#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218429.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_2218429_Fobs loop_ _publ_author_name 'Xiao, Yi-An' 'Fu, Xiang-Kai' 'Sui, Yan' 'Wu, Qing' 'Xiong, Shao-Hui' _publ_section_title ; {\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratoholmium(III)nickel(II) ; _journal_coeditor_code HG2401 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m806 _journal_page_last m807 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5825 _cell_length_b 13.7028 _cell_length_c 21.2034 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file hg2401Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080408bm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.81 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 38293.06 37388.01 2468.94 o 4 0 0 37656.09 34860.75 1969.61 o 6 0 0 15902.32 15721.43 1040.73 o 8 0 0 1451.64 1468.51 109.94 o 10 0 0 2919.69 3243.28 342.22 o 1 1 0 59145.93 77424.53 3309.11 o 2 1 0 2492.99 2655.47 115.83 o 3 1 0 30437.25 26386.79 1130.18 o 4 1 0 107.23 123.76 23.31 o 5 1 0 7049.92 6311.85 273.17 o 6 1 0 206.06 229.70 24.03 o 7 1 0 8155.01 8917.25 418.92 o 8 1 0 190.00 161.00 32.17 o 9 1 0 6161.73 7103.61 334.45 o 10 1 0 64.31 50.63 40.69 o 11 1 0 544.21 535.94 58.74 o 0 2 0 126684.02 218591.39 15600.55 o 1 2 0 1933.29 1960.33 100.94 o 2 2 0 26768.84 23286.31 996.09 o 3 2 0 528.69 585.53 66.91 o 4 2 0 31141.33 29460.54 1259.03 o 5 2 0 4822.34 5293.13 228.14 o 6 2 0 27212.63 27700.10 1291.54 o 7 2 0 748.79 744.61 45.01 o 8 2 0 3591.05 3923.21 188.63 o 9 2 0 176.50 109.14 34.79 o 10 2 0 2103.82 2299.46 131.38 o 11 2 0 14.57 -22.69 50.59 o 1 3 0 59692.59 65322.71 3248.56 o 2 3 0 204.26 231.78 22.54 o 3 3 0 56930.83 59386.59 2537.87 o 4 3 0 2510.97 2311.85 100.58 o 5 3 0 9872.74 9131.84 389.70 o 6 3 0 1005.45 1063.95 51.66 o 7 3 0 9240.30 9673.65 454.63 o 8 3 0 301.50 263.50 32.77 o 9 3 0 4154.35 4764.47 227.95 o 10 3 0 400.52 343.81 60.44 o 11 3 0 818.68 739.30 74.25 o 0 4 0 116672.20 161313.34 9046.41 o 1 4 0 20325.21 21991.85 1094.84 o 2 4 0 45933.18 43948.97 2191.59 o 3 4 0 474.24 494.29 25.57 o 4 4 0 29806.60 28008.97 1339.35 o 5 4 0 785.60 783.43 39.51 o 6 4 0 17106.88 17825.87 763.82 o 7 4 0 850.56 919.99 69.37 o 8 4 0 3578.67 3768.18 223.07 o 9 4 0 469.13 368.13 96.99 o 10 4 0 1693.99 1953.71 265.56 o 1 5 0 75197.66 83452.59 4142.98 o 2 5 0 2249.11 2246.72 114.69 o 3 5 0 23442.46 21053.51 921.07 o 4 5 0 3843.96 3876.10 155.31 o 5 5 0 25969.78 26180.36 1121.61 o 6 5 0 1023.50 1093.42 53.79 o 7 5 0 6142.81 6353.58 300.13 o 8 5 0 0.17 29.93 35.65 o 9 5 0 2852.85 2815.18 217.13 o 10 5 0 77.01 62.14 49.15 o 0 6 0 35823.25 36000.59 2022.65 o 1 6 0 632.09 624.54 55.28 o 2 6 0 56479.29 58326.85 2893.66 o 3 6 0 62.43 132.85 30.16 o 4 6 0 15496.53 14613.70 579.80 o 5 6 0 1102.19 1219.41 130.12 o 6 6 0 2546.49 2628.55 132.75 o 7 6 0 759.70 900.43 62.03 o 8 6 0 4602.29 5263.48 293.03 o 9 6 0 8.62 8.89 44.46 o 10 6 0 1297.70 1224.32 124.95 o 1 7 0 32500.72 30252.94 1336.32 o 2 7 0 2864.16 2914.53 147.63 o 3 7 0 10690.73 10202.34 509.22 o 4 7 0 213.06 199.44 28.41 o 5 7 0 15204.13 14776.41 718.85 o 6 7 0 842.00 912.03 59.15 o 7 7 0 8521.37 9048.43 441.24 o 8 7 0 172.67 88.83 44.40 o 9 7 0 1072.56 1092.35 135.45 o 10 7 0 108.52 128.78 57.14 o 0 8 0 10498.24 9377.41 674.49 o 1 8 0 1.56 14.45 15.61 o 2 8 0 35819.56 36794.60 1829.51 o 3 8 0 47.77 125.48 59.18 o 4 8 0 17430.62 17295.26 974.04 o 5 8 0 443.76 396.25 35.01 o 6 8 0 6048.46 6275.34 307.78 o 7 8 0 22.46 44.65 34.89 o 8 8 0 5264.06 6178.49 343.03 o 9 8 0 0.02 8.87 50.32 o 10 8 0 384.82 392.21 65.46 o 1 9 0 34619.82 36340.35 1832.99 o 2 9 0 620.12 705.45 43.43 o 3 9 0 4258.62 4021.00 204.10 o 4 9 0 206.69 183.43 43.93 o 5 9 0 19636.68 20438.74 992.42 o 6 9 0 575.15 575.74 45.51 o 7 9 0 3483.63 3836.36 192.42 o 8 9 0 1.64 -12.13 45.88 o 9 9 0 848.75 741.54 85.03 o 0 10 0 6245.42 5464.52 394.46 o 1 10 0 304.65 424.51 35.79 o 2 10 0 14689.79 14591.61 867.94 o 3 10 0 1507.55 1558.40 85.19 o 4 10 0 9860.61 9783.40 552.06 o 5 10 0 75.59 43.65 31.84 o 6 10 0 2398.59 2290.69 121.03 o 7 10 0 22.46 9.81 40.13 o 8 10 0 3621.28 3983.77 338.42 o 9 10 0 8.00 36.97 58.70 o 1 11 0 12999.40 13515.37 683.00 o 2 11 0 1558.33 1612.19 173.48 o 3 11 0 7087.54 7336.28 439.49 o 4 11 0 543.51 536.74 64.11 o 5 11 0 7362.84 8457.74 480.61 o 6 11 0 40.06 -3.10 38.45 o 7 11 0 2309.38 2390.31 149.07 o 8 11 0 15.17 17.41 54.56 o 9 11 0 841.41 1026.25 157.06 o 0 12 0 8591.56 8396.49 607.27 o 1 12 0 341.52 365.18 46.24 o 2 12 0 18972.73 19770.68 1468.75 o 3 12 0 5.63 29.13 50.03 o 4 12 0 3387.06 3730.06 338.22 o 5 12 0 238.46 191.51 72.49 o 6 12 0 2211.29 2416.37 153.63 o 7 12 0 294.39 230.68 52.16 o 8 12 0 1502.90 1713.43 120.03 o 1 13 0 5441.31 5876.87 354.61 o 2 13 0 622.85 525.11 56.87 o 3 13 0 6257.26 6242.17 454.09 o 4 13 0 952.30 960.95 194.64 o 5 13 0 2969.23 2819.61 219.21 o 6 13 0 374.47 240.63 60.83 o 7 13 0 2314.85 2582.67 188.63 o 0 14 0 4692.98 5665.78 413.67 o 1 14 0 285.93 299.25 68.95 o 2 14 0 2143.95 2417.77 156.82 o 3 14 0 0.34 -29.08 66.81 o 4 14 0 3828.80 4110.70 716.56 o 5 14 0 214.45 39.47 145.47 o 6 14 0 3696.93 4096.76 250.29 o 7 14 0 106.63 108.71 95.30 o 1 15 0 2346.84 2416.78 157.85 o 2 15 0 266.05 343.27 128.54 o 3 15 0 3892.39 3892.57 364.04 o 4 15 0 19.43 6.83 69.33 o 5 15 0 1753.78 1546.48 165.23 o 6 15 0 26.66 44.25 71.87 o 0 16 0 5604.87 6352.69 463.64 o 1 16 0 15.03 0.10 62.42 o 2 16 0 2107.40 2103.33 392.83 o 3 16 0 1.62 -26.71 74.46 o 4 16 0 1512.95 1872.15 165.68 o 5 16 0 19.43 -60.51 83.83 o 1 17 0 2496.11 3159.86 209.43 o 2 17 0 27.34 -2.73 81.17 o 3 17 0 2449.85 2862.62 322.26 o 0 18 0 3237.57 3682.32 442.16 o 1 18 0 150.90 134.40 118.90 o 1 0 1 22406.92 27763.17 1294.70 o 2 0 1 1553.33 1596.18 69.43 o 3 0 1 4990.85 5061.88 201.23 o 4 0 1 2849.22 2690.37 110.11 o 5 0 1 78.21 57.86 18.97 o 6 0 1 362.80 458.46 31.08 o 7 0 1 712.01 756.80 45.24 o 8 0 1 80.07 40.71 27.93 o 9 0 1 376.18 342.41 38.63 o 10 0 1 3.49 9.17 40.11 o 11 0 1 0.31 23.07 49.34 o -11 1 1 51.97 4.22 49.33 o -10 1 1 118.61 80.57 42.12 o -9 1 1 575.73 579.93 70.58 o -8 1 1 322.06 260.79 40.55 o -7 1 1 222.13 392.81 114.34 o -6 1 1 914.79 1076.35 62.51 o -5 1 1 3524.11 3564.44 151.13 o -4 1 1 26.83 22.55 20.65 o -3 1 1 3091.64 3170.50 132.17 o -2 1 1 17352.19 18134.89 782.41 o -1 1 1 839.56 839.30 52.24 o 1 1 1 834.36 883.78 37.88 o 2 1 1 17168.74 18622.33 785.59 o 3 1 1 2961.40 2939.03 131.73 o 4 1 1 103.88 114.60 12.56 o 5 1 1 3270.71 3425.36 151.00 o 6 1 1 1161.65 1370.14 62.95 o 7 1 1 221.61 216.58 28.10 o 8 1 1 269.30 225.00 31.27 o 9 1 1 629.13 534.41 45.00 o 10 1 1 133.03 118.33 42.09 o 11 1 1 60.65 28.22 49.52 o -11 2 1 30.80 56.11 50.69 o -10 2 1 0.82 54.62 41.38 o -9 2 1 425.01 375.77 54.82 o -8 2 1 1860.20 1902.49 97.46 o -7 2 1 878.04 892.88 51.19 o -6 2 1 1048.22 1150.14 107.03 o -5 2 1 1004.31 1039.38 52.03 o -4 2 1 1009.61 1239.50 52.05 o -3 2 1 5395.49 5281.46 222.41 o -2 2 1 2069.02 2014.79 92.04 o -1 2 1 2594.16 2658.69 133.93 o 0 2 1 37.05 74.79 9.25 o 1 2 1 2772.33 2656.42 147.59 o 2 2 1 2391.59 2335.90 94.88 o 3 2 1 5153.46 5068.26 221.90 o 4 2 1 967.30 1030.72 54.45 o 5 2 1 1093.34 1225.71 53.09 o 6 2 1 952.59 1053.27 57.73 o 7 2 1 875.09 905.61 56.47 o 8 2 1 1878.34 1954.67 154.44 o 9 2 1 352.81 446.48 51.66 o 10 2 1 0.37 10.66 40.59 o 11 2 1 35.93 58.20 51.15 o -11 3 1 61.98 95.19 58.03 o -10 3 1 28.63 18.60 41.62 o -9 3 1 143.34 156.49 39.55 o -8 3 1 217.13 242.24 32.19 o -7 3 1 130.26 232.71 43.01 o -6 3 1 218.79 278.19 55.90 o -5 3 1 1579.77 1658.69 76.77 o -4 3 1 280.81 205.56 40.43 o -3 3 1 6479.27 6489.50 278.43 o -2 3 1 6531.44 6528.00 287.92 o -1 3 1 3386.00 3332.85 167.34 o 0 3 1 21.04 32.64 9.85 o 1 3 1 3529.24 3320.04 166.20 o 2 3 1 6764.02 6665.36 316.89 o 3 3 1 6751.91 6567.74 260.76 o 4 3 1 326.19 341.28 19.37 o 5 3 1 1642.66 1735.09 76.17 o 6 3 1 252.66 292.20 30.25 o 7 3 1 122.01 216.35 44.10 o 8 3 1 230.70 219.50 43.76 o 9 3 1 134.09 72.15 35.53 o 10 3 1 34.17 33.29 41.53 o 11 3 1 65.54 55.96 56.83 o -10 4 1 124.08 105.65 48.90 o -9 4 1 32.16 60.21 40.16 o -8 4 1 629.36 605.38 43.81 o -7 4 1 157.39 126.83 32.69 o -6 4 1 1151.51 1292.05 66.99 o -5 4 1 378.79 436.08 47.60 o -4 4 1 1405.47 1560.95 65.80 o -3 4 1 2205.66 2264.31 95.65 o -2 4 1 4473.42 4582.83 205.72 o -1 4 1 715.03 849.21 44.53 o 0 4 1 89.73 87.67 10.67 o 1 4 1 788.89 847.94 44.25 o 2 4 1 5037.29 4873.52 234.83 o 3 4 1 2366.98 2476.76 95.90 o 4 4 1 1304.99 1348.72 64.19 o 5 4 1 287.23 289.78 26.03 o 6 4 1 1017.85 1068.65 56.26 o 7 4 1 186.95 197.57 42.23 o 8 4 1 608.86 564.57 43.10 o 9 4 1 35.90 94.45 39.94 o 10 4 1 101.90 73.03 47.92 o -10 5 1 34.47 36.51 49.89 o -9 5 1 71.31 50.96 42.33 o -8 5 1 173.43 152.70 37.45 o -7 5 1 738.97 779.86 51.08 o -6 5 1 3.22 50.98 21.45 o -5 5 1 2815.92 3104.84 142.36 o -4 5 1 2862.25 2973.55 117.89 o -3 5 1 10607.39 11534.90 496.00 o -2 5 1 4700.14 4595.20 228.50 o -1 5 1 1621.49 1655.29 78.24 o 0 5 1 2707.28 2628.14 116.72 o 1 5 1 1860.90 1803.59 86.77 o 2 5 1 4693.54 4527.46 228.41 o 3 5 1 10358.88 11083.36 565.09 o 4 5 1 2686.02 2933.43 119.54 o 5 5 1 2782.51 2950.30 130.53 o 6 5 1 0.44 -7.00 21.40 o 7 5 1 762.07 929.94 51.36 o 8 5 1 183.89 193.43 39.10 o 9 5 1 108.60 93.68 43.05 o 10 5 1 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422.07 376.60 35.56 o 4 7 1 2385.37 2314.52 116.23 o 5 7 1 1121.17 1306.34 104.73 o 6 7 1 58.18 57.24 28.46 o 7 7 1 530.68 611.75 47.29 o 8 7 1 59.74 66.23 40.78 o 9 7 1 25.30 14.59 46.77 o 10 7 1 304.40 155.64 56.88 o -10 8 1 142.83 81.99 60.67 o -9 8 1 271.23 166.47 52.61 o -8 8 1 3.56 36.20 42.92 o -7 8 1 193.09 171.51 36.78 o -6 8 1 50.90 67.73 48.42 o -5 8 1 503.18 637.87 57.51 o -4 8 1 557.24 581.79 44.26 o -3 8 1 772.43 877.33 95.05 o -2 8 1 1329.18 1390.45 78.00 o -1 8 1 2290.20 2394.52 108.77 o 0 8 1 1001.22 1118.73 52.20 o 1 8 1 2410.47 2402.54 107.92 o 2 8 1 1377.89 1557.81 78.32 o 3 8 1 780.70 814.93 49.03 o 4 8 1 495.76 460.78 58.69 o 5 8 1 484.45 500.12 42.80 o 6 8 1 53.61 56.92 30.01 o 7 8 1 194.56 218.84 38.49 o 8 8 1 8.63 55.14 43.58 o 9 8 1 274.40 254.80 54.14 o 10 8 1 147.34 131.15 61.51 o -9 9 1 58.83 7.24 54.08 o -8 9 1 8.56 -3.31 45.93 o -7 9 1 10.46 31.65 37.19 o -6 9 1 80.68 103.87 34.04 o -5 9 1 350.79 456.52 124.80 o -4 9 1 1893.79 2180.22 132.07 o -3 9 1 88.64 116.18 24.42 o -2 9 1 1566.53 1919.58 99.76 o -1 9 1 553.10 624.24 40.43 o 0 9 1 539.00 565.57 38.56 o 1 9 1 516.48 562.82 57.05 o 2 9 1 1671.94 1912.69 100.77 o 3 9 1 117.34 116.19 27.93 o 4 9 1 1925.21 2123.62 123.88 o 5 9 1 363.05 278.25 34.79 o 6 9 1 101.66 95.67 52.33 o 7 9 1 20.86 88.06 38.25 o 8 9 1 7.68 27.57 46.65 o 9 9 1 65.93 41.22 53.29 o -9 10 1 92.70 131.98 76.17 o -8 10 1 77.85 78.66 51.41 o -7 10 1 150.14 115.50 41.11 o -6 10 1 397.82 322.37 41.11 o -5 10 1 152.23 110.00 42.68 o -4 10 1 434.62 481.44 44.58 o -3 10 1 1668.62 1978.86 101.30 o -2 10 1 57.36 -12.79 30.11 o -1 10 1 924.68 1185.40 110.35 o 0 10 1 1032.60 962.74 82.69 o 1 10 1 991.69 1177.64 90.20 o 2 10 1 77.70 54.61 53.03 o 3 10 1 1696.54 1806.52 100.48 o 4 10 1 481.23 416.66 82.58 o 5 10 1 162.21 169.02 58.65 o 6 10 1 319.87 298.81 41.22 o 7 10 1 164.75 156.03 41.47 o 8 10 1 77.71 95.79 50.95 o 9 10 1 85.24 48.83 58.61 o -9 11 1 156.24 268.44 120.36 o -8 11 1 81.76 22.81 55.19 o -7 11 1 138.90 116.23 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