#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228405.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228405_Fobs loop_ _publ_author_name 'Dong, Weiqin' 'Cai, Yaling' 'Hong, Bo' 'Jin, Hongxiao' _publ_section_title ; Bis(2,6-dihydroxybenzoato-\k^2^O^1^,O^1'^)(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')dysprosium(III) ; _journal_coeditor_code HY2381 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1653 _journal_page_last m1654 _journal_volume 66 _journal_year 2010 _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 127.280 _cell_angle_gamma 90.000 _cell_length_a 11.1268 _cell_length_b 26.7587 _cell_length_c 14.2703 _exptl_crystal_F_000 1772.00 _reflns_d_resolution_high 0.8370 _[local]_cod_data_source_file hy2381Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 119 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.47 _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 1 0 0 80627.10 84847.84 7245.11 o 2 0 0 3097.41 3803.93 206.63 o 3 0 0 5221.70 5021.20 159.87 o 4 0 0 1091.23 1202.69 139.80 o 5 0 0 3084.90 2957.58 236.26 o 6 0 0 7166.21 6997.17 427.25 o 7 0 0 3585.11 3469.51 300.59 o 8 0 0 2355.63 2279.24 258.63 o 9 0 0 2198.19 2074.45 218.16 o 10 0 0 8.30 18.07 39.40 o 1 1 0 854.84 1219.61 41.77 o 2 1 0 49975.54 48355.15 316.53 o 3 1 0 9592.80 8625.22 148.82 o 4 1 0 39648.28 37978.36 507.96 o 5 1 0 409.87 341.88 61.29 o 6 1 0 80.55 74.98 48.40 o 7 1 0 0.38 28.77 47.58 o 8 1 0 275.17 330.99 82.85 o 9 1 0 595.41 621.21 101.21 o 10 1 0 121.03 197.38 45.09 o 0 2 0 10329.36 10745.88 152.14 o 1 2 0 3894.76 4202.75 127.14 o 2 2 0 4225.11 3816.25 109.50 o 3 2 0 18.25 21.76 11.83 o 4 2 0 4612.03 4905.77 226.54 o 5 2 0 184.18 136.31 43.44 o 6 2 0 214.08 146.40 57.14 o 7 2 0 60.32 134.91 64.61 o 8 2 0 53.75 68.96 92.35 o 9 2 0 632.48 612.39 87.24 o 10 2 0 63.62 110.83 38.80 o 1 3 0 9398.78 11442.11 261.67 o 2 3 0 18984.11 19480.49 291.70 o 3 3 0 2779.08 2820.01 81.14 o 4 3 0 9028.08 8828.75 575.34 o 5 3 0 3797.64 3747.72 222.94 o 6 3 0 74.32 4.69 48.76 o 7 3 0 117.03 129.12 55.30 o 8 3 0 245.17 326.78 97.68 o 9 3 0 305.78 276.79 64.15 o 10 3 0 150.97 223.09 47.54 o 0 4 0 112588.94 125247.53 747.10 o 1 4 0 10981.13 12353.31 287.81 o 2 4 0 1750.06 2001.35 72.75 o 3 4 0 101.19 84.86 16.80 o 4 4 0 10494.57 10582.65 282.55 o 5 4 0 1028.26 983.31 101.84 o 6 4 0 3164.53 2988.66 277.90 o 7 4 0 4054.24 3504.24 245.78 o 8 4 0 2332.54 2268.71 183.77 o 9 4 0 1486.40 1495.80 93.66 o 10 4 0 235.58 290.15 47.76 o 1 5 0 16415.58 17825.56 369.97 o 2 5 0 11944.71 12289.79 316.53 o 3 5 0 32663.32 30479.89 473.40 o 4 5 0 20630.58 19648.84 523.12 o 5 5 0 3949.53 3550.81 241.77 o 6 5 0 105.83 83.75 60.78 o 7 5 0 0.24 82.75 47.90 o 8 5 0 269.71 315.36 73.74 o 9 5 0 1858.12 1744.25 135.28 o 10 5 0 892.08 1015.24 132.15 o 0 6 0 19170.07 20340.47 360.70 o 1 6 0 24583.03 24542.26 455.58 o 2 6 0 559.24 645.45 80.97 o 3 6 0 307.82 313.87 51.88 o 4 6 0 2437.32 2412.19 147.22 o 5 6 0 3235.58 2737.94 240.27 o 6 6 0 2565.01 2260.06 185.79 o 7 6 0 297.33 238.30 60.89 o 8 6 0 290.37 265.50 60.33 o 9 6 0 251.94 240.60 45.00 o 10 6 0 127.73 201.04 74.64 o 1 7 0 1887.39 2040.72 137.51 o 2 7 0 115.63 146.33 42.45 o 3 7 0 2374.91 2521.60 138.61 o 4 7 0 3953.62 4123.52 196.61 o 5 7 0 243.72 248.88 86.21 o 6 7 0 103.02 121.69 56.75 o 7 7 0 2.96 -15.95 42.29 o 8 7 0 64.65 117.65 46.62 o 9 7 0 423.89 346.19 50.85 o 10 7 0 34.35 84.74 51.99 o 0 8 0 10984.61 11037.70 291.07 o 1 8 0 6375.71 7032.50 446.32 o 2 8 0 9503.39 10177.91 350.69 o 3 8 0 1639.48 1841.59 124.64 o 4 8 0 3136.76 3361.52 162.45 o 5 8 0 3623.32 3657.28 293.42 o 6 8 0 591.27 588.41 125.84 o 7 8 0 4062.35 4020.60 236.38 o 8 8 0 1465.74 1413.85 113.51 o 9 8 0 418.10 428.14 65.02 o 10 8 0 106.18 79.36 37.93 o 1 9 0 10177.96 10553.98 1046.88 o 2 9 0 16338.21 17484.33 494.77 o 3 9 0 16757.06 15617.52 577.90 o 4 9 0 6990.89 6464.54 231.63 o 5 9 0 6550.55 5639.71 374.60 o 6 9 0 5939.39 5720.51 259.03 o 7 9 0 451.15 411.08 85.79 o 8 9 0 61.58 86.40 60.59 o 9 9 0 851.84 901.32 145.52 o 10 9 0 632.13 776.83 96.96 o 0 10 0 13048.67 12678.73 334.17 o 1 10 0 9137.34 9400.43 681.74 o 2 10 0 16294.56 17466.13 524.40 o 3 10 0 32.17 47.07 31.29 o 4 10 0 58.55 105.76 34.71 o 5 10 0 1234.31 1062.92 171.64 o 6 10 0 1808.81 1758.30 148.32 o 7 10 0 681.61 702.69 108.13 o 8 10 0 761.01 774.33 107.70 o 9 10 0 327.14 526.39 89.27 o 1 11 0 1970.87 2403.98 236.02 o 2 11 0 1253.09 1565.69 168.71 o 3 11 0 519.18 594.68 84.34 o 4 11 0 337.27 315.98 59.11 o 5 11 0 49.61 0.76 56.27 o 6 11 0 242.30 297.31 72.91 o 7 11 0 175.90 178.13 68.40 o 8 11 0 0.05 15.50 50.23 o 9 11 0 16.88 36.52 32.57 o 0 12 0 11033.78 12968.96 476.44 o 1 12 0 19552.98 21267.52 749.96 o 2 12 0 6238.78 6878.89 367.37 o 3 12 0 201.59 146.39 48.49 o 4 12 0 149.22 147.01 45.44 o 5 12 0 336.92 356.58 112.19 o 6 12 0 760.39 896.75 109.53 o 7 12 0 2989.21 3282.12 220.64 o 8 12 0 1652.00 1954.12 166.93 o 9 12 0 487.53 699.15 84.08 o 1 13 0 887.23 861.50 132.11 o 2 13 0 2243.99 1901.41 206.40 o 3 13 0 9628.77 9357.72 347.48 o 4 13 0 11607.47 11706.34 393.06 o 5 13 0 10791.17 10104.84 349.53 o 6 13 0 2501.04 2432.47 258.15 o 7 13 0 299.31 314.74 80.15 o 8 13 0 259.98 329.07 54.95 o 9 13 0 498.03 728.10 92.69 o 0 14 0 10573.42 10561.91 471.27 o 1 14 0 9121.44 9144.33 451.58 o 2 14 0 5093.16 4642.56 335.98 o 3 14 0 88.36 95.48 54.34 o 4 14 0 207.02 155.55 43.86 o 5 14 0 1651.92 1507.23 182.55 o 6 14 0 3260.78 3461.19 224.90 o 7 14 0 3300.68 3943.46 237.01 o 8 14 0 1346.92 1813.09 130.38 o 9 14 0 736.87 1241.97 196.11 o 1 15 0 338.53 320.24 65.81 o 2 15 0 2333.98 2104.61 238.02 o 3 15 0 3941.68 3678.89 199.59 o 4 15 0 330.25 249.70 33.65 o 5 15 0 546.21 538.25 93.96 o 6 15 0 109.69 101.55 46.45 o 7 15 0 540.46 630.24 83.11 o 8 15 0 105.82 163.36 53.15 o 9 15 0 117.41 156.17 38.39 o 0 16 0 4554.50 4611.20 337.76 o 1 16 0 1845.21 1810.58 150.27 o 2 16 0 401.38 291.79 93.24 o 3 16 0 38.06 101.32 58.58 o 4 16 0 6.13 39.26 24.85 o 5 16 0 275.14 274.02 45.39 o 6 16 0 65.25 91.60 49.22 o 7 16 0 41.36 110.55 56.73 o 8 16 0 785.54 970.20 93.14 o 9 16 0 82.81 109.94 32.55 o 1 17 0 3465.42 3356.56 213.90 o 2 17 0 11050.62 11064.80 586.88 o 3 17 0 10028.07 9404.55 263.39 o 4 17 0 8463.01 8189.57 193.56 o 5 17 0 4622.32 4518.92 152.58 o 6 17 0 438.57 497.09 83.43 o 7 17 0 466.80 661.18 86.42 o 8 17 0 422.47 462.84 66.49 o 0 18 0 11934.34 10403.39 543.36 o 1 18 0 10856.96 9267.12 365.07 o 2 18 0 4087.42 3691.46 352.05 o 3 18 0 600.55 622.56 47.14 o 4 18 0 346.09 307.89 46.07 o 5 18 0 2877.58 3068.87 128.05 o 6 18 0 4366.83 5190.22 232.40 o 7 18 0 3433.58 4108.46 226.11 o 8 18 0 1308.69 1727.95 114.80 o 1 19 0 779.17 709.06 58.69 o 2 19 0 210.53 190.59 32.38 o 3 19 0 1541.75 1293.67 80.31 o 4 19 0 4630.47 4767.79 153.82 o 5 19 0 2395.65 2731.54 170.23 o 6 19 0 473.52 599.08 88.78 o 7 19 0 290.32 300.45 97.21 o 8 19 0 24.37 8.11 33.80 o 0 20 0 17.90 -47.58 47.58 o 1 20 0 775.26 693.44 57.70 o 2 20 0 53.63 59.19 27.53 o 3 20 0 3020.47 2820.98 121.60 o 4 20 0 852.41 853.13 78.56 o 5 20 0 22.49 -25.14 44.40 o 6 20 0 182.15 228.02 54.38 o 7 20 0 0.88 12.92 32.15 o 8 20 0 94.07 130.79 41.72 o 1 21 0 68.06 81.27 26.85 o 2 21 0 369.75 353.36 44.79 o 3 21 0 3906.18 3818.26 122.03 o 4 21 0 2590.15 2644.66 156.51 o 5 21 0 797.87 849.26 94.89 o 6 21 0 31.40 23.38 40.83 o 7 21 0 1.70 -37.82 37.82 o 0 22 0 4582.46 3673.94 247.91 o 1 22 0 7486.49 6552.23 188.87 o 2 22 0 6035.22 5509.17 172.93 o 3 22 0 1595.99 1589.43 81.94 o 4 22 0 65.47 37.23 100.37 o 5 22 0 2117.30 2393.34 152.09 o 6 22 0 2091.53 2470.49 177.06 o 7 22 0 1305.60 1676.72 128.99 o 1 23 0 1468.67 1377.41 89.52 o 2 23 0 1965.23 1785.58 102.05 o 3 23 0 2689.75 2532.25 116.96 o 4 23 0 3938.56 4053.33 247.56 o 5 23 0 1417.83 1615.35 160.98 o 6 23 0 176.20 291.97 73.12 o 7 23 0 3.01 69.11 37.91 o 0 24 0 1351.83 1079.15 142.25 o 1 24 0 187.74 176.76 38.35 o 2 24 0 95.73 107.33 38.86 o 3 24 0 820.01 786.80 59.83 o 4 24 0 109.23 165.49 59.90 o 5 24 0 9.36 125.93 61.85 o 6 24 0 192.95 322.81 65.94 o 1 25 0 196.82 134.17 46.32 o 2 25 0 1658.49 1614.72 104.27 o 3 25 0 2437.48 2450.15 100.03 o 4 25 0 791.85 886.26 89.61 o 5 25 0 265.89 302.17 79.88 o 6 25 0 43.01 96.97 45.54 o 0 26 0 1866.32 1761.54 184.68 o 1 26 0 2082.96 1863.98 133.01 o 2 26 0 1346.84 1272.21 75.32 o 3 26 0 180.04 188.04 38.24 o 4 26 0 51.47 140.66 47.06 o 5 26 0 776.56 907.52 102.67 o 6 26 0 1070.07 1264.86 99.37 o 1 27 0 760.78 663.79 81.18 o 2 27 0 1267.82 1175.82 78.22 o 3 27 0 1447.31 1542.44 85.75 o 4 27 0 1615.63 1787.36 151.26 o 5 27 0 1051.94 1216.00 109.37 o 0 28 0 141.81 113.15 57.31 o 1 28 0 216.75 186.37 47.20 o 2 28 0 404.92 381.71 45.54 o 3 28 0 179.36 126.38 30.70 o 4 28 0 217.79 226.55 58.63 o 1 29 0 17.85 -21.47 31.51 o 2 29 0 277.35 277.23 46.93 o 3 29 0 36.27 18.15 27.52 o 0 30 0 1095.83 1065.63 125.94 o 1 30 0 958.27 844.44 73.74 o 2 30 0 516.29 496.05 78.41 o 3 30 0 56.93 184.83 54.84 o 1 31 0 309.31 246.65 54.58 o 2 31 0 1615.21 1802.34 124.93 o -11 1 1 179.12 234.70 38.17 o -10 1 1 126.60 87.39 43.21 o -9 1 1 656.74 721.10 108.25 o -8 1 1 91.64 125.57 66.08 o -7 1 1 256.05 202.50 49.18 o -6 1 1 988.07 920.89 105.82 o -5 1 1 393.91 360.52 58.52 o -4 1 1 37061.45 36929.63 455.85 o -3 1 1 60373.33 61111.71 619.18 o -2 1 1 12346.55 11776.34 140.75 o -1 1 1 2474.40 2787.21 74.70 o 0 1 1 288.60 487.99 19.17 o 1 1 1 827.99 1211.30 63.48 o 2 1 1 10864.07 11007.59 231.97 o 3 1 1 17175.30 16188.80 261.91 o 4 1 1 11437.02 11060.29 319.63 o 5 1 1 1483.56 1341.88 134.76 o 6 1 1 60.22 23.87 37.52 o 7 1 1 53.42 41.57 55.22 o 8 1 1 271.91 225.11 62.81 o 9 1 1 398.98 470.77 71.60 o 10 1 1 285.06 370.03 44.20 o -11 2 1 0.53 36.99 40.75 o -10 2 1 556.13 572.52 77.90 o -9 2 1 2465.66 2219.25 172.89 o -8 2 1 3963.08 3566.79 230.33 o -7 2 1 5654.23 4830.05 278.78 o -6 2 1 4857.11 4865.90 300.72 o -5 2 1 9783.69 10152.88 281.18 o -4 2 1 3131.00 3184.73 128.88 o -3 2 1 688.72 709.54 40.62 o -2 2 1 55461.39 60048.15 381.54 o -1 2 1 66098.41 75926.74 782.16 o 0 2 1 87078.16 99318.70 1713.39 o 1 2 1 9871.75 9874.43 198.75 o 2 2 1 17399.23 16412.88 328.95 o 3 2 1 400.60 435.68 44.66 o 4 2 1 8239.48 7907.20 273.24 o 5 2 1 2843.80 2625.93 185.69 o 6 2 1 4805.78 4140.00 166.05 o 7 2 1 3971.35 3792.19 219.84 o 8 2 1 2131.25 1936.51 155.46 o 9 2 1 425.20 534.27 75.23 o 10 2 1 2.57 -27.63 35.22 o -10 3 1 1138.72 1284.93 91.44 o -9 3 1 1162.54 1107.59 134.45 o -8 3 1 92.31 108.82 58.99 o -7 3 1 410.36 350.13 80.38 o -6 3 1 4106.12 4099.34 212.02 o -5 3 1 3461.30 2950.56 154.84 o -4 3 1 14419.14 14635.80 343.67 o -3 3 1 28093.47 27389.69 273.00 o -2 3 1 32695.52 33079.96 231.13 o -1 3 1 507.94 533.77 34.67 o 0 3 1 13716.62 15890.83 432.75 o 1 3 1 1506.38 1779.72 81.90 o 2 3 1 12160.53 10851.13 330.13 o 3 3 1 38499.96 36814.82 333.51 o 4 3 1 17315.01 15626.92 489.81 o 5 3 1 1401.07 999.19 120.44 o 6 3 1 864.49 865.01 100.70 o 7 3 1 142.27 125.89 79.20 o 8 3 1 980.57 973.91 112.68 o 9 3 1 945.81 1018.03 97.32 o 10 3 1 514.85 606.91 77.53 o -10 4 1 83.85 73.70 29.42 o -9 4 1 231.79 227.93 64.02 o -8 4 1 597.30 502.28 95.52 o -7 4 1 644.68 593.86 93.03 o -6 4 1 51.22 104.42 67.59 o -5 4 1 269.05 257.71 54.26 o -4 4 1 236.69 286.48 37.90 o -3 4 1 2679.94 2642.02 95.34 o -2 4 1 4023.71 4076.18 93.54 o -1 4 1 133.49 289.88 32.25 o 0 4 1 18674.36 21295.74 404.47 o 1 4 1 6317.60 6306.04 227.14 o 2 4 1 13638.12 12788.66 245.48 o 3 4 1 984.18 964.05 57.01 o 4 4 1 355.81 284.04 58.14 o 5 4 1 3332.27 3180.86 203.77 o 6 4 1 682.97 604.56 86.40 o 7 4 1 42.61 -5.12 60.83 o 8 4 1 530.81 466.32 61.76 o 9 4 1 251.26 271.60 55.87 o 10 4 1 9.76 -36.26 39.70 o -10 5 1 208.50 212.35 43.89 o -9 5 1 626.52 584.80 76.92 o -8 5 1 60.86 56.80 50.54 o -7 5 1 267.79 225.40 65.16 o -6 5 1 1269.78 1209.20 171.14 o -5 5 1 3447.89 3301.99 246.37 o -4 5 1 6887.31 6942.24 176.05 o -3 5 1 4245.51 4683.55 140.70 o -2 5 1 192.95 196.39 32.48 o -1 5 1 8233.74 10057.31 219.85 o 0 5 1 3694.64 4501.40 125.10 o 1 5 1 1949.18 1800.26 143.75 o 2 5 1 5017.00 4938.96 141.28 o 3 5 1 4804.18 4659.66 176.39 o 4 5 1 320.10 356.10 83.91 o 5 5 1 361.54 355.24 105.88 o 6 5 1 23.09 14.09 50.44 o 7 5 1 1147.81 1004.99 113.11 o 8 5 1 17.13 13.04 37.67 o 9 5 1 30.43 32.40 34.74 o -10 6 1 286.41 327.84 41.53 o -9 6 1 399.54 402.85 69.84 o -8 6 1 1796.54 1591.83 197.16 o -7 6 1 4559.51 3697.55 233.24 o -6 6 1 2117.33 2141.36 233.92 o -5 6 1 1509.11 1898.04 195.09 o -4 6 1 1960.07 2089.71 102.13 o -3 6 1 2625.50 2453.62 94.13 o -2 6 1 3549.75 4049.56 203.80 o -1 6 1 48375.50 59057.24 601.83 o 0 6 1 45815.77 51209.28 1094.38 o 1 6 1 15902.40 15102.49 415.90 o 2 6 1 1072.56 941.77 64.80 o 3 6 1 5560.61 5476.17 201.86 o 4 6 1 1295.37 1160.41 152.86 o 5 6 1 5013.90 4580.98 338.77 o 6 6 1 4648.73 3830.30 515.63 o 7 6 1 1742.61 1705.94 181.75 o 8 6 1 1933.06 1851.73 155.80 o 9 6 1 335.18 406.13 77.75 o -10 7 1 877.07 913.01 75.35 o -9 7 1 317.62 369.35 66.55 o -8 7 1 70.89 34.41 43.25 o -7 7 1 43.27 43.14 45.86 o -6 7 1 2122.57 1907.73 223.30 o -5 7 1 5428.13 4690.85 308.03 o -4 7 1 12701.12 12557.17 328.99 o -3 7 1 24304.81 25802.60 428.47 o -2 7 1 7836.30 8987.64 322.48 o -1 7 1 2404.89 2805.15 144.86 o 0 7 1 117.68 169.88 27.07 o 1 7 1 30723.23 30081.94 917.00 o 2 7 1 23808.25 23795.81 325.79 o 3 7 1 18741.33 16565.21 364.98 o 4 7 1 10572.05 9376.29 433.91 o 5 7 1 5189.10 4672.06 344.62 o 6 7 1 4685.06 3969.25 643.60 o 7 7 1 691.07 649.17 92.88 o 8 7 1 1595.97 1510.01 129.96 o 9 7 1 1061.53 1245.37 105.90 o -10 8 1 64.99 81.31 27.66 o -9 8 1 204.90 226.55 51.85 o -8 8 1 613.50 589.14 79.08 o -7 8 1 1574.77 1326.56 177.06 o -6 8 1 1619.82 1665.13 216.69 o -5 8 1 63.00 71.17 34.55 o -4 8 1 43.66 93.07 37.62 o -3 8 1 745.97 696.73 75.45 o -2 8 1 1288.06 1467.95 141.83 o -1 8 1 14196.77 15908.66 382.27 o 0 8 1 4396.08 4067.50 91.94 o 1 8 1 4259.79 4224.78 159.00 o 2 8 1 8784.65 8607.22 203.05 o 3 8 1 4.45 34.66 28.64 o 4 8 1 1333.51 1239.05 165.28 o 5 8 1 1622.49 1520.56 208.83 o 6 8 1 3619.86 3602.22 302.88 o 7 8 1 119.28 71.02 47.55 o 8 8 1 920.95 1104.61 146.45 o 9 8 1 152.75 193.25 51.94 o -10 9 1 2.00 19.88 36.25 o -9 9 1 130.70 150.09 38.86 o -8 9 1 48.37 -1.81 43.08 o -7 9 1 175.38 245.20 56.49 o -6 9 1 28.92 187.72 92.55 o -5 9 1 227.20 182.06 55.35 o -4 9 1 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