#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216235.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_2216235_Fobs loop_ _publ_author_name 'Hu, Rong-Hua' 'Sui, Yan' 'Chen, Li' 'Xie, Guo-Wei' 'Ai, Yan-Li' _publ_section_title ; {\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratosamarium(III)nickel(II) ; _journal_coeditor_code AT2499 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3191 _journal_page_last m3192 _journal_volume 63 _journal_year 2007 _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 8.6097 _cell_length_b 13.7501 _cell_length_c 21.1130 _exptl_crystal_F_000 1484.00 _reflns_d_resolution_high 0.7521 _[local]_cod_data_source_file at2499Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070907am in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.52 _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 24939.57 22296.56 495.66 o 4 0 0 32352.72 28682.19 1038.97 o 6 0 0 14589.56 14543.50 974.04 o 8 0 0 742.42 586.88 207.29 o 10 0 0 1842.64 1585.67 286.41 o 1 1 0 44131.87 45926.06 970.11 o 2 1 0 2452.34 2460.61 77.77 o 3 1 0 24485.89 21564.48 536.87 o 4 1 0 97.25 32.97 62.70 o 5 1 0 6189.78 5428.79 204.98 o 6 1 0 60.47 37.93 81.79 o 7 1 0 5188.34 5504.18 247.71 o 8 1 0 88.58 14.04 134.93 o 9 1 0 5971.78 6268.77 370.27 o 10 1 0 16.40 -26.80 211.62 o 11 1 0 208.10 266.12 281.90 o 0 2 0 111906.86 151126.09 6981.25 o 1 2 0 2024.98 2249.22 149.50 o 2 2 0 18409.67 17148.52 305.67 o 3 2 0 611.76 697.49 55.81 o 4 2 0 26078.90 24320.55 369.82 o 5 2 0 4647.29 4889.87 143.35 o 6 2 0 24129.20 23585.38 621.20 o 7 2 0 522.58 466.56 152.48 o 8 2 0 3572.82 3281.90 227.38 o 9 2 0 137.77 48.79 163.33 o 10 2 0 1351.00 1169.62 231.51 o 11 2 0 20.21 -42.32 235.25 o 1 3 0 46577.34 44196.34 1152.70 o 2 3 0 105.63 106.84 38.70 o 3 3 0 53229.63 53136.10 830.22 o 4 3 0 1785.15 1840.60 87.77 o 5 3 0 7280.71 6870.18 172.04 o 6 3 0 620.97 576.45 99.99 o 7 3 0 6459.48 7054.31 362.87 o 8 3 0 348.01 268.44 174.90 o 9 3 0 2960.43 3209.48 392.58 o 10 3 0 419.73 231.16 205.41 o 11 3 0 452.38 159.16 283.75 o 0 4 0 107586.23 113830.53 3204.15 o 1 4 0 19694.66 19010.73 564.47 o 2 4 0 37911.69 36520.09 1901.57 o 3 4 0 353.14 406.29 55.19 o 4 4 0 25498.44 24786.55 765.45 o 5 4 0 899.69 791.81 96.96 o 6 4 0 13833.60 15005.95 498.99 o 7 4 0 692.27 487.16 162.99 o 8 4 0 2425.49 3187.77 325.76 o 9 4 0 164.60 85.07 258.31 o 10 4 0 1205.61 1209.88 277.64 o 11 4 0 7.60 -30.83 264.95 o 1 5 0 65493.10 62989.45 1419.84 o 2 5 0 3002.68 3082.82 220.56 o 3 5 0 18567.63 18666.01 1111.38 o 4 5 0 2767.35 2758.45 109.77 o 5 5 0 24709.14 25941.78 707.08 o 6 5 0 658.88 578.11 114.04 o 7 5 0 4929.75 5657.44 274.30 o 8 5 0 24.45 5.52 238.47 o 9 5 0 2161.58 1736.39 476.06 o 10 5 0 82.95 83.39 215.26 o 11 5 0 470.57 642.81 627.58 o 0 6 0 26195.54 25354.87 815.03 o 1 6 0 673.25 553.24 50.57 o 2 6 0 49871.17 46902.66 1327.70 o 3 6 0 275.23 182.69 77.64 o 4 6 0 12615.94 13191.53 336.02 o 5 6 0 1520.74 1539.87 113.78 o 6 6 0 2015.74 2399.84 146.51 o 7 6 0 685.36 403.02 319.22 o 8 6 0 3856.04 3522.03 503.71 o 9 6 0 5.37 -70.96 413.13 o 10 6 0 919.85 741.42 241.74 o 1 7 0 27465.15 23675.16 729.05 o 2 7 0 2986.33 3085.09 133.71 o 3 7 0 8924.80 7618.46 462.63 o 4 7 0 169.06 43.91 91.97 o 5 7 0 13026.55 13200.68 364.70 o 6 7 0 571.80 522.46 158.81 o 7 7 0 8481.28 9234.41 657.20 o 8 7 0 293.06 340.90 376.01 o 9 7 0 716.37 766.61 481.97 o 10 7 0 102.92 23.84 187.72 o 0 8 0 6253.40 4707.60 227.26 o 1 8 0 19.54 -6.44 51.63 o 2 8 0 32021.04 32427.93 925.03 o 3 8 0 126.83 29.57 126.22 o 4 8 0 14372.33 14432.38 460.82 o 5 8 0 443.78 283.00 145.99 o 6 8 0 4475.05 4585.52 252.50 o 7 8 0 33.56 -44.58 331.40 o 8 8 0 3704.65 4185.38 575.81 o 9 8 0 0.42 -122.97 445.45 o 10 8 0 339.25 506.61 594.49 o 1 9 0 33626.35 33160.89 759.73 o 2 9 0 638.23 584.83 111.32 o 3 9 0 2856.11 2701.73 164.82 o 4 9 0 227.45 203.14 165.16 o 5 9 0 18458.19 18185.98 896.97 o 6 9 0 553.14 464.56 179.65 o 8 9 0 0.72 34.74 415.91 o 9 9 0 602.89 430.29 526.54 o 0 10 0 4195.19 3871.77 313.62 o 1 10 0 554.85 464.27 93.18 o 2 10 0 13543.52 13276.31 645.10 o 3 10 0 950.38 708.35 135.91 o 4 10 0 9380.44 9584.58 1557.12 o 5 10 0 215.34 18.34 152.94 o 6 10 0 1816.37 1780.26 216.17 o 7 10 0 56.22 -58.89 380.44 o 8 10 0 3088.25 3960.43 631.25 o 9 10 0 8.15 117.03 556.91 o 1 11 0 12882.81 13029.12 673.98 o 2 11 0 1351.61 1180.35 151.88 o 3 11 0 6845.03 6674.60 507.08 o 4 11 0 582.24 286.58 209.30 o 5 11 0 5976.90 5425.22 305.63 o 6 11 0 9.69 -94.15 183.52 o 8 11 0 10.21 3.72 509.72 o 0 12 0 7294.91 7075.22 472.64 o 1 12 0 737.77 412.35 176.62 o 2 12 0 17979.11 17288.99 1165.29 o 3 12 0 1.07 44.41 141.61 o 4 12 0 2917.17 2902.51 625.64 o 5 12 0 227.38 94.70 160.32 o 6 12 0 1927.79 1788.14 226.11 o 7 12 0 434.40 242.08 478.95 o 8 12 0 1420.85 2208.47 647.45 o 1 13 0 4654.01 4573.68 294.42 o 2 13 0 529.33 294.19 159.85 o 3 13 0 5080.45 4734.03 664.71 o 4 13 0 1112.22 689.93 253.14 o 5 13 0 2932.66 2245.21 351.38 o 6 13 0 285.54 186.08 190.24 o 7 13 0 2226.53 3706.47 672.70 o 1 14 0 289.92 415.71 220.73 o 2 14 0 1865.87 1804.86 403.72 o 3 14 0 45.95 2.17 224.01 o 4 14 0 3863.88 3132.77 806.36 o 5 14 0 317.34 114.11 170.09 o 6 14 0 3716.79 3116.75 580.03 o 7 14 0 188.34 216.23 603.93 o 1 15 0 2286.13 1962.85 288.98 o 2 15 0 323.40 86.39 368.21 o 3 15 0 4048.76 4417.41 563.01 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1210.41 41.59 o 1 1 1 1209.51 1120.13 106.84 o 2 1 1 17555.48 17738.50 555.47 o 3 1 1 3265.64 3341.24 106.38 o 4 1 1 53.01 36.24 62.23 o 5 1 1 1889.00 1767.87 105.03 o 6 1 1 850.60 1065.13 105.19 o 7 1 1 149.43 80.12 122.70 o 8 1 1 459.07 474.57 145.01 o 9 1 1 369.98 215.61 168.89 o 10 1 1 146.91 -11.25 203.97 o 11 1 1 26.30 86.47 250.64 o -11 2 1 24.91 19.49 281.24 o -10 2 1 14.79 -6.46 196.23 o -9 2 1 173.87 154.06 189.35 o -8 2 1 1575.57 1578.77 303.82 o -7 2 1 760.16 663.04 156.37 o -6 2 1 803.28 826.55 97.57 o -5 2 1 747.70 761.66 81.85 o -4 2 1 959.83 976.48 70.99 o -3 2 1 4613.17 4791.30 108.42 o -2 2 1 2462.03 2518.13 69.14 o -1 2 1 3000.60 3186.19 289.62 o 0 2 1 23.95 -0.80 20.35 o 1 2 1 3114.68 3133.65 165.84 o 2 2 1 2728.01 2671.75 109.00 o 3 2 1 4355.99 4171.98 143.23 o 4 2 1 897.41 892.52 83.63 o 5 2 1 843.36 921.07 96.82 o 6 2 1 712.46 776.89 97.37 o 7 2 1 768.68 672.15 157.88 o 8 2 1 1571.21 1260.06 161.78 o 9 2 1 142.66 4.90 181.48 o 10 2 1 10.17 -52.67 214.99 o 11 2 1 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154.17 o -4 9 1 1784.19 1902.06 207.53 o -3 9 1 87.68 145.73 109.01 o -2 9 1 1640.54 1651.66 140.85 o -1 9 1 730.71 785.68 110.58 o 0 9 1 967.51 889.07 89.05 o 1 9 1 689.93 654.38 87.89 o 2 9 1 1862.06 1916.40 120.79 o 3 9 1 99.59 -7.51 143.32 o 4 9 1 1812.32 1383.53 200.47 o 5 9 1 336.06 317.07 150.27 o 6 9 1 98.80 62.69 166.93 o 7 9 1 4.47 -1.03 245.68 o 8 9 1 4.55 -6.69 419.44 o 9 9 1 50.39 -17.65 504.71 o -9 10 1 68.58 -87.49 551.90 o -8 10 1 87.33 -62.23 453.82 o -7 10 1 164.73 39.94 379.90 o -6 10 1 531.74 342.58 188.01 o -5 10 1 366.62 169.39 161.13 o -4 10 1 359.70 315.06 191.80 o -3 10 1 1556.05 1393.59 154.13 o -2 10 1 136.55 72.55 110.17 o -1 10 1 1345.78 1261.38 135.84 o 0 10 1 568.71 416.58 114.60 o 1 10 1 1356.69 1391.63 111.64 o 2 10 1 195.27 166.22 101.21 o 3 10 1 1616.41 1508.71 159.14 o 4 10 1 407.02 303.81 192.59 o 5 10 1 370.49 332.94 153.40 o 6 10 1 465.85 342.35 179.50 o 7 10 1 176.25 408.51 405.72 o 8 10 1 86.21 66.87 457.72 o 9 10 1 64.12 -5.39 535.00 o -8 11 1 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