129.69 77.09 o -25 3 1 711.71 1230.16 101.93 o -23 3 1 2828.37 4320.68 153.15 o -21 3 1 1314.51 2444.45 127.58 o -19 3 1 3379.14 4706.88 158.99 o -17 3 1 1094.84 1190.94 96.83 o -15 3 1 2588.34 3228.44 121.00 o -13 3 1 1827.75 1923.78 87.91 o -11 3 1 178.97 169.06 50.98 o -9 3 1 444.93 458.55 52.57 o -7 3 1 54719.66 61897.24 455.00 o -5 3 1 26741.07 30109.49 297.78 o -3 3 1 823.75 916.26 48.15 o -1 3 1 75.71 168.90 38.42 o 1 3 1 1375.26 1779.35 54.95 o 3 3 1 5.38 179.81 37.79 o 5 3 1 6026.35 6139.06 93.24 o 7 3 1 1501.18 1527.41 62.17 o 9 3 1 14.49 42.84 39.19 o 11 3 1 551.98 543.13 57.22 o 13 3 1 23.89 20.90 38.03 o 15 3 1 3693.50 4569.53 136.33 o 17 3 1 1743.33 1615.29 103.71 o 19 3 1 1692.65 1245.59 120.25 o 21 3 1 1579.11 814.96 118.01 o -22 4 1 167.41 87.09 70.49 o -20 4 1 294.54 430.04 78.97 o -18 4 1 3282.50 4090.81 141.01 o -16 4 1 539.29 835.47 87.26 o -14 4 1 8045.75 8188.47 174.56 o -12 4 1 6428.75 6698.93 148.66 o -10 4 1 10978.60 11264.75 163.53 o -8 4 1 15293.81 13273.54 176.07 o -6 4 1 16163.08 15447.05 222.63 o -4 4 1 11300.90 9818.73 139.02 o -2 4 1 5938.21 5756.55 97.89 o 0 4 1 270.51 311.95 43.36 o 2 4 1 162.09 94.61 37.04 o 4 4 1 8495.79 8538.99 126.17 o 6 4 1 216.67 344.16 49.03 o 8 4 1 1296.95 1606.24 70.28 o 10 4 1 1847.37 1566.33 76.35 o 12 4 1 13.02 188.31 59.13 o 14 4 1 14.68 23.50 44.45 o 16 4 1 208.25 201.96 67.11 o 18 4 1 98.33 88.97 58.01 o 20 4 1 2190.72 1531.33 101.47 o -21 5 1 445.59 800.72 87.20 o -19 5 1 876.87 1085.73 99.89 o -17 5 1 627.77 782.39 86.89 o -15 5 1 1528.98 1656.84 110.64 o -13 5 1 630.79 667.80 90.96 o -11 5 1 544.22 510.65 78.13 o -9 5 1 142.97 111.51 59.26 o -7 5 1 1.09 51.61 45.62 o -5 5 1 225.39 201.78 61.92 o -3 5 1 743.72 585.08 58.17 o -1 5 1 690.68 982.25 64.38 o 1 5 1 924.36 716.23 57.66 o 3 5 1 292.15 424.08 53.66 o 5 5 1 393.91 337.22 60.96 o 7 5 1 304.03 224.63 58.01 o 9 5 1 3.02 22.12 41.66 o 11 5 1 255.62 341.37 64.34 o 13 5 1 679.82 560.79 84.54 o 15 5 1 892.00 974.02 87.96 o 17 5 1 634.15 545.47 77.53 o 19 5 1 286.20 458.28 72.94 o -18 6 1 1139.83 1360.41 97.02 o -16 6 1 2436.07 2953.43 125.26 o -14 6 1 2488.31 2759.97 123.72 o -12 6 1 383.00 548.99 78.07 o -10 6 1 443.30 286.81 72.55 o -8 6 1 10.22 40.97 49.39 o -6 6 1 1091.32 1256.22 83.91 o -4 6 1 65.34 73.52 54.45 o -2 6 1 41.92 37.21 49.98 o 0 6 1 1101.27 1270.02 88.83 o 2 6 1 930.63 701.89 73.01 o 4 6 1 1044.13 1108.14 85.06 o 6 6 1 163.64 189.86 60.41 o 8 6 1 121.35 123.59 61.13 o 10 6 1 155.91 188.14 62.20 o 12 6 1 29.70 17.56 48.72 o 14 6 1 15.74 114.03 54.44 o 16 6 1 26.17 128.94 58.18 o 18 6 1 388.71 485.76 66.54 o -15 7 1 71.45 0.00 68.88 o -13 7 1 5.95 0.00 68.15 o -11 7 1 6.83 14.17 63.27 o -9 7 1 87.67 0.00 33.45 o -7 7 1 127.76 105.25 66.82 o -5 7 1 1336.32 1912.26 106.27 o -3 7 1 4637.09 3848.54 132.88 o -1 7 1 767.25 708.21 76.67 o 1 7 1 21.94 159.11 66.05 o 3 7 1 2347.27 2665.37 113.17 o 5 7 1 407.61 189.69 74.18 o 7 7 1 174.77 8.78 78.45 o 9 7 1 1078.23 973.63 82.08 o 11 7 1 257.51 261.92 66.29 o 13 7 1 192.58 260.10 65.66 o -8 8 1 205.34 120.00 63.81 o -6 8 1 1.21 0.00 26.30 o -4 8 1 156.18 171.84 66.50 o -2 8 1 114.51 64.47 60.15 o 0 8 1 23.03 45.84 52.33 o 2 8 1 403.25 525.18 74.92 o 4 8 1 1157.48 1090.69 91.01 o 6 8 1 1238.43 1444.85 89.51 o 8 8 1 3382.89 3145.01 114.50 o -24 0 2 2.82 17.45 69.62 o -22 0 2 10611.98 17085.67 276.71 o -20 0 2 10721.56 17205.41 261.25 o -18 0 2 5563.22 7860.83 173.25 o -16 0 2 4039.74 4750.81 120.01 o -14 0 2 1185.18 739.55 62.68 o -12 0 2 6711.06 9212.73 122.64 o -10 0 2 10478.91 15876.57 208.34 o -8 0 2 5963.44 10518.40 134.89 o -6 0 2 39950.06 75124.48 326.17 o -4 0 2 36.75 1738.90 40.22 o -2 0 2 57203.90 115188.59 1432.71 o 0 0 2 71793.66 62168.66 187.40 o 2 0 2 6711.59 5303.92 100.35 o 4 0 2 851.47 818.90 47.67 o 6 0 2 174.28 70.54 35.56 o 8 0 2 245.45 82.59 38.48 o 10 0 2 17487.49 7961.10 249.24 o 12 0 2 153.05 98.30 43.59 o 14 0 2 29364.86 24432.73 348.52 o 16 0 2 25625.69 30491.07 426.53 o 18 0 2 12904.00 17505.75 260.20 o 20 0 2 6625.65 9356.36 204.77 o 22 0 2 1593.25 2092.71 119.76 o 24 0 2 451.38 704.21 88.75 o -25 1 2 53.38 90.31 52.45 o -23 1 2 209.95 156.22 65.17 o -21 1 2 151.37 288.08 62.32 o -19 1 2 1181.45 1658.16 93.09 o -17 1 2 1980.42 3065.45 267.25 o -15 1 2 2.13 77.93 60.14 o -13 1 2 10907.66 15760.57 796.39 o -11 1 2 7172.33 8240.46 185.93 o -9 1 2 9848.05 14692.54 746.32 o -7 1 2 2679.73 1964.27 806.68 o -5 1 2 24.42 55.96 23.53 o -3 1 2 1739.58 3393.84 317.93 o -1 1 2 5980.00 8382.78 495.87 o 1 1 2 865.51 1230.80 381.75 o 3 1 2 76078.70 45265.75 14807.98 o 5 1 2 17705.96 8309.72 3196.69 o 7 1 2 88.12 75.02 27.80 o 9 1 2 2726.77 1826.27 320.59 o 11 1 2 22.87 62.40 27.19 o 13 1 2 100.44 87.14 47.80 o 15 1 2 1541.40 1716.57 369.55 o 17 1 2 4375.00 4859.23 665.23 o 19 1 2 2017.40 2490.97 245.01 o 21 1 2 596.17 774.47 164.41 o 23 1 2 0.56 17.18 38.50 o 25 1 2 450.73 540.24 55.89 o -24 2 2 1706.39 3234.85 133.23 o -22 2 2 2695.19 4824.48 157.48 o -20 2 2 817.51 1586.23 110.75 o -18 2 2 2504.36 2962.28 123.40 o -16 2 2 5460.48 6798.75 152.86 o -14 2 2 911.49 757.02 62.04 o -12 2 2 967.75 1221.39 63.04 o -10 2 2 21883.77 27759.76 308.88 o -8 2 2 15774.07 20306.09 240.97 o -6 2 2 58299.22 78667.30 418.09 o -4 2 2 13926.25 15372.42 178.60 o -2 2 2 2374.24 5533.51 77.34 o 0 2 2 12421.74 25389.58 203.59 o 2 2 2 9044.02 16133.29 170.24 o 4 2 2 3459.89 5354.22 78.83 o 6 2 2 20616.93 25254.04 300.58 o 8 2 2 9684.05 6009.22 138.86 o 10 2 2 10342.55 7057.31 190.47 o 12 2 2 9644.41 6085.20 194.45 o 14 2 2 7309.40 6005.33 173.76 o 16 2 2 3312.35 2822.17 155.05 o 18 2 2 4376.36 3719.10 170.35 o 20 2 2 1005.63 1227.97 105.35 o 22 2 2 8.26 36.91 50.76 o 24 2 2 0.53 31.42 49.57 o -25 3 2 0.99 0.00 31.34 o -23 3 2 351.37 466.09 93.03 o -21 3 2 725.08 849.65 102.97 o -19 3 2 427.37 634.24 94.32 o -17 3 2 2017.50 2347.58 119.56 o -15 3 2 7813.47 9218.74 180.41 o -13 3 2 9885.69 10653.73 165.49 o -11 3 2 16474.01 15846.60 214.45 o -9 3 2 31448.21 35772.03 379.07 o -7 3 2 14382.28 11275.39 156.95 o -5 3 2 13336.12 19113.90 240.72 o -3 3 2 170.06 89.80 34.66 o -1 3 2 2392.05 3401.52 69.40 o 1 3 2 3408.27 4066.01 73.48 o 3 3 2 1062.51 1290.64 53.55 o 5 3 2 11341.69 13692.43 174.43 o 7 3 2 7667.97 9602.71 130.11 o 9 3 2 735.99 812.46 57.84 o 11 3 2 293.70 306.44 52.85 o 13 3 2 2793.84 2976.62 107.98 o 15 3 2 63.04 36.76 50.50 o 17 3 2 3466.83 2770.51 139.78 o 19 3 2 4798.40 3282.76 191.63 o 21 3 2 3572.11 1637.52 164.74 o -22 4 2 1343.28 2034.10 114.12 o -20 4 2 505.91 545.18 83.94 o -18 4 2 122.08 45.75 62.45 o -16 4 2 929.09 968.17 90.03 o -14 4 2 99.23 110.58 64.68 o -12 4 2 504.61 551.04 68.81 o -10 4 2 2372.80 2370.09 87.21 o -8 4 2 6367.02 6000.48 117.41 o -6 4 2 33661.06 35003.85 377.32 o -4 4 2 1.05 118.36 39.52 o -2 4 2 133.64 162.77 41.87 o 0 4 2 1354.88 979.11 52.52 o 2 4 2 2257.82 1967.43 66.12 o 4 4 2 809.75 794.35 55.43 o 6 4 2 3543.09 3170.35 81.82 o 8 4 2 417.14 399.18 52.81 o 10 4 2 306.86 168.25 55.41 o 12 4 2 1592.00 1761.96 93.59 o 14 4 2 3777.07 4737.86 131.92 o 16 4 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