#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202420.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_2202420_Fobs loop_ _publ_author_name 'Hu, Xue-Lei' 'Li, Yi-Zhi' 'Luo, Qin-Hui' 'Mei, Guang-Quan' 'Wang, Zhi-Lin' _publ_section_title ; Aqua[5,17-dihydroxy-11,23-dimethylbicyclo[18.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),21,23-octaene-25,26-diolato]dinitrato-\k^2^O,O';\kO-gadolinium nitrate--methanol--water (1/0.5/1.75) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m491 _journal_page_last m493 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.630 _cell_angle_gamma 90.000 _cell_length_a 24.2810 _cell_length_b 17.3390 _cell_length_c 17.7150 _exptl_crystal_F_000 3404.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cf6259Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF6259 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 799.39 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 542616.63 426309.94 1331.15 o 6 0 0 92244.00 104982.45 8792.96 o 8 0 0 120492.73 126116.46 9444.49 o 10 0 0 9635.81 11679.35 907.27 o 12 0 0 33750.44 35641.54 3474.13 o 14 0 0 28205.06 28392.24 2393.76 o 16 0 0 4278.65 4547.07 412.32 o 18 0 0 6855.15 7106.91 542.05 o 20 0 0 9842.74 9527.94 697.39 o 22 0 0 9303.68 9342.03 690.78 o 24 0 0 4032.88 3525.78 475.94 o 26 0 0 10656.93 11852.29 907.27 o 28 0 0 114.51 391.66 344.56 o 3 1 0 229344.33 270143.22 9160.36 o 5 1 0 114668.80 109443.13 3255.57 o 7 1 0 2693.15 2344.13 103.98 o 9 1 0 45349.44 49020.81 2104.53 o 11 1 0 56281.77 54788.55 2072.46 o 13 1 0 1884.60 1863.59 191.98 o 15 1 0 60504.74 64096.54 2278.80 o 17 1 0 29656.92 27608.40 1150.61 o 19 1 0 32.02 145.74 180.03 o 21 1 0 7978.54 7890.10 496.68 o 23 1 0 14713.54 13766.01 598.51 o 25 1 0 3547.15 3682.58 389.15 o 27 1 0 2141.55 2372.71 350.68 o 29 1 0 5693.56 4822.35 437.36 o 0 2 0 321049.34 325099.25 8460.38 o 2 2 0 92995.20 103548.02 569.64 o 4 2 0 40113.99 48536.70 618.35 o 6 2 0 132666.89 131904.16 1837.97 o 8 2 0 644.30 974.63 112.34 o 10 2 0 39.20 149.20 71.52 o 12 2 0 76848.38 80392.56 2272.75 o 14 2 0 21513.74 20416.09 764.74 o 16 2 0 3170.50 3198.70 187.01 o 18 2 0 23223.08 21287.27 473.04 o 20 2 0 26463.95 23367.42 701.10 o 22 2 0 1553.71 1458.34 269.83 o 24 2 0 3771.09 3935.97 399.76 o 26 2 0 7414.72 6618.51 480.93 o 28 2 0 966.29 763.73 236.87 o 1 3 0 27725.56 23170.10 332.35 o 3 3 0 264303.38 290132.84 1745.90 o 5 3 0 162908.05 156617.13 1398.93 o 7 3 0 8440.65 13605.14 357.92 o 9 3 0 28430.40 33111.25 721.82 o 11 3 0 90470.28 83080.05 1703.31 o 13 3 0 281.90 556.22 97.85 o 15 3 0 15067.18 14547.86 493.64 o 17 3 0 5860.82 6128.02 283.75 o 19 3 0 325.88 361.06 148.47 o 21 3 0 7617.21 7932.83 472.16 o 23 3 0 14335.24 13783.23 622.20 o 25 3 0 1424.05 1249.59 285.09 o 27 3 0 1011.21 1359.63 763.08 o 0 4 0 58817.49 65311.73 1652.58 o 2 4 0 3837.00 3512.64 107.77 o 4 4 0 21155.99 22393.05 488.11 o 6 4 0 149955.08 158903.02 1499.92 o 8 4 0 32826.53 31256.84 484.21 o 10 4 0 28210.38 30163.98 801.64 o 12 4 0 34031.18 34236.54 907.60 o 14 4 0 14653.14 14577.59 504.30 o 16 4 0 1215.91 1399.60 155.64 o 18 4 0 22118.92 21511.02 870.62 o 20 4 0 13705.65 12621.95 428.77 o 22 4 0 23.77 0.00 194.25 o 24 4 0 2739.32 3391.71 375.86 o 26 4 0 1931.60 2145.90 586.25 o 28 4 0 919.65 1375.22 326.30 o 1 5 0 277.37 288.48 47.05 o 3 5 0 1018.91 1187.40 87.34 o 5 5 0 30457.23 32386.18 439.48 o 7 5 0 16315.51 16165.59 338.87 o 9 5 0 55237.32 58449.46 848.25 o 11 5 0 12035.81 11576.51 262.99 o 13 5 0 1482.54 1423.10 92.45 o 15 5 0 210.24 492.98 113.42 o 17 5 0 10070.01 9410.83 306.26 o 19 5 0 1777.05 1873.42 199.33 o 21 5 0 1953.89 2205.28 300.43 o 23 5 0 5078.51 5086.10 372.99 o 25 5 0 709.23 753.11 274.19 o 27 5 0 463.66 527.00 323.49 o 0 6 0 28052.32 31258.34 1769.09 o 2 6 0 18464.53 19586.42 503.18 o 4 6 0 15306.17 15460.20 211.81 o 6 6 0 58954.04 59313.30 976.77 o 8 6 0 13876.96 15350.79 294.90 o 10 6 0 1455.04 1573.48 145.24 o 12 6 0 2237.42 2121.68 120.57 o 14 6 0 1382.49 1541.51 110.76 o 16 6 0 623.41 902.72 142.52 o 18 6 0 342.76 312.18 145.91 o 20 6 0 11.07 0.00 157.89 o 22 6 0 19.95 0.00 192.16 o 24 6 0 261.20 473.22 236.80 o 26 6 0 648.51 911.16 291.98 o 1 7 0 6078.18 8793.69 318.34 o 3 7 0 332.09 238.99 66.35 o 5 7 0 7756.26 7161.22 148.66 o 7 7 0 16495.12 16232.34 262.44 o 9 7 0 15309.86 14932.59 357.46 o 11 7 0 707.16 642.16 83.62 o 13 7 0 238.08 224.19 83.29 o 15 7 0 367.24 523.79 101.09 o 17 7 0 861.15 1323.16 142.67 o 19 7 0 4299.63 4388.53 261.91 o 21 7 0 2886.30 2476.70 285.27 o 23 7 0 170.08 191.92 242.91 o 25 7 0 43.08 321.43 388.77 o 27 7 0 45.01 4.50 287.87 o 0 8 0 30883.35 32778.30 904.37 o 2 8 0 27176.14 25295.60 450.46 o 4 8 0 689.82 991.35 177.67 o 6 8 0 3359.05 2933.17 188.79 o 8 8 0 6093.24 6010.38 145.33 o 10 8 0 519.93 443.74 82.30 o 12 8 0 168.04 413.75 87.96 o 14 8 0 924.33 1289.05 124.39 o 16 8 0 2139.34 2089.46 153.01 o 18 8 0 3670.93 3277.51 243.43 o 20 8 0 902.46 1222.23 200.23 o 22 8 0 18.69 330.33 259.04 o 24 8 0 7.32 181.73 304.07 o 26 8 0 130.54 522.20 274.78 o 1 9 0 356.08 760.21 65.47 o 3 9 0 14579.35 13967.36 243.13 o 5 9 0 437.69 616.82 103.16 o 7 9 0 5254.37 5951.74 286.72 o 9 9 0 28209.89 27691.53 637.33 o 11 9 0 30224.28 31725.47 491.88 o 13 9 0 1230.07 1146.38 102.04 o 15 9 0 3290.50 3073.94 219.25 o 17 9 0 4479.83 4863.99 402.52 o 19 9 0 1.55 84.04 154.13 o 21 9 0 2504.27 2451.69 286.32 o 23 9 0 1388.78 1301.26 317.76 o 25 9 0 52.04 135.85 309.03 o 0 10 0 18493.38 18350.95 833.73 o 2 10 0 16222.83 16848.01 405.14 o 4 10 0 6984.66 7404.72 234.00 o 6 10 0 14887.04 14797.17 511.14 o 8 10 0 11539.70 10530.45 543.55 o 10 10 0 887.96 947.87 107.36 o 12 10 0 12725.69 11965.35 399.00 o 14 10 0 9699.70 9693.83 319.91 o 16 10 0 256.93 347.36 137.07 o 18 10 0 3200.60 3145.47 261.44 o 20 10 0 4842.27 4458.47 311.69 o 22 10 0 353.35 741.16 273.43 o 24 10 0 1602.43 1752.21 472.22 o 1 11 0 12353.91 13846.28 561.02 o 3 11 0 45361.29 41905.40 510.77 o 5 11 0 22652.00 24575.51 430.78 o 7 11 0 27.93 333.51 111.49 o 9 11 0 53613.11 54083.32 1868.84 o 11 11 0 38825.49 35169.95 981.43 o 13 11 0 515.72 713.76 136.85 o 15 11 0 12746.23 12104.64 433.03 o 17 11 0 5220.43 4775.27 301.47 o 19 11 0 242.42 368.78 222.02 o 21 11 0 678.97 622.52 254.94 o 23 11 0 4097.01 4597.47 641.20 o 0 12 0 27797.54 27619.43 1324.96 o 2 12 0 110.12 318.14 139.90 o 4 12 0 9868.98 8442.09 294.09 o 6 12 0 11597.36 10667.62 380.41 o 8 12 0 22890.61 21680.18 537.34 o 10 12 0 5.12 0.00 149.61 o 12 12 0 28393.88 27884.57 512.16 o 14 12 0 25806.20 23636.21 1458.30 o 16 12 0 5.89 138.69 173.89 o 18 12 0 4134.88 4486.05 403.12 o 20 12 0 5629.75 6510.56 487.80 o 22 12 0 1663.43 2235.94 499.08 o 1 13 0 11785.25 10638.36 383.85 o 3 13 0 30902.57 28836.07 679.17 o 5 13 0 8873.00 8519.00 369.43 o 7 13 0 2023.52 2100.22 197.71 o 9 13 0 18997.22 19109.10 543.26 o 11 13 0 9871.05 9151.69 391.53 o 13 13 0 3246.40 2830.93 289.79 o 15 13 0 20715.88 19082.87 685.93 o 17 13 0 8276.92 7739.32 466.83 o 19 13 0 4.23 401.58 383.40 o 21 13 0 3481.33 4385.12 628.81 o 0 14 0 31144.21 30877.61 1145.24 o 2 14 0 9728.38 8696.55 523.67 o 4 14 0 1550.09 1266.81 199.77 o 6 14 0 25059.51 24567.76 796.10 o 8 14 0 13470.66 13445.48 490.13 o 10 14 0 1012.04 837.49 196.24 o 12 14 0 24557.05 22659.90 616.75 o 14 14 0 14795.50 14431.36 634.67 o 16 14 0 3.81 0.00 224.25 o 18 14 0 7090.91 7636.36 493.70 o 1 15 0 5736.23 5201.72 349.40 o 3 15 0 25390.46 23967.70 603.91 o 5 15 0 15576.42 16245.04 711.50 o 7 15 0 1397.54 1283.91 200.70 o 9 15 0 21390.44 20530.60 1031.29 o 11 15 0 8375.39 7826.68 391.54 o 13 15 0 1953.19 2195.71 275.13 o 15 15 0 9207.18 9320.43 633.76 o 17 15 0 8146.53 8368.84 545.40 o 19 15 0 621.18 1510.46 494.12 o 0 16 0 16218.13 15630.92 889.91 o 2 16 0 10338.96 9647.70 585.01 o 4 16 0 113.94 359.47 184.03 o 6 16 0 15835.63 16125.88 547.22 o 8 16 0 6568.28 5682.72 357.94 o 10 16 0 74.43 196.97 189.22 o 12 16 0 5588.75 5379.56 356.45 o 14 16 0 3739.91 3722.82 406.65 o 16 16 0 16.04 686.08 299.16 o 18 16 0 4604.85 5457.40 479.96 o 1 17 0 1897.04 1390.57 281.53 o 3 17 0 15137.88 13848.94 621.79 o 5 17 0 10202.18 9670.60 423.00 o 7 17 0 400.92 253.22 196.25 o 9 17 0 7275.20 7280.34 423.91 o 11 17 0 3929.89 4039.19 333.53 o 13 17 0 366.09 886.30 405.29 o 15 17 0 3198.16 3394.47 406.60 o 17 17 0 2489.93 3388.76 675.08 o 0 18 0 6298.64 7238.29 795.72 o 2 18 0 2448.66 2121.19 358.36 o 4 18 0 858.44 844.15 281.48 o 6 18 0 8506.35 9061.78 460.38 o 8 18 0 4468.14 4397.06 352.24 o 10 18 0 618.83 652.08 232.16 o 12 18 0 33.25 358.55 245.08 o 14 18 0 1659.06 1914.90 345.57 o 1 19 0 296.51 81.01 436.28 o 3 19 0 1984.67 1888.69 378.31 o 5 19 0 1787.71 2090.12 344.65 o 7 19 0 9.64 0.00 188.86 o 9 19 0 644.85 897.19 320.81 o 11 19 0 266.26 730.83 309.18 o 13 19 0 2.36 455.69 228.75 o 0 20 0 663.58 520.56 503.21 o 2 20 0 13.75 252.17 351.09 o 4 20 0 77.70 634.17 322.25 o 6 20 0 119.30 174.90 250.34 o 8 20 0 212.89 89.13 249.74 o 10 20 0 0.41 225.90 240.32 o 1 21 0 0.02 0.00 477.18 o 3 21 0 41.20 108.91 365.72 o 5 21 0 352.63 512.96 312.75 o -29 1 1 21.25 423.25 286.30 o -27 1 1 679.59 808.21 247.12 o -25 1 1 2.21 174.87 224.72 o -23 1 1 1617.28 1396.69 252.21 o -21 1 1 452.58 485.31 214.47 o -19 1 1 1008.93 1153.81 223.88 o -17 1 1 3938.55 3859.55 186.14 o -15 1 1 4899.43 5588.84 206.40 o -13 1 1 6665.51 6846.20 547.07 o -11 1 1 1494.53 1820.26 93.86 o -9 1 1 527.82 581.01 162.85 o -7 1 1 15202.66 17395.11 677.29 o -5 1 1 141574.28 151920.88 2789.62 o -3 1 1 6019.29 11903.20 366.26 o -1 1 1 53394.66 37980.82 200.40 o 1 1 1 24655.57 15747.07 121.88 o 3 1 1 8832.05 17234.57 414.38 o 5 1 1 26210.76 22331.66 797.23 o 7 1 1 26091.96 23076.00 611.53 o 9 1 1 4045.67 3843.47 160.05 o 11 1 1 10423.30 12786.62 782.20 o 13 1 1 24857.06 24952.91 767.65 o 15 1 1 39.08 364.78 152.23 o 17 1 1 2933.30 2840.37 251.76 o 19 1 1 33.71 0.00 168.02 o 21 1 1 0.86 165.47 192.21 o 23 1 1 146.01 41.18 210.05 o 25 1 1 329.04 711.84 274.00 o 27 1 1 29.89 341.50 251.22 o -28 2 1 178.72 752.33 280.47 o -26 2 1 609.80 960.86 424.71 o -24 2 1 2690.43 2199.55 302.54 o -22 2 1 2671.44 2527.22 259.60 o -20 2 1 5022.11 4732.52 327.83 o -18 2 1 6846.72 6163.16 278.86 o -16 2 1 567.72 819.77 84.81 o -14 2 1 2943.04 2911.17 107.60 o -12 2 1 24709.61 25140.38 771.37 o -10 2 1 54313.72 52982.75 1425.79 o -8 2 1 12.35 126.14 59.03 o -6 2 1 472.10 390.42 52.37 o -4 2 1 49995.88 50533.23 968.01 o -2 2 1 12258.45 18495.76 207.06 o 0 2 1 6361.61 11276.25 189.72 o 2 2 1 51399.26 47739.65 500.40 o 4 2 1 77957.08 79088.80 844.15 o 6 2 1 40495.73 38045.95 605.63 o 8 2 1 492.60 708.68 201.48 o 10 2 1 58862.32 62336.82 2451.60 o 12 2 1 4164.47 4180.37 181.40 o 14 2 1 15944.83 16101.87 1267.68 o 16 2 1 9167.38 8353.26 924.62 o 18 2 1 483.40 566.03 160.83 o 20 2 1 5816.04 5501.41 276.97 o 22 2 1 2198.08 2207.75 339.45 o 24 2 1 911.99 1158.95 418.10 o 26 2 1 95.47 202.05 247.46 o 28 2 1 907.50 903.33 303.01 o -29 3 1 67.54 133.05 259.67 o -27 3 1 1835.41 2419.48 352.64 o -25 3 1 1204.04 1003.19 262.34 o -23 3 1 2324.91 2444.65 324.78 o -21 3 1 11305.38 10273.44 490.44 o -19 3 1 1029.96 779.86 147.06 o -17 3 1 3459.78 3642.26 312.23 o -15 3 1 34844.56 35500.94 743.64 o -13 3 1 21470.93 23434.15 647.46 o -11 3 1 135.65 250.38 63.27 o -9 3 1 89794.03 86703.49 1677.13 o -7 3 1 74728.96 79892.26 1608.95 o -5 3 1 35122.58 33780.32 829.02 o -3 3 1 232.96 495.26 64.58 o -1 3 1 144393.14 147977.64 1388.95 o 1 3 1 40990.08 41639.78 398.03 o 3 3 1 64836.41 61043.12 300.22 o 5 3 1 67081.07 73831.33 391.83 o 7 3 1 1533.26 1432.15 78.02 o 9 3 1 6708.09 7288.41 309.03 o 11 3 1 57616.14 55906.06 823.08 o 13 3 1 31859.10 30205.98 773.50 o 15 3 1 2782.32 3353.28 187.30 o 17 3 1 4339.67 4362.79 236.00 o 19 3 1 6341.30 5444.86 405.79 o 21 3 1 736.37 848.01 185.35 o 23 3 1 326.99 457.26 248.77 o 25 3 1 2667.04 2897.29 374.29 o 27 3 1 7.01 220.88 270.61 o -28 4 1 880.13 1239.73 322.15 o -26 4 1 871.79 1089.02 280.35 o -24 4 1 9935.73 9183.95 1001.05 o -22 4 1 6341.10 6680.26 430.32 o -20 4 1 1032.70 727.50 179.38 o -18 4 1 18461.53 16658.52 574.47 o -16 4 1 22903.08 24344.66 572.74 o -14 4 1 3208.54 3233.09 121.94 o -12 4 1 54054.61 59470.02 835.18 o -10 4 1 183882.56 181654.61 2336.76 o -8 4 1 37839.43 41471.15 1112.63 o -6 4 1 1259.91 1514.03 78.44 o -4 4 1 13243.22 16709.16 432.80 o -2 4 1 29305.60 37087.35 588.66 o 0 4 1 7213.71 10779.38 504.71 o 2 4 1 4015.54 3487.07 163.92 o 4 4 1 30021.54 31140.52 246.09 o 6 4 1 28542.45 31429.37 333.26 o 8 4 1 117171.98 111649.21 991.15 o 10 4 1 57396.52 59615.62 1157.93 o 12 4 1 6752.88 6522.18 193.88 o 14 4 1 40044.34 38346.36 2039.05 o 16 4 1 26883.59 25724.74 722.33 o 18 4 1 553.73 646.61 165.51 o 20 4 1 8685.31 8151.29 368.69 o 22 4 1 4879.86 4477.60 419.75 o 24 4 1 598.99 792.27 269.60 o 26 4 1 1326.85 1316.42 500.32 o 28 4 1 2089.53 2023.05 370.98 o -27 5 1 2796.82 2931.18 392.80 o -25 5 1 2053.06 1939.56 317.42 o -23 5 1 636.58 801.49 259.95 o -21 5 1 32780.98 30086.59 817.45 o -19 5 1 31674.23 30022.28 1078.93 o -17 5 1 2649.57 2719.77 170.50 o -15 5 1 42825.68 43182.37 808.15 o -13 5 1 25669.06 25028.86 628.17 o -11 5 1 943.34 996.89 84.98 o -9 5 1 55182.36 54778.19 1010.04 o -7 5 1 119195.80 115768.16 2228.17 o -5 5 1 1594.94 1627.71 101.89 o -3 5 1 31530.95 33648.85 771.80 o -1 5 1 14543.25 14215.94 397.87 o 1 5 1 84058.13 82172.41 653.51 o 3 5 1 424.18 204.30 46.70 o 5 5 1 77449.61 87061.40 1127.50 o 7 5 1 11081.29 9217.64 249.01 o 9 5 1 34796.96 34553.13 316.38 o 11 5 1 23368.50 23688.15 532.57 o 13 5 1 19912.21 19049.28 515.11 o 15 5 1 912.77 870.78 112.86 o 17 5 1 20109.90 17199.13 757.43 o 19 5 1 21762.12 20056.51 652.05 o 21 5 1 1421.89 1178.32 180.42 o 23 5 1 3096.79 2952.68 407.77 o 25 5 1 4720.46 4934.90 451.08 o 27 5 1 849.76 1240.20 310.83 o -28 6 1 1345.32 1699.37 332.02 o -26 6 1 796.18 646.32 264.05 o -24 6 1 7220.66 6387.28 484.92 o -22 6 1 7715.39 7881.07 475.22 o -20 6 1 4253.86 3732.19 313.16 o -18 6 1 30092.81 28554.19 1367.28 o -16 6 1 15241.61 14512.82 463.90 o -14 6 1 1237.89 1269.85 113.30 o -12 6 1 39302.21 38319.63 648.17 o -10 6 1 64657.29 63252.58 931.79 o -8 6 1 30648.78 30882.07 722.72 o -6 6 1 81263.55 82231.56 2225.95 o -4 6 1 241527.52 253145.11 4301.19 o -2 6 1 127.68 336.98 52.22 o 0 6 1 24594.43 21925.61 504.82 o 2 6 1 58457.12 66854.48 1509.82 o 4 6 1 60009.40 56923.82 1133.15 o 6 6 1 8688.87 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