#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211698.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_2211698_Fobs loop_ _publ_author_name 'Liu, Y.-F.' 'Xia, H.-T.' 'Yang, S.-P.' 'Wang, D.-Q.' _publ_section_title ; Tris(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')ytterbium(III) ; _journal_coeditor_code AT2172 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m12 _journal_page_last m14 _journal_volume 63 _journal_year 2007 _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 93.687 _cell_angle_gamma 90.000 _cell_length_a 9.4556 _cell_length_b 15.4508 _cell_length_c 17.1041 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file at2172Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061113a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.92 _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 79381.70 89524.25 3343.52 o 4 0 0 57681.25 61151.20 2372.70 o 6 0 0 55330.78 63688.08 1725.66 o 8 0 0 22035.63 22315.31 758.69 o 10 0 0 9733.87 10461.61 741.82 o 1 1 0 76366.52 82909.88 1724.51 o 3 1 0 17393.69 17699.47 528.76 o 5 1 0 33320.96 36579.58 1030.04 o 7 1 0 13542.54 14500.09 376.11 o 9 1 0 12314.82 13198.58 393.70 o 11 1 0 3753.52 4071.07 382.43 o 0 2 0 4252.87 4417.93 189.41 o 2 2 0 2377.84 2210.04 74.11 o 6 2 0 1484.86 1471.85 122.56 o 8 2 0 666.42 590.65 119.76 o 10 2 0 715.98 482.97 204.37 o 1 3 0 145.48 148.10 52.95 o 3 3 0 7992.40 7951.80 178.34 o 5 3 0 18861.97 20944.19 793.12 o 7 3 0 1806.91 1888.25 139.61 o 11 3 0 973.81 1049.69 336.92 o 0 4 0 147964.56 150448.00 3166.65 o 2 4 0 21711.37 22337.42 392.23 o 4 4 0 44825.73 45631.51 773.50 o 6 4 0 28856.57 32058.39 666.91 o 8 4 0 8776.67 9805.90 410.00 o 10 4 0 6271.05 7130.50 616.40 o 1 5 0 62617.65 61199.22 1009.52 o 3 5 0 31971.73 30976.12 571.31 o 5 5 0 33924.08 35114.40 706.08 o 7 5 0 15421.06 17363.46 379.46 o 9 5 0 9733.64 10851.01 567.71 o 0 6 0 72509.42 71527.27 1539.46 o 2 6 0 14835.31 14621.77 277.21 o 4 6 0 11888.42 10733.52 235.08 o 6 6 0 11963.42 12257.29 259.49 o 8 6 0 2950.84 3310.45 291.45 o 10 6 0 1867.24 2049.33 334.96 o 3 7 0 623.88 509.59 66.41 o 5 7 0 56.44 168.97 79.50 o 7 7 0 13.08 -35.23 110.75 o 9 7 0 159.06 195.33 169.85 o 0 8 0 39218.70 37864.24 853.69 o 2 8 0 10137.19 9464.49 270.98 o 4 8 0 12989.86 12871.70 368.30 o 6 8 0 7521.22 7473.30 290.67 o 8 8 0 3333.05 3610.51 303.87 o 10 8 0 1959.59 2120.79 311.78 o 1 9 0 8424.19 8235.25 176.58 o 3 9 0 14820.00 15477.49 362.58 o 5 9 0 14669.14 15778.58 450.30 o 7 9 0 7144.02 7328.19 307.55 o 9 9 0 4776.62 4779.85 342.45 o 0 10 0 8679.40 8617.49 253.35 o 2 10 0 5773.14 5644.87 163.98 o 4 10 0 5124.35 4891.82 218.50 o 6 10 0 5738.51 6038.12 268.14 o 8 10 0 2702.03 2681.62 281.85 o 3 11 0 45.21 116.74 82.04 o 5 11 0 49.09 -28.84 97.17 o 7 11 0 315.29 460.22 164.83 o 0 12 0 1585.21 1275.39 268.85 o 2 12 0 2491.38 2139.83 119.56 o 4 12 0 1619.69 1613.43 151.34 o 6 12 0 657.78 785.08 147.40 o 8 12 0 766.46 487.26 216.44 o 1 13 0 4996.06 4842.02 182.72 o 3 13 0 7153.50 6710.30 232.68 o 5 13 0 3059.45 3544.49 201.97 o 7 13 0 2756.01 3204.85 338.29 o 0 14 0 4665.38 4375.52 257.02 o 4 14 0 4868.75 5026.29 251.16 o 6 14 0 3106.17 3471.79 336.06 o 1 15 0 1383.42 1198.05 142.83 o 3 15 0 190.80 318.00 122.30 o 5 15 0 563.48 466.96 195.73 o 0 16 0 5.44 62.44 133.32 o 2 16 0 577.15 569.24 131.42 o 4 16 0 586.43 464.33 185.14 o 1 17 0 1875.07 1874.67 183.12 o 3 17 0 2193.03 2188.21 281.35 o 0 18 0 1795.91 1202.31 275.26 o 2 18 0 1660.16 1744.66 256.18 o -11 1 1 1894.28 2048.49 198.47 o -9 1 1 8933.34 9278.31 341.62 o -7 1 1 4042.75 4425.28 272.34 o -5 1 1 29524.91 30351.90 910.91 o -3 1 1 8682.23 8973.39 305.83 o -1 1 1 87385.27 97694.61 2028.91 o 1 1 1 22983.93 24207.56 663.37 o 3 1 1 7293.53 7208.23 198.76 o 5 1 1 16057.80 15380.12 348.61 o 9 1 1 7094.36 6154.79 374.44 o 11 1 1 2350.11 2730.08 428.16 o -10 2 1 7457.79 7026.88 284.26 o -8 2 1 12385.65 12381.50 395.60 o -6 2 1 30524.55 32379.41 1381.33 o -4 2 1 70141.77 76455.66 2077.78 o -2 2 1 12256.05 12595.59 304.53 o 0 2 1 95578.76 104711.74 1878.21 o 2 2 1 55628.47 59827.39 957.98 o 4 2 1 55462.26 60619.02 1122.65 o 6 2 1 36118.24 38819.90 777.67 o 10 2 1 8388.91 8723.24 542.66 o -11 3 1 3371.77 3747.39 544.91 o -9 3 1 9545.76 10828.27 350.39 o -7 3 1 12677.15 13624.67 683.46 o -5 3 1 40550.89 37821.04 1540.13 o -3 3 1 19045.89 20373.69 483.52 o -1 3 1 8209.49 8465.12 162.24 o 1 3 1 81709.29 84558.84 1789.82 o 3 3 1 36917.04 37094.34 563.81 o 5 3 1 22749.23 22982.78 483.05 o 7 3 1 13071.91 12180.68 326.04 o 9 3 1 8788.02 9102.79 453.06 o 11 3 1 4692.99 4796.55 539.77 o -10 4 1 900.71 1041.43 214.53 o -8 4 1 1618.40 1539.63 143.55 o -6 4 1 8403.02 7693.65 280.37 o -4 4 1 11298.99 11880.06 339.98 o -2 4 1 92.69 115.80 25.84 o 0 4 1 18598.62 18816.31 293.09 o 2 4 1 21446.63 22496.63 414.45 o 4 4 1 2199.78 2037.23 84.23 o 6 4 1 5615.71 5722.88 222.16 o 8 4 1 1364.73 997.31 177.93 o 10 4 1 1011.76 607.04 280.61 o -9 5 1 1591.04 2035.75 216.06 o -7 5 1 805.65 916.90 137.37 o -5 5 1 733.71 794.45 77.47 o -3 5 1 508.57 545.35 136.92 o -1 5 1 4698.61 4521.07 144.58 o 1 5 1 56.13 19.61 30.63 o 5 5 1 471.76 432.31 79.28 o 7 5 1 510.72 414.82 91.03 o 9 5 1 1047.37 1187.57 235.34 o -10 6 1 4224.69 5474.49 641.54 o -8 6 1 7271.31 7319.61 313.34 o -6 6 1 12941.43 13398.43 468.98 o -4 6 1 16143.42 16371.02 325.94 o -2 6 1 19262.25 18457.38 306.75 o 0 6 1 54284.04 54846.35 909.21 o 2 6 1 24605.41 24798.77 502.16 o 4 6 1 7652.64 7388.17 232.07 o 6 6 1 15384.17 15648.07 550.54 o 8 6 1 7851.11 8741.78 513.98 o 10 6 1 4620.45 5428.02 434.13 o -9 7 1 8414.77 9086.71 458.40 o -7 7 1 9319.31 10301.41 405.31 o -5 7 1 22381.62 21777.30 426.67 o -3 7 1 24331.65 25543.43 422.99 o -1 7 1 53790.62 54856.39 1205.26 o 1 7 1 72363.84 73766.90 1361.26 o 3 7 1 30096.98 30778.61 657.32 o 5 7 1 21713.09 21432.24 568.16 o 7 7 1 13347.09 12264.98 1316.58 o 9 7 1 8970.47 8665.68 458.80 o -10 8 1 1832.88 1256.06 376.52 o -8 8 1 3660.90 3865.74 289.09 o -6 8 1 5600.22 5372.02 206.83 o -4 8 1 11505.88 11491.55 292.92 o -2 8 1 5020.31 4902.32 143.72 o 0 8 1 27204.77 25916.23 427.76 o 2 8 1 23370.30 22365.57 468.94 o 4 8 1 2562.60 2759.40 157.26 o 6 8 1 7627.20 7655.06 295.83 o 8 8 1 3640.43 3997.71 309.03 o 10 8 1 2278.75 2844.85 332.32 o -9 9 1 0.05 -90.53 236.09 o -7 9 1 93.45 71.99 114.36 o -5 9 1 60.17 70.27 102.73 o -3 9 1 705.57 581.05 78.94 o -1 9 1 551.94 512.85 52.37 o 1 9 1 5257.41 4873.50 131.60 o 3 9 1 223.15 239.49 65.78 o 5 9 1 1006.02 1187.04 137.43 o 7 9 1 34.41 143.44 142.73 o 9 9 1 3.54 -234.26 156.17 o -8 10 1 2071.36 3197.34 482.84 o -6 10 1 3360.26 3882.00 252.54 o -4 10 1 7349.91 6882.38 255.66 o -2 10 1 10457.87 9977.21 234.28 o 2 10 1 6684.39 6112.48 188.47 o 4 10 1 16153.33 16390.63 457.36 o 6 10 1 4975.83 4532.11 233.67 o 8 10 1 1660.05 1835.85 241.09 o -9 11 1 2663.57 2918.89 498.68 o -7 11 1 5889.87 6234.83 294.67 o -5 11 1 10036.44 9884.47 338.17 o -3 11 1 12877.28 13474.77 344.11 o -1 11 1 11261.09 10762.05 245.31 o 1 11 1 14916.92 14497.53 309.39 o 5 11 1 7175.29 7335.50 324.72 o 7 11 1 5953.90 5751.29 285.62 o -8 12 1 1922.59 1790.31 286.52 o -6 12 1 4982.92 4973.57 228.68 o -4 12 1 10626.26 11499.53 431.56 o -2 12 1 7455.96 7773.94 208.45 o 0 12 1 9891.55 9256.08 259.84 o 2 12 1 8803.47 8174.03 222.40 o 4 12 1 2284.73 2693.85 182.19 o 8 12 1 2209.34 2301.13 281.12 o -7 13 1 123.44 155.07 146.41 o -5 13 1 1089.75 1029.97 134.59 o -3 13 1 1132.94 1366.03 144.36 o -1 13 1 522.02 392.38 83.11 o 1 13 1 1670.98 1622.72 123.95 o 3 13 1 2134.35 1913.73 179.25 o 5 13 1 3016.40 3284.57 228.42 o 7 13 1 294.69 315.80 150.81 o -6 14 1 507.15 549.84 162.39 o -4 14 1 606.37 559.45 130.59 o -2 14 1 2916.26 3306.77 191.36 o 0 14 1 844.92 605.31 99.07 o 4 14 1 587.26 514.71 134.68 o 6 14 1 1252.14 1194.38 175.09 o -5 15 1 2934.51 3023.22 317.87 o -3 15 1 5265.11 4906.28 244.05 o -1 15 1 5726.92 4858.48 228.88 o 1 15 1 4654.20 4244.18 190.55 o 3 15 1 6341.11 5954.44 272.97 o 5 15 1 4800.55 4749.37 278.50 o -4 16 1 3735.48 4139.02 355.09 o -2 16 1 4248.42 4520.36 237.71 o 0 16 1 5388.07 5319.19 323.31 o 2 16 1 3190.06 3473.56 222.41 o 4 16 1 2835.55 3273.72 242.23 o -3 17 1 794.02 1119.72 233.05 o -1 17 1 1297.07 1452.15 173.39 o 1 17 1 817.42 571.68 135.88 o 3 17 1 566.47 776.53 153.76 o -2 18 1 100.54 7.29 163.84 o 0 18 1 51.08 -48.68 202.37 o 2 18 1 48.05 -28.89 127.02 o -10 0 2 7491.90 7083.69 397.89 o -6 0 2 21873.13 22187.90 1029.68 o -4 0 2 73525.16 80481.21 3093.97 o -2 0 2 11030.42 13222.77 567.81 o 0 0 2 100955.43 90764.96 3095.68 o 2 0 2 213368.00 214005.02 7886.23 o 4 0 2 35919.78 38852.86 1548.70 o 6 0 2 28087.37 27536.42 1207.32 o 8 0 2 32793.86 32542.29 1474.00 o 10 0 2 9573.90 8585.24 663.70 o -11 1 2 2261.42 2465.96 202.58 o -9 1 2 11623.96 11166.69 354.56 o -7 1 2 9519.89 8883.30 399.45 o -5 1 2 24726.88 25935.20 803.35 o -3 1 2 51399.27 53887.77 1600.12 o -1 1 2 45414.80 47854.03 893.08 o 1 1 2 85438.82 88444.31 1834.10 o 3 1 2 43006.82 44248.33 1211.90 o 5 1 2 12628.98 12114.85 422.83 o 7 1 2 6687.29 7624.92 350.80 o 9 1 2 7096.21 6790.56 385.69 o 11 1 2 3704.84 4166.73 378.14 o -10 2 2 303.90 145.41 109.19 o -8 2 2 2618.10 2570.81 202.66 o -6 2 2 256.14 181.02 99.33 o -4 2 2 220.12 310.30 62.84 o -2 2 2 3304.37 3613.84 119.85 o 0 2 2 1640.84 1737.62 47.40 o 2 2 2 2901.09 2768.08 121.36 o 4 2 2 1142.50 1216.33 110.18 o 6 2 2 326.02 135.69 93.79 o 8 2 2 47.76 10.35 111.25 o 10 2 2 206.84 191.06 170.22 o -11 3 2 1072.93 1131.99 226.34 o -9 3 2 4559.23 4691.60 223.94 o -7 3 2 3706.05 3310.13 314.83 o -5 3 2 19490.38 20466.65 527.08 o -3 3 2 16784.89 17610.71 430.04 o -1 3 2 15907.82 16154.08 286.68 o 1 3 2 6763.05 6186.19 199.75 o 3 3 2 32132.95 34055.93 759.76 o 5 3 2 11120.20 10332.68 375.52 o 7 3 2 1830.21 2391.79 194.30 o 9 3 2 1961.46 1964.97 244.79 o -10 4 2 5416.74 5161.01 356.00 o -6 4 2 19558.95 19974.57 671.93 o -4 4 2 60459.20 63107.04 1176.01 o -2 4 2 22239.69 22559.49 406.57 o 0 4 2 21868.97 22974.74 396.04 o 2 4 2 75486.88 76067.24 1563.54 o 4 4 2 28599.11 29121.08 677.64 o 6 4 2 23788.85 23199.81 595.30 o 8 4 2 10067.92 10060.94 440.48 o 10 4 2 5588.71 6036.83 558.39 o -9 5 2 7888.60 7711.47 344.82 o -7 5 2 11848.63 11621.29 596.00 o -5 5 2 25299.36 25961.84 547.39 o -3 5 2 60909.79 66236.93 1219.34 o -1 5 2 13181.15 13845.14 345.74 o 1 5 2 68656.45 69095.78 1270.88 o 3 5 2 29215.53 28168.55 553.78 o 5 5 2 26588.85 25663.06 625.87 o 7 5 2 11121.34 11617.61 372.93 o 9 5 2 7926.26 8702.25 463.68 o -10 6 2 863.01 960.03 232.22 o -8 6 2 1785.85 2088.14 212.46 o -6 6 2 4383.18 4438.51 176.60 o -4 6 2 10962.27 11851.81 321.60 o -2 6 2 2072.18 1959.14 69.36 o 0 6 2 3429.02 3272.44 149.22 o 2 6 2 31436.38 33545.70 660.43 o 4 6 2 6167.19 6294.38 180.19 o 6 6 2 5689.32 5726.23 298.66 o 8 6 2 2442.89 2867.89 271.43 o 10 6 2 1792.02 2312.42 311.90 o -9 7 2 337.14 257.49 136.86 o -7 7 2 677.50 800.71 119.55 o -5 7 2 74.41 12.27 56.67 o -3 7 2 221.16 183.85 75.13 o -1 7 2 8387.21 9339.67 180.52 o 1 7 2 1126.01 1363.92 97.60 o 3 7 2 55.04 -6.04 48.88 o 5 7 2 1324.00 1219.51 128.46 o 7 7 2 545.36 413.25 155.06 o 9 7 2 574.93 583.05 194.11 o -10 8 2 2575.54 2620.11 491.19 o -8 8 2 3177.66 3926.18 250.88 o -6 8 2 7371.35 7163.65 245.78 o -4 8 2 11972.91 12150.22 266.16 o -2 8 2 16528.98 16856.05 305.13 o 0 8 2 21880.37 22334.05 405.07 o 2 8 2 21019.80 20935.26 448.25 o 4 8 2 12291.98 12212.38 646.21 o 6 8 2 13954.66 13212.63 506.16 o 8 8 2 8038.38 7834.46 515.70 o -9 9 2 6488.43 7211.62 645.93 o -7 9 2 8345.92 8679.42 294.12 o -5 9 2 12104.32 12538.61 330.45 o -3 9 2 23749.47 24789.26 431.77 o -1 9 2 18712.84 18063.68 325.72 o 1 9 2 26029.69 24617.01 508.14 o 3 9 2 17462.59 17489.68 406.24 o 5 9 2 15900.87 15128.62 566.17 o 7 9 2 9525.43 9594.21 439.90 o 9 9 2 4199.49 4209.40 358.82 o -8 10 2 4017.12 4840.99 380.91 o -6 10 2 4925.05 5341.13 218.86 o -4 10 2 7222.22 7635.32 213.40 o -2 10 2 4212.25 3667.03 128.20 o 0 10 2 6428.01 6288.73 167.87 o 2 10 2 12149.88 13030.81 318.73 o 4 10 2 2906.15 3107.34 165.87 o 6 10 2 6503.76 6879.90 295.33 o 8 10 2 2321.52 2269.31 268.69 o -7 11 2 60.73 41.92 131.64 o -3 11 2 964.03 1031.45 106.88 o -1 11 2 254.43 234.03 64.83 o 1 11 2 772.81 827.70 89.17 o 3 11 2 19.59 147.28 76.72 o 5 11 2 373.31 529.15 126.21 o 7 11 2 198.90 11.61 164.71 o -8 12 2 1223.49 1062.87 206.49 o -6 12 2 1278.46 1001.97 208.41 o -2 12 2 3610.12 3731.48 184.52 o 0 12 2 3972.53 3850.64 156.99 o 2 12 2 1897.80 2158.68 134.43 o 6 12 2 2726.14 2483.69 211.20 o 8 12 2 1193.06 609.83 207.60 o -7 13 2 3503.47 3669.38 294.29 o -5 13 2 2652.44 3126.57 240.10 o -3 13 2 9820.20 9601.17 330.51 o -1 13 2 9047.99 8400.24 250.81 o 1 13 2 8317.56 7637.57 255.70 o 3 13 2 2363.11 2507.92 179.32 o 5 13 2 7619.13 7259.03 302.97 o 7 13 2 4277.47 4586.53 280.65 o -6 14 2 3122.20 3113.68 296.53 o -2 14 2 5374.29 4820.97 265.04 o 0 14 2 6982.43 6630.04 227.95 o 2 14 2 6671.23 6088.57 226.71 o 6 14 2 3781.47 3927.90 250.94 o -5 15 2 1441.53 1367.20 239.09 o -3 15 2 643.84 1038.78 200.68 o -1 15 2 1317.19 1282.51 198.92 o 1 15 2 1940.63 2071.34 165.37 o 3 15 2 1190.02 1008.18 174.16 o 5 15 2 332.08 398.56 176.72 o -4 16 2 37.40 -20.69 165.22 o -2 16 2 223.10 368.33 171.12 o 0 16 2 89.46 120.80 109.01 o 2 16 2 324.42 254.04 121.39 o 4 16 2 397.95 322.65 140.72 o -3 17 2 1623.54 1606.47 347.30 o -1 17 2 1808.43 1582.70 225.17 o 1 17 2 1475.35 1398.88 174.92 o 3 17 2 1428.64 1114.01 171.93 o -2 18 2 2278.44 2469.79 291.08 o 0 18 2 2041.58 1958.77 323.44 o -11 1 3 1192.33 1322.36 168.24 o -7 1 3 6311.00 6127.00 326.00 o -5 1 3 17645.65 19386.60 637.17 o -3 1 3 19265.35 19055.88 356.73 o -1 1 3 11597.85 13181.15 308.78 o 1 1 3 6069.41 6022.63 204.09 o 3 1 3 29189.62 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