#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232460.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_2232460_Fobs loop_ _publ_author_name 'Meng, Qingguo' 'Cross, Ann M.' 'May, P. Stanley' 'Sykes, Andrew G.' 'Berry, Mary T.' _publ_section_title ; Di-\m-pivalato-\k^3^O,O':O';\k^3^O:O,O'-bis[(methanol-\kO)bis(2,2,6,6-tetramethylheptane-3,5-dionato)praseodymium(III)] ; _journal_coeditor_code SU2313 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1514 _journal_page_last m1515 _journal_volume 67 _journal_year 2011 _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 94.372 _cell_angle_gamma 90.000 _cell_length_a 12.6248 _cell_length_b 16.5113 _cell_length_c 15.5218 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file su2313Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07071 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.59 _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 42372.28 47786.02 1150.18 o 4 0 0 48298.40 51202.41 1202.99 o 6 0 0 29703.60 30225.38 734.31 o 8 0 0 12738.62 12979.91 300.82 o 10 0 0 3998.56 3775.15 262.45 o 12 0 0 4130.73 3997.79 209.72 o 14 0 0 58.75 8.54 60.31 o 1 1 0 39410.07 46240.27 1139.09 o 2 1 0 1301.12 1428.73 63.17 o 3 1 0 41859.70 44183.82 1228.21 o 4 1 0 1130.50 1042.93 49.18 o 5 1 0 30315.73 31316.06 478.30 o 6 1 0 4465.55 4137.92 87.86 o 7 1 0 11413.62 10705.01 176.42 o 8 1 0 9020.29 8840.15 164.45 o 9 1 0 4238.28 4185.30 105.05 o 10 1 0 7730.99 7642.66 168.34 o 11 1 0 2552.47 2534.93 136.34 o 12 1 0 2198.43 2106.16 106.92 o 13 1 0 232.24 164.25 48.54 o 14 1 0 1534.00 1399.79 96.02 o 0 2 0 6116.09 6843.50 283.70 o 1 2 0 3189.41 3638.80 59.64 o 2 2 0 6119.31 7051.16 174.04 o 3 2 0 5400.29 5989.01 121.67 o 4 2 0 5279.47 5602.96 147.59 o 5 2 0 9821.40 9172.12 189.12 o 6 2 0 512.32 645.29 51.30 o 7 2 0 12589.15 12472.35 225.66 o 8 2 0 206.78 68.42 25.94 o 9 2 0 5857.75 5655.54 188.49 o 10 2 0 641.88 564.89 60.41 o 11 2 0 14855.44 14315.25 331.13 o 12 2 0 124.57 89.69 50.65 o 13 2 0 5437.93 5190.15 180.17 o 14 2 0 2.94 34.85 43.96 o 1 3 0 88.86 95.51 7.72 o 2 3 0 2282.58 2439.07 56.32 o 3 3 0 6112.73 6615.68 137.71 o 4 3 0 17528.37 17431.52 292.81 o 5 3 0 2754.69 2398.46 63.74 o 6 3 0 8284.91 8654.48 164.85 o 7 3 0 3097.88 2833.49 74.36 o 8 3 0 7863.33 7712.47 147.68 o 9 3 0 1175.81 1004.17 63.05 o 10 3 0 2042.27 1754.73 77.68 o 11 3 0 373.68 327.39 73.91 o 12 3 0 4380.97 4353.52 134.86 o 13 3 0 428.76 571.01 71.49 o 14 3 0 1706.66 1545.55 99.97 o 0 4 0 42035.35 49943.79 1186.66 o 1 4 0 3267.48 3285.41 59.31 o 2 4 0 23897.34 25347.01 386.59 o 3 4 0 636.13 486.28 30.09 o 4 4 0 15939.75 15563.04 264.53 o 5 4 0 2101.82 2294.11 75.25 o 6 4 0 3787.73 3497.89 75.23 o 7 4 0 131.28 160.21 20.04 o 8 4 0 4384.15 4135.45 102.27 o 9 4 0 1120.78 1100.24 52.02 o 10 4 0 2137.96 2148.87 137.44 o 11 4 0 8.36 -44.80 27.22 o 12 4 0 236.52 122.86 34.93 o 13 4 0 144.07 45.68 33.89 o 14 4 0 47.08 13.46 44.86 o 1 5 0 9537.81 10062.47 160.51 o 2 5 0 959.97 1115.48 34.33 o 3 5 0 4933.60 4471.50 78.89 o 4 5 0 3534.22 3025.05 64.69 o 5 5 0 7354.05 8117.05 164.79 o 6 5 0 1281.27 1258.92 42.13 o 7 5 0 2855.21 2628.42 64.58 o 8 5 0 2401.29 2247.25 70.24 o 9 5 0 1701.15 1510.50 61.69 o 10 5 0 4628.72 4496.39 116.27 o 11 5 0 1082.12 1114.40 70.29 o 12 5 0 1739.45 1718.59 83.89 o 13 5 0 39.68 54.48 36.26 o 14 5 0 2687.55 2829.36 139.22 o 0 6 0 1654.14 1731.92 59.53 o 1 6 0 2.79 -4.43 6.48 o 2 6 0 640.14 623.95 23.27 o 3 6 0 4781.55 5028.87 89.16 o 4 6 0 1202.44 1503.73 42.28 o 5 6 0 6605.80 7058.29 155.16 o 6 6 0 709.27 715.86 39.79 o 7 6 0 3764.61 3414.28 89.82 o 8 6 0 608.66 661.32 59.23 o 9 6 0 8742.74 8357.55 182.57 o 10 6 0 40.44 4.31 24.72 o 11 6 0 5948.71 5737.62 161.73 o 12 6 0 0.21 57.71 36.31 o 13 6 0 5784.52 5936.99 174.84 o 14 6 0 16.48 83.23 44.56 o 1 7 0 9975.90 9765.57 159.89 o 2 7 0 53.14 75.87 12.79 o 3 7 0 21206.46 23105.09 359.39 o 4 7 0 7712.96 7574.34 130.47 o 5 7 0 7894.48 7949.11 150.64 o 6 7 0 610.48 512.22 39.91 o 7 7 0 4074.13 4258.94 106.91 o 8 7 0 825.53 810.68 48.64 o 9 7 0 2128.17 2060.36 75.52 o 10 7 0 1626.74 1435.20 73.39 o 11 7 0 1229.16 1219.42 66.20 o 12 7 0 754.27 656.86 60.29 o 13 7 0 83.36 111.30 39.39 o 14 7 0 955.60 1179.15 110.51 o 0 8 0 16146.91 16267.79 364.82 o 1 8 0 456.27 284.24 24.31 o 2 8 0 39363.95 42775.28 654.10 o 3 8 0 1756.52 1886.07 47.91 o 4 8 0 18076.76 18834.78 299.27 o 5 8 0 169.50 104.48 23.69 o 6 8 0 19552.98 19935.50 378.01 o 7 8 0 866.36 1052.23 71.49 o 8 8 0 9060.50 8881.70 192.69 o 9 8 0 99.23 106.17 28.91 o 10 8 0 1666.37 1604.34 78.12 o 11 8 0 7.90 -18.37 24.66 o 12 8 0 1336.26 1347.44 79.28 o 13 8 0 196.27 152.20 41.04 o 1 9 0 24663.80 25776.60 401.38 o 2 9 0 2460.17 2403.20 59.53 o 3 9 0 4546.38 4783.98 91.34 o 4 9 0 1620.10 1481.95 53.54 o 5 9 0 2939.26 2972.35 74.35 o 6 9 0 1553.62 1691.72 62.82 o 7 9 0 3709.23 3877.10 105.14 o 8 9 0 891.28 831.86 54.38 o 9 9 0 1846.14 1903.82 76.05 o 10 9 0 2250.69 2171.17 82.77 o 11 9 0 1226.95 1502.46 130.15 o 12 9 0 2711.85 2801.55 111.76 o 13 9 0 627.00 688.93 69.18 o 0 10 0 13.89 -0.85 12.94 o 1 10 0 433.86 436.24 25.16 o 2 10 0 1.67 -6.41 9.88 o 3 10 0 305.47 329.79 23.37 o 4 10 0 1788.38 1872.47 50.34 o 5 10 0 5405.04 5618.82 131.70 o 6 10 0 199.40 160.66 25.28 o 7 10 0 4621.40 4694.97 120.74 o 8 10 0 538.62 745.25 79.12 o 9 10 0 7551.61 7747.63 181.24 o 10 10 0 23.07 21.64 30.29 o 11 10 0 6490.96 6515.65 168.44 o 12 10 0 2.53 16.03 52.97 o 1 11 0 15597.35 15258.17 268.07 o 2 11 0 221.85 113.91 24.78 o 3 11 0 6552.97 7186.34 141.23 o 4 11 0 904.30 830.37 58.17 o 5 11 0 5887.51 6325.69 163.88 o 6 11 0 1478.58 1477.02 74.85 o 7 11 0 2913.08 2858.43 105.25 o 8 11 0 2225.73 2389.87 96.65 o 9 11 0 1513.11 1593.48 83.46 o 10 11 0 2841.64 3027.44 114.75 o 11 11 0 935.42 950.06 73.95 o 12 11 0 1256.10 1168.68 81.46 o 0 12 0 16600.20 15951.35 432.92 o 1 12 0 105.54 -17.62 22.32 o 2 12 0 12374.66 12136.03 241.91 o 3 12 0 275.61 125.41 45.41 o 4 12 0 6744.80 6647.67 168.87 o 5 12 0 8.18 -41.97 30.74 o 6 12 0 9696.36 10147.62 278.12 o 7 12 0 760.44 728.84 71.96 o 8 12 0 2757.96 3176.54 142.27 o 9 12 0 140.98 62.73 32.88 o 10 12 0 841.50 834.63 70.60 o 11 12 0 115.55 86.92 34.32 o 1 13 0 2210.48 1850.42 66.07 o 2 13 0 2802.83 2596.02 80.72 o 3 13 0 3308.70 3185.50 103.70 o 4 13 0 13.77 -21.91 25.52 o 5 13 0 1150.04 1118.44 77.98 o 6 13 0 1946.84 1982.92 102.12 o 7 13 0 1218.30 1366.96 96.27 o 8 13 0 3807.42 4030.62 198.94 o 9 13 0 1091.25 1145.50 89.29 o 10 13 0 1469.79 1669.35 104.68 o 11 13 0 877.37 1182.81 96.77 o 0 14 0 793.66 738.44 64.90 o 1 14 0 1409.63 1273.56 56.18 o 2 14 0 442.01 323.72 37.82 o 3 14 0 99.95 27.76 22.58 o 4 14 0 50.08 18.56 28.46 o 5 14 0 4773.46 4871.01 166.97 o 6 14 0 8.19 -60.05 30.02 o 7 14 0 1818.46 1866.50 104.66 o 8 14 0 345.33 301.81 54.56 o 9 14 0 2650.49 2768.61 132.24 o 10 14 0 112.41 53.59 41.47 o 1 15 0 5456.06 5074.83 127.93 o 2 15 0 31.96 -57.83 28.92 o 3 15 0 8191.66 8208.04 226.23 o 4 15 0 926.44 969.51 83.06 o 5 15 0 2793.66 2936.80 127.25 o 6 15 0 866.79 878.74 82.15 o 7 15 0 863.89 707.28 76.93 o 8 15 0 508.00 372.01 52.32 o 9 15 0 2335.11 2577.69 130.71 o 0 16 0 10029.23 9820.16 302.96 o 1 16 0 80.49 -20.26 29.44 o 2 16 0 12972.69 12133.34 285.53 o 3 16 0 2.79 -67.94 33.97 o 4 16 0 9972.48 10246.19 290.06 o 5 16 0 383.21 576.28 117.22 o 6 16 0 7484.10 8112.08 249.96 o 7 16 0 270.81 254.98 48.26 o 8 16 0 1235.77 1324.48 99.91 o 1 17 0 3283.78 3041.42 111.28 o 2 17 0 231.20 113.57 32.20 o 3 17 0 2397.49 2294.02 113.04 o 4 17 0 1403.24 1459.26 95.77 o 5 17 0 2167.08 2184.34 149.15 o 6 17 0 1823.04 2005.02 115.56 o 7 17 0 2399.73 2592.34 132.10 o 0 18 0 2.16 -14.90 42.28 o 1 18 0 423.96 240.83 35.46 o 2 18 0 1213.60 1226.65 75.39 o 3 18 0 1756.42 1831.01 103.86 o 4 18 0 269.96 203.69 44.41 o 5 18 0 1416.47 1453.16 101.88 o 6 18 0 410.55 381.94 59.21 o 1 19 0 3175.25 3151.53 143.68 o 2 19 0 217.14 68.33 80.01 o 3 19 0 3756.09 4062.80 161.06 o -15 0 1 6.26 -36.31 64.89 o -13 0 1 555.46 456.25 89.40 o -11 0 1 11040.85 11169.30 411.95 o -9 0 1 4870.52 4518.43 203.59 o -7 0 1 23628.63 23007.94 549.64 o -5 0 1 59186.60 61871.21 1320.28 o -3 0 1 30504.42 31793.10 845.83 o -1 0 1 151001.38 153806.63 7440.75 o 1 0 1 98723.66 126460.60 8563.37 o 3 0 1 41829.70 45215.95 1052.69 o 5 0 1 30055.19 30921.71 669.65 o 7 0 1 15073.09 14635.98 359.21 o 9 0 1 5287.93 5149.75 176.22 o 11 0 1 4527.20 4192.79 211.27 o 13 0 1 34.34 -15.15 54.57 o -15 1 1 2388.18 2502.20 128.94 o -14 1 1 238.20 102.63 47.22 o -13 1 1 1680.40 1596.73 97.56 o -12 1 1 2129.05 2176.74 111.11 o -11 1 1 5335.97 5108.44 147.50 o -10 1 1 2355.72 2195.46 74.93 o -9 1 1 5653.54 5521.91 127.06 o -8 1 1 4926.36 4552.83 97.49 o -7 1 1 1373.52 1240.40 103.41 o -6 1 1 19393.74 19296.00 325.90 o -5 1 1 575.89 670.80 72.73 o -4 1 1 17174.75 16682.68 398.06 o -3 1 1 5021.20 5467.20 170.67 o -2 1 1 32116.76 36471.86 1269.72 o -1 1 1 1635.53 1982.94 47.75 o 0 1 1 53960.38 59788.28 1775.93 o 1 1 1 1328.93 1416.36 60.17 o 2 1 1 22992.32 25632.58 1112.66 o 3 1 1 17475.63 18892.28 410.58 o 4 1 1 22978.81 24196.00 371.21 o 5 1 1 6581.45 6318.80 107.56 o 6 1 1 18754.15 18386.11 289.34 o 7 1 1 8777.02 8270.90 140.79 o 8 1 1 1448.30 1470.24 45.34 o 9 1 1 9065.68 9025.19 220.01 o 10 1 1 682.84 655.64 56.59 o 11 1 1 4682.85 4390.55 154.68 o 12 1 1 501.30 434.89 58.81 o 13 1 1 1681.35 1753.45 104.73 o 14 1 1 3.99 -15.66 41.24 o -14 2 1 3534.50 3666.17 150.55 o -13 2 1 251.61 337.17 64.35 o -12 2 1 5748.88 5762.19 194.14 o -11 2 1 0.01 -60.79 44.38 o -10 2 1 9879.56 9211.25 219.70 o -9 2 1 498.27 459.70 55.59 o -8 2 1 8733.59 8464.05 159.52 o -7 2 1 9.66 -4.61 26.59 o -6 2 1 3457.41 3488.54 74.95 o -5 2 1 82.29 89.96 21.29 o -4 2 1 8.52 8.21 9.07 o -3 2 1 148.69 150.49 14.27 o -2 2 1 40848.00 46114.25 747.96 o -1 2 1 3073.18 3628.27 108.15 o 0 2 1 330.61 365.43 14.86 o 1 2 1 73.97 67.58 8.41 o 2 2 1 20.45 -10.43 9.09 o 3 2 1 557.65 596.11 22.76 o 4 2 1 20014.71 20237.79 427.31 o 5 2 1 28.78 29.71 7.59 o 6 2 1 24205.46 23412.67 364.30 o 7 2 1 371.30 341.70 27.42 o 8 2 1 11313.04 10661.23 194.23 o 9 2 1 1.87 -29.92 16.44 o 10 2 1 9734.17 9637.10 228.31 o 11 2 1 0.00 -24.52 37.56 o 12 2 1 5168.28 4693.99 164.09 o 13 2 1 2.36 33.59 40.23 o 14 2 1 3795.64 3747.36 151.23 o -14 3 1 452.20 449.86 75.37 o -13 3 1 3740.60 3821.04 149.57 o -12 3 1 514.00 624.81 113.47 o -11 3 1 6483.68 5956.50 174.63 o -10 3 1 1127.30 925.77 61.89 o -9 3 1 3521.11 3416.94 86.27 o -8 3 1 4706.90 4792.17 102.00 o -7 3 1 1816.87 1738.95 50.06 o -6 3 1 7458.72 7425.40 138.07 o -5 3 1 15413.27 14827.92 253.84 o -4 3 1 9913.23 10383.06 180.52 o -3 3 1 916.18 839.36 25.20 o -2 3 1 31175.80 35379.85 534.46 o -1 3 1 1.21 51.12 14.66 o 0 3 1 7405.35 8700.11 163.59 o 1 3 1 1247.58 1174.78 39.87 o 2 3 1 23151.89 25436.87 633.17 o 3 3 1 796.57 617.04 22.83 o 4 3 1 3741.07 3769.32 83.79 o 5 3 1 11901.12 13230.91 228.14 o 6 3 1 1240.41 1017.26 41.51 o 7 3 1 2570.62 2217.10 68.88 o 8 3 1 1536.62 1494.16 61.22 o 9 3 1 1363.87 1192.36 67.50 o 10 3 1 54.66 16.29 27.47 o 11 3 1 6331.14 5918.50 174.63 o 12 3 1 648.25 814.27 65.28 o 13 3 1 2212.68 2101.06 107.65 o 14 3 1 11.53 21.71 42.44 o -14 4 1 31.95 -55.24 39.56 o -13 4 1 108.20 122.58 36.91 o -12 4 1 158.62 73.23 32.80 o -11 4 1 3088.98 3087.90 107.27 o -10 4 1 29.12 -18.12 26.35 o -9 4 1 8197.48 8096.37 220.81 o -8 4 1 30.29 2.39 18.57 o -7 4 1 11932.79 11580.35 207.81 o -6 4 1 1001.40 1030.70 42.92 o -5 4 1 19075.85 18093.72 307.20 o -4 4 1 21.74 -17.75 10.59 o -3 4 1 31840.18 33437.34 615.18 o -2 4 1 1073.02 1003.83 35.22 o -1 4 1 21189.73 23463.51 503.69 o 0 4 1 1962.03 2001.23 57.42 o 1 4 1 28659.79 32399.31 630.28 o 2 4 1 1742.94 1978.45 39.71 o 3 4 1 9236.27 9161.51 173.70 o 4 4 1 298.57 332.33 21.03 o 5 4 1 7193.04 6262.47 132.13 o 6 4 1 1826.91 1682.41 46.39 o 7 4 1 5126.10 5254.95 108.25 o 8 4 1 579.63 524.31 38.12 o 9 4 1 2504.28 2377.03 74.94 o 10 4 1 393.62 309.29 35.41 o 11 4 1 84.97 26.92 29.46 o 12 4 1 209.32 84.29 34.30 o 13 4 1 36.94 4.40 40.30 o 14 4 1 30.32 -52.05 41.80 o -14 5 1 14.16 97.41 49.17 o -13 5 1 3571.70 3451.43 141.26 o -12 5 1 1639.69 1615.26 81.85 o -11 5 1 3010.22 2954.24 105.45 o -10 5 1 1643.62 1667.67 69.48 o -9 5 1 2575.50 2329.97 79.47 o -8 5 1 4132.39 3773.46 97.85 o -7 5 1 293.16 167.55 25.78 o -6 5 1 13532.10 14495.62 253.20 o -5 5 1 1648.81 1669.62 55.60 o -4 5 1 13571.50 12900.00 206.31 o -3 5 1 2126.92 2209.93 45.69 o -2 5 1 11747.27 12180.12 192.44 o -1 5 1 1255.66 1537.33 37.73 o 0 5 1 18346.90 19215.81 324.42 o 1 5 1 41.30 10.10 6.66 o 2 5 1 13761.51 14241.84 222.36 o 3 5 1 6560.20 6650.81 121.26 o 4 5 1 3936.01 4166.08 108.10 o 5 5 1 9000.02 10268.10 202.21 o 6 5 1 7516.46 7392.48 163.19 o 7 5 1 4256.46 4055.21 99.54 o 8 5 1 34.72 29.80 18.11 o 9 5 1 4437.35 4129.46 106.94 o 10 5 1 4.22 3.04 20.96 o 11 5 1 4239.96 4154.18 128.92 o 12 5 1 106.45 109.03 35.02 o 13 5 1 3840.61 4018.46 134.23 o 14 5 1 209.79 197.62 52.36 o -14 6 1 4148.35 4656.32 153.19 o -13 6 1 9.60 42.23 41.07 o -12 6 1 2910.16 2723.04 105.41 o -11 6 1 28.00 -12.32 33.92 o -10 6 1 6555.32 6302.30 150.41 o -9 6 1 327.48 294.00 65.32 o -8 6 1 3987.44 3800.95 100.54 o -7 6 1 139.83 50.10 18.18 o -6 6 1 5788.48 5862.61 116.74 o -5 6 1 889.96 855.78 52.28 o -4 6 1 5788.54 5659.79 100.30 o -3 6 1 222.75 217.35 16.97 o -2 6 1 2449.53 2693.71 53.62 o -1 6 1 294.35 332.32 18.12 o 0 6 1 14.36 -8.98 7.93 o 1 6 1 573.98 714.94 25.27 o 2 6 1 4884.17 4890.66 86.37 o 3 6 1 897.71 1068.43 30.27 o 4 6 1 21380.50 23154.27 388.11 o 5 6 1 1343.51 1264.41 83.57 o 6 6 1 14704.31 14548.32 280.38 o 7 6 1 36.59 -9.32 15.64 o 8 6 1 6860.09 6677.22 149.53 o 9 6 1 826.01 985.88 73.00 o 10 6 1 6282.84 6280.76 150.04 o 11 6 1 187.31 182.90 40.35 o 12 6 1 6237.51 5987.93 170.75 o 13 6 1 54.63 73.78 38.45 o 14 6 1 5037.63 5504.13 196.03 o -14 7 1 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