#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224770.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_2224770_Fobs loop_ _publ_author_name 'Mei, Qunbo' 'Tong, Bihai' _publ_section_title ; (4'-Allyloxy-2,2':6',2''-terpyridine-\k^3^N,N',N'')(dibenzoylmethanido-\k^2^O,O')bis(nitrato-\k^2^O,O')neodymium(III) acetonitrile solvate ; _journal_coeditor_code SJ2697 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m18 _journal_volume 66 _journal_year 2010 _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 103.040 _cell_angle_gamma 90.000 _cell_length_a 13.3711 _cell_length_b 16.1009 _cell_length_c 15.9490 _exptl_crystal_F_000 1652.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sj2697Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 587.40 _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 45222.77 51874.30 1830.30 o 4 0 0 22921.13 23247.13 347.14 o 6 0 0 35195.36 34630.06 1826.77 o 8 0 0 20826.70 20125.74 413.93 o 10 0 0 6567.19 6551.27 181.98 o 12 0 0 14557.03 6787.56 290.20 o 16 0 0 1954.10 2164.69 253.74 o 1 1 0 69.58 60.05 7.37 o 2 1 0 239.17 172.10 16.90 o 3 1 0 3746.24 4093.67 58.20 o 4 1 0 978.75 925.74 21.26 o 5 1 0 2.69 -7.12 10.09 o 6 1 0 1591.47 1441.76 30.14 o 7 1 0 2287.32 2281.54 47.08 o 8 1 0 3793.94 3578.12 68.34 o 9 1 0 1620.74 1669.95 71.66 o 10 1 0 4989.20 4878.84 127.41 o 11 1 0 1743.67 1650.97 82.62 o 12 1 0 893.38 929.25 82.32 o 13 1 0 396.55 288.47 60.73 o 14 1 0 790.96 853.18 96.12 o 15 1 0 105.54 4.26 93.21 o 16 1 0 1148.07 1339.14 146.65 o 0 2 0 19162.37 22466.39 324.57 o 1 2 0 9901.52 10986.99 157.39 o 2 2 0 112086.34 121058.45 1180.95 o 3 2 0 15863.64 16888.54 187.15 o 4 2 0 44540.81 45553.41 470.32 o 5 2 0 15307.69 14948.84 444.18 o 6 2 0 15380.71 14713.26 313.77 o 7 2 0 4783.01 4661.64 89.68 o 8 2 0 13795.19 13260.67 251.28 o 9 2 0 3249.08 2971.99 79.49 o 10 2 0 15593.92 15220.57 222.69 o 11 2 0 6355.88 6045.81 175.62 o 12 2 0 5216.07 5283.26 176.74 o 13 2 0 1699.17 1583.02 86.85 o 14 2 0 4419.13 4211.05 145.27 o 15 2 0 1144.13 1222.73 136.33 o 1 3 0 9404.79 9739.33 99.74 o 2 3 0 2399.37 2542.39 41.55 o 3 3 0 30.09 10.56 10.15 o 4 3 0 9747.60 9963.92 134.78 o 5 3 0 19720.31 21590.06 220.25 o 6 3 0 931.08 904.99 31.74 o 7 3 0 23.76 -1.12 18.75 o 8 3 0 423.95 432.25 27.12 o 9 3 0 172.15 109.44 34.57 o 10 3 0 163.11 105.45 39.19 o 11 3 0 3695.52 3537.90 98.71 o 12 3 0 2962.77 2869.46 94.48 o 13 3 0 2853.36 2819.98 116.32 o 14 3 0 357.65 295.61 80.64 o 15 3 0 1385.62 1460.11 125.52 o 0 4 0 13307.00 14520.87 229.77 o 1 4 0 38970.66 42962.80 391.36 o 2 4 0 4228.35 4191.22 72.34 o 3 4 0 36140.32 38488.57 395.94 o 4 4 0 17686.84 18107.95 252.28 o 5 4 0 42377.86 44774.33 471.98 o 6 4 0 9494.75 9719.62 121.44 o 7 4 0 16192.11 16206.59 184.85 o 8 4 0 4639.38 4612.78 79.77 o 9 4 0 4971.26 4920.93 107.58 o 10 4 0 2673.96 2560.41 81.64 o 11 4 0 1571.20 1571.90 70.10 o 12 4 0 1596.19 1472.60 74.72 o 13 4 0 7076.43 6902.27 181.38 o 14 4 0 585.39 592.66 101.64 o 15 4 0 3542.24 3430.85 171.67 o 1 5 0 487.68 483.29 20.56 o 2 5 0 5897.98 6083.15 76.74 o 3 5 0 6196.95 6323.61 104.54 o 4 5 0 89.54 57.34 15.59 o 5 5 0 744.62 685.92 31.55 o 6 5 0 34.04 -17.01 20.06 o 7 5 0 3247.60 3359.22 74.95 o 8 5 0 273.94 283.07 42.23 o 9 5 0 186.09 89.53 48.34 o 10 5 0 194.17 150.06 48.51 o 11 5 0 2292.52 2275.50 96.44 o 12 5 0 44.54 2.81 58.42 o 13 5 0 487.54 603.19 94.66 o 14 5 0 86.16 113.65 87.16 o 15 5 0 926.47 1030.74 134.87 o 0 6 0 2004.64 1856.88 61.45 o 1 6 0 19774.17 20025.91 203.06 o 2 6 0 5318.88 5568.11 85.33 o 3 6 0 47496.64 51314.21 475.01 o 4 6 0 1485.81 1744.79 45.77 o 5 6 0 22513.51 22059.37 253.13 o 6 6 0 48.34 31.47 22.84 o 7 6 0 16848.37 16844.23 263.06 o 8 6 0 781.03 775.27 50.63 o 9 6 0 10522.79 10426.85 196.23 o 10 6 0 275.15 267.21 53.50 o 11 6 0 4038.26 4081.32 124.87 o 12 6 0 1239.37 1184.45 112.32 o 13 6 0 7909.15 7813.63 240.73 o 14 6 0 230.53 222.92 95.02 o 15 6 0 3796.96 4121.67 266.62 o 1 7 0 471.69 593.70 32.52 o 2 7 0 43.17 35.01 16.29 o 3 7 0 463.84 453.65 44.90 o 4 7 0 372.71 329.05 42.10 o 5 7 0 269.20 194.60 27.31 o 6 7 0 133.61 108.89 26.23 o 7 7 0 89.35 77.31 28.42 o 8 7 0 2.47 35.23 30.30 o 9 7 0 282.60 252.63 50.53 o 10 7 0 32.75 55.67 46.17 o 11 7 0 420.48 339.70 62.36 o 12 7 0 83.51 35.10 67.08 o 13 7 0 623.13 609.21 102.56 o 14 7 0 13.76 -101.22 85.73 o 15 7 0 567.55 494.31 114.98 o 0 8 0 20977.25 22027.04 327.71 o 1 8 0 679.13 464.36 29.32 o 2 8 0 11039.85 11049.93 134.10 o 3 8 0 7351.84 7857.56 106.09 o 4 8 0 12219.46 12258.73 147.43 o 5 8 0 8496.30 8493.14 128.78 o 6 8 0 12801.06 12422.66 200.25 o 7 8 0 1224.29 1233.06 50.90 o 8 8 0 7631.49 7563.01 130.57 o 9 8 0 4963.68 4780.57 124.60 o 10 8 0 9173.87 8867.72 187.08 o 11 8 0 5467.24 5639.80 185.91 o 12 8 0 4100.35 4202.07 173.09 o 13 8 0 2729.61 2609.67 141.64 o 14 8 0 2765.81 2734.39 155.03 o 1 9 0 496.36 443.40 44.67 o 2 9 0 204.15 198.14 24.77 o 3 9 0 1085.42 1178.89 41.26 o 4 9 0 386.40 270.84 44.25 o 5 9 0 426.89 398.01 58.15 o 6 9 0 131.65 83.81 34.23 o 7 9 0 3328.61 3148.84 79.41 o 8 9 0 17.79 7.09 35.35 o 9 9 0 1081.25 1062.87 125.96 o 10 9 0 1296.10 1264.74 106.39 o 11 9 0 79.63 41.84 67.65 o 12 9 0 213.68 351.17 83.96 o 13 9 0 78.67 229.40 88.63 o 14 9 0 75.69 155.01 102.77 o 0 10 0 44703.34 47200.11 766.07 o 1 10 0 717.37 683.40 62.08 o 2 10 0 23160.41 23410.65 253.34 o 3 10 0 387.32 347.44 33.86 o 4 10 0 6896.53 6828.05 105.50 o 5 10 0 2.47 4.76 26.44 o 6 10 0 9180.03 8860.39 144.20 o 7 10 0 524.90 487.20 72.88 o 8 10 0 7984.69 7919.23 142.22 o 9 10 0 547.21 491.44 66.25 o 10 10 0 8030.40 8232.80 225.07 o 11 10 0 1.23 35.62 72.64 o 12 10 0 8306.74 8728.28 369.75 o 13 10 0 116.40 65.44 89.62 o 1 11 0 410.51 312.88 37.66 o 2 11 0 763.82 784.69 57.17 o 3 11 0 3791.03 3847.35 77.93 o 4 11 0 76.01 23.43 27.37 o 5 11 0 413.49 390.57 50.69 o 6 11 0 3315.07 1805.62 131.48 o 7 11 0 760.57 865.60 67.69 o 8 11 0 1127.34 1129.21 113.85 o 9 11 0 76.29 45.46 55.08 o 10 11 0 71.66 -6.29 72.84 o 11 11 0 33.30 -32.39 75.56 o 12 11 0 328.65 435.50 163.88 o 13 11 0 0.62 -97.92 91.78 o 0 12 0 19179.97 18292.48 283.46 o 1 12 0 1499.03 1464.28 47.42 o 2 12 0 10316.58 10095.23 143.60 o 3 12 0 2224.44 2061.21 61.06 o 4 12 0 6820.92 6604.60 111.48 o 5 12 0 4434.77 4478.45 90.96 o 6 12 0 9022.17 8970.59 138.41 o 7 12 0 4024.89 4047.39 115.93 o 8 12 0 5277.40 5193.36 118.00 o 9 12 0 1675.85 1565.68 91.64 o 10 12 0 5687.44 5524.49 190.30 o 11 12 0 1175.48 1359.09 357.95 o 12 12 0 4471.78 5084.95 196.08 o 1 13 0 269.50 185.92 35.16 o 2 13 0 90.91 47.12 33.24 o 3 13 0 60.33 45.57 33.48 o 4 13 0 117.60 131.78 36.82 o 5 13 0 639.91 554.11 62.95 o 6 13 0 35.36 16.67 38.76 o 7 13 0 147.80 143.20 55.82 o 8 13 0 220.30 178.85 66.07 o 9 13 0 2.83 71.20 77.92 o 10 13 0 125.77 126.67 85.72 o 11 13 0 104.65 141.79 130.74 o 12 13 0 244.74 253.00 134.79 o 0 14 0 3430.30 3176.65 103.52 o 1 14 0 5664.94 5663.02 114.40 o 2 14 0 569.05 495.54 52.96 o 3 14 0 18022.71 17850.60 226.23 o 4 14 0 2151.68 2142.90 69.50 o 5 14 0 9247.79 9226.51 198.13 o 6 14 0 344.84 377.10 70.45 o 7 14 0 3782.81 3762.47 121.66 o 8 14 0 1921.91 1836.52 93.45 o 9 14 0 4199.36 4478.15 247.48 o 10 14 0 658.97 515.20 144.00 o 11 14 0 3926.91 4399.34 269.57 o 1 15 0 1291.45 1285.54 55.10 o 2 15 0 431.86 405.57 45.73 o 3 15 0 390.72 269.44 51.13 o 4 15 0 201.61 124.93 44.80 o 5 15 0 117.06 121.53 45.01 o 6 15 0 86.11 59.03 46.87 o 7 15 0 272.13 158.60 102.80 o 8 15 0 24.60 -8.71 74.63 o 9 15 0 317.73 205.50 128.90 o 10 15 0 7.50 70.34 137.37 o 0 16 0 1599.06 1680.30 91.92 o 1 16 0 7456.90 7714.78 127.59 o 2 16 0 687.97 683.64 85.28 o 3 16 0 5499.15 5520.93 107.08 o 4 16 0 27.50 35.72 56.93 o 5 16 0 3954.14 3845.20 112.27 o 6 16 0 14.23 -13.34 61.05 o 7 16 0 5321.90 5526.59 160.34 o 8 16 0 236.72 260.22 193.71 o 9 16 0 4396.97 4354.41 263.68 o 1 17 0 32.14 68.25 49.95 o 2 17 0 137.49 122.95 52.68 o 3 17 0 320.28 249.06 55.07 o 4 17 0 65.88 11.19 57.84 o 5 17 0 119.76 82.41 62.09 o 6 17 0 136.57 159.27 72.28 o 7 17 0 154.90 75.27 95.22 o 8 17 0 337.72 468.23 106.89 o 0 18 0 4946.61 4933.96 348.01 o 1 18 0 3945.93 4123.10 126.50 o 2 18 0 3598.62 3736.50 120.91 o 3 18 0 3699.02 3808.71 122.73 o 4 18 0 3427.98 3522.76 106.51 o 5 18 0 2382.89 2252.43 90.40 o 6 18 0 2067.17 2015.02 136.71 o 1 19 0 148.83 28.63 70.02 o 2 19 0 6.01 -33.52 70.61 o 3 19 0 90.45 32.03 72.66 o 4 19 0 35.51 -21.82 74.49 o -15 0 1 10.05 37.98 99.33 o -13 0 1 163.70 99.24 78.72 o -11 0 1 1654.73 1712.08 105.78 o -9 0 1 744.40 793.39 74.83 o -7 0 1 1279.21 1200.00 76.42 o -5 0 1 5937.08 6135.93 164.98 o -3 0 1 58.24 12.78 16.26 o -1 0 1 15443.03 16207.39 199.48 o 1 0 1 5259.31 5626.65 91.61 o 3 0 1 18.74 -6.30 11.50 o 5 0 1 371.26 513.07 29.61 o 7 0 1 6888.17 6692.39 123.74 o 9 0 1 8658.38 8423.82 202.06 o 11 0 1 30.22 -4.92 60.14 o 13 0 1 1856.71 1671.99 118.58 o 15 0 1 1386.76 1532.74 211.76 o -16 1 1 624.71 692.02 126.82 o -15 1 1 5127.35 5125.07 165.35 o -14 1 1 425.05 383.50 65.92 o -13 1 1 7390.74 7490.90 159.89 o -12 1 1 1295.76 1331.10 97.38 o -11 1 1 11580.54 11816.97 263.43 o -10 1 1 338.34 240.88 41.75 o -9 1 1 27545.77 28139.78 392.71 o -8 1 1 1869.98 1912.84 61.07 o -7 1 1 40345.66 41792.96 464.20 o -6 1 1 5182.57 5288.44 90.73 o -5 1 1 16587.91 17286.85 178.45 o -4 1 1 2844.71 2888.86 42.69 o -3 1 1 18027.54 18798.55 165.66 o -2 1 1 16017.49 17130.97 157.56 o -1 1 1 79734.30 86119.55 981.11 o 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831.54 823.86 21.77 o 2 2 1 11018.07 11589.77 130.51 o 3 2 1 78.09 88.10 20.52 o 4 2 1 9636.53 10024.05 112.41 o 5 2 1 3163.77 3491.16 56.23 o 6 2 1 2285.93 2137.49 54.13 o 7 2 1 5352.80 5295.92 80.29 o 8 2 1 1059.63 1017.34 35.02 o 9 2 1 727.54 557.83 47.61 o 10 2 1 498.51 326.20 52.36 o 11 2 1 9860.91 9779.84 289.42 o 12 2 1 490.36 364.87 93.98 o 13 2 1 15.17 78.79 61.02 o 14 2 1 804.12 957.23 122.61 o 15 2 1 650.73 459.03 110.63 o -16 3 1 1348.59 1396.16 125.61 o -15 3 1 1289.70 1348.02 116.17 o -14 3 1 4753.34 4809.92 153.53 o -13 3 1 3185.69 2986.06 116.79 o -12 3 1 12782.80 12343.56 242.66 o -11 3 1 582.04 445.14 53.67 o -10 3 1 5398.59 5141.80 112.59 o -9 3 1 10511.04 10293.73 164.56 o -8 3 1 10317.14 10364.54 131.81 o -7 3 1 2951.45 2587.55 52.11 o -6 3 1 29056.07 30593.28 309.97 o -5 3 1 10637.61 10978.32 125.82 o -4 3 1 9368.17 9310.68 95.03 o -3 3 1 32425.49 34824.73 294.72 o -2 3 1 3736.30 3836.04 80.01 o -1 3 1 55.17 66.53 9.17 o 0 3 1 33984.44 36744.49 334.23 o 1 3 1 32464.35 35126.73 320.27 o 2 3 1 22619.16 25033.97 264.96 o 3 3 1 12789.95 13601.08 157.66 o 4 3 1 27528.44 28346.03 306.04 o 5 3 1 9514.84 9461.12 215.87 o 6 3 1 3771.53 3485.36 61.21 o 7 3 1 10668.27 10336.87 114.05 o 8 3 1 5431.84 5150.09 72.87 o 9 3 1 7581.43 7237.89 170.79 o 10 3 1 4972.11 4597.83 106.79 o 11 3 1 2807.31 2671.21 88.00 o 12 3 1 3740.34 3535.17 122.00 o 13 3 1 2809.72 2746.28 116.09 o 14 3 1 1484.57 1582.47 129.40 o 15 3 1 2298.02 2255.53 149.88 o -15 4 1 50.30 57.15 80.16 o -14 4 1 1381.75 1575.00 116.94 o -13 4 1 120.93 90.95 56.54 o -12 4 1 1974.82 2043.95 96.61 o -11 4 1 714.70 538.28 105.95 o -10 4 1 11.89 5.94 36.79 o -9 4 1 8.70 11.65 35.66 o -8 4 1 581.37 574.31 65.06 o -7 4 1 1.09 6.12 20.59 o -6 4 1 5468.93 6404.83 95.61 o -5 4 1 15.94 2.32 13.44 o -4 4 1 1111.30 1078.12 28.58 o -3 4 1 3653.51 3553.98 51.53 o -2 4 1 1144.26 1237.27 34.81 o -1 4 1 16715.27 18332.87 179.26 o 0 4 1 554.83 575.84 20.09 o 1 4 1 10043.60 10417.22 132.04 o 2 4 1 23500.82 25256.37 244.32 o 3 4 1 42.86 29.77 14.54 o 4 4 1 41737.86 45591.66 475.99 o 5 4 1 3145.89 3385.27 64.16 o 6 4 1 12759.09 12996.13 168.29 o 7 4 1 714.91 712.02 38.73 o 8 4 1 4792.40 4858.08 147.03 o 9 4 1 56.75 -3.83 38.85 o 10 4 1 1245.10 1133.76 72.71 o 11 4 1 315.54 166.82 65.71 o 12 4 1 2933.74 2630.13 185.60 o 13 4 1 19.16 -1.14 72.27 o 14 4 1 2889.35 2965.14 193.52 o 15 4 1 182.15 142.78 99.52 o -15 5 1 0.95 -132.56 88.37 o -14 5 1 6137.85 6091.15 215.76 o -13 5 1 445.61 236.18 103.52 o -12 5 1 7577.27 7863.43 188.31 o -11 5 1 342.35 117.90 70.89 o -10 5 1 17710.86 17670.56 295.30 o -9 5 1 1091.62 1118.18 66.21 o -8 5 1 12782.38 12844.71 203.92 o -7 5 1 427.10 407.89 49.26 o -6 5 1 7064.36 6464.32 128.75 o -5 5 1 3013.16 3302.67 56.11 o -4 5 1 58137.87 61310.39 558.90 o -3 5 1 6570.33 6730.52 95.07 o -2 5 1 41930.47 43061.18 397.63 o -1 5 1 235.90 251.49 26.29 o 0 5 1 22721.11 23166.47 225.96 o 1 5 1 474.24 469.04 23.29 o 2 5 1 16229.89 16705.52 170.79 o 3 5 1 8.36 30.13 15.15 o 4 5 1 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