#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/08/2010838.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_2010838_Fobs loop_ _publ_author_name 'Roh, Soo-Gyun' 'Jeong, Jong Hwa' _publ_section_title ; Di-\m-acetato-O:O'-di-\m-acetato-O,O':O'-bis{[(cyclopentadienyl)tris(dimethylphosphito-P)cobalt-O,O',O'']neodymium(III)} ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e120 _journal_page_last e121 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.541 _cell_angle_gamma 90.000 _cell_length_a 14.0685 _cell_length_b 11.9199 _cell_length_c 15.7428 _exptl_crystal_F_000 1420.00 _reflns_d_resolution_high 0.8114 _[local]_cod_data_source_file qa0226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ndac2 in p21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.85 _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' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 0 841.19 843.97 23.84 o 4 0 0 467.54 566.39 15.62 o 6 0 0 36336.64 44206.00 690.18 o 8 0 0 878.58 912.05 29.74 o 10 0 0 19341.75 16263.91 180.01 o 12 0 0 17.05 40.97 20.17 o 14 0 0 347.21 124.57 22.72 o 16 0 0 4958.68 5191.73 115.90 o 1 1 0 87223.52 77122.95 437.58 o 2 1 0 242.22 356.27 11.77 o 3 1 0 20275.25 24057.28 376.77 o 4 1 0 2214.66 2605.58 56.97 o 5 1 0 19069.74 20063.40 130.19 o 6 1 0 999.52 1400.40 39.31 o 7 1 0 15726.19 15396.66 138.49 o 8 1 0 6.23 40.97 41.81 o 9 1 0 18463.42 22259.26 191.00 o 11 1 0 3432.78 3828.83 83.28 o 12 1 0 15.34 33.00 20.18 o 13 1 0 468.78 698.29 26.02 o 14 1 0 188.17 93.77 23.52 o 15 1 0 931.82 1045.48 35.03 o 16 1 0 19.64 62.07 25.86 o 17 1 0 3498.15 3023.24 84.83 o 0 2 0 136885.19 110903.95 655.91 o 1 2 0 1564.30 1963.86 36.37 o 2 2 0 1558.19 1656.86 42.76 o 3 2 0 6237.19 6600.75 85.34 o 4 2 0 2525.67 2037.27 59.27 o 5 2 0 417.68 614.24 17.90 o 6 2 0 58556.96 65979.90 876.92 o 7 2 0 892.56 912.05 27.76 o 8 2 0 5916.73 5168.10 101.47 o 9 2 0 798.08 574.23 20.45 o 10 2 0 12629.74 13012.25 168.50 o 11 2 0 133.38 337.92 24.74 o 12 2 0 66.95 135.80 23.33 o 13 2 0 487.78 414.22 24.05 o 14 2 0 174.94 128.26 23.79 o 16 2 0 4411.45 4353.46 110.46 o 1 3 0 11922.72 11699.14 85.21 o 2 3 0 578.64 462.30 12.70 o 3 3 0 5051.16 5552.58 73.38 o 4 3 0 290.65 190.08 12.22 o 5 3 0 7231.93 5650.85 98.70 o 6 3 0 1975.47 1849.21 52.23 o 7 3 0 9029.91 11416.81 133.28 o 8 3 0 173.00 62.07 52.50 o 9 3 0 9373.35 10355.39 146.98 o 10 3 0 1317.92 1268.54 35.07 o 11 3 0 3974.00 3433.36 84.63 o 13 3 0 567.84 469.39 25.60 o 15 3 0 1175.98 1268.54 39.75 o 0 4 0 42144.20 44206.00 600.46 o 1 4 0 1908.46 2296.93 55.06 o 2 4 0 789.82 1143.19 33.30 o 3 4 0 2591.02 2157.52 57.94 o 4 4 0 37607.62 38921.70 647.62 o 5 4 0 278.26 314.22 14.55 o 6 4 0 26106.11 26563.26 208.65 o 7 4 0 2024.42 2758.56 68.96 o 8 4 0 6550.91 6078.13 122.84 o 9 4 0 22.31 45.28 60.53 o 10 4 0 5687.81 6870.14 146.93 o 11 4 0 733.32 843.97 27.66 o 12 4 0 21.72 59.51 22.28 o 13 4 0 626.67 638.89 27.38 o 14 4 0 14.60 72.84 72.84 o 15 4 0 3.48 31.14 24.36 o 16 4 0 3279.07 3150.90 101.34 o 1 5 0 28764.74 31131.49 167.97 o 2 5 0 101.39 103.55 11.36 o 3 5 0 11097.59 12056.89 118.95 o 4 5 0 5249.93 5824.90 92.70 o 5 5 0 1222.18 1551.69 47.84 o 6 5 0 5089.58 4245.84 96.25 o 7 5 0 5408.13 6206.77 124.14 o 8 5 0 168.75 132.00 26.78 o 9 5 0 7066.77 7425.09 152.74 o 11 5 0 2159.01 2096.97 66.14 o 12 5 0 585.44 733.42 28.45 o 13 5 0 512.48 320.06 28.19 o 14 5 0 1281.31 1280.25 41.11 o 15 5 0 788.24 882.55 35.11 o 16 5 0 118.34 128.26 31.97 o 0 6 0 56658.27 54856.85 830.35 o 1 6 0 1298.82 1710.74 43.45 o 2 6 0 2112.77 2249.98 66.95 o 3 6 0 9894.76 10388.82 120.45 o 4 6 0 2542.61 3262.43 82.50 o 5 6 0 1476.52 1551.69 53.02 o 6 6 0 17821.49 17893.62 175.64 o 7 6 0 430.53 441.37 21.38 o 8 6 0 3516.36 4181.92 87.03 o 9 6 0 18.73 19.64 95.49 o 10 6 0 5980.43 6389.12 170.55 o 11 6 0 227.28 62.07 76.55 o 12 6 0 37.55 31.14 73.76 o 13 6 0 2302.30 2188.13 62.96 o 14 6 0 29.28 31.14 67.14 o 15 6 0 121.49 59.51 80.27 o 1 7 0 15432.42 17197.94 159.28 o 2 7 0 3685.52 3318.92 83.21 o 3 7 0 101.55 285.80 16.65 o 4 7 0 3461.84 3132.50 90.03 o 5 7 0 4749.68 5191.73 111.17 o 6 7 0 1441.91 1697.19 51.39 o 7 7 0 5794.98 5406.78 125.51 o 9 7 0 8037.35 7855.44 157.11 o 10 7 0 501.58 606.13 30.71 o 11 7 0 1582.48 1793.17 52.82 o 12 7 0 555.15 574.23 34.61 o 13 7 0 343.40 356.27 34.70 o 14 7 0 1447.25 1143.19 38.85 o 15 7 0 482.43 558.61 36.46 o 0 8 0 59612.16 54319.98 290.73 o 2 8 0 38.38 151.53 17.78 o 3 8 0 9786.70 11381.77 150.59 o 4 8 0 6.60 40.97 17.65 o 5 8 0 307.69 185.58 20.57 o 6 8 0 4846.75 5358.62 129.76 o 7 8 0 1067.18 962.29 29.53 o 8 8 0 1693.56 1920.46 58.98 o 9 8 0 594.38 638.89 26.55 o 10 8 0 5749.74 5286.77 145.60 o 11 8 0 897.82 760.33 31.68 o 12 8 0 117.84 100.24 95.31 o 13 8 0 688.79 672.51 41.71 o 14 8 0 161.32 117.35 36.27 o 1 9 0 10731.28 10931.05 154.44 o 2 9 0 5103.78 4118.48 113.76 o 3 9 0 1179.42 1056.12 30.94 o 4 9 0 1873.29 1877.55 56.90 o 5 9 0 998.43 1154.31 37.92 o 6 9 0 1966.98 2440.71 76.22 o 7 9 0 2810.47 2522.47 75.84 o 9 9 0 2459.49 2741.35 84.22 o 10 9 0 1269.39 1564.65 42.85 o 11 9 0 1287.02 1388.14 41.58 o 12 9 0 607.39 550.88 33.90 o 13 9 0 99.89 135.80 34.43 o 0 10 0 9661.22 10523.08 161.63 o 1 10 0 262.92 285.80 22.75 o 2 10 0 1924.26 1821.08 49.03 o 3 10 0 3915.21 4462.43 122.80 o 4 10 0 1196.94 1034.89 27.46 o 5 10 0 2718.31 2081.96 61.41 o 6 10 0 5982.62 5749.99 141.88 o 7 10 0 2115.41 2037.27 62.23 o 8 10 0 1294.04 1268.54 36.24 o 9 10 0 705.86 664.02 28.76 o 10 10 0 3407.39 3095.87 94.98 o 11 10 0 1046.83 1045.48 35.03 o 12 10 0 27.02 43.10 72.41 o 1 11 0 3007.34 2344.37 73.11 o 2 11 0 1575.25 1670.25 57.69 o 3 11 0 3055.48 3648.20 87.24 o 4 11 0 2067.76 1724.34 51.80 o 5 11 0 246.77 337.92 24.14 o 6 11 0 2117.46 2127.14 65.10 o 7 11 0 2928.21 3005.22 91.78 o 8 11 0 172.64 132.00 27.53 o 9 11 0 1565.81 1630.25 37.11 o 10 11 0 884.69 843.97 33.38 o 11 11 0 703.39 655.59 33.62 o 0 12 0 3777.96 3727.94 88.19 o 1 12 0 410.40 606.13 25.05 o 2 12 0 346.52 320.06 23.49 o 3 12 0 3677.98 3828.83 93.44 o 4 12 0 1431.83 1199.36 42.06 o 5 12 0 998.77 1077.56 29.09 o 6 12 0 2898.48 2758.56 89.65 o 7 12 0 1092.76 1003.45 34.32 o 8 12 0 1057.49 1003.45 33.28 o 9 12 0 284.86 258.72 30.10 o 1 13 0 947.71 912.05 28.75 o 2 13 0 262.42 407.56 26.51 o 3 13 0 422.97 455.27 28.02 o 4 13 0 1967.34 1724.34 47.71 o 5 13 0 34.38 33.00 62.98 o 6 13 0 1228.89 1176.73 37.16 o 7 13 0 1221.96 982.77 33.96 o 0 14 0 1961.26 1978.43 58.40 o 2 14 0 184.27 75.67 73.10 o 3 14 0 2894.75 3023.24 95.66 o 4 14 0 51.57 113.82 26.97 o 5 14 0 458.98 582.13 30.89 o -14 0 1 216.18 320.06 24.08 o -12 0 1 14231.66 14238.09 191.93 o -10 0 1 4078.38 5479.44 116.64 o -8 0 1 10099.93 8538.86 115.27 o -6 0 1 6229.39 6129.42 82.24 o -4 0 1 34446.86 35071.49 497.95 o -2 0 1 180654.53 140408.95 688.82 o 0 0 1 250.06 375.13 7.64 o 2 0 1 15101.39 16558.27 270.34 o 4 0 1 26484.06 28137.45 473.55 o 6 0 1 19126.68 21820.66 150.32 o 8 0 1 22103.82 25138.37 187.37 o 10 0 1 1630.38 1222.20 34.43 o 12 0 1 2190.79 2969.33 80.49 o 14 0 1 3999.46 4097.44 96.66 o 16 0 1 2403.09 2296.93 73.94 o -17 1 1 2734.66 2538.98 71.12 o -16 1 1 85.57 113.82 26.62 o -15 1 1 201.24 163.90 26.06 o -14 1 1 18.02 67.35 21.55 o -13 1 1 1852.61 2127.14 62.07 o -12 1 1 676.82 672.51 26.39 o -11 1 1 14972.81 13580.00 179.79 o -9 1 1 3052.36 3414.15 95.90 o -8 1 1 34.85 45.28 42.85 o -7 1 1 6529.98 8599.63 109.59 o -6 1 1 302.55 181.14 11.49 o -5 1 1 9080.16 11346.77 101.40 o -4 1 1 1616.60 1280.25 34.06 o -3 1 1 13035.24 14791.74 299.43 o -2 1 1 91.94 59.51 7.09 o -1 1 1 211465.45 154523.30 709.71 o 0 1 1 4.05 25.07 2.67 o 1 1 1 16905.48 17762.13 262.49 o 2 1 1 205.74 248.27 9.31 o 3 1 1 13760.96 16812.69 106.41 o 4 1 1 2243.08 2424.52 59.80 o 5 1 1 43512.43 50120.07 712.85 o 6 1 1 686.36 724.55 19.44 o 7 1 1 13295.14 13087.25 131.44 o 8 1 1 98.91 139.65 15.13 o 9 1 1 4553.78 3687.96 97.68 o 10 1 1 59.60 70.07 59.08 o 11 1 1 1177.53 921.99 25.92 o 12 1 1 68.98 120.93 22.38 o 13 1 1 4637.70 4097.44 92.45 o 14 1 1 439.98 297.00 25.46 o 15 1 1 3958.95 4139.57 101.38 o 16 1 1 34.41 18.21 89.25 o -17 2 1 102.23 2.69 160.03 o -14 2 1 71.19 135.80 23.72 o -13 2 1 566.21 427.68 25.80 o -12 2 1 12890.07 12456.64 183.19 o -11 2 1 654.30 681.05 26.56 o -10 2 1 5936.03 6761.74 132.27 o -9 2 1 273.66 159.72 18.25 o -8 2 1 9306.95 9441.18 124.39 o -7 2 1 409.53 264.03 14.94 o -6 2 1 702.46 1176.73 32.66 o -5 2 1 328.68 274.81 11.43 o -4 2 1 3679.49 3150.90 60.81 o -3 2 1 5319.00 6052.57 84.28 o -2 2 1 11501.66 12677.43 85.01 o -1 2 1 242.98 253.47 7.84 o 0 2 1 10666.60 10659.53 237.23 o 1 2 1 160.90 343.99 9.13 o 2 2 1 14874.04 18069.69 105.90 o 3 2 1 1761.53 1963.86 48.01 o 4 2 1 59017.84 59566.88 785.15 o 5 2 1 1815.42 1765.48 45.52 o 6 2 1 14771.85 18469.01 151.68 o 7 2 1 8.10 0.67 19.04 o 8 2 1 22788.92 25714.14 200.03 o 10 2 1 571.40 689.64 23.28 o 11 2 1 295.42 462.30 25.41 o 12 2 1 2450.76 2951.47 82.03 o 13 2 1 171.61 238.03 24.31 o 14 2 1 4679.65 4418.68 102.56 o 15 2 1 305.68 331.92 29.90 o 16 2 1 1569.47 1630.25 50.37 o -16 3 1 24.68 47.52 70.83 o -14 3 1 124.24 22.66 69.05 o -13 3 1 712.40 806.26 27.03 o -12 3 1 1101.06 1327.67 38.28 o -11 3 1 7795.75 8060.42 153.25 o -10 3 1 9.98 72.84 64.72 o -9 3 1 5926.88 5577.07 117.67 o -8 3 1 598.45 778.54 22.90 o -7 3 1 5129.28 4981.04 94.99 o -6 3 1 87.99 120.93 13.72 o -5 3 1 21956.18 19417.72 146.38 o -4 3 1 11987.26 12862.90 111.69 o -3 3 1 5092.31 5430.95 72.57 o -2 3 1 413.81 476.53 12.18 o -1 3 1 80527.18 81467.06 721.44 o 0 3 1 67.30 190.11 7.36 o 1 3 1 14999.08 14791.74 95.82 o 2 3 1 136.88 106.92 11.20 o 3 3 1 3312.11 3095.87 63.93 o 4 3 1 1358.31 1388.14 44.03 o 5 3 1 85962.35 88450.30 1142.24 o 6 3 1 1044.67 1487.71 43.05 o 7 3 1 9748.72 8844.88 126.58 o 8 3 1 1081.01 1292.03 40.12 o 9 3 1 1809.58 2081.96 65.90 o 11 3 1 573.10 582.13 26.14 o 13 3 1 3413.11 3549.74 89.97 o 14 3 1 397.31 297.00 27.15 o 15 3 1 4294.34 4076.45 106.89 o 16 3 1 5.58 33.00 25.08 o -15 4 1 606.69 598.07 31.31 o -14 4 1 208.16 218.21 25.70 o -13 4 1 44.14 67.35 68.43 o -12 4 1 9165.54 8660.62 164.96 o -11 4 1 162.56 139.65 25.21 o -10 4 1 4375.31 4462.43 122.80 o -9 4 1 72.70 34.91 55.09 o -8 4 1 7566.37 9537.11 137.85 o -7 4 1 1404.99 1268.54 35.07 o -6 4 1 4959.65 6468.08 102.96 o -5 4 1 254.19 476.53 15.05 o -4 4 1 223.58 308.43 12.11 o -3 4 1 343.54 233.00 11.52 o -2 4 1 15675.54 15642.02 114.95 o -1 4 1 1490.84 1487.71 35.45 o 0 4 1 27917.42 27317.66 337.60 o 1 4 1 53.66 22.66 27.66 o 2 4 1 22449.91 26083.94 148.45 o 3 4 1 2092.64 1821.08 39.22 o 4 4 1 40468.39 45107.78 725.07 o 5 4 1 2863.45 2572.17 56.60 o 6 4 1 12233.76 13695.00 165.19 o 7 4 1 1784.31 2037.27 56.30 o 8 4 1 16428.72 16983.37 196.78 o 9 4 1 548.38 264.03 24.00 o 10 4 1 210.48 172.41 25.86 o 11 4 1 474.79 614.24 27.66 o 12 4 1 1150.38 962.29 28.51 o 13 4 1 62.61 124.57 25.28 o 14 4 1 4112.79 4203.17 104.28 o 15 4 1 5.47 90.62 78.12 o 16 4 1 1114.49 1222.20 41.31 o -16 5 1 444.68 434.50 33.53 o -15 5 1 39.63 47.52 26.25 o -14 5 1 498.15 498.27 30.04 o -13 5 1 471.68 462.30 27.53 o -12 5 1 26.95 6.06 19.86 o -11 5 1 8118.14 9219.23 167.05 o -10 5 1 53.49 103.55 24.72 o -9 5 1 4713.39 4528.46 123.70 o -8 5 1 123.70 72.84 78.73 o -7 5 1 1774.20 1538.79 46.36 o -6 5 1 2777.59 3300.04 88.63 o -5 5 1 16209.48 16347.75 151.10 o -4 5 1 1861.26 1538.79 45.07 o -3 5 1 1997.57 1949.34 43.48 o -2 5 1 2425.22 2218.95 61.85 o -1 5 1 64415.06 63557.29 819.29 o 0 5 1 4.31 58.50 7.08 o 1 5 1 16045.73 14474.08 118.48 o 2 5 1 14895.70 16940.62 132.45 o 3 5 1 7459.23 9698.07 106.68 o 5 5 1 44765.82 46159.62 246.84 o 7 5 1 11923.09 12825.70 174.73 o 8 5 1 223.87 132.00 26.78 o 9 5 1 2656.60 2880.57 89.85 o 10 5 1 2774.33 2915.91 92.17 o 11 5 1 208.97 238.03 26.84 o 12 5 1 1200.59 1132.12 30.93 o 13 5 1 821.91 787.73 31.32 o 14 5 1 140.10 110.34 29.31 o 15 5 1 3314.67 3095.87 84.02 o -15 6 1 1637.26 1656.86 44.09 o -14 6 1 92.02 93.77 82.01 o -13 6 1 34.42 75.67 25.41 o -12 6 1 7063.20 7144.92 169.26 o -11 6 1 154.72 176.75 25.75 o -10 6 1 4179.59 3668.05 95.43 o -9 6 1 3.09 62.07 24.05 o -8 6 1 6086.34 6415.38 128.83 o -7 6 1 3841.68 3300.04 73.54 o -6 6 1 845.08 751.30 24.29 o -5 6 1 3757.20 4572.75 99.89 o -4 6 1 7735.49 7284.33 109.26 o -3 6 1 4.73 10.78 41.34 o -2 6 1 34430.41 37382.95 209.45 o -1 6 1 2427.97 2312.69 67.88 o 0 6 1 12354.07 13602.15 95.70 o 1 6 1 3397.98 3972.33 78.62 o 2 6 1 1193.23 1110.13 32.81 o 3 6 1 2209.46 1538.79 46.36 o 4 6 1 15422.88 17154.92 154.78 o 5 6 1 1182.95 1863.35 56.68 o 6 6 1 3495.68 3337.86 98.62 o 7 6 1 297.82 350.10 22.73 o 8 6 1 11470.29 11805.89 181.90 o 11 6 1 2376.77 2506.01 77.23 o 12 6 1 305.72 320.06 29.95 o 13 6 1 135.54 128.26 28.25 o 14 6 1 2588.40 2588.85 83.51 o 15 6 1 338.42 368.77 34.67 o -14 7 1 384.71 291.37 31.94 o -13 7 1 584.47 505.62 33.22 o -12 7 1 116.74 110.34 28.96 o -11 7 1 7100.54 6979.41 189.23 o -9 7 1 1856.05 2127.14 62.07 o -8 7 1 1041.09 982.77 30.87 o -7 7 1 3994.96 4013.82 116.46 o -6 7 1 2591.58 2880.57 72.23 o -5 7 1 1732.31 2312.69 63.15 o -4 7 1 6410.92 6788.76 119.01 o -3 7 1 6920.30 6654.20 109.79 o -2 7 1 3827.93 3530.21 87.77 o -1 7 1 31196.42 27426.18 195.71 o 0 7 1 1134.06 996.00 36.30 o 1 7 1 3208.73 2588.85 76.83 o 2 7 1 7292.69 8630.10 118.93 o 3 7 1 273.52 233.00 16.03 o 4 7 1 75.32 117.35 16.71 o 5 7 1 13848.51 14712.00 167.23 o 6 7 1 1331.56 1143.19 38.85 o 7 7 1 6266.18 7117.20 141.24 o 8 7 1 583.03 543.20 27.54 o 9 7 1 2548.95 2456.95 69.97 o 10 7 1 1761.96 1590.73 43.20 o 11 7 1 841.96 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