#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231405.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_2231405_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Astete, Alan' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate ; _journal_coeditor_code BT5580 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1191 _journal_page_last m1192 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.234 _cell_angle_beta 107.521 _cell_angle_gamma 106.587 _cell_length_a 8.6441 _cell_length_b 11.1173 _cell_length_c 13.3944 _exptl_crystal_F_000 586.00 _reflns_d_resolution_high 0.7505 _[local]_cod_data_source_file bt5580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nd-Crot-dpa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.16 _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' 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 4085.46 4352.29 21.44 o 2 0 0 314.45 360.55 6.58 o 3 0 0 4098.14 4396.19 33.08 o 4 0 0 10832.80 11154.69 49.22 o 5 0 0 1028.95 1027.87 12.02 o 6 0 0 4120.72 4444.08 45.55 o 7 0 0 534.61 523.76 26.60 o 8 0 0 1534.29 1537.71 30.16 o 9 0 0 105.69 96.96 14.43 o -10 1 0 743.52 748.40 35.31 o -9 1 0 114.88 106.07 15.43 o -8 1 0 2769.90 2960.72 52.77 o -7 1 0 178.00 158.53 13.57 o -6 1 0 6016.99 6141.80 42.79 o -5 1 0 1821.09 1852.30 19.27 o -4 1 0 6187.05 6605.18 38.67 o -3 1 0 15.86 10.54 1.82 o -2 1 0 10159.05 11147.97 50.18 o -1 1 0 12519.74 12584.65 55.20 o 0 1 0 13170.60 13242.52 71.68 o 1 1 0 5350.83 6151.55 47.34 o 2 1 0 756.33 815.22 8.95 o 3 1 0 6842.13 7179.12 48.72 o 4 1 0 5570.61 5958.66 37.76 o 5 1 0 2640.27 2602.52 24.61 o 6 1 0 185.79 200.85 9.77 o 7 1 0 1980.08 1990.49 32.52 o 8 1 0 276.27 243.35 13.03 o 9 1 0 464.20 508.56 19.58 o -10 2 0 568.49 603.56 32.39 o -9 2 0 995.84 1039.94 37.91 o -8 2 0 659.28 634.12 29.23 o -7 2 0 1295.59 1382.33 49.54 o -6 2 0 996.87 1061.54 15.62 o -5 2 0 5209.53 5084.19 34.92 o -4 2 0 1621.67 1625.26 16.00 o -3 2 0 4425.88 4351.93 30.35 o -2 2 0 2235.67 2105.45 14.75 o -1 2 0 13599.32 15806.54 67.46 o 0 2 0 222.39 107.88 4.06 o 1 2 0 790.10 656.72 7.62 o 2 2 0 6.64 -1.66 1.67 o 3 2 0 12220.59 12686.28 62.97 o 4 2 0 48.84 55.29 3.98 o 5 2 0 1714.94 1749.75 20.37 o 6 2 0 155.19 159.60 9.64 o 7 2 0 2248.68 2223.95 52.10 o 8 2 0 95.58 77.22 9.15 o 9 2 0 469.48 524.08 20.60 o -10 3 0 22.82 9.98 8.05 o -9 3 0 1432.38 1382.68 43.42 o -8 3 0 3.94 5.12 5.25 o -7 3 0 2281.82 2267.24 49.14 o -6 3 0 374.96 373.59 9.38 o -5 3 0 3519.89 3474.01 27.66 o -4 3 0 583.41 584.78 9.48 o -3 3 0 9747.99 10266.24 50.86 o -2 3 0 462.50 403.23 7.52 o -1 3 0 9265.20 9988.90 111.48 o 0 3 0 49.00 46.34 2.36 o 1 3 0 6403.09 6206.67 38.27 o 2 3 0 8337.60 9048.26 47.82 o 3 3 0 2454.30 2604.46 22.58 o 4 3 0 510.09 483.37 15.37 o 5 3 0 1594.03 1607.08 47.75 o 6 3 0 1288.36 1243.96 39.53 o 7 3 0 392.18 349.09 14.53 o 8 3 0 713.84 733.87 22.51 o 9 3 0 70.13 61.25 14.16 o -10 4 0 447.50 457.26 26.87 o -9 4 0 849.94 809.25 32.98 o -8 4 0 362.00 374.66 21.15 o -7 4 0 2259.55 2269.52 25.35 o -6 4 0 3307.12 3389.71 34.05 o -5 4 0 593.93 569.18 10.52 o -4 4 0 5174.22 5242.30 33.82 o -3 4 0 4502.06 4942.60 31.24 o -2 4 0 8266.88 8208.19 42.73 o -1 4 0 5613.92 5455.58 53.50 o 0 4 0 7812.92 8298.10 52.30 o 1 4 0 23.43 15.81 2.82 o 2 4 0 6555.26 6677.08 43.68 o 3 4 0 576.29 602.55 10.97 o 4 4 0 6621.01 6647.30 45.53 o 5 4 0 0.61 6.27 3.69 o 6 4 0 1405.81 1461.78 28.05 o 7 4 0 31.74 8.18 8.05 o 8 4 0 782.75 858.85 37.51 o -10 5 0 1428.77 1429.23 47.75 o -9 5 0 23.10 19.68 8.31 o -8 5 0 1719.24 1855.43 46.82 o -7 5 0 31.35 44.36 6.37 o -6 5 0 3920.54 3877.97 32.45 o -5 5 0 0.38 0.94 2.14 o -4 5 0 8088.72 8116.72 47.15 o -3 5 0 1783.72 2068.00 19.04 o -2 5 0 10493.22 11333.44 57.10 o -1 5 0 424.92 356.16 7.12 o 0 5 0 11250.58 11597.94 58.94 o 1 5 0 1009.53 925.08 12.66 o 2 5 0 4998.29 4916.67 34.81 o 3 5 0 659.54 696.21 20.69 o 4 5 0 1657.79 1680.67 39.48 o 5 5 0 636.53 598.04 26.87 o 6 5 0 940.14 947.63 36.11 o 7 5 0 485.24 498.42 28.53 o -10 6 0 909.75 959.34 38.97 o -9 6 0 418.48 353.52 22.41 o -8 6 0 2016.75 1953.12 47.55 o -7 6 0 1435.33 1524.39 40.00 o -6 6 0 2721.25 2717.09 35.15 o -5 6 0 1540.09 1542.80 18.69 o -4 6 0 2718.00 2853.39 25.19 o -3 6 0 1901.40 1727.24 18.32 o -2 6 0 890.34 761.93 11.42 o -1 6 0 2538.88 2524.85 22.26 o 0 6 0 1010.27 1041.09 13.66 o 1 6 0 4722.86 4878.50 36.65 o 2 6 0 399.29 421.32 13.41 o 3 6 0 2118.76 2081.36 31.55 o 4 6 0 39.88 45.69 10.11 o 5 6 0 625.31 666.40 30.12 o 6 6 0 88.59 56.46 12.44 o 7 6 0 1170.96 1199.87 45.49 o -10 7 0 55.30 55.46 13.37 o -9 7 0 834.87 957.14 36.38 o -8 7 0 104.86 108.30 9.73 o -7 7 0 2583.25 2532.23 36.54 o -6 7 0 167.73 134.43 8.98 o -5 7 0 2962.79 3080.18 28.58 o -4 7 0 167.98 147.42 7.09 o -3 7 0 1424.11 1433.45 17.43 o -2 7 0 17.26 18.41 2.94 o -1 7 0 4626.05 4533.50 37.99 o 0 7 0 422.70 440.93 20.58 o 1 7 0 1695.56 1624.72 41.53 o 2 7 0 250.69 216.85 10.81 o 3 7 0 1104.00 1147.41 24.62 o 4 7 0 638.46 587.53 27.80 o 5 7 0 591.48 526.29 28.13 o 6 7 0 330.99 299.05 24.34 o -10 8 0 66.26 80.27 15.56 o -9 8 0 330.66 333.10 21.81 o -8 8 0 13.09 7.00 4.62 o -7 8 0 1461.32 1419.02 30.46 o -6 8 0 2697.74 2634.66 48.81 o -5 8 0 642.86 593.75 12.76 o -4 8 0 319.61 350.41 18.12 o -3 8 0 3359.98 3545.34 46.33 o -2 8 0 2271.83 2150.49 31.29 o -1 8 0 815.90 808.99 33.78 o 0 8 0 3114.08 3175.87 40.28 o 1 8 0 975.48 934.05 21.79 o 2 8 0 1163.85 1203.03 25.84 o 3 8 0 534.83 561.42 18.46 o 4 8 0 541.86 532.07 28.46 o 5 8 0 68.64 69.76 14.16 o -10 9 0 571.42 590.92 32.05 o -9 9 0 139.15 156.81 17.82 o -8 9 0 887.28 957.06 24.87 o -7 9 0 748.64 741.54 20.55 o -6 9 0 4060.82 4059.00 63.94 o -5 9 0 30.02 23.19 5.20 o -4 9 0 640.31 651.09 18.35 o -3 9 0 767.56 698.18 18.95 o -2 9 0 4750.51 4785.05 52.09 o -1 9 0 82.01 52.00 7.12 o 0 9 0 2237.79 2190.13 45.45 o 1 9 0 122.30 88.63 9.09 o 2 9 0 1672.25 1671.45 32.67 o 3 9 0 39.01 39.24 10.64 o -10 10 0 503.21 517.44 30.39 o -9 10 0 4.73 2.66 7.58 o -8 10 0 1653.01 1766.35 48.71 o -7 10 0 470.89 449.54 26.00 o -6 10 0 1188.45 1248.35 41.63 o -5 10 0 314.66 280.03 20.28 o -4 10 0 2568.08 2432.00 52.57 o -3 10 0 925.92 953.93 23.29 o -2 10 0 975.37 964.39 23.52 o -1 10 0 549.06 552.88 18.23 o 0 10 0 664.65 671.93 20.64 o 1 10 0 861.88 845.91 24.57 o 2 10 0 336.63 312.23 22.88 o 3 10 0 651.62 596.04 31.59 o -9 11 0 672.24 674.58 35.84 o -8 11 0 286.87 298.26 23.81 o -7 11 0 833.98 874.75 37.71 o -6 11 0 149.17 137.32 17.82 o -5 11 0 983.15 1004.56 38.57 o -4 11 0 115.69 113.58 15.69 o -3 11 0 1809.65 1738.23 61.35 o -2 11 0 0.73 -3.13 4.75 o -1 11 0 971.05 936.32 25.30 o 0 11 0 12.47 4.83 5.03 o 1 11 0 686.31 754.26 23.90 o 2 11 0 42.25 36.44 10.57 o -9 12 0 546.03 596.24 35.98 o -8 12 0 6.62 12.04 10.77 o -7 12 0 906.92 941.98 41.56 o -6 12 0 120.86 117.91 18.02 o -5 12 0 500.96 549.89 31.12 o -4 12 0 413.04 365.95 25.34 o -3 12 0 415.94 389.89 26.13 o -2 12 0 289.33 255.01 15.15 o -1 12 0 1016.60 1037.92 40.70 o 0 12 0 357.91 359.14 17.45 o 1 12 0 220.75 233.44 15.75 o -7 13 0 250.94 249.78 25.67 o -6 13 0 741.06 781.51 39.17 o -5 13 0 67.17 78.01 16.29 o -4 13 0 679.40 701.71 35.58 o -3 13 0 67.89 55.93 13.23 o -2 13 0 974.01 963.15 29.76 o -1 13 0 74.45 63.45 10.17 o 0 13 0 612.73 629.05 31.82 o 0 -13 1 788.82 826.67 26.45 o 1 -13 1 313.63 322.52 16.90 o 2 -13 1 525.16 560.13 31.65 o 3 -13 1 433.25 360.97 26.33 o 4 -13 1 610.25 588.66 32.92 o 5 -13 1 287.34 338.42 26.53 o 6 -13 1 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