#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234866.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_2234866_Fobs loop_ _publ_author_name 'Guo, Jing-ke' 'Wen, Yi-Hang' _publ_section_title ; catena-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-bis[\m~2~-3-(3-hydroxyphenyl)prop-2-enoato]] monohydrate] ; _journal_coeditor_code ZJ2052 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m543 _journal_page_last m544 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.356 _cell_angle_beta 97.120 _cell_angle_gamma 103.739 _cell_length_a 7.9411 _cell_length_b 13.0312 _cell_length_c 13.6564 _exptl_crystal_F_000 674.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zj2052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.79 _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 0 193.90 112.32 3.21 o 2 0 0 37355.00 37155.50 338.92 o 3 0 0 2740.74 2927.16 25.16 o 4 0 0 19136.60 19859.54 144.08 o 5 0 0 954.65 920.11 9.46 o 6 0 0 3911.88 3855.74 45.88 o 7 0 0 2443.78 2416.86 32.31 o 8 0 0 660.04 628.05 14.85 o 9 0 0 954.97 993.03 29.88 o -9 1 0 650.07 673.62 16.46 o -8 1 0 1094.00 1123.36 25.15 o -7 1 0 1350.94 1294.05 25.91 o -6 1 0 3867.16 4054.79 47.51 o -5 1 0 11.62 15.25 1.40 o -4 1 0 5743.44 5833.04 48.40 o -3 1 0 685.91 698.23 7.08 o -2 1 0 11200.47 11984.96 179.57 o -1 1 0 118.49 156.82 11.95 o 0 1 0 22726.24 16360.60 1337.76 o 1 1 0 5094.54 4881.16 67.67 o 2 1 0 5753.84 6051.49 45.43 o 3 1 0 5088.17 5067.80 73.60 o 4 1 0 3262.09 3336.50 29.50 o 5 1 0 2083.58 2049.26 17.14 o 6 1 0 777.42 801.19 11.10 o 7 1 0 2632.61 2614.99 30.85 o 8 1 0 74.13 78.37 5.79 o -9 2 0 409.89 476.34 24.77 o -8 2 0 2303.96 2278.25 40.70 o -7 2 0 120.21 118.03 6.96 o -6 2 0 2771.15 2793.69 34.17 o -5 2 0 3.41 3.66 1.24 o -4 2 0 11834.63 11759.10 162.15 o -3 2 0 1718.69 1751.63 15.26 o -2 2 0 15153.65 15099.91 192.06 o -1 2 0 250.01 225.91 5.82 o 0 2 0 24707.77 23768.46 533.44 o 1 2 0 1169.64 1182.24 9.64 o 2 2 0 4394.46 4394.54 33.96 o 3 2 0 3770.13 3641.81 32.10 o 4 2 0 1089.11 1094.24 11.28 o 5 2 0 2068.51 2116.83 19.60 o 6 2 0 396.11 385.10 7.36 o 7 2 0 2841.24 2886.22 29.84 o 8 2 0 36.17 38.48 4.72 o -9 3 0 307.61 293.71 19.07 o -8 3 0 1631.92 1608.76 41.50 o -7 3 0 35.89 29.03 4.15 o -6 3 0 2212.36 2210.67 36.24 o -5 3 0 259.24 247.50 5.66 o -4 3 0 2923.68 3019.58 25.70 o -3 3 0 3730.22 3841.54 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4668.64 4541.75 65.81 o -3 5 0 7366.08 7462.71 68.41 o -2 5 0 1794.14 1737.67 18.00 o -1 5 0 2527.63 2433.21 27.59 o 0 5 0 274.67 299.55 11.63 o 1 5 0 15166.36 15781.67 108.89 o 2 5 0 569.59 611.25 6.42 o 3 5 0 4591.55 4563.34 32.57 o 4 5 0 521.89 509.24 7.04 o 5 5 0 6586.27 6495.02 53.12 o 6 5 0 3.15 5.91 1.98 o 7 5 0 1631.49 1676.37 21.31 o -9 6 0 166.13 174.47 14.90 o -8 6 0 1233.52 1228.00 40.52 o -7 6 0 1334.36 1388.71 45.76 o -6 6 0 5269.69 5208.12 58.76 o -5 6 0 2532.32 2499.91 61.48 o -4 6 0 1505.74 1475.30 14.32 o -3 6 0 12503.52 13003.86 117.61 o -2 6 0 4419.40 4591.86 43.92 o -1 6 0 15596.60 15729.76 145.57 o 0 6 0 0.97 7.67 2.34 o 1 6 0 17144.43 16776.81 123.01 o 2 6 0 408.47 407.80 6.17 o 3 6 0 9531.10 9526.34 68.14 o 4 6 0 23.57 29.08 2.42 o 5 6 0 2647.90 2546.19 22.81 o 6 6 0 179.68 175.65 5.17 o 7 6 0 1734.85 1777.09 20.58 o -9 7 0 490.88 530.22 26.61 o -8 7 0 1302.82 1236.46 41.07 o -7 7 0 3620.05 3649.97 53.36 o -6 7 0 2617.45 2590.50 41.17 o -5 7 0 3369.87 3211.28 92.27 o -4 7 0 593.14 578.39 7.39 o -3 7 0 8814.65 8810.73 81.55 o -2 7 0 16.23 18.29 4.38 o -1 7 0 7114.41 6995.17 66.12 o 0 7 0 1820.30 1932.18 22.00 o 1 7 0 12060.24 11825.94 88.57 o 2 7 0 1935.33 1926.73 18.43 o 3 7 0 3598.61 3603.93 29.26 o 4 7 0 1682.76 1602.05 17.35 o 5 7 0 1227.76 1217.51 13.82 o 6 7 0 862.38 859.86 12.59 o -8 8 0 1548.39 1432.51 45.86 o -7 8 0 1889.22 1838.12 31.17 o -6 8 0 594.87 563.87 13.84 o -5 8 0 3305.44 3250.00 40.55 o -4 8 0 73.48 76.02 3.80 o -3 8 0 5188.51 5416.50 52.43 o -2 8 0 103.81 98.18 3.50 o -1 8 0 6615.62 6650.92 63.90 o 0 8 0 1384.96 1342.81 13.83 o 1 8 0 3135.29 3136.51 27.34 o 2 8 0 834.99 819.40 11.52 o 3 8 0 2174.52 2078.59 20.64 o 4 8 0 787.06 771.13 10.24 o 5 8 0 824.36 811.69 11.09 o 6 8 0 1296.93 1307.75 15.66 o -8 9 0 595.83 618.75 14.48 o -7 9 0 2114.75 2077.62 74.67 o -6 9 0 67.41 47.49 7.77 o -5 9 0 1609.20 1595.16 23.04 o -4 9 0 2.27 6.59 2.17 o -3 9 0 2015.80 1953.37 22.31 o -2 9 0 473.58 479.28 8.48 o -1 9 0 3521.47 3459.96 36.41 o 0 9 0 2115.84 2182.10 20.56 o 1 9 0 1366.66 1321.47 17.77 o 2 9 0 749.12 731.65 10.20 o 3 9 0 1753.71 1681.94 20.04 o 4 9 0 2246.21 2114.51 22.12 o 5 9 0 154.68 143.07 6.01 o -8 10 0 52.03 45.89 7.17 o -7 10 0 1398.95 1384.62 27.41 o -6 10 0 284.82 268.16 10.18 o -5 10 0 1532.57 1519.93 22.94 o -4 10 0 217.68 216.03 7.27 o -3 10 0 1757.39 1758.57 21.27 o -2 10 0 1597.40 1590.48 19.88 o -1 10 0 1450.80 1410.68 18.52 o 0 10 0 2333.71 2322.62 22.18 o 1 10 0 1164.79 1126.19 13.45 o 2 10 0 1578.86 1571.40 17.45 o 3 10 0 449.82 456.52 9.81 o 4 10 0 2282.85 2181.78 23.30 o 5 10 0 73.28 71.85 4.30 o -8 11 0 3.35 1.44 4.48 o -7 11 0 1274.37 1300.31 42.21 o -6 11 0 357.45 366.89 12.72 o -5 11 0 2514.75 2562.87 44.01 o -4 11 0 680.92 699.42 22.47 o -3 11 0 914.60 910.71 16.86 o -2 11 0 2430.78 2462.15 28.58 o -1 11 0 3745.44 3721.35 35.52 o 0 11 0 2082.36 1998.14 26.25 o 1 11 0 93.39 99.78 4.74 o 2 11 0 4031.50 3814.47 34.73 o 3 11 0 135.08 131.86 5.02 o 4 11 0 2544.95 2495.02 26.32 o -7 12 0 834.21 853.87 21.52 o -6 12 0 791.77 773.14 20.15 o -5 12 0 1566.47 1587.41 45.61 o -4 12 0 1525.66 1544.10 31.25 o -3 12 0 162.98 163.42 7.11 o -2 12 0 2173.15 2157.24 23.32 o -1 12 0 102.42 110.67 6.07 o 0 12 0 1992.36 1956.72 20.56 o 1 12 0 0.79 0.46 1.87 o 2 12 0 2229.52 2175.20 23.21 o 3 12 0 164.15 154.56 5.60 o -6 13 0 269.43 292.01 12.60 o -5 13 0 1116.89 1142.78 41.63 o -4 13 0 2080.30 2114.36 40.00 o -3 13 0 337.65 352.83 11.65 o -2 13 0 1380.58 1420.31 30.83 o -1 13 0 114.75 108.77 4.62 o 0 13 0 2383.97 2373.17 24.31 o 1 13 0 22.94 23.68 3.22 o 2 13 0 2157.42 2085.79 23.14 o -5 14 0 219.83 228.79 18.51 o -4 14 0 1566.46 1598.52 33.95 o -3 14 0 9.04 4.84 3.14 o -2 14 0 795.06 837.61 17.99 o -1 14 0 110.11 105.08 4.87 o 0 14 0 1251.95 1273.92 17.75 o 1 14 0 131.72 130.25 5.31 o -4 15 0 1014.95 956.17 39.11 o -3 15 0 5.80 5.53 3.45 o -2 15 0 1306.75 1341.43 24.92 o -1 15 0 271.17 277.30 10.63 o 1 -15 1 242.98 228.93 9.58 o 2 -15 1 1053.56 1132.27 22.29 o 3 -15 1 8.88 4.25 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