#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208886.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_2208886_Fobs loop_ _publ_author_name 'Meng, Ze-Rong' 'Zhang, Quan-Zheng' 'Wu, Xiao-Yuan' 'Chen, Li-Juan' 'Lu, Can-Zhong' _publ_section_title ; Poly[aquabis(\m~4~-benzene-1,2-dicarboxylato)(\m~3~-benzene-1,2-dicarboxylato)digadolinium(III)] ; _journal_coeditor_code HB2010 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1033 _journal_page_last m1035 _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 107.048 _cell_angle_gamma 90.000 _cell_length_a 7.9786 _cell_length_b 26.4255 _cell_length_c 11.6508 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hb2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.39 _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 3329.88 3362.35 184.26 o 3 0 0 87.66 183.40 153.69 o 4 0 0 45571.55 46388.23 1284.63 o 5 0 0 593.00 862.11 160.61 o 6 0 0 89680.76 93909.51 3486.03 o 7 0 0 8209.30 9082.29 765.81 o 8 0 0 629.10 621.16 249.95 o 9 0 0 2690.48 3041.97 564.78 o 2 1 0 2246.73 2471.31 87.75 o 3 1 0 62398.21 61439.23 984.61 o 4 1 0 963.11 1103.30 107.88 o 5 1 0 14298.65 14220.73 548.16 o 6 1 0 5987.98 7214.63 421.40 o 7 1 0 25099.78 26217.92 1073.66 o 8 1 0 299.99 324.93 152.29 o 9 1 0 21572.97 20506.38 1315.10 o 1 2 0 108.02 104.77 12.41 o 2 2 0 22440.33 21729.42 575.89 o 3 2 0 451.03 644.26 86.42 o 4 2 0 46131.95 48605.58 1095.06 o 5 2 0 314.31 371.36 72.29 o 6 2 0 74985.71 80295.27 1491.60 o 7 2 0 7082.67 6906.58 421.31 o 8 2 0 221.82 137.21 111.62 o 9 2 0 951.03 1140.20 348.66 o 1 3 0 30048.74 31573.48 561.27 o 2 3 0 239.05 250.91 23.94 o 3 3 0 44126.14 44425.86 757.82 o 4 3 0 8065.91 8281.02 380.92 o 5 3 0 9313.23 9054.47 452.53 o 6 3 0 4534.37 5089.02 346.68 o 7 3 0 4386.59 4488.54 313.53 o 8 3 0 1156.39 1141.05 180.89 o 9 3 0 14985.50 13643.78 977.08 o 0 4 0 22290.04 16849.35 524.47 o 1 4 0 24734.45 26038.86 485.81 o 2 4 0 9037.19 9236.68 229.16 o 3 4 0 17.70 25.75 16.98 o 4 4 0 20080.31 21599.60 783.41 o 5 4 0 5625.80 5588.63 328.94 o 6 4 0 24318.21 26050.14 717.08 o 7 4 0 1046.85 1035.84 171.24 o 8 4 0 777.80 813.43 169.47 o 9 4 0 83.71 114.91 137.52 o 1 5 0 32.92 51.94 23.67 o 2 5 0 32050.03 34666.05 1016.46 o 3 5 0 2341.94 2204.35 133.10 o 4 5 0 11730.49 10905.66 351.46 o 5 5 0 2643.94 2621.08 199.85 o 6 5 0 13.07 149.70 72.00 o 7 5 0 1516.93 1540.45 191.38 o 8 5 0 7231.60 7181.99 431.11 o 9 5 0 3076.85 2690.42 368.36 o 0 6 0 440.48 467.61 94.76 o 1 6 0 57073.10 54324.88 1769.02 o 2 6 0 344.12 408.69 63.05 o 3 6 0 1233.81 1218.06 72.77 o 4 6 0 1.61 36.21 47.13 o 5 6 0 20605.12 21327.85 739.46 o 6 6 0 3801.32 3774.51 286.22 o 7 6 0 2268.24 2399.54 236.05 o 8 6 0 368.15 321.91 145.43 o 9 6 0 603.19 563.84 119.54 o 1 7 0 11376.72 10622.62 392.19 o 2 7 0 44197.22 45725.33 866.84 o 3 7 0 8908.70 10070.33 309.51 o 4 7 0 29975.95 32187.76 748.40 o 5 7 0 1995.97 2351.02 246.06 o 6 7 0 7824.50 8045.96 404.93 o 7 7 0 1581.13 1481.69 198.93 o 8 7 0 10605.16 9935.92 540.08 o 9 7 0 77.49 76.71 105.06 o 0 8 0 13750.13 13510.84 598.25 o 1 8 0 58200.58 56761.31 1265.80 o 2 8 0 4688.92 5128.38 268.35 o 3 8 0 4103.34 4478.06 172.32 o 4 8 0 3998.71 4470.45 253.11 o 5 8 0 31893.88 36079.06 1225.89 o 6 8 0 297.10 289.35 91.01 o 7 8 0 3871.40 3694.02 295.27 o 8 8 0 12.89 159.71 119.51 o 9 8 0 2864.64 2575.78 299.92 o 1 9 0 34602.92 34573.51 609.71 o 2 9 0 50996.76 52911.91 1911.49 o 3 9 0 26253.45 29523.46 588.53 o 4 9 0 18746.57 20130.74 558.99 o 5 9 0 65.52 132.33 94.09 o 6 9 0 5982.11 5946.57 366.06 o 7 9 0 10915.31 11467.79 532.76 o 8 9 0 10156.94 10435.33 548.93 o 9 9 0 1764.83 1539.00 289.84 o 0 10 0 14668.96 14698.65 677.00 o 1 10 0 17383.53 16898.54 497.99 o 2 10 0 57.35 83.15 45.40 o 3 10 0 18.97 88.19 57.48 o 4 10 0 3801.44 4097.55 248.09 o 5 10 0 24547.57 27749.40 999.23 o 6 10 0 8967.41 8974.85 431.86 o 7 10 0 2876.98 3132.89 273.30 o 8 10 0 387.35 324.64 198.73 o 9 10 0 4278.06 4259.29 464.71 o 1 11 0 24912.90 24900.11 752.87 o 2 11 0 10221.22 9963.93 362.80 o 3 11 0 26540.65 30096.10 1129.57 o 4 11 0 6119.55 6668.33 359.32 o 5 11 0 750.63 904.92 147.21 o 6 11 0 3906.98 3922.35 472.25 o 7 11 0 9636.48 10023.13 475.51 o 8 11 0 2159.31 2305.02 277.42 o 9 11 0 3382.16 3266.75 333.10 o 0 12 0 18496.76 19408.09 884.36 o 1 12 0 22.98 48.27 41.47 o 2 12 0 206.59 370.52 58.62 o 3 12 0 298.82 310.19 71.80 o 4 12 0 1299.89 1242.46 78.14 o 5 12 0 6261.03 6514.53 380.76 o 6 12 0 16312.10 17902.46 839.92 o 7 12 0 245.41 307.05 119.42 o 8 12 0 54.30 71.67 79.26 o 9 12 0 368.54 205.53 129.76 o 1 13 0 3070.09 2517.68 175.50 o 2 13 0 7527.12 8320.31 313.75 o 3 13 0 4335.49 4288.59 208.60 o 4 13 0 24.06 51.35 34.39 o 5 13 0 271.11 222.65 85.40 o 6 13 0 351.71 324.41 219.11 o 7 13 0 2621.39 2094.35 229.72 o 8 13 0 61.11 84.91 65.83 o 9 13 0 3208.84 3064.84 357.53 o 0 14 0 9523.97 10101.50 530.92 o 1 14 0 6879.62 4691.80 228.03 o 2 14 0 32.89 54.44 61.98 o 3 14 0 310.52 290.69 63.53 o 4 14 0 382.10 335.82 57.01 o 5 14 0 4330.60 4641.93 293.59 o 6 14 0 5547.88 6095.10 443.10 o 7 14 0 938.43 1055.20 157.32 o 8 14 0 917.93 662.02 175.08 o 9 14 0 277.09 258.51 124.66 o 1 15 0 2517.36 1838.14 198.50 o 2 15 0 16157.09 16900.52 566.29 o 3 15 0 8.08 124.92 60.61 o 4 15 0 9884.80 10378.17 373.52 o 5 15 0 914.69 1264.23 325.81 o 6 15 0 640.98 526.18 97.39 o 7 15 0 7.46 42.99 88.80 o 8 15 0 6112.52 6216.63 422.92 o 0 16 0 15.75 93.18 76.48 o 1 16 0 34105.82 24811.22 1699.00 o 2 16 0 2568.04 2589.63 194.49 o 3 16 0 1346.31 1253.97 120.61 o 4 16 0 270.27 229.91 59.06 o 5 16 0 30322.28 32979.61 1323.04 o 6 16 0 17.27 57.72 70.38 o 7 16 0 7487.66 7357.10 507.27 o 8 16 0 2520.91 2356.68 316.64 o 1 17 0 274.20 251.97 86.28 o 2 17 0 38780.36 39282.80 1110.12 o 3 17 0 86.11 123.69 65.40 o 4 17 0 20732.21 23262.74 648.01 o 5 17 0 118.28 183.65 96.48 o 6 17 0 1977.13 2128.45 192.11 o 7 17 0 1336.37 1376.48 203.96 o 8 17 0 18472.21 19246.13 730.57 o 0 18 0 41.28 77.60 64.14 o 1 18 0 51226.08 47097.57 2014.96 o 2 18 0 1231.16 1150.91 160.53 o 3 18 0 733.23 614.36 108.78 o 4 18 0 384.28 439.99 88.86 o 5 18 0 55247.83 64187.39 1824.23 o 6 18 0 4.66 115.11 69.85 o 7 18 0 7582.72 8229.58 464.03 o 8 18 0 1803.56 1559.07 239.46 o 1 19 0 277.34 173.68 94.28 o 2 19 0 40446.05 36533.16 1364.80 o 3 19 0 1321.01 1373.95 148.23 o 4 19 0 37216.71 43228.61 1007.04 o 5 19 0 1020.03 1008.12 155.61 o 6 19 0 723.15 696.07 150.77 o 7 19 0 884.34 699.61 171.83 o 8 19 0 19931.21 20653.45 689.69 o 0 20 0 239.01 187.29 109.55 o 1 20 0 35079.29 35978.22 1260.88 o 2 20 0 235.27 259.34 124.80 o 3 20 0 31.51 62.32 57.30 o 4 20 0 26.03 56.87 91.22 o 5 20 0 39344.27 45859.61 1179.53 o 6 20 0 1740.72 1503.25 184.65 o 7 20 0 8273.91 8989.43 476.74 o 8 20 0 1135.40 1156.74 188.81 o 1 21 0 608.95 454.46 131.45 o 2 21 0 17562.71 14187.96 483.82 o 3 21 0 4725.13 4557.24 343.43 o 4 21 0 26543.34 29493.57 989.29 o 5 21 0 1726.66 1451.10 187.85 o 6 21 0 1229.17 1052.47 142.09 o 7 21 0 3.56 69.38 77.85 o 0 22 0 12545.84 13804.12 614.15 o 1 22 0 20224.19 23819.01 886.42 o 2 22 0 2091.92 1457.06 179.02 o 3 22 0 30.08 78.86 96.86 o 4 22 0 953.06 996.71 151.34 o 5 22 0 11290.13 11878.20 480.15 o 6 22 0 4347.68 4375.33 305.22 o 7 22 0 5298.89 5358.20 407.08 o 1 23 0 1539.85 1542.03 160.21 o 2 23 0 4900.31 4248.10 252.89 o 3 23 0 11033.36 10420.74 774.36 o 4 23 0 6078.03 6527.67 456.26 o 5 23 0 901.59 697.79 169.33 o 6 23 0 0.06 85.77 89.87 o 7 23 0 1991.80 1784.96 216.77 o 0 24 0 17016.08 19420.58 1485.35 o 1 24 0 1825.90 1713.01 163.02 o 2 24 0 6576.25 6101.22 559.58 o 3 24 0 269.26 192.49 121.67 o 4 24 0 6288.81 6334.02 348.90 o 5 24 0 1409.95 1293.90 177.81 o 6 24 0 9006.92 9457.06 535.95 o 7 24 0 1261.07 1003.33 310.19 o 1 25 0 8081.03 8563.95 467.47 o 2 25 0 8.26 92.74 64.54 o 3 25 0 11490.98 9379.30 520.77 o 4 25 0 120.11 170.71 89.14 o 5 25 0 1909.52 1797.82 207.72 o 6 25 0 1387.21 1589.90 224.51 o 0 26 0 16000.50 18728.30 1363.57 o 1 26 0 46.11 123.79 61.22 o 2 26 0 2825.09 3115.61 242.51 o 3 26 0 22.58 -3.89 98.80 o 4 26 0 5032.13 4849.29 498.18 o 5 26 0 270.53 285.27 139.28 o 6 26 0 11958.33 13245.56 807.37 o 1 27 0 5963.66 6162.52 321.34 o 2 27 0 2784.13 2635.45 220.44 o 3 27 0 10218.23 9717.04 647.55 o 4 27 0 1669.63 1186.70 202.31 o 5 27 0 1594.40 1614.32 224.22 o 6 27 0 1766.37 1356.55 330.98 o 0 28 0 17290.65 20971.48 1188.07 o 1 28 0 234.51 218.35 96.98 o 2 28 0 720.51 653.72 128.86 o 3 28 0 107.92 96.88 74.30 o 4 28 0 2836.17 2772.19 286.54 o 5 28 0 799.07 592.33 157.19 o 1 29 0 2830.04 3066.63 215.97 o 2 29 0 2566.05 2764.07 227.69 o 3 29 0 6189.65 7119.49 395.78 o 4 29 0 338.64 166.73 86.77 o 5 29 0 307.75 193.15 97.96 o 0 30 0 2642.58 2427.21 491.39 o 1 30 0 470.67 373.85 106.23 o 2 30 0 56.52 87.26 62.53 o 3 30 0 1.84 79.50 76.83 o 4 30 0 826.03 595.21 203.46 o 1 31 0 958.04 888.18 146.00 o 2 31 0 550.09 368.74 127.44 o 3 31 0 245.22 245.24 107.86 o 4 31 0 67.25 69.55 84.06 o 0 32 0 32.84 112.35 121.64 o 1 32 0 8.57 102.26 52.20 o 2 32 0 826.59 827.75 152.84 o 3 32 0 47.36 306.65 161.20 o 1 33 0 12.62 55.56 65.77 o 2 33 0 33.77 134.65 65.47 o 0 34 0 4259.26 4061.98 526.49 o 1 34 0 209.74 362.59 158.25 o -10 1 1 685.12 650.01 211.68 o -9 1 1 1757.09 1677.22 326.55 o -8 1 1 64.39 136.21 91.96 o -7 1 1 0.40 21.19 76.15 o -6 1 1 4100.26 3770.24 217.95 o -5 1 1 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4423.06 178.32 o 3 4 1 90986.72 95163.14 1725.11 o 4 4 1 3862.10 3677.76 197.04 o 5 4 1 787.79 893.28 122.99 o 6 4 1 30.02 217.51 72.25 o 7 4 1 26086.43 26179.00 1007.25 o 8 4 1 1624.14 1208.56 234.26 o 9 4 1 7244.25 5861.08 574.22 o -9 5 1 15455.98 16951.38 712.66 o -8 5 1 5266.43 5265.09 389.84 o -7 5 1 36.60 98.22 81.60 o -6 5 1 30250.22 32639.36 830.78 o -5 5 1 7952.45 8053.32 424.53 o -4 5 1 7714.52 7927.06 288.12 o -3 5 1 24548.47 26260.89 483.93 o -2 5 1 102147.66 106228.48 1677.51 o -1 5 1 3788.71 3828.62 144.11 o 0 5 1 77804.90 60132.47 1580.96 o 1 5 1 57876.26 58611.18 1862.21 o 2 5 1 355.30 500.23 70.32 o 3 5 1 207.63 267.99 62.89 o 4 5 1 76615.90 83133.85 1529.84 o 5 5 1 2156.62 1721.07 194.63 o 6 5 1 18816.45 18843.04 636.96 o 7 5 1 2834.47 3012.05 275.67 o 8 5 1 4165.59 3812.90 320.87 o 9 5 1 210.97 195.96 143.49 o -9 6 1 10546.14 11236.35 717.61 o -8 6 1 8486.73 9311.87 522.10 o -7 6 1 3969.42 4035.37 295.56 o -6 6 1 20566.64 23224.93 689.76 o -5 6 1 14382.44 15991.03 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