#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234684.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_2234684_Fobs loop_ _publ_author_name 'Li, Dong-Jiao' _publ_section_title ; Tris(nitrato-\k^2^O,O')bis[4,4,5,5-tetramethyl-2-(pyridin-2-yl-\kN)imidazoline-1-oxyl 3-oxide-\kO]holmium(III) ; _journal_coeditor_code IS5078 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m550 _journal_volume 68 _journal_year 2012 _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 98.391 _cell_angle_gamma 90.000 _cell_length_a 12.2627 _cell_length_b 11.1044 _cell_length_c 23.2861 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file is5078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090517E in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.21 _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 50884.12 52565.50 611.56 o 4 0 0 4637.26 4674.27 162.78 o 6 0 0 36534.06 35229.91 831.90 o 8 0 0 19520.36 19164.11 738.80 o 10 0 0 2675.41 2512.66 314.36 o 12 0 0 3867.12 3844.71 465.99 o 14 0 0 6337.93 4910.97 780.94 o 2 1 0 6410.11 6146.35 91.87 o 3 1 0 11386.77 11196.42 222.98 o 4 1 0 20469.40 20896.24 755.95 o 5 1 0 519.74 559.44 66.12 o 6 1 0 671.44 558.01 73.54 o 7 1 0 368.75 654.37 92.47 o 8 1 0 1846.56 1877.85 152.62 o 9 1 0 1757.16 1702.24 170.21 o 10 1 0 12868.00 11605.64 447.49 o 11 1 0 833.94 1131.91 213.68 o 12 1 0 4158.79 3761.44 360.51 o 13 1 0 470.64 512.45 232.35 o 14 1 0 75.66 844.78 325.15 o 0 2 0 17549.00 17736.03 144.98 o 1 2 0 33166.39 32970.34 192.24 o 2 2 0 15936.42 15544.76 423.33 o 3 2 0 3436.31 3507.94 126.54 o 4 2 0 1128.35 1137.15 80.42 o 5 2 0 3680.69 3714.55 144.12 o 6 2 0 1629.53 1723.80 120.24 o 7 2 0 14823.36 13991.13 765.96 o 8 2 0 2693.75 2769.38 307.91 o 9 2 0 7466.69 7303.55 347.90 o 10 2 0 1328.09 1227.27 177.79 o 11 2 0 91.46 467.27 374.63 o 12 2 0 2877.66 2545.57 294.44 o 13 2 0 5318.63 4389.22 436.68 o 14 2 0 1247.61 1287.83 322.25 o 1 3 0 10418.80 10457.11 93.29 o 2 3 0 6221.60 6048.84 94.82 o 3 3 0 26778.85 25829.20 273.03 o 4 3 0 562.10 593.61 59.32 o 5 3 0 22441.41 21924.82 1391.78 o 6 3 0 697.50 978.06 85.06 o 7 3 0 456.64 508.56 114.09 o 8 3 0 5.35 328.79 101.35 o 9 3 0 9944.26 9724.54 349.65 o 10 3 0 45.95 424.49 110.70 o 11 3 0 11353.42 11801.88 510.99 o 12 3 0 355.93 548.94 166.92 o 13 3 0 1803.81 2214.29 283.28 o 14 3 0 22.30 610.55 205.49 o 0 4 0 11227.48 11522.07 157.16 o 1 4 0 8082.84 8060.54 113.73 o 2 4 0 1148.93 1150.01 56.06 o 3 4 0 20.62 95.65 53.94 o 4 4 0 2480.97 2511.46 74.78 o 5 4 0 10769.79 10957.40 439.31 o 6 4 0 19896.97 20331.72 1202.70 o 7 4 0 16069.98 15975.56 375.74 o 8 4 0 7956.52 8280.95 266.17 o 9 4 0 728.63 718.78 122.58 o 10 4 0 67.31 306.61 179.79 o 11 4 0 1060.27 956.12 168.11 o 12 4 0 627.32 916.17 170.84 o 13 4 0 3016.27 3192.38 325.62 o 1 5 0 347.22 383.45 26.77 o 2 5 0 31801.61 31892.57 301.60 o 3 5 0 640.35 752.58 53.90 o 4 5 0 27821.66 28788.58 546.64 o 5 5 0 3449.14 3443.44 110.55 o 6 5 0 1229.00 1195.08 93.77 o 7 5 0 0.54 64.27 54.74 o 8 5 0 4306.47 4411.78 230.56 o 9 5 0 319.09 366.38 105.49 o 10 5 0 14740.59 14823.77 446.41 o 11 5 0 2754.26 2949.52 262.75 o 12 5 0 5588.06 5195.90 338.62 o 13 5 0 6.84 257.49 148.74 o 0 6 0 24510.42 26548.68 799.44 o 1 6 0 10.34 30.63 21.61 o 2 6 0 6605.87 6502.96 118.27 o 3 6 0 87.55 181.05 65.10 o 4 6 0 18.41 53.26 58.95 o 5 6 0 788.40 773.35 66.29 o 6 6 0 16739.89 16976.78 347.25 o 7 6 0 682.76 755.29 94.31 o 8 6 0 10561.63 11115.29 407.08 o 9 6 0 51.47 342.85 227.98 o 10 6 0 1731.98 2098.26 199.57 o 11 6 0 13.66 124.35 133.08 o 12 6 0 2662.66 2551.97 271.99 o 1 7 0 465.63 488.85 60.51 o 2 7 0 13283.67 13017.81 192.37 o 3 7 0 9653.88 9549.88 251.99 o 4 7 0 8388.99 7902.65 245.25 o 5 7 0 8494.33 8784.13 400.54 o 6 7 0 1087.35 985.61 107.14 o 7 7 0 4421.65 4297.13 210.73 o 8 7 0 54.52 191.79 203.91 o 9 7 0 4965.10 5125.82 293.45 o 10 7 0 4264.58 4202.31 255.15 o 11 7 0 2552.91 2514.22 260.44 o 12 7 0 2605.30 2738.53 325.97 o 0 8 0 3566.58 3733.19 162.22 o 1 8 0 11726.27 11965.43 195.12 o 2 8 0 1603.04 1650.89 78.49 o 3 8 0 123.11 197.85 59.51 o 4 8 0 771.77 740.02 79.18 o 5 8 0 2977.91 3148.20 140.20 o 6 8 0 2144.32 2088.37 139.18 o 7 8 0 9272.14 9238.14 301.44 o 8 8 0 429.97 310.30 105.52 o 9 8 0 2213.93 2419.02 206.46 o 10 8 0 632.01 581.35 190.72 o 11 8 0 386.33 1089.88 198.83 o 1 9 0 2476.87 2593.89 103.13 o 2 9 0 3342.97 3315.85 117.97 o 3 9 0 15871.20 15442.09 319.07 o 4 9 0 3565.62 3398.44 123.78 o 5 9 0 7629.32 7219.00 339.06 o 6 9 0 179.33 111.19 62.18 o 7 9 0 256.71 438.77 148.79 o 8 9 0 351.06 799.03 260.68 o 9 9 0 917.97 1189.20 218.03 o 10 9 0 851.85 950.78 274.50 o 0 10 0 5381.42 5699.49 238.18 o 1 10 0 4199.10 4291.00 140.72 o 2 10 0 3944.95 3721.78 193.35 o 3 10 0 86.79 370.02 250.55 o 4 10 0 227.49 494.84 116.57 o 5 10 0 2151.54 2124.72 169.94 o 6 10 0 3226.09 3183.62 217.81 o 7 10 0 1850.81 2000.00 195.94 o 8 10 0 1697.16 1821.93 288.84 o 9 10 0 1516.49 1870.89 314.09 o 1 11 0 101.63 242.41 99.02 o 2 11 0 3573.55 3818.61 245.53 o 3 11 0 263.21 565.80 185.56 o 4 11 0 5159.29 5390.80 455.36 o 5 11 0 421.67 630.95 301.94 o 6 11 0 969.49 941.20 191.37 o 7 11 0 40.79 208.14 285.45 o 8 11 0 834.65 1882.16 831.17 o 0 12 0 3918.88 3573.56 337.51 o 1 12 0 300.27 534.37 158.64 o 2 12 0 2167.67 1956.74 214.28 o 3 12 0 265.21 450.07 145.10 o 4 12 0 300.84 380.39 130.47 o 5 12 0 233.08 559.71 173.39 o 6 12 0 3504.46 3558.63 300.33 o 1 13 0 151.21 581.40 164.31 o 2 13 0 826.11 1067.33 195.27 o -13 0 1 1147.40 1467.27 451.72 o -11 0 1 2427.67 2163.93 401.24 o -9 0 1 16199.92 15069.13 715.89 o -7 0 1 6318.25 6171.92 321.78 o -5 0 1 24.47 199.25 84.67 o -3 0 1 59064.96 58968.26 891.24 o 3 0 1 38155.68 37956.77 568.86 o 5 0 1 82980.75 75615.61 4100.29 o 7 0 1 34192.06 34530.42 917.87 o 9 0 1 965.85 885.87 193.88 o 11 0 1 11515.90 11077.43 691.60 o 13 0 1 8231.21 7304.63 814.53 o -14 1 1 808.26 866.61 295.75 o -13 1 1 5067.39 4523.36 430.10 o -12 1 1 1071.21 991.02 232.80 o -11 1 1 2867.54 2828.42 284.80 o -10 1 1 8.12 214.92 232.18 o -9 1 1 956.78 969.92 152.76 o -8 1 1 72.86 113.82 128.96 o -7 1 1 24563.23 24434.32 528.60 o -6 1 1 23696.37 25695.00 496.21 o -5 1 1 29883.90 29268.76 617.72 o -4 1 1 2004.80 2231.63 103.10 o -3 1 1 3151.91 2849.39 229.20 o -2 1 1 630.28 618.91 23.84 o 2 1 1 1378.81 1338.65 69.67 o 3 1 1 57442.69 56347.35 1437.55 o 4 1 1 2998.16 3123.10 242.65 o 5 1 1 8018.59 8226.90 190.51 o 6 1 1 79.80 193.53 79.45 o 7 1 1 16484.00 14676.89 1689.46 o 8 1 1 4129.05 3949.65 200.62 o 9 1 1 7894.88 7956.25 343.16 o 10 1 1 1927.24 1621.78 192.68 o 11 1 1 4276.11 3900.19 303.27 o 12 1 1 402.44 708.46 294.75 o 13 1 1 463.96 1378.09 332.22 o 14 1 1 758.88 977.93 314.07 o -14 2 1 1976.92 1854.26 330.64 o -13 2 1 8.62 719.82 517.59 o -12 2 1 655.70 700.20 267.30 o -11 2 1 1355.69 1094.72 204.42 o -10 2 1 14307.28 12925.03 1004.18 o -9 2 1 5223.07 4493.04 353.06 o -8 2 1 15754.02 14778.11 906.18 o -7 2 1 2678.80 2752.38 154.66 o -6 2 1 115.82 241.84 61.13 o -5 2 1 11686.99 11894.77 755.47 o -4 2 1 16006.96 16193.36 804.60 o -3 2 1 7213.10 7304.55 114.51 o -2 2 1 18981.47 18313.34 295.79 o -1 2 1 18657.98 18564.97 208.22 o 0 2 1 524.76 543.79 11.49 o 1 2 1 91.27 219.51 38.84 o 2 2 1 17738.25 17563.52 404.36 o 3 2 1 988.03 1040.83 60.76 o 4 2 1 34490.75 34107.00 1387.15 o 5 2 1 7226.62 7268.39 192.57 o 6 2 1 12156.95 11309.98 352.00 o 7 2 1 3235.09 3459.86 167.88 o 8 2 1 4018.83 3983.81 210.11 o 9 2 1 87.74 405.79 140.21 o 10 2 1 4645.36 4684.40 399.48 o 11 2 1 4478.20 4181.36 437.01 o 12 2 1 4542.10 4241.72 354.69 o 13 2 1 920.27 1176.33 261.56 o 14 2 1 2363.72 2127.04 583.43 o -14 3 1 4000.94 3588.32 325.30 o -13 3 1 220.59 417.49 183.76 o -12 3 1 9515.00 9089.58 814.98 o -11 3 1 5.68 498.24 148.28 o -10 3 1 980.15 1034.26 151.21 o -9 3 1 259.17 350.97 109.48 o -8 3 1 4849.93 4890.22 203.40 o -7 3 1 311.61 488.86 75.08 o -6 3 1 38592.94 38914.48 1330.29 o -5 3 1 48.00 48.45 33.66 o -4 3 1 20505.51 20720.41 282.44 o -3 3 1 893.07 1009.59 44.54 o -2 3 1 11959.50 12269.64 181.97 o -1 3 1 6883.80 6913.39 90.30 o 0 3 1 6989.38 6881.86 64.69 o 1 3 1 11923.02 12310.59 113.17 o 2 3 1 3843.06 3698.89 104.38 o 3 3 1 909.99 852.36 37.75 o 4 3 1 22194.32 23269.02 777.82 o 5 3 1 82.96 268.64 75.92 o 6 3 1 7556.52 7348.99 242.79 o 7 3 1 345.87 368.30 72.95 o 8 3 1 14982.36 15109.89 617.84 o 9 3 1 1691.89 1914.25 194.02 o 10 3 1 4913.29 4834.22 301.72 o 11 3 1 859.21 981.67 215.66 o 12 3 1 103.42 155.87 144.19 o 13 3 1 30.29 403.80 211.20 o -13 4 1 2.37 366.22 329.97 o -12 4 1 72.71 387.98 139.42 o -11 4 1 919.41 1420.00 194.88 o -10 4 1 12506.64 12206.13 399.60 o -9 4 1 7992.91 8065.33 298.16 o -8 4 1 15372.80 14889.04 486.49 o -7 4 1 4946.27 5125.02 181.91 o -6 4 1 102.48 189.36 67.52 o -5 4 1 1070.96 1215.25 76.05 o -4 4 1 15126.44 15377.69 203.92 o -3 4 1 4307.71 4212.01 77.45 o -2 4 1 5364.43 5223.77 77.13 o -1 4 1 20234.91 20252.13 514.60 o 0 4 1 3505.75 3419.90 52.71 o 1 4 1 7546.22 7930.40 132.13 o 2 4 1 5977.83 6164.43 96.48 o 3 4 1 3194.97 3162.60 71.54 o 4 4 1 39971.93 41117.04 450.20 o 5 4 1 5067.13 4828.55 117.96 o 6 4 1 17185.40 17631.17 802.66 o 7 4 1 3091.02 3109.82 146.71 o 8 4 1 15.62 289.49 91.09 o 9 4 1 208.83 293.98 104.59 o 10 4 1 8196.43 7922.11 376.63 o 11 4 1 2254.88 2246.20 214.35 o 12 4 1 3809.45 3809.25 324.16 o 13 4 1 2320.79 2691.32 270.07 o -13 5 1 5875.47 6219.56 418.05 o -12 5 1 1883.95 1834.74 239.79 o -11 5 1 4434.96 4109.28 262.76 o -10 5 1 173.05 371.70 179.79 o -9 5 1 453.77 919.03 160.14 o -8 5 1 1358.42 1412.93 126.70 o -7 5 1 9516.73 9802.81 264.95 o -6 5 1 920.59 1077.79 187.55 o -5 5 1 28071.65 28846.57 682.71 o -4 5 1 8813.77 9000.25 152.24 o -3 5 1 8174.66 8550.03 133.64 o -2 5 1 3097.70 3167.64 82.85 o -1 5 1 792.02 705.90 44.73 o 0 5 1 155.66 232.03 21.47 o 1 5 1 30695.96 30691.42 288.53 o 2 5 1 1199.15 1104.31 49.59 o 3 5 1 7628.12 7307.26 126.19 o 4 5 1 6633.65 6713.68 133.23 o 5 5 1 859.27 869.29 61.44 o 6 5 1 73.75 191.27 62.91 o 7 5 1 11457.99 11895.34 838.78 o 8 5 1 244.29 357.26 92.69 o 9 5 1 18637.97 18115.04 795.98 o 10 5 1 2769.58 2913.20 357.08 o 11 5 1 2199.79 2079.94 214.31 o 12 5 1 36.15 479.46 264.54 o 13 5 1 1533.46 1964.69 298.37 o -12 6 1 23.88 50.88 105.08 o -11 6 1 5580.81 5572.83 334.31 o -10 6 1 13.24 22.22 78.68 o -9 6 1 17221.01 17963.31 492.60 o -8 6 1 451.33 584.58 139.05 o -7 6 1 2184.54 2245.42 208.37 o -6 6 1 0.77 25.31 49.15 o -5 6 1 4672.57 4680.16 189.94 o -4 6 1 3183.84 3148.50 95.96 o -3 6 1 19519.77 19722.80 280.50 o -2 6 1 184.10 175.25 38.50 o -1 6 1 16695.23 16509.15 212.28 o 0 6 1 2814.70 2883.41 66.10 o 1 6 1 2399.56 2437.99 65.60 o 2 6 1 66.33 99.79 55.35 o 3 6 1 18496.79 18341.36 249.43 o 4 6 1 7.19 35.13 29.28 o 5 6 1 30834.90 30728.43 712.64 o 6 6 1 186.16 197.46 49.21 o 7 6 1 1551.50 1657.48 127.73 o 8 6 1 119.30 383.70 183.09 o 9 6 1 574.65 900.29 154.24 o 10 6 1 675.13 592.17 142.77 o 11 6 1 4133.03 3840.79 281.87 o 12 6 1 222.28 223.34 168.62 o -12 7 1 3904.78 3937.75 317.39 o -11 7 1 2607.30 2696.40 265.63 o -10 7 1 806.30 904.39 164.98 o -9 7 1 377.32 464.86 123.29 o -8 7 1 3151.39 3419.32 197.21 o -7 7 1 2606.44 3081.65 257.82 o -6 7 1 11484.19 11380.58 522.96 o -5 7 1 5105.52 5088.10 233.13 o -4 7 1 2227.64 2156.90 105.43 o -3 7 1 845.87 884.87 64.37 o -2 7 1 0.12 92.73 57.23 o -1 7 1 4664.90 4426.59 93.70 o 0 7 1 3297.75 3373.82 85.93 o 1 7 1 24428.42 25007.40 604.32 o 2 7 1 11178.63 10885.89 186.92 o 3 7 1 13145.16 13017.62 399.71 o 4 7 1 4757.75 4499.18 182.50 o 5 7 1 183.05 255.82 97.11 o 6 7 1 650.87 736.98 83.80 o 7 7 1 9503.00 9215.64 283.34 o 8 7 1 5490.78 5414.82 229.89 o 9 7 1 5131.07 5133.06 271.55 o 10 7 1 1523.68 1843.62 223.07 o 11 7 1 1918.76 1726.93 211.50 o 12 7 1 20.26 519.05 264.67 o -11 8 1 68.59 265.77 220.09 o -10 8 1 4999.36 5279.31 295.61 o -9 8 1 915.98 1039.57 161.89 o -8 8 1 4998.52 5150.39 249.20 o -7 8 1 2375.53 2220.86 348.10 o -6 8 1 42.92 254.47 82.77 o -5 8 1 139.21 188.41 55.13 o -4 8 1 10296.73 9946.20 201.91 o -3 8 1 269.96 335.65 57.41 o -2 8 1 20155.39 20465.99 282.47 o -1 8 1 2804.27 2912.71 87.60 o 0 8 1 3332.35 3311.80 97.10 o 1 8 1 280.48 360.29 52.72 o 2 8 1 133.81 296.94 90.67 o 3 8 1 519.34 546.87 63.65 o 4 8 1 13648.60 13301.41 431.55 o 5 8 1 1142.75 1075.31 190.26 o 6 8 1 6331.85 6500.02 191.40 o 7 8 1 47.71 138.96 72.52 o 8 8 1 181.99 419.41 122.03 o 9 8 1 312.09 553.26 129.13 o 10 8 1 2099.31 2309.01 234.81 o 11 8 1 717.23 796.74 213.14 o -10 9 1 733.84 1239.98 307.56 o -9 9 1 129.12 131.88 131.20 o -8 9 1 2782.75 2714.33 208.56 o -7 9 1 94.82 373.10 105.39 o -6 9 1 9333.02 9672.03 392.29 o -5 9 1 286.35 356.90 71.24 o -4 9 1 3030.20 3060.84 125.63 o -3 9 1 1615.92 1604.88 89.61 o -2 9 1 631.92 753.14 71.46 o -1 9 1 338.32 519.79 88.54 o 0 9 1 9786.09 9719.22 190.92 o 1 9 1 2418.84 2320.96 100.44 o 2 9 1 20278.59 20420.28 327.12 o 3 9 1 471.52 471.53 77.93 o 4 9 1 2620.23 2668.78 190.19 o 5 9 1 280.65 357.96 159.00 o 6 9 1 3330.55 3273.70 156.35 o 7 9 1 863.22 876.35 105.68 o 8 9 1 4204.53 4080.93 254.63 o 9 9 1 597.96 781.14 160.84 o 10 9 1 3974.22 3931.75 322.02 o -9 10 1 2863.14 3123.59 397.27 o -8 10 1 1302.72 1730.95 241.46 o -7 10 1 1167.70 1514.11 222.19 o -6 10 1 464.73 540.61 174.77 o -5 10 1 46.65 274.96 261.52 o -4 10 1 1076.91 1332.37 141.70 o -3 10 1 8536.52 8101.61 411.51 o -2 10 1 4561.43 4595.63 201.80 o -1 10 1 7322.76 7529.15 237.04 o 0 10 1 5593.65 5917.38 361.21 o 1 10 1 1355.41 1336.02 99.83 o 2 10 1 82.32 256.79 110.42 o 3 10 1 2132.97 2024.11 123.53 o 4 10 1 1023.92 1227.28 104.69 o 5 10 1 4191.39 4109.08 171.03 o 6 10 1 1858.41 1813.33 138.53 o 7 10 1 1262.17 1382.55 190.71 o 8 10 1 28.20 1132.96 685.65 o 9 10 1 181.00 672.07 256.82 o -8 11 1 3.02 713.26 341.27 o -7 11 1 2686.27 3025.09 582.70 o -6 11 1 318.84 481.08 376.48 o -5 11 1 5057.06 5047.02 273.45 o -4 11 1 5.07 250.34 189.76 o -3 11 1 905.29 1046.77 153.07 o -2 11 1 238.35 494.67 241.28 o -1 11 1 2727.90 2701.56 166.90 o 0 11 1 2.04 206.39 211.88 o 1 11 1 7978.71 7910.54 331.98 o 2 11 1 1172.15 892.96 151.01 o 3 11 1 3059.76 3179.83 299.22 o 4 11 1 347.71 609.69 192.61 o 5 11 1 20.83 349.30 116.85 o 6 11 1 91.64 464.22 273.20 o 7 11 1 3354.03 3470.17 303.29 o -6 12 1 0.53 436.25 149.74 o -5 12 1 100.87 160.78 226.17 o -4 12 1 192.47 335.02 229.95 o -3 12 1 5944.93 5916.41 358.71 o -2 12 1 234.63 501.64 159.81 o -1 12 1 4724.94 4630.43 269.66 o 0 12 1 202.63 263.00 275.79 o 1 12 1 387.24 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