#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181018 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209873.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_2209873_Fobs loop_ _publ_author_name 'Lu, Ji-Lin' 'Zhang, Da-Shun' 'Liu, Bei-Ping' _publ_section_title ; Poly[[aquabis(\m-benzene-1,3-dicarboxylato)bis(\m-3-carboxybenzoato)digadolinium(III)] monohydrate] ; _journal_coeditor_code HK2062 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1760 _journal_page_last m1762 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.603 _cell_angle_gamma 90.000 _cell_length_a 10.4376 _cell_length_b 13.8111 _cell_length_c 21.2543 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hk2062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 587.83 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3130.58 3768.71 62.22 o 3 0 0 60674.21 60105.36 1853.68 o 4 0 0 27601.04 26144.76 606.51 o 5 0 0 8780.46 7677.96 189.16 o 6 0 0 7927.19 8629.80 401.74 o 7 0 0 4797.92 5325.70 174.98 o 8 0 0 627.52 744.26 105.98 o 9 0 0 7166.01 7214.07 313.61 o 10 0 0 10788.06 11081.33 407.43 o 11 0 0 6524.88 6580.20 230.35 o 12 0 0 5294.69 5451.16 207.14 o 13 0 0 1164.27 1448.42 269.94 o 2 1 0 32143.57 31936.69 672.26 o 3 1 0 987.81 1065.27 61.87 o 4 1 0 8001.55 7724.53 128.57 o 5 1 0 90387.69 87631.66 2565.96 o 6 1 0 36005.64 35970.16 754.24 o 7 1 0 10829.93 11302.42 208.63 o 8 1 0 579.96 670.95 45.42 o 9 1 0 18547.18 18843.48 486.09 o 10 1 0 19192.95 19214.21 526.43 o 11 1 0 2194.33 2437.99 119.11 o 12 1 0 343.17 238.72 47.85 o 13 1 0 787.99 748.99 81.93 o 1 2 0 172.76 241.07 23.27 o 2 2 0 15970.93 16035.24 289.69 o 4 2 0 9766.20 8905.76 136.25 o 5 2 0 1771.69 1975.32 58.49 o 6 2 0 22677.89 23197.97 446.94 o 7 2 0 34678.66 33143.22 714.75 o 8 2 0 23466.61 23567.26 504.82 o 9 2 0 11793.07 11781.13 272.85 o 10 2 0 327.89 309.09 49.18 o 11 2 0 1649.08 1570.59 71.37 o 12 2 0 294.28 282.28 61.53 o 13 2 0 12.15 51.69 54.27 o 1 3 0 53637.84 53259.39 1296.64 o 2 3 0 4095.86 3493.67 89.20 o 3 3 0 20200.63 17800.72 378.86 o 4 3 0 22137.69 21209.27 1120.97 o 5 3 0 8649.42 8431.04 199.26 o 6 3 0 3416.02 3563.76 94.83 o 7 3 0 5114.52 5175.42 161.02 o 8 3 0 5383.62 5799.63 271.69 o 9 3 0 154.12 220.36 67.49 o 10 3 0 2475.46 2562.65 109.34 o 11 3 0 4931.92 4721.18 235.22 o 12 3 0 10044.02 10301.65 338.34 o 13 3 0 12703.17 12137.44 503.82 o 0 4 0 1783.20 2052.46 104.11 o 1 4 0 5718.38 5958.19 123.38 o 2 4 0 3921.58 4229.03 95.29 o 3 4 0 3239.61 2864.41 72.77 o 4 4 0 812.43 1097.36 80.59 o 5 4 0 80.95 129.16 35.41 o 6 4 0 6556.19 7024.06 178.58 o 7 4 0 5878.44 6191.83 176.85 o 8 4 0 2514.20 2741.60 100.19 o 9 4 0 129.59 223.45 60.45 o 10 4 0 55.26 75.86 74.60 o 11 4 0 1191.84 1307.39 87.80 o 12 4 0 35.00 36.25 48.94 o 13 4 0 4.16 -13.55 51.13 o 1 5 0 10568.06 10196.87 198.47 o 2 5 0 26080.52 25473.23 534.44 o 3 5 0 61994.78 61672.83 1704.74 o 4 5 0 25053.77 25185.92 532.52 o 5 5 0 23679.05 24898.47 592.07 o 6 5 0 4295.62 4410.40 155.80 o 7 5 0 3131.93 3224.84 195.62 o 8 5 0 8.08 61.87 50.70 o 9 5 0 924.33 1163.70 91.13 o 10 5 0 4690.21 5019.97 195.96 o 11 5 0 7714.36 7515.47 225.08 o 12 5 0 4273.35 4066.07 196.41 o 0 6 0 10167.41 10920.31 324.34 o 1 6 0 6854.78 6904.45 134.43 o 2 6 0 23247.33 25216.42 531.21 o 3 6 0 17036.78 16798.82 339.13 o 4 6 0 7138.26 7139.76 196.77 o 5 6 0 23.28 31.62 36.14 o 6 6 0 12167.93 12678.65 360.30 o 7 6 0 30770.39 30737.51 860.73 o 8 6 0 47718.08 48027.66 1708.55 o 9 6 0 8671.67 8697.05 266.42 o 10 6 0 166.89 232.41 66.79 o 11 6 0 1180.79 1424.47 113.26 o 12 6 0 55.61 74.98 71.11 o 1 7 0 5788.46 5613.80 136.06 o 2 7 0 12324.55 12680.63 260.42 o 3 7 0 1941.57 1967.16 85.66 o 4 7 0 1297.35 1317.09 72.69 o 5 7 0 17768.29 17768.66 580.85 o 6 7 0 29600.03 29827.89 1190.25 o 7 7 0 922.50 1070.93 93.56 o 8 7 0 12570.99 12767.53 445.63 o 9 7 0 16355.88 16257.14 493.60 o 10 7 0 4489.72 4822.87 268.03 o 11 7 0 56.30 133.78 89.08 o 12 7 0 972.85 1057.73 115.83 o 0 8 0 90958.70 89743.42 4276.74 o 1 8 0 42075.10 40532.33 1051.51 o 2 8 0 8873.50 8978.66 215.89 o 3 8 0 4882.16 4781.15 144.10 o 4 8 0 9203.53 8759.69 216.74 o 5 8 0 8129.68 7767.94 130.16 o 6 8 0 309.11 404.36 73.16 o 7 8 0 3237.76 3569.38 153.99 o 8 8 0 57.71 87.43 59.95 o 9 8 0 5304.74 5210.87 234.79 o 10 8 0 21018.20 20824.21 662.15 o 11 8 0 14778.04 14707.15 511.39 o 12 8 0 4170.26 4193.85 253.25 o 1 9 0 6151.23 6290.83 177.08 o 2 9 0 12583.96 12920.62 355.33 o 3 9 0 1935.81 1888.95 88.85 o 4 9 0 21520.14 21668.90 539.34 o 5 9 0 40570.73 39762.90 853.90 o 6 9 0 21313.00 21361.54 631.87 o 7 9 0 1425.54 1600.58 108.00 o 8 9 0 4781.56 4865.11 220.40 o 9 9 0 11307.09 12057.93 469.27 o 10 9 0 10352.74 10585.75 413.38 o 11 9 0 1145.68 1305.59 153.52 o 0 10 0 719.17 726.31 93.80 o 1 10 0 1137.24 1277.54 107.47 o 2 10 0 5548.22 5309.75 179.20 o 3 10 0 14201.97 13995.32 374.27 o 4 10 0 6273.01 5811.05 181.94 o 5 10 0 1925.52 1886.46 65.05 o 6 10 0 3846.95 4046.92 190.93 o 7 10 0 26034.31 27011.22 938.81 o 8 10 0 22563.56 22807.17 763.06 o 9 10 0 7564.09 7557.51 316.45 o 10 10 0 36.06 48.35 79.65 o 11 10 0 4409.71 4633.64 223.12 o 1 11 0 30577.09 30749.57 819.83 o 2 11 0 43237.14 43496.51 1300.37 o 3 11 0 50251.05 46731.96 1174.37 o 4 11 0 21154.63 21024.83 459.13 o 5 11 0 5249.46 4918.72 105.70 o 6 11 0 235.26 259.45 24.22 o 7 11 0 156.68 147.51 67.96 o 8 11 0 751.11 1183.74 132.83 o 9 11 0 477.16 550.74 106.55 o 10 11 0 1214.46 1233.83 227.36 o 0 12 0 183.30 287.97 103.22 o 1 12 0 47.10 362.87 120.46 o 2 12 0 487.38 504.15 46.35 o 3 12 0 6491.76 6021.00 261.35 o 4 12 0 5214.57 4870.75 117.65 o 5 12 0 754.29 721.43 46.96 o 6 12 0 2561.72 2603.90 92.00 o 7 12 0 5538.43 5907.04 241.72 o 8 12 0 5297.77 5270.98 233.75 o 9 12 0 1678.46 1812.07 148.48 o 10 12 0 16.67 -2.77 89.33 o 1 13 0 427.07 403.75 51.05 o 2 13 0 426.68 499.32 65.35 o 3 13 0 6454.12 6193.94 232.30 o 4 13 0 4937.43 4886.97 127.46 o 5 13 0 6478.13 6436.43 179.27 o 6 13 0 1616.29 1458.47 120.53 o 7 13 0 631.84 673.41 97.06 o 8 13 0 7.44 49.85 84.21 o 9 13 0 1057.95 1136.97 139.24 o 0 14 0 1549.82 1405.28 181.40 o 1 14 0 1919.53 1832.22 127.17 o 2 14 0 10068.56 9822.51 475.11 o 3 14 0 8888.67 8298.54 212.98 o 4 14 0 907.08 1012.88 58.88 o 5 14 0 1091.60 1196.42 58.56 o 6 14 0 6944.86 6598.33 265.28 o 7 14 0 7948.43 8310.23 344.75 o 8 14 0 10051.98 10476.07 515.86 o 1 15 0 7671.46 7148.78 396.86 o 2 15 0 7334.47 6684.38 346.13 o 3 15 0 1994.34 1991.35 133.37 o 4 15 0 8.42 12.24 36.12 o 5 15 0 2474.66 2564.09 174.77 o 6 15 0 4078.39 4187.66 218.54 o 7 15 0 491.08 627.88 111.41 o 0 16 0 44312.58 40985.11 2390.02 o 1 16 0 23933.59 22563.31 1009.86 o 2 16 0 1044.62 960.33 90.01 o 3 16 0 2950.14 3014.83 109.42 o 4 16 0 6184.56 6334.63 195.13 o 5 16 0 3620.77 3432.09 214.76 o 6 16 0 936.88 890.92 141.63 o 1 17 0 4468.49 4368.45 226.24 o 2 17 0 548.56 553.78 64.92 o 3 17 0 924.67 807.65 98.41 o 4 17 0 7461.01 6993.94 370.61 o -13 1 1 11354.03 11161.29 498.43 o -12 1 1 8324.78 8737.19 225.65 o -11 1 1 4421.24 4631.65 126.91 o -10 1 1 83.94 96.42 39.05 o -9 1 1 1711.00 1873.21 69.31 o -8 1 1 2290.50 2263.45 68.41 o -7 1 1 13767.13 14634.77 298.91 o -6 1 1 4184.65 4669.95 243.06 o -5 1 1 2165.08 1820.79 52.83 o -4 1 1 7968.39 7591.10 111.65 o -3 1 1 33702.64 32260.98 580.84 o -2 1 1 32484.14 33724.34 494.65 o 2 1 1 101357.33 92946.84 4101.08 o 3 1 1 30472.25 28454.80 595.79 o 4 1 1 7267.78 6896.86 124.21 o 5 1 1 411.63 340.28 41.36 o 6 1 1 50.79 71.92 22.10 o 7 1 1 451.58 659.16 45.97 o 8 1 1 2573.54 2653.62 89.07 o 9 1 1 788.82 939.70 51.62 o 10 1 1 637.58 937.87 156.86 o 11 1 1 8764.23 8731.27 222.47 o 12 1 1 9117.96 9347.83 246.41 o 13 1 1 8000.77 8224.67 311.09 o -13 2 1 60.83 105.03 69.44 o -12 2 1 589.21 571.18 71.97 o -11 2 1 535.44 503.24 40.25 o -10 2 1 448.89 501.35 37.47 o -9 2 1 9564.63 10101.70 317.93 o -8 2 1 27436.81 26685.34 597.17 o -7 2 1 30414.65 29940.94 623.96 o -6 2 1 17814.06 18886.20 359.71 o -5 2 1 302.94 271.51 41.43 o -4 2 1 65539.88 66783.58 1487.06 o -3 2 1 57153.27 56256.64 1252.21 o -2 2 1 28310.46 27876.61 490.56 o -1 2 1 2232.48 2132.39 35.51 o 0 2 1 11.99 60.84 12.99 o 1 2 1 3308.74 3319.14 39.14 o 2 2 1 3729.10 3871.25 103.41 o 3 2 1 5035.35 6265.08 93.74 o 4 2 1 3382.89 3577.30 67.07 o 5 2 1 10335.89 10589.73 171.35 o 6 2 1 30261.44 29782.45 703.28 o 7 2 1 38979.64 38729.31 879.51 o 8 2 1 35163.08 35514.67 845.48 o 9 2 1 2675.50 2766.30 95.19 o 10 2 1 2690.45 2593.66 109.12 o 11 2 1 4624.50 4660.56 126.45 o 12 2 1 6285.29 5960.51 357.29 o 13 2 1 2054.86 1855.65 141.09 o -13 3 1 2772.09 2613.42 233.90 o -12 3 1 1974.36 1904.96 166.18 o -11 3 1 1948.02 1807.66 97.59 o -10 3 1 11569.23 11342.09 330.98 o -9 3 1 14086.04 13848.15 326.78 o -8 3 1 3497.78 3474.14 156.19 o -7 3 1 3697.49 3480.48 128.55 o -6 3 1 28292.56 29003.13 607.51 o -5 3 1 54489.83 55356.11 1310.02 o -4 3 1 15070.66 15997.63 318.15 o -3 3 1 9811.62 9677.79 123.62 o -2 3 1 21980.16 22012.90 379.43 o -1 3 1 2138.30 1962.41 62.37 o 0 3 1 2725.34 3261.22 68.55 o 1 3 1 5912.82 5621.55 102.54 o 2 3 1 33249.34 36764.91 694.42 o 3 3 1 5280.35 6435.63 192.30 o 4 3 1 10998.82 10746.47 397.41 o 5 3 1 17366.07 17146.96 490.32 o 6 3 1 12636.62 12662.24 223.75 o 7 3 1 1476.57 1598.24 51.65 o 8 3 1 2870.30 2763.88 63.03 o 9 3 1 24567.93 25139.24 721.38 o 10 3 1 10844.28 11558.78 303.36 o 11 3 1 313.62 1126.94 354.21 o 12 3 1 1632.45 1626.01 101.15 o 13 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8692.80 8702.45 215.19 o -8 5 1 117.74 165.00 57.32 o -7 5 1 8025.33 8353.33 262.41 o -6 5 1 54787.90 55993.10 1893.14 o -5 5 1 31966.64 31601.71 610.32 o -4 5 1 7628.35 7644.45 149.69 o -3 5 1 20720.87 22338.59 416.39 o -2 5 1 47140.42 49078.70 1240.58 o -1 5 1 17224.35 17115.64 319.67 o 0 5 1 1296.01 1733.55 163.63 o 1 5 1 7876.73 7663.27 144.92 o 2 5 1 28587.05 30334.39 667.41 o 3 5 1 7084.94 7690.25 272.10 o 4 5 1 16460.33 16596.58 460.64 o 5 5 1 68353.30 69496.34 2483.25 o 6 5 1 32349.44 33019.92 1042.86 o 7 5 1 1198.83 1271.07 104.66 o 8 5 1 4735.43 4561.39 165.73 o 9 5 1 23833.29 23229.73 658.11 o 10 5 1 18431.54 18550.87 558.07 o 11 5 1 2356.66 3254.66 320.58 o 12 5 1 50.57 62.35 53.86 o -12 6 1 1858.79 1809.08 139.21 o -11 6 1 1901.37 1886.77 121.36 o -10 6 1 961.32 1142.77 93.51 o -9 6 1 8129.59 8598.03 253.96 o -8 6 1 18373.41 18724.42 571.45 o -7 6 1 41073.87 41177.22 1335.23 o -6 6 1 6434.03 6708.09 193.50 o -5 6 1 5417.82 5487.47 92.98 o -4 6 1 49419.51 49415.06 1178.05 o 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