#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230208.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_2230208_Fobs loop_ _publ_author_name 'Liu, Fei' 'Zhang, Fang' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dimethanoltrinitratosamarium(III)zinc(II) methanol disolvate ; _journal_coeditor_code ZS2088 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m525 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.999 _cell_angle_gamma 90.000 _cell_length_a 13.1050 _cell_length_b 11.1190 _cell_length_c 22.3240 _exptl_crystal_F_000 1748.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file zs2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zn-sm in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.45 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 74643.01 81246.89 3222.90 o 3 0 0 60569.64 64337.48 3498.01 o 5 0 0 35809.05 36951.80 1830.63 o 6 0 0 2167.11 2469.12 134.72 o 7 0 0 15397.97 16128.93 749.25 o 8 0 0 5052.74 4338.09 227.36 o 9 0 0 3384.89 3649.73 254.71 o 10 0 0 4977.48 5246.38 357.28 o 11 0 0 852.40 1225.69 186.33 o 12 0 0 3164.96 3239.46 263.26 o 13 0 0 560.21 574.38 102.57 o 14 0 0 1538.71 1483.82 213.68 o 2 1 0 4940.78 4792.41 105.13 o 3 1 0 26225.75 24207.68 1909.88 o 4 1 0 24911.86 25474.63 743.69 o 5 1 0 6014.52 5863.00 146.76 o 6 1 0 18508.29 18162.96 494.06 o 7 1 0 1308.38 1595.58 78.44 o 8 1 0 20897.72 21080.19 740.07 o 9 1 0 2530.40 3098.70 149.10 o 10 1 0 10380.40 10678.58 434.34 o 11 1 0 5050.39 4959.97 219.84 o 12 1 0 2015.72 1793.17 143.99 o 13 1 0 2211.40 2321.52 159.41 o 14 1 0 617.95 570.83 78.84 o 15 1 0 3090.35 2675.33 343.60 o 0 2 0 5859.61 6079.78 181.49 o 1 2 0 1677.10 1583.39 51.99 o 2 2 0 6846.33 6025.87 301.90 o 3 2 0 15920.74 15841.00 436.27 o 4 2 0 12588.69 13020.70 359.46 o 5 2 0 670.36 647.44 42.51 o 6 2 0 13617.34 12930.65 379.09 o 7 2 0 26090.54 26102.98 826.93 o 8 2 0 4849.16 5026.62 177.24 o 9 2 0 34070.78 34691.38 1303.84 o 10 2 0 2880.15 2915.77 182.75 o 11 2 0 10348.09 10538.84 451.70 o 12 2 0 6981.59 7211.80 549.74 o 13 2 0 1908.31 1869.03 114.97 o 14 2 0 6134.25 6254.97 649.60 o 15 2 0 428.40 1594.94 400.02 o 1 3 0 7003.40 6841.83 158.15 o 2 3 0 991.00 1023.24 36.91 o 3 3 0 2525.41 2518.64 87.17 o 4 3 0 1019.85 864.29 41.21 o 5 3 0 2579.76 2220.10 82.16 o 6 3 0 4875.33 4784.96 171.85 o 7 3 0 5338.57 5388.44 208.24 o 8 3 0 7735.46 7655.86 244.68 o 9 3 0 955.21 1003.19 96.23 o 10 3 0 4793.29 5497.43 261.55 o 11 3 0 274.95 260.67 42.25 o 12 3 0 2335.80 2478.63 240.23 o 13 3 0 1654.71 1779.39 212.42 o 14 3 0 140.85 107.94 70.99 o 15 3 0 1899.14 1911.35 280.43 o 0 4 0 21986.59 22433.43 1014.71 o 1 4 0 3486.32 3308.67 106.60 o 2 4 0 5108.35 4806.35 130.02 o 3 4 0 11162.58 11005.50 265.77 o 4 4 0 23.09 34.06 21.20 o 5 4 0 25090.08 25549.93 786.36 o 6 4 0 241.53 379.97 48.85 o 7 4 0 4710.95 4517.18 169.63 o 8 4 0 434.65 705.57 145.35 o 9 4 0 774.21 651.25 50.00 o 10 4 0 2917.54 3160.66 233.16 o 11 4 0 1218.23 993.97 140.71 o 12 4 0 284.72 3085.92 276.11 o 13 4 0 202.01 834.82 546.18 o 14 4 0 24.48 618.60 519.68 o 1 5 0 4982.06 4815.72 152.58 o 2 5 0 193.74 293.90 31.04 o 3 5 0 2947.14 2964.23 148.44 o 4 5 0 3092.17 2760.29 84.49 o 5 5 0 842.85 981.90 47.65 o 6 5 0 686.30 741.73 49.76 o 7 5 0 1170.79 1107.49 69.22 o 8 5 0 260.92 2475.32 273.52 o 9 5 0 2.79 747.72 831.66 o 10 5 0 1597.26 1619.58 126.91 o 11 5 0 229.93 10093.85 510.16 o 12 5 0 395.11 489.72 111.93 o 13 5 0 171.00 5527.81 428.33 o 14 5 0 171.90 2758.91 2035.98 o 0 6 0 10393.04 10864.30 516.06 o 1 6 0 1859.82 1981.85 91.15 o 2 6 0 130.23 169.13 25.19 o 3 6 0 2631.69 2351.83 77.44 o 4 6 0 123.09 101.52 13.88 o 5 6 0 2567.88 2186.14 291.48 o 6 6 0 5319.39 5199.43 340.80 o 7 6 0 126.92 102.08 35.54 o 8 6 0 3262.50 3326.86 147.97 o 9 6 0 213.01 261.64 57.40 o 10 6 0 28.19 142.17 196.59 o 11 6 0 179.69 129.33 61.18 o 12 6 0 79.82 555.40 265.89 o 13 6 0 3.39 15.39 55.42 o 14 6 0 18.29 39.32 105.99 o 1 7 0 10973.46 11327.38 698.10 o 2 7 0 8438.13 8647.69 346.00 o 3 7 0 4815.13 5040.24 160.36 o 4 7 0 12315.55 12649.96 603.24 o 5 7 0 1187.26 1168.04 98.00 o 6 7 0 2040.19 2128.77 94.43 o 7 7 0 928.22 1023.94 68.08 o 8 7 0 9385.56 8939.33 338.04 o 9 7 0 1063.75 1042.00 83.20 o 10 7 0 477.72 585.83 61.91 o 11 7 0 291.39 1014.04 445.96 o 12 7 0 72.13 228.32 182.75 o 13 7 0 222.22 398.12 102.69 o 0 8 0 1217.20 1154.14 89.12 o 1 8 0 76.85 68.45 27.15 o 2 8 0 2204.71 1914.61 128.04 o 3 8 0 1017.53 1058.21 120.18 o 4 8 0 2204.68 3103.85 396.51 o 5 8 0 1223.89 1302.98 136.96 o 6 8 0 1541.60 1729.69 139.50 o 7 8 0 7271.41 7269.52 373.32 o 8 8 0 592.26 593.14 166.80 o 9 8 0 7514.73 7008.88 239.47 o 10 8 0 1083.59 1109.67 69.69 o 11 8 0 2446.93 2455.25 124.00 o 12 8 0 2045.52 2229.16 524.81 o 1 9 0 12732.76 12003.06 333.47 o 2 9 0 42.98 59.69 30.19 o 3 9 0 6278.03 6187.91 272.99 o 4 9 0 273.06 302.06 62.68 o 5 9 0 5607.05 5458.66 386.92 o 6 9 0 3291.94 3596.86 424.31 o 7 9 0 1850.86 1899.58 148.19 o 8 9 0 7986.24 7779.70 554.72 o 9 9 0 114.26 81.04 59.44 o 10 9 0 4020.63 4304.46 335.06 o 11 9 0 2445.46 2553.57 517.12 o 0 10 0 9859.96 9683.29 423.27 o 1 10 0 2427.58 2269.96 108.50 o 2 10 0 7315.36 7223.31 239.66 o 3 10 0 2557.72 2774.78 397.36 o 4 10 0 4646.73 4424.05 236.36 o 5 10 0 6320.96 6022.21 266.54 o 6 10 0 96.97 198.08 94.23 o 7 10 0 3018.78 3591.40 398.14 o 8 10 0 187.34 122.50 85.05 o 9 10 0 2079.45 2073.59 246.16 o 1 11 0 12498.48 12653.68 408.62 o 2 11 0 6339.63 5966.33 185.65 o 3 11 0 6575.46 6181.06 313.91 o 4 11 0 5319.69 4803.38 312.62 o 5 11 0 107.90 92.74 72.75 o 6 11 0 4415.45 4337.03 270.76 o 7 11 0 242.50 246.91 104.01 o 8 11 0 1984.90 2034.28 283.77 o 0 12 0 2485.25 2503.69 148.59 o 1 12 0 99.33 122.26 43.58 o 2 12 0 2367.00 2323.14 176.20 o 3 12 0 304.13 232.72 89.55 o 4 12 0 2436.61 2208.75 196.60 o 5 12 0 1772.44 1879.77 205.49 o 6 12 0 642.41 542.08 114.23 o 1 13 0 123.74 390.41 221.61 o 2 13 0 68.51 62.64 51.10 o 3 13 0 777.21 703.86 128.64 o -15 1 1 1569.54 1276.98 200.01 o -14 1 1 542.55 474.29 80.04 o -13 1 1 454.81 456.95 83.75 o -12 1 1 5531.56 5257.41 279.70 o -11 1 1 332.64 321.24 59.31 o -10 1 1 6735.43 6581.96 280.73 o -9 1 1 3680.78 3666.13 214.25 o -8 1 1 1573.62 1808.22 106.42 o -7 1 1 1653.18 1612.26 106.03 o -6 1 1 1080.35 833.02 57.25 o -5 1 1 8836.35 7452.45 893.70 o -4 1 1 43231.13 45501.30 1653.67 o -3 1 1 1497.77 1603.10 79.87 o -2 1 1 17887.75 18600.82 628.56 o 2 1 1 3174.04 3457.33 68.37 o 3 1 1 23988.93 24154.20 619.55 o 4 1 1 3745.89 3648.98 86.44 o 5 1 1 594.64 494.63 30.57 o 6 1 1 305.89 487.04 38.71 o 7 1 1 3038.51 3546.80 102.78 o 8 1 1 3932.91 4353.57 614.25 o 9 1 1 4972.37 4861.03 183.60 o 10 1 1 928.60 961.53 92.81 o 11 1 1 8343.80 7519.93 298.04 o 12 1 1 755.59 650.95 84.20 o 13 1 1 1323.29 1244.11 135.88 o 14 1 1 2212.71 5369.46 680.37 o 15 1 1 21.41 1061.58 360.70 o -15 2 1 382.10 520.54 132.15 o -14 2 1 491.87 3332.57 2137.70 o -13 2 1 602.35 750.18 99.85 o -12 2 1 40.52 32.47 31.83 o -11 2 1 4301.58 4411.48 217.41 o -10 2 1 2769.23 3042.37 200.88 o -9 2 1 2051.03 2056.34 157.17 o -8 2 1 7606.72 8132.67 896.61 o -7 2 1 5435.28 5035.38 233.06 o -6 2 1 19497.48 20021.16 690.55 o -5 2 1 3344.73 3527.13 117.19 o -4 2 1 15884.68 17473.36 1526.58 o -3 2 1 9859.00 9847.90 342.35 o -2 2 1 7597.35 7013.10 216.57 o -1 2 1 6994.33 6904.89 235.80 o 0 2 1 13327.00 13936.39 347.11 o 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790.06 o 3 3 1 3698.94 3717.43 95.40 o 4 3 1 39888.08 37719.64 1257.07 o 5 3 1 27533.89 29333.50 1010.27 o 6 3 1 3306.29 3141.30 112.98 o 7 3 1 21300.47 21840.51 620.01 o 8 3 1 996.21 1160.13 50.26 o 9 3 1 4007.91 4116.32 227.30 o 10 3 1 1024.30 1023.62 147.89 o 11 3 1 3801.23 3031.48 516.82 o 12 3 1 632.48 3001.01 262.65 o 13 3 1 125.15 154.92 76.69 o 14 3 1 152.54 1976.15 374.38 o 15 3 1 361.93 1200.05 347.02 o -14 4 1 332.96 139.26 109.92 o -13 4 1 4790.03 4357.92 360.69 o -12 4 1 430.12 406.27 48.99 o -11 4 1 7924.51 8190.33 391.99 o -10 4 1 1134.88 1180.31 85.15 o -9 4 1 2731.65 2853.61 183.88 o -8 4 1 7284.73 7011.10 302.50 o -7 4 1 7191.56 6634.23 310.41 o -6 4 1 14475.65 16015.43 640.47 o -5 4 1 400.74 417.71 80.51 o -4 4 1 34379.70 34458.70 1404.50 o -3 4 1 13512.35 14810.35 552.09 o -2 4 1 6139.98 5956.86 231.67 o -1 4 1 9979.06 9385.76 226.75 o 0 4 1 9097.24 8523.94 189.32 o 1 4 1 21654.01 20266.40 1372.87 o 2 4 1 25855.99 26676.23 733.70 o 3 4 1 54924.22 56787.96 1774.81 o 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9099.66 253.43 o 7 5 1 3217.39 3310.02 113.97 o 8 5 1 6877.76 7294.91 233.20 o 9 5 1 9372.22 10732.08 769.99 o 10 5 1 1064.51 1187.63 168.32 o 11 5 1 10191.82 10055.85 483.00 o 12 5 1 2130.54 1887.03 197.59 o 13 5 1 6449.86 3956.77 2800.98 o 14 5 1 4866.40 4248.82 399.16 o -14 6 1 880.07 805.60 134.43 o -13 6 1 6582.45 5636.61 444.72 o -12 6 1 131.54 126.03 60.52 o -11 6 1 11619.47 11377.45 420.96 o -10 6 1 5479.42 5320.61 206.23 o -9 6 1 11280.80 11626.19 439.94 o -8 6 1 10020.36 10149.43 361.02 o -7 6 1 1452.60 1362.98 76.10 o -6 6 1 17842.17 18804.25 547.47 o -5 6 1 1698.05 1575.64 96.35 o -4 6 1 15656.18 15662.08 561.18 o -3 6 1 7004.04 7083.86 267.18 o -2 6 1 729.82 731.71 38.34 o -1 6 1 11766.33 11387.94 284.62 o 0 6 1 5128.35 5147.94 137.95 o 1 6 1 5004.96 4783.60 155.37 o 2 6 1 692.97 741.91 46.63 o 3 6 1 19803.54 20207.14 606.83 o 4 6 1 1517.86 1667.49 68.46 o 5 6 1 10170.26 9762.61 294.53 o 6 6 1 3139.04 2877.72 129.68 o 7 6 1 10680.88 10541.49 329.76 o 8 6 1 14344.67 15822.79 1279.23 o 9 6 1 13.72 26.83 30.88 o 10 6 1 12950.51 13076.10 683.99 o 11 6 1 29.67 45.86 53.51 o 12 6 1 7890.58 7617.82 524.09 o 13 6 1 2151.65 1827.71 359.84 o -13 7 1 31.96 150.03 80.82 o -12 7 1 1465.03 1553.43 140.73 o -11 7 1 489.23 482.03 54.19 o -10 7 1 279.40 447.86 83.97 o -9 7 1 406.72 543.91 147.14 o -8 7 1 4038.79 4151.51 138.73 o -7 7 1 3272.24 3366.36 128.88 o -6 7 1 552.97 648.89 90.32 o -5 7 1 9513.82 9823.05 380.89 o -4 7 1 583.86 587.19 107.62 o -3 7 1 23872.48 27422.99 2767.69 o -2 7 1 2836.79 2639.42 100.67 o -1 7 1 9684.11 9356.86 255.46 o 0 7 1 9166.14 9481.92 569.09 o 1 7 1 5673.45 5703.11 181.78 o 2 7 1 24066.46 23708.84 773.51 o 3 7 1 1171.17 1125.12 68.48 o 4 7 1 17917.42 17046.69 479.36 o 5 7 1 15121.95 14549.98 478.57 o 6 7 1 2680.82 2634.61 132.55 o 7 7 1 10298.23 10248.93 362.10 o 8 7 1 72.41 91.51 38.17 o 9 7 1 4609.51 4851.94 195.10 o 10 7 1 77.38 117.46 39.64 o 11 7 1 1469.50 1470.92 212.77 o 12 7 1 622.63 667.59 109.20 o 13 7 1 513.39 479.67 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