#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211602.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_2211602_Fobs loop_ _publ_author_name 'Rohde, Alexander' 'Urland, Werner' _publ_section_title ; catena-Poly[[[diaquaneodymium(III)]bis(\m-difluoroacetato-\k^2^O:O')[diaquaneodymium(III)]tetrakis(\m-difluoroacetato-\k^2^O:O')] monohydrate] ; _journal_coeditor_code SG2083 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3240 _journal_page_last m3241 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.675 _cell_angle_beta 79.337 _cell_angle_gamma 77.744 _cell_length_a 8.4047 _cell_length_b 9.5084 _cell_length_c 9.6390 _exptl_crystal_F_000 462.00 _reflns_d_resolution_high 0.8073 _cod_data_source_file sg2083Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NdDFE in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.60 _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 8325.49 8065.48 208.98 o 2 0 0 4819.14 4590.35 57.10 o 3 0 0 527.94 489.63 25.83 o 4 0 0 11538.55 11699.15 125.29 o 5 0 0 4870.39 5139.97 107.68 o 6 0 0 1204.86 1275.84 42.10 o 7 0 0 1954.90 2057.25 30.65 o 8 0 0 517.09 525.31 29.39 o 9 0 0 497.51 540.50 41.78 o 10 0 0 105.39 64.07 82.94 o -9 1 0 1237.31 1141.36 44.18 o -8 1 0 1583.29 1604.58 39.23 o -7 1 0 1541.67 1535.51 47.25 o -6 1 0 2299.37 2432.88 32.85 o -5 1 0 145.95 164.95 21.65 o -4 1 0 2289.36 2258.29 43.91 o -3 1 0 5.82 7.99 24.71 o -2 1 0 1430.91 1455.19 36.37 o -1 1 0 666.61 644.28 40.34 o 1 1 0 9.37 5.85 31.78 o 2 1 0 6375.69 6612.81 61.72 o 3 1 0 238.14 246.96 22.62 o 4 1 0 8009.27 8119.89 163.57 o 5 1 0 786.34 792.20 26.07 o 6 1 0 1296.86 1311.17 35.95 o 7 1 0 695.33 800.80 28.22 o 8 1 0 1284.07 1341.87 41.27 o 9 1 0 1505.79 1502.02 35.87 o 10 1 0 737.37 590.79 75.53 o -9 2 0 399.63 383.48 30.89 o -8 2 0 378.44 349.45 33.19 o -7 2 0 371.10 347.77 26.13 o -6 2 0 2178.07 2213.17 66.94 o -5 2 0 3630.06 3775.27 78.96 o -4 2 0 3034.55 3162.60 74.75 o -3 2 0 4656.95 4932.24 49.08 o -2 2 0 14717.59 14281.53 288.27 o -1 2 0 5623.40 5530.38 97.07 o 0 2 0 1620.95 1736.29 121.53 o 1 2 0 10510.35 10516.96 155.07 o 2 2 0 13451.58 13248.94 195.62 o 3 2 0 11830.10 10947.27 172.24 o 4 2 0 1488.95 1360.49 29.84 o 5 2 0 3960.28 4013.47 47.69 o 6 2 0 3411.22 3552.89 88.74 o 7 2 0 2870.33 3086.21 62.47 o 8 2 0 885.29 848.15 24.13 o 9 2 0 708.22 765.78 34.63 o 10 2 0 404.06 304.80 42.61 o -9 3 0 661.69 611.57 42.68 o -8 3 0 843.41 829.58 32.06 o -7 3 0 1849.29 1951.32 35.50 o -6 3 0 955.40 1034.21 49.80 o -5 3 0 1877.34 1897.29 36.20 o -4 3 0 1522.22 1571.72 39.48 o -3 3 0 7105.79 7306.74 64.89 o -2 3 0 531.02 519.83 31.33 o -1 3 0 1738.54 1755.26 49.66 o 0 3 0 182.03 260.65 71.75 o 1 3 0 540.61 551.03 41.15 o 2 3 0 2413.12 2340.51 46.55 o 3 3 0 849.31 952.21 33.94 o 4 3 0 641.49 623.67 28.50 o 5 3 0 200.84 195.15 23.17 o 6 3 0 279.28 300.21 22.55 o 7 3 0 1617.96 1683.78 42.15 o 8 3 0 1931.21 1973.56 48.34 o 9 3 0 794.01 745.70 33.65 o 10 3 0 683.23 555.16 97.93 o -8 4 0 330.13 296.15 35.66 o -7 4 0 543.97 545.70 31.12 o -6 4 0 1196.80 1206.45 26.83 o -5 4 0 2236.90 2363.04 33.13 o -4 4 0 2406.50 2500.27 37.80 o -3 4 0 2253.86 2254.31 39.93 o -2 4 0 5687.77 5633.45 70.89 o -1 4 0 11108.35 11367.69 470.40 o 1 4 0 12967.31 13063.41 697.86 o 2 4 0 6825.42 6926.71 166.79 o 3 4 0 6634.87 6604.06 108.93 o 4 4 0 6670.64 6934.19 145.99 o 5 4 0 3483.42 3561.03 95.52 o 6 4 0 1155.24 1221.17 37.79 o 7 4 0 1408.02 1487.02 43.06 o 8 4 0 1238.82 1308.53 56.98 o 9 4 0 888.27 783.08 41.97 o -8 5 0 840.32 706.52 41.11 o -7 5 0 546.86 481.08 37.04 o -6 5 0 1247.62 1231.93 30.41 o -5 5 0 2056.00 2131.51 41.09 o -4 5 0 1215.88 1206.93 35.41 o -3 5 0 54.64 58.91 26.57 o -2 5 0 465.47 446.29 35.26 o -1 5 0 302.35 290.74 43.20 o 1 5 0 131.70 135.63 39.68 o 2 5 0 280.88 311.37 30.46 o 3 5 0 637.62 654.22 31.23 o 4 5 0 303.96 254.49 25.42 o 5 5 0 252.77 281.07 24.33 o 6 5 0 734.90 734.02 33.16 o 7 5 0 739.66 730.24 31.96 o 8 5 0 832.62 845.73 32.07 o 9 5 0 680.04 660.14 31.77 o -7 6 0 257.64 267.91 37.72 o -6 6 0 626.48 651.12 34.92 o -5 6 0 813.60 756.41 35.24 o -4 6 0 1158.15 1192.86 38.29 o -3 6 0 2488.65 2602.45 59.86 o -2 6 0 2264.17 2235.45 82.98 o 1 6 0 6866.52 9248.19 306.97 o 2 6 0 3818.31 3822.35 159.30 o 3 6 0 2694.32 2891.37 72.50 o 4 6 0 1965.91 2096.06 68.32 o 5 6 0 4944.00 5229.12 119.62 o 6 6 0 1746.64 1729.58 40.54 o 7 6 0 1910.67 2110.26 52.86 o 8 6 0 1482.57 1469.97 62.10 o 9 6 0 1148.55 1019.69 108.04 o -6 7 0 796.23 798.64 46.56 o -5 7 0 1002.57 983.71 39.96 o -4 7 0 1361.76 1354.22 59.59 o -3 7 0 1475.36 1517.16 62.07 o -2 7 0 436.97 538.05 101.47 o 2 7 0 62.15 51.69 40.96 o 3 7 0 389.30 378.17 36.77 o 4 7 0 111.19 115.44 31.11 o 5 7 0 178.02 156.94 27.87 o 6 7 0 150.33 155.48 23.21 o 7 7 0 641.21 599.65 27.91 o 8 7 0 150.50 117.04 42.27 o -5 8 0 480.84 399.00 47.38 o -4 8 0 1319.56 1305.67 56.11 o -3 8 0 1017.97 1170.69 110.39 o 3 8 0 5632.45 5506.79 175.50 o 4 8 0 2548.56 2499.14 52.50 o 5 8 0 1179.25 1204.19 44.93 o 6 8 0 840.57 916.55 38.71 o 7 8 0 1633.86 1608.53 67.45 o 3 9 0 93.64 78.29 60.48 o 4 9 0 53.50 58.60 42.88 o 5 9 0 71.02 55.97 36.67 o 6 9 0 94.37 74.33 41.56 o 4 10 0 1482.00 1372.41 106.08 o 5 10 0 1194.38 931.14 90.18 o -6 -9 1 323.16 342.12 84.57 o -5 -9 1 346.60 317.72 42.97 o -4 -9 1 166.38 146.00 39.02 o -3 -9 1 431.80 421.40 55.97 o -7 -8 1 1228.35 1207.60 90.61 o -6 -8 1 1024.98 985.02 39.08 o -5 -8 1 870.61 855.04 39.03 o -4 -8 1 1602.12 1665.45 62.49 o -3 -8 1 4547.95 4597.53 165.77 o -2 -8 1 2527.96 2422.86 185.35 o 3 -8 1 765.14 761.28 68.61 o 4 -8 1 1085.02 1004.82 53.35 o 5 -8 1 780.19 557.30 50.80 o -8 -7 1 838.76 687.25 36.05 o -7 -7 1 713.36 710.57 37.72 o -6 -7 1 113.82 142.98 29.02 o -5 -7 1 887.91 916.39 33.46 o -4 -7 1 254.00 245.03 31.08 o -3 -7 1 603.48 601.68 35.25 o -2 -7 1 49.46 50.62 38.18 o -1 -7 1 45.94 50.29 44.18 o 2 -7 1 166.61 142.46 42.30 o 3 -7 1 668.34 605.09 41.15 o 4 -7 1 155.85 149.97 36.24 o 5 -7 1 287.96 303.85 38.33 o 6 -7 1 316.39 299.02 42.26 o -8 -6 1 637.24 632.65 40.24 o -7 -6 1 487.83 460.85 30.74 o -6 -6 1 1413.43 1501.73 47.03 o -5 -6 1 3510.87 3600.86 49.15 o -4 -6 1 3512.30 3588.17 80.66 o -3 -6 1 1821.81 1793.57 55.22 o -2 -6 1 797.82 808.97 34.56 o -1 -6 1 7675.09 7843.46 362.40 o 0 -6 1 5869.87 6005.07 391.32 o 1 -6 1 3401.34 3400.34 155.88 o 2 -6 1 1636.56 1656.93 64.21 o 3 -6 1 2464.42 2551.39 67.07 o 4 -6 1 1866.80 1898.02 45.41 o 5 -6 1 1614.53 1748.82 42.89 o 6 -6 1 1312.11 1369.16 41.04 o 7 -6 1 636.04 579.98 43.26 o -9 -5 1 570.33 506.05 35.41 o -8 -5 1 1469.43 1416.14 33.69 o -7 -5 1 2121.77 2158.00 37.20 o -6 -5 1 1714.49 1782.36 39.10 o -5 -5 1 1272.38 1306.61 40.62 o -4 -5 1 1548.77 1622.17 29.51 o -3 -5 1 1258.24 1381.60 38.89 o -2 -5 1 859.77 872.33 35.48 o -1 -5 1 39.27 26.76 30.26 o 0 -5 1 12.96 20.42 33.57 o 1 -5 1 938.04 1036.08 46.78 o 2 -5 1 8.12 8.30 27.89 o 3 -5 1 284.19 325.26 29.13 o 4 -5 1 611.30 650.89 34.26 o 5 -5 1 1036.74 1060.91 32.24 o 6 -5 1 380.84 354.66 36.95 o 7 -5 1 337.82 343.44 33.07 o 8 -5 1 710.47 546.90 50.39 o -9 -4 1 606.57 682.00 54.55 o -8 -4 1 567.50 568.19 26.82 o -7 -4 1 630.55 676.38 27.08 o -6 -4 1 1731.82 1771.72 46.43 o -5 -4 1 3327.34 3523.33 81.72 o -4 -4 1 2659.34 2786.86 57.11 o -3 -4 1 9686.47 10062.49 183.18 o -2 -4 1 5258.87 5292.91 149.18 o -1 -4 1 7594.27 7392.18 148.22 o 0 -4 1 8223.41 7961.72 323.09 o 1 -4 1 9965.40 9517.80 330.71 o 2 -4 1 5362.32 5479.08 104.13 o 3 -4 1 2117.69 2186.62 46.27 o 4 -4 1 2493.95 2629.24 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