#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217375.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_2217375_Fobs loop_ _publ_author_name 'Fu, Zhong' 'Lin, Ying' 'Zhou, Yun-You' 'Zhang, Hong-Tao' _publ_section_title ; A one-dimensional ladder-like coordination polymer: poly[[hexaaquabis(\m-5-nitrobenzene-1,3-dicarboxylato-\k^3^O,O',O'')(\m-oxalato-\k^4^O,O':O'',O''')diyttrium(III)] trihydrate] ; _journal_coeditor_code XU2377 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m120 _journal_page_last m121 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.160 _cell_angle_beta 71.760 _cell_angle_gamma 80.010 _cell_length_a 7.4270 _cell_length_b 9.2070 _cell_length_c 11.5220 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file xu2377Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.14 _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 4837.48 4605.60 27.53 o 2 0 0 2806.11 3136.70 32.94 o 3 0 0 4529.18 4848.12 51.04 o 4 0 0 2396.43 2252.45 43.00 o 5 0 0 1907.13 1857.74 46.71 o 6 0 0 143.88 169.52 20.11 o 7 0 0 15.98 45.01 31.55 o 8 0 0 11.03 60.79 36.66 o -8 1 0 3.49 -14.54 38.67 o -7 1 0 30.91 7.11 32.48 o -6 1 0 717.63 741.49 39.60 o -5 1 0 159.28 173.38 17.17 o -4 1 0 648.66 713.18 27.84 o -3 1 0 2907.24 3004.77 42.53 o -2 1 0 33.97 49.96 6.81 o -1 1 0 7113.41 6387.70 163.95 o 0 1 0 3177.32 4056.08 34.10 o 1 1 0 1072.58 986.79 14.54 o 2 1 0 8090.23 8963.88 55.53 o 3 1 0 7497.44 7504.26 62.33 o 4 1 0 7066.96 7783.44 75.48 o 5 1 0 795.81 806.60 34.18 o 6 1 0 34.27 48.26 18.56 o 7 1 0 35.52 4.02 32.48 o 8 1 0 298.43 382.34 44.39 o -8 2 0 27.01 23.20 44.54 o -7 2 0 408.02 365.48 32.02 o -6 2 0 1381.88 1258.55 49.80 o -5 2 0 99.15 64.81 17.79 o -4 2 0 357.59 387.14 27.07 o -3 2 0 4.10 31.86 9.43 o -2 2 0 276.31 246.23 15.31 o -1 2 0 928.22 866.77 21.19 o 0 2 0 4227.39 4534.72 30.24 o 3 2 0 4609.52 4442.42 51.35 o 4 2 0 69.52 61.09 12.37 o 5 2 0 1194.12 1237.51 39.29 o 6 2 0 248.62 227.98 22.43 o 7 2 0 355.55 328.36 28.46 o 8 2 0 1167.26 1197.76 60.63 o -8 3 0 49.60 39.90 45.47 o -7 3 0 600.37 513.81 47.79 o -6 3 0 2099.67 2061.59 63.41 o -5 3 0 276.90 257.99 21.65 o -4 3 0 4.17 15.62 20.73 o -3 3 0 1135.15 1350.42 36.50 o -2 3 0 1282.24 1342.07 32.94 o -1 3 0 554.79 451.33 20.73 o 0 3 0 3868.48 3508.10 95.66 o 1 3 0 905.87 1017.42 24.13 o 2 3 0 130.48 133.63 13.30 o 3 3 0 2820.55 2717.55 43.93 o 4 3 0 1951.45 1999.72 43.00 o 5 3 0 914.77 879.61 36.50 o 6 3 0 250.92 206.33 22.43 o 7 3 0 445.72 122.03 25.06 o 8 3 0 479.87 506.85 50.27 o -7 4 0 744.73 625.95 56.15 o -6 4 0 736.54 744.73 48.72 o -5 4 0 5.07 35.42 19.18 o -4 4 0 43.24 32.33 24.59 o -3 4 0 2390.96 2257.09 52.43 o -2 4 0 778.71 704.06 31.24 o -1 4 0 2445.43 2582.52 50.73 o 0 4 0 1078.55 816.15 29.08 o 1 4 0 219.69 184.21 18.87 o 2 4 0 2211.21 2046.43 39.60 o 3 4 0 2688.58 2515.70 47.17 o 4 4 0 1315.15 1411.82 40.83 o 5 4 0 170.81 172.92 18.87 o 6 4 0 113.01 149.87 22.12 o 7 4 0 842.51 889.81 49.96 o 8 4 0 714.88 745.66 57.38 o -7 5 0 465.49 481.18 54.29 o -6 5 0 148.56 202.77 28.92 o -5 5 0 4.22 36.19 32.17 o -4 5 0 142.34 145.85 20.57 o -3 5 0 511.04 504.69 34.96 o -2 5 0 234.80 165.65 20.11 o -1 5 0 1230.71 1306.80 43.00 o 0 5 0 55.30 67.31 20.18 o 1 5 0 331.08 315.22 25.21 o 2 5 0 1992.56 1878.93 44.24 o 3 5 0 2183.49 2092.53 48.72 o 4 5 0 228.94 195.81 19.49 o 5 5 0 6.77 11.60 26.91 o 6 5 0 281.71 330.99 25.68 o 7 5 0 494.20 461.69 47.95 o 8 5 0 375.45 445.45 49.34 o -6 6 0 92.76 79.96 30.93 o -5 6 0 2.34 3.40 35.73 o -4 6 0 491.61 535.16 43.00 o -3 6 0 654.26 597.95 41.14 o -2 6 0 410.49 364.71 36.19 o -1 6 0 10.87 29.39 18.41 o 0 6 0 365.95 382.90 23.94 o 1 6 0 735.99 745.04 38.67 o 2 6 0 565.85 580.78 32.48 o 3 6 0 14.96 30.62 17.94 o 4 6 0 90.77 101.77 19.49 o 5 6 0 130.49 115.69 23.82 o 6 6 0 185.83 200.61 29.08 o 7 6 0 178.74 232.31 31.24 o -6 7 0 3.86 2.17 48.57 o -5 7 0 188.17 190.86 32.33 o -4 7 0 543.08 546.14 49.49 o -3 7 0 691.39 757.73 48.72 o -2 7 0 885.73 820.68 53.05 o -1 7 0 46.06 41.45 25.37 o 0 7 0 494.62 535.54 30.24 o 1 7 0 2625.12 2739.35 69.76 o 2 7 0 1288.94 1270.30 49.96 o 3 7 0 9.43 29.39 29.70 o 4 7 0 232.51 262.78 25.52 o 5 7 0 400.65 377.08 41.92 o 6 7 0 137.47 170.14 29.70 o 7 7 0 91.66 129.77 33.72 o -5 8 0 318.71 404.15 37.74 o -4 8 0 644.69 631.05 53.67 o -3 8 0 255.26 265.72 31.86 o -2 8 0 2.67 -29.39 29.39 o -1 8 0 191.58 139.82 29.85 o 0 8 0 408.61 523.73 57.00 o 1 8 0 622.49 675.13 45.32 o 2 8 0 114.48 21.34 33.72 o 4 8 0 58.93 -10.98 34.18 o 6 8 0 304.91 52.28 41.92 o -4 9 0 135.80 146.47 37.43 o -3 9 0 6.96 -17.63 35.26 o -2 9 0 61.12 66.97 46.25 o -1 9 0 520.56 515.20 39.90 o 0 9 0 314.35 329.45 25.31 o 1 9 0 132.04 153.74 33.25 o 2 9 0 69.15 64.65 42.53 o 3 9 0 63.10 40.83 44.08 o 4 9 0 771.73 769.02 56.30 o 5 9 0 38.49 120.95 30.62 o -2 10 0 440.33 573.21 60.94 o -1 10 0 310.66 337.80 40.06 o 0 10 0 62.24 48.51 57.85 o 1 10 0 137.41 121.57 35.57 o 2 10 0 14.70 -39.90 39.90 o 3 10 0 303.00 265.57 40.06 o 4 10 0 191.29 262.78 35.57 o -3 -10 1 111.10 135.18 34.80 o -2 -10 1 276.80 242.37 38.36 o -1 -10 1 286.42 295.57 39.29 o 0 -10 1 86.66 83.79 31.61 o 1 -10 1 28.92 -40.21 40.21 o 2 -10 1 471.85 500.05 47.64 o -5 -9 1 37.54 64.03 46.09 o -4 -9 1 53.78 -1.55 39.60 o -3 -9 1 182.66 200.45 32.79 o -2 -9 1 360.82 405.85 34.80 o -1 -9 1 156.03 242.99 30.93 o 0 -9 1 87.99 42.39 34.01 o 1 -9 1 21.30 19.02 46.56 o 2 -9 1 375.05 538.71 54.44 o 3 -9 1 407.67 381.88 41.14 o 4 -9 1 210.14 289.54 38.20 o -6 -8 1 11.23 -19.33 43.93 o -5 -8 1 266.97 214.99 34.18 o -4 -8 1 529.48 543.51 47.79 o -3 -8 1 459.73 403.69 45.94 o -2 -8 1 234.48 200.61 28.61 o -1 -8 1 90.98 82.28 27.38 o 0 -8 1 20.37 41.76 20.77 o 1 -8 1 1056.17 1024.84 60.94 o 2 -8 1 477.64 484.27 51.66 o 3 -8 1 271.45 238.50 32.94 o 4 -8 1 46.16 -1.55 35.11 o 5 -8 1 79.68 11.14 50.58 o -6 -7 1 85.18 66.20 30.01 o -5 -7 1 129.79 93.88 28.77 o -4 -7 1 1109.70 1096.92 54.29 o -3 -7 1 1568.87 1540.20 56.45 o -2 -7 1 776.36 711.02 42.07 o -1 -7 1 71.21 139.05 21.04 o 0 -7 1 1870.48 1915.85 76.56 o 1 -7 1 1820.41 1847.53 65.58 o 2 -7 1 324.56 343.37 28.46 o 3 -7 1 392.80 393.63 32.17 o 4 -7 1 68.24 99.76 27.38 o 5 -7 1 175.57 165.65 33.25 o 6 -7 1 489.26 480.40 56.92 o -7 -6 1 142.68 165.19 32.48 o -6 -6 1 10.55 53.36 35.42 o -5 -6 1 205.39 207.88 24.44 o -4 -6 1 578.27 577.23 40.21 o -3 -6 1 1572.07 1577.01 50.58 o -2 -6 1 316.90 305.01 30.78 o -1 -6 1 335.34 263.40 22.89 o 0 -6 1 2615.48 2659.68 46.26 o 1 -6 1 957.13 877.44 43.93 o 2 -6 1 97.64 137.19 21.81 o 3 -6 1 40.38 46.25 21.04 o 4 -6 1 396.86 361.15 28.61 o 5 -6 1 118.44 115.07 25.98 o 6 -6 1 471.05 542.43 51.04 o -7 -5 1 64.00 53.05 39.90 o -6 -5 1 55.94 4.33 35.57 o -5 -5 1 1107.04 1061.96 47.95 o -4 -5 1 1400.82 1368.83 46.71 o -3 -5 1 2069.83 2089.74 50.73 o -2 -5 1 0.60 -3.09 17.79 o 0 -5 1 3593.35 3244.84 1894.70 o 1 -5 1 1240.83 1275.87 44.54 o 2 -5 1 76.77 59.24 17.94 o 3 -5 1 480.39 482.57 35.11 o 4 -5 1 635.64 701.27 41.92 o 5 -5 1 185.40 198.75 26.14 o 6 -5 1 492.64 464.32 46.09 o 7 -5 1 44.10 19.02 44.24 o -8 -4 1 40.02 47.48 44.54 o -7 -4 1 3.46 10.83 36.50 o -6 -4 1 499.41 461.22 40.37 o -5 -4 1 1041.66 1040.15 43.93 o -4 -4 1 1174.49 1074.49 38.36 o -3 -4 1 1610.61 1561.85 39.75 o -2 -4 1 130.01 124.20 12.68 o -1 -4 1 2004.18 2048.75 41.14 o 0 -4 1 9309.17 9532.24 63.48 o 1 -4 1 2835.02 2622.73 53.52 o 2 -4 1 26.02 32.17 19.49 o 3 -4 1 644.80 577.23 30.62 o 4 -4 1 1235.12 1213.23 42.53 o 5 -4 1 918.71 843.72 43.77 o 6 -4 1 523.51 441.58 43.00 o 7 -4 1 33.66 -31.24 38.36 o -8 -3 1 198.16 185.14 32.17 o -7 -3 1 189.70 82.44 23.51 o -6 -3 1 1552.07 1543.45 53.67 o -5 -3 1 233.59 204.78 19.64 o -4 -3 1 168.57 169.67 16.09 o -3 -3 1 713.64 769.02 27.69 o -2 -3 1 850.82 797.32 24.75 o 0 -3 1 15717.72 13499.32 7997.73 o 1 -3 1 3933.73 3993.72 56.45 o 2 -3 1 686.16 814.34 27.53 o 3 -3 1 7730.50 8193.16 81.36 o 4 -3 1 4955.72 4915.56 71.92 o 5 -3 1 1131.29 1087.17 43.46 o 6 -3 1 70.63 71.61 22.43 o 7 -3 1 195.57 264.49 27.69 o 8 -3 1 314.50 264.64 36.19 o -8 -2 1 399.23 366.72 33.72 o -7 -2 1 315.54 313.98 28.77 o -6 -2 1 66.00 60.63 19.95 o -5 -2 1 108.62 116.16 17.17 o -4 -2 1 1583.45 1541.28 39.60 o -3 -2 1 103.59 71.61 10.67 o -2 -2 1 253.61 318.00 15.78 o -1 -2 1 421.44 535.31 16.09 o 0 -2 1 11584.45 12835.48 1173.71 o 1 -2 1 2370.12 2491.11 36.04 o 2 -2 1 28.45 17.48 11.29 o 3 -2 1 3969.16 4109.73 53.21 o 4 -2 1 1625.74 1679.56 40.06 o 5 -2 1 2561.16 2502.09 56.76 o 6 -2 1 8.18 63.11 19.02 o 7 -2 1 970.25 1014.01 52.59 o 8 -2 1 610.11 581.71 52.74 o -8 -1 1 112.39 70.37 31.55 o -7 -1 1 322.11 325.42 38.51 o -6 -1 1 3529.22 3429.64 69.60 o -5 -1 1 143.21 116.93 17.63 o -4 -1 1 1746.85 1884.49 40.99 o -3 -1 1 818.38 803.51 25.21 o 0 -1 1 2147.64 2595.18 16.95 o 1 -1 1 1059.23 1065.36 17.63 o 2 -1 1 42.15 45.63 6.34 o 3 -1 1 2528.78 2352.83 37.43 o 4 -1 1 655.79 684.88 26.76 o 5 -1 1 123.32 143.38 16.09 o 6 -1 1 281.96 310.73 30.62 o 7 -1 1 114.54 127.91 25.21 o 8 -1 1 469.90 537.01 46.56 o -8 0 1 77.59 94.97 29.70 o -7 0 1 731.02 728.65 45.78 o -6 0 1 1536.35 1575.46 52.28 o -5 0 1 73.57 73.62 15.16 o -4 0 1 451.09 439.42 23.82 o -3 0 1 3294.85 3297.71 44.54 o -2 0 1 24068.89 20485.68 368.73 o -1 0 1 5808.19 5273.46 34.49 o 0 0 1 84.89 274.59 4.43 o 1 0 1 586.96 671.73 11.14 o 2 0 1 1035.65 1096.45 20.11 o 3 0 1 6073.13 5972.10 55.06 o 4 0 1 223.55 201.23 19.33 o 5 0 1 473.17 420.70 28.30 o 6 0 1 84.42 85.38 18.56 o 7 0 1 392.16 518.14 39.13 o 8 0 1 1017.54 1190.18 58.16 o -8 1 1 132.53 65.27 44.70 o -7 1 1 565.68 594.70 46.40 o -6 1 1 619.23 719.21 37.12 o -5 1 1 19.57 4.95 21.34 o -4 1 1 195.79 109.20 14.38 o -3 1 1 3903.76 4057.76 50.89 o -2 1 1 41.39 74.55 7.42 o 0 1 1 282.35 610.85 353.27 o 1 1 1 2662.31 2798.28 23.82 o 2 1 1 7273.36 7958.22 50.58 o 3 1 1 1488.38 1494.57 28.61 o 4 1 1 100.66 -11.45 15.31 o 5 1 1 5.75 -14.85 19.95 o 6 1 1 192.64 163.02 18.56 o 7 1 1 516.62 538.87 39.75 o 8 1 1 690.83 710.86 52.12 o -8 2 1 236.15 158.69 33.25 o -7 2 1 462.39 542.89 43.77 o -6 2 1 92.44 130.85 21.81 o -5 2 1 119.67 127.29 18.56 o -4 2 1 450.18 430.91 26.45 o -3 2 1 1990.83 1842.89 38.36 o -2 2 1 31.80 23.20 8.04 o -1 2 1 76.16 143.84 11.91 o 0 2 1 2160.26 1694.43 19.47 o 1 2 1 211.95 188.39 11.29 o 2 2 1 676.33 679.31 18.10 o 3 2 1 1399.17 1214.16 27.22 o 4 2 1 0.92 4.02 14.69 o 5 2 1 245.08 192.25 22.58 o 6 2 1 822.04 802.27 39.90 o 7 2 1 873.33 965.91 48.41 o 8 2 1 198.66 262.17 29.39 o -7 3 1 408.17 317.69 32.79 o -6 3 1 57.74 15.31 33.87 o -5 3 1 726.94 726.48 40.37 o -4 3 1 1509.48 1556.44 44.85 o -3 3 1 175.76 181.43 19.80 o -2 3 1 10.92 17.17 9.59 o -1 3 1 117.05 194.73 16.70 o 0 3 1 26.11 52.70 11.06 o 1 3 1 678.14 628.42 20.73 o 2 3 1 783.29 992.36 24.90 o 3 3 1 44.33 62.33 10.52 o 4 3 1 468.86 421.94 24.75 o 5 3 1 298.81 305.32 27.22 o 6 3 1 393.76 374.61 33.41 o 7 3 1 123.14 99.30 23.97 o 8 3 1 16.06 -31.40 38.20 o -7 4 1 98.40 73.93 29.70 o -6 4 1 129.55 140.75 26.29 o -5 4 1 1146.68 1107.59 49.18 o -4 4 1 1641.48 1605.78 48.41 o -3 4 1 860.06 803.20 34.80 o -2 4 1 35.18 5.10 17.01 o -1 4 1 762.56 750.77 29.39 o 0 4 1 1690.56 1562.29 78.19 o 1 4 1 4215.94 3873.39 54.29 o 2 4 1 3559.39 3663.66 52.12 o 3 4 1 4.26 11.45 15.47 o 5 4 1 1753.89 1805.77 49.03 o 6 4 1 295.63 329.60 33.25 o 7 4 1 5.54 65.27 21.65 o 8 4 1 48.44 35.42 40.52 o -7 5 1 23.10 27.69 46.09 o -6 5 1 260.58 191.64 31.40 o -5 5 1 348.02 378.17 40.68 o -4 5 1 374.72 291.24 32.94 o -3 5 1 187.04 147.71 19.80 o -2 5 1 20.43 22.74 22.12 o 0 5 1 1421.48 1323.87 29.46 o 1 5 1 4057.65 3890.25 63.72 o 2 5 1 63.25 92.80 14.38 o 3 5 1 97.63 85.38 14.69 o 4 5 1 1233.54 1143.16 40.99 o 5 5 1 757.05 705.14 39.75 o 6 5 1 334.74 276.70 26.91 o 7 5 1 3.43 13.77 35.26 o 8 5 1 55.67 21.50 42.07 o -6 6 1 220.74 268.66 33.25 o -5 6 1 1080.34 1147.96 57.07 o -4 6 1 531.46 475.45 42.22 o -3 6 1 202.80 150.49 23.82 o -2 6 1 1238.54 1150.74 48.72 o -1 6 1 581.24 606.15 37.58 o 0 6 1 529.47 443.27 24.17 o 1 6 1 126.39 112.75 17.79 o 2 6 1 847.64 702.35 35.26 o 3 6 1 660.11 682.87 34.96 o 4 6 1 1590.11 1437.34 48.57 o 5 6 1 180.99 180.19 22.89 o 6 6 1 6.23 -8.04 30.78 o 7 6 1 195.62 211.43 30.93 o -6 7 1 360.43 370.90 40.06 o -5 7 1 958.70 857.18 60.63 o -4 7 1 134.72 131.16 27.69 o -3 7 1 5.68 -17.01 28.77 o -2 7 1 436.38 442.82 41.76 o -1 7 1 2822.49 2812.05 75.01 o 0 7 1 1891.68 1747.29 42.32 o 1 7 1 239.48 275.31 24.75 o 2 7 1 519.19 520.31 36.97 o 3 7 1 391.85 370.90 34.65 o 4 7 1 1220.40 1071.55 50.58 o 5 7 1 99.94 69.76 26.29 o 6 7 1 37.51 24.13 37.28 o 7 7 1 171.73 171.84 33.41 o -5 8 1 301.96 366.88 36.81 o -4 8 1 1.81 8.20 44.39 o -3 8 1 83.77 49.34 42.38 o -2 8 1 1791.00 1910.48 70.53 o -1 8 1 598.57 616.36 49.49 o 0 8 1 10.98 -17.71 17.71 o 1 8 1 371.94 382.96 44.08 o 2 8 1 13.75 22.58 34.65 o 3 8 1 2229.40 2250.75 68.83 o 4 8 1 1440.78 1521.64 59.08 o 5 8 1 17.60 3.25 37.74 o 6 8 1 19.13 -6.50 40.06 o -4 9 1 26.33 2.32 51.50 o -3 9 1 485.19 479.48 55.06 o -2 9 1 856.46 835.22 61.56 o -1 9 1 19.50 31.55 45.16 o 0 9 1 250.00 221.43 25.10 o 1 9 1 50.05 105.64 29.85 o 2 9 1 954.59 1010.92 58.62 o 3 9 1 341.43 312.74 32.94 o 4 9 1 205.19 161.32 32.48 o 5 9 1 376.01 439.57 37.43 o -2 10 1 163.97 189.93 36.66 o -1 10 1 8.46 -12.68 36.35 o 0 10 1 2.97 -0.44 27.76 o 1 10 1 559.40 719.99 60.48 o 2 10 1 129.24 179.42 34.34 o 3 10 1 326.72 331.92 37.58 o 4 10 1 173.98 228.14 35.11 o 0 11 1 153.86 136.32 29.83 o 1 11 1 694.68 845.11 67.13 o 2 11 1 397.01 360.07 44.39 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