#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105254.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_2105254_Fobs loop_ _publ_author_name 'Davies, Kate' 'Bourne, Susan A.' '\"Ohrstr\"om, Lars' 'Oliver, Clive L.' _publ_section_title ; Topological studies of three related metal-organic frameworks of Gd^III^ and 5-nitroisophthalate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 528 _journal_page_last 535 _journal_volume 68 _journal_year 2012 _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 105.208 _cell_angle_gamma 90.000 _cell_length_a 24.9427 _cell_length_b 16.9411 _cell_length_c 25.2889 _exptl_crystal_F_000 5061.68 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hw5022IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 91012v in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1013.01 _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 4 0 0 66473.78 104427.61 1980.22 o 6 0 0 129630.12 122513.01 1779.66 o 8 0 0 13409.45 14017.45 266.46 o 10 0 0 15471.23 13142.40 268.22 o 12 0 0 4797.21 5331.01 202.87 o 14 0 0 49903.09 51664.60 828.92 o 16 0 0 382834.38 402094.66 8183.90 o 18 0 0 9466.22 10410.98 547.23 o 20 0 0 336.24 538.19 276.95 o 22 0 0 57006.18 55358.70 2730.08 o 24 0 0 16974.10 15181.87 793.38 o 26 0 0 36793.58 37034.84 1401.51 o 28 0 0 4608.98 2026.42 870.81 o 30 0 0 40060.43 40070.53 3598.59 o 3 1 0 10924.38 3854.15 715.07 o 5 1 0 116617.47 130885.75 1620.39 o 7 1 0 50331.08 37787.96 396.68 o 9 1 0 85073.53 90447.26 870.01 o 11 1 0 304738.56 311610.06 3867.08 o 13 1 0 11.88 177.07 80.31 o 15 1 0 50819.03 44786.38 630.52 o 17 1 0 41639.71 40913.46 762.52 o 19 1 0 729.95 601.96 130.53 o 21 1 0 59815.18 60528.07 1457.17 o 23 1 0 2893.15 2773.26 421.48 o 25 1 0 1336.47 723.87 391.34 o 27 1 0 38538.54 38923.04 1213.32 o 29 1 0 3488.78 2256.05 713.68 o 31 1 0 2527.19 2528.84 844.45 o 0 2 0 214089.27 10960.19 15658.26 o 2 2 0 17704.25 13971.88 4203.91 o 4 2 0 4769.04 2608.97 62.02 o 6 2 0 16277.22 19700.74 284.58 o 8 2 0 1714.84 3224.71 80.39 o 10 2 0 41607.20 39569.38 460.45 o 12 2 0 37518.60 39439.11 521.89 o 14 2 0 27729.43 26158.48 307.88 o 16 2 0 2966.17 3507.76 133.30 o 18 2 0 43451.17 44813.32 752.44 o 20 2 0 1243.20 951.99 218.03 o 22 2 0 23.21 -241.71 241.71 o 24 2 0 5547.99 4548.75 429.83 o 26 2 0 141.43 776.13 474.36 o 28 2 0 18475.28 18157.11 1017.63 o 30 2 0 15622.72 14929.31 1035.57 o 1 3 0 2633.05 17192.90 428.17 o 3 3 0 15725.67 6356.21 112.60 o 5 3 0 276138.22 248438.45 4003.10 o 7 3 0 37729.07 39393.98 603.71 o 9 3 0 48473.71 38860.53 527.68 o 11 3 0 278540.13 286080.47 3687.08 o 13 3 0 1867.91 1756.69 83.51 o 15 3 0 13.94 -4.02 85.52 o 17 3 0 52.85 187.39 104.36 o 19 3 0 67263.98 67639.98 1262.97 o 21 3 0 55470.57 54592.27 1294.08 o 23 3 0 41743.09 43775.57 1329.85 o 25 3 0 12661.71 12345.13 558.77 o 27 3 0 29834.83 30122.39 936.83 o 29 3 0 2307.30 1914.86 661.00 o 0 4 0 312912.22 340528.28 4909.29 o 2 4 0 3037.64 6215.30 111.57 o 4 4 0 128712.52 122099.62 1952.84 o 6 4 0 182692.78 176666.61 2711.95 o 8 4 0 7109.71 6052.30 108.13 o 10 4 0 247841.09 248536.38 3231.74 o 12 4 0 26601.84 26712.18 341.50 o 14 4 0 5062.47 4688.45 133.51 o 16 4 0 45851.12 44676.54 622.41 o 18 4 0 41784.09 40957.92 784.75 o 20 4 0 11232.50 10728.46 308.66 o 22 4 0 24383.50 24244.89 662.96 o 24 4 0 3323.83 2597.95 444.67 o 26 4 0 25618.38 25114.49 784.17 o 28 4 0 10138.32 9448.12 989.82 o 30 4 0 585.86 -175.49 770.61 o 1 5 0 4930.34 4488.31 106.89 o 3 5 0 90977.02 85481.26 1615.92 o 5 5 0 23084.55 19397.10 375.21 o 7 5 0 323294.47 288598.06 4527.89 o 9 5 0 153745.45 157784.95 2111.81 o 11 5 0 24594.65 21379.97 279.72 o 13 5 0 56918.82 60859.88 812.67 o 15 5 0 32498.97 31431.85 502.17 o 17 5 0 113102.84 116827.69 1815.81 o 19 5 0 16125.83 16548.26 387.35 o 21 5 0 88.71 366.38 215.84 o 23 5 0 112605.91 124456.63 2956.00 o 25 5 0 43543.86 45392.56 1750.57 o 27 5 0 2159.48 1337.72 927.02 o 29 5 0 22418.27 25952.67 1185.80 o 0 6 0 17593.19 16132.10 415.74 o 2 6 0 130715.81 102996.54 2643.57 o 4 6 0 251520.36 244400.63 3413.21 o 6 6 0 24033.93 22758.14 371.62 o 8 6 0 3486.21 4814.73 131.31 o 10 6 0 1678.71 2014.17 97.58 o 12 6 0 203259.25 211965.83 2756.93 o 14 6 0 13117.53 11142.52 237.40 o 16 6 0 6859.71 5680.57 177.01 o 18 6 0 89436.20 94894.24 1935.04 o 20 6 0 28195.34 28554.30 604.11 o 22 6 0 5775.78 4156.49 349.48 o 24 6 0 4036.29 4453.30 472.81 o 26 6 0 686.03 246.55 404.34 o 28 6 0 43826.92 47834.67 2014.76 o 30 6 0 6600.00 6030.02 1185.68 o 1 7 0 5357.97 5283.61 118.59 o 3 7 0 517.45 344.97 60.05 o 5 7 0 32447.16 33527.52 676.40 o 7 7 0 2305.93 2551.93 92.68 o 9 7 0 2466.07 2398.91 99.94 o 11 7 0 4043.15 5184.95 165.99 o 13 7 0 2802.92 3094.06 131.16 o 15 7 0 6981.60 6053.93 214.70 o 17 7 0 4278.70 3332.89 195.51 o 19 7 0 2287.47 1425.67 204.77 o 21 7 0 5234.76 6124.18 416.90 o 23 7 0 3872.66 4346.15 514.03 o 25 7 0 6.14 635.42 511.86 o 27 7 0 8602.91 8482.47 698.72 o 29 7 0 85.37 1255.82 1861.44 o 0 8 0 164136.09 170253.00 6631.89 o 2 8 0 319191.34 293863.88 5686.77 o 4 8 0 200252.19 209576.61 3268.42 o 6 8 0 58011.04 53521.18 944.82 o 8 8 0 86.75 250.93 82.72 o 10 8 0 3476.57 3116.23 120.97 o 12 8 0 59710.35 60330.20 1078.32 o 14 8 0 67597.20 69073.04 1480.91 o 16 8 0 18008.88 19013.99 484.48 o 18 8 0 51758.18 53258.52 1086.43 o 20 8 0 16616.55 16450.23 462.10 o 22 8 0 4932.63 5208.08 480.72 o 24 8 0 1067.85 1397.59 420.09 o 26 8 0 3566.44 4067.28 558.30 o 28 8 0 27737.83 30674.14 1386.14 o 1 9 0 79274.46 83940.50 1889.61 o 3 9 0 18561.58 14578.51 374.39 o 5 9 0 11407.97 8928.17 194.37 o 7 9 0 191532.55 182930.97 2763.71 o 9 9 0 72626.25 73008.13 1272.85 o 11 9 0 157.26 331.76 109.41 o 13 9 0 42024.67 38934.59 566.38 o 15 9 0 20930.61 19442.02 413.44 o 17 9 0 32582.21 32345.83 516.95 o 19 9 0 4020.84 4462.64 308.47 o 21 9 0 957.12 1253.26 348.00 o 23 9 0 52730.79 56539.14 1945.86 o 25 9 0 17443.54 16549.30 924.68 o 27 9 0 1683.66 2517.19 703.33 o 0 10 0 399156.00 399715.09 9188.15 o 2 10 0 7344.20 7436.74 188.55 o 4 10 0 6349.21 4706.25 125.51 o 6 10 0 133849.02 128636.27 2174.70 o 8 10 0 548.36 203.22 99.41 o 10 10 0 45153.08 39828.37 738.91 o 12 10 0 10309.07 9023.14 263.62 o 14 10 0 3394.14 3387.16 205.52 o 16 10 0 98687.53 105541.36 1846.40 o 18 10 0 1916.65 1486.00 234.81 o 20 10 0 1485.48 1178.54 323.35 o 22 10 0 30290.10 29192.76 795.31 o 24 10 0 7057.46 7499.36 570.22 o 26 10 0 22718.41 22769.55 1085.91 o 1 11 0 84043.88 80264.38 1716.21 o 3 11 0 53989.68 51363.04 1169.85 o 5 11 0 197219.08 195011.38 3688.40 o 7 11 0 37951.92 39754.25 787.62 o 9 11 0 38833.35 40752.55 979.90 o 11 11 0 154733.70 163288.72 2686.66 o 13 11 0 2451.41 2276.64 180.95 o 15 11 0 15983.42 15229.10 380.11 o 17 11 0 9760.54 8512.64 360.81 o 19 11 0 20688.13 20614.20 805.55 o 21 11 0 90933.23 99864.73 3368.33 o 23 11 0 6904.30 6267.64 719.53 o 25 11 0 16949.58 17003.97 854.51 o 27 11 0 33062.80 32879.70 3205.53 o 0 12 0 45066.00 45309.07 1409.44 o 2 12 0 2519.50 2479.84 177.22 o 4 12 0 730.47 1250.54 134.35 o 6 12 0 10870.44 11105.65 270.45 o 8 12 0 2659.03 2299.01 160.02 o 10 12 0 29244.90 31394.15 597.39 o 12 12 0 4232.24 4869.81 268.81 o 14 12 0 11839.53 10930.22 418.76 o 16 12 0 23171.22 20508.30 641.55 o 18 12 0 1083.80 1100.70 307.24 o 20 12 0 321.50 186.97 366.99 o 22 12 0 3129.55 2288.09 461.10 o 24 12 0 1178.79 1253.14 576.34 o 26 12 0 1797.43 1800.02 1016.14 o 1 13 0 9771.51 9749.04 351.41 o 3 13 0 185.85 209.19 124.90 o 5 13 0 32458.21 30808.26 662.00 o 7 13 0 9568.28 9046.21 322.09 o 9 13 0 10889.11 11070.19 312.21 o 11 13 0 34826.01 37373.70 822.67 o 13 13 0 335.35 395.08 242.60 o 15 13 0 87.37 117.26 247.12 o 17 13 0 2567.09 1124.26 276.98 o 19 13 0 4566.87 4979.10 463.68 o 21 13 0 19302.70 20058.97 839.71 o 23 13 0 3861.27 4056.04 785.12 o 25 13 0 6361.01 4748.45 859.33 o 0 14 0 191383.97 188580.25 5252.52 o 2 14 0 6982.82 6529.68 243.16 o 4 14 0 224.99 4.19 144.53 o 6 14 0 70505.11 74424.91 1685.44 o 8 14 0 1709.75 1258.38 240.41 o 10 14 0 75797.42 79302.45 1997.20 o 12 14 0 102.88 85.67 265.38 o 14 14 0 21692.11 23403.78 628.27 o 16 14 0 67871.76 72335.20 1628.02 o 18 14 0 1866.20 1662.13 433.01 o 20 14 0 3202.62 3202.07 576.34 o 22 14 0 20192.59 19809.00 1144.30 o 24 14 0 1734.59 2778.08 1185.56 o 1 15 0 18946.06 19442.42 503.51 o 3 15 0 1239.47 875.32 211.06 o 5 15 0 34941.53 33586.04 723.08 o 7 15 0 30418.40 27871.22 773.64 o 9 15 0 19754.44 18263.39 739.17 o 11 15 0 57934.71 63208.19 1868.88 o 13 15 0 270.67 -95.36 303.82 o 15 15 0 8426.65 8820.01 498.30 o 17 15 0 23194.58 21971.39 835.09 o 19 15 0 5278.00 4981.58 591.51 o 21 15 0 10219.28 7636.85 750.09 o 0 16 0 12241.22 11211.55 611.68 o 2 16 0 51718.00 49910.87 1249.16 o 4 16 0 77318.58 82813.49 1984.67 o 6 16 0 1792.96 1277.72 293.85 o 8 16 0 3391.83 3039.37 317.10 o 10 16 0 6630.00 7685.88 502.03 o 12 16 0 51668.78 54246.21 1148.57 o 14 16 0 13426.50 13829.43 644.15 o 16 16 0 13.58 1382.32 498.01 o 18 16 0 32422.32 34579.88 1489.14 o 20 16 0 11462.18 13766.71 1228.77 o 1 17 0 8653.11 8292.07 457.69 o 3 17 0 12625.82 11084.47 484.87 o 5 17 0 18053.22 17307.62 826.28 o 7 17 0 33361.84 33297.80 800.65 o 9 17 0 28778.83 31790.75 923.04 o 11 17 0 11830.50 10961.66 766.60 o 13 17 0 9579.38 9574.54 681.34 o 15 17 0 2200.97 1535.75 563.92 o 17 17 0 1699.68 671.80 736.85 o 19 17 0 9585.16 7731.48 979.19 o 0 18 0 1236.46 980.08 546.52 o 2 18 0 2142.95 1998.48 412.73 o 4 18 0 6172.32 6183.56 495.37 o 6 18 0 2381.11 2503.64 427.10 o 8 18 0 3.49 48.83 358.66 o 10 18 0 1149.02 527.30 468.39 o 12 18 0 4932.07 2877.74 550.94 o 14 18 0 1651.12 1521.85 529.99 o 16 18 0 14.01 -188.75 703.89 o 1 19 0 30630.95 32829.46 1055.30 o 3 19 0 7053.27 7612.41 610.29 o 5 19 0 45.97 -92.29 491.49 o 7 19 0 51087.95 56793.22 1633.14 o 9 19 0 33176.63 35269.96 1532.79 o 11 19 0 369.08 846.73 655.62 o 13 19 0 11731.92 11881.65 845.06 o 15 19 0 7691.65 8148.32 964.00 o 0 20 0 53.37 811.29 822.48 o 2 20 0 15329.77 14219.74 778.78 o 4 20 0 21678.13 24875.83 985.36 o 6 20 0 11476.72 12836.67 859.71 o 8 20 0 572.89 -476.81 711.88 o 10 20 0 2126.67 1779.26 677.05 o 12 20 0 28539.23 34541.16 1533.12 o 1 21 0 925.80 200.16 684.88 o 3 21 0 339.05 454.36 660.12 o 5 21 0 25022.55 25574.16 1057.00 o 7 21 0 20.81 -793.77 793.77 o 9 21 0 106.72 -754.04 801.60 o -31 1 1 40556.84 48112.13 2168.38 o -29 1 1 54382.27 56619.05 2234.14 o -27 1 1 825.09 532.38 434.70 o -25 1 1 5984.91 6097.16 570.25 o -23 1 1 27182.97 29942.70 1195.38 o -21 1 1 23692.10 22782.56 766.81 o -19 1 1 3306.95 3279.12 202.74 o -17 1 1 73.36 -136.13 136.13 o -15 1 1 174599.33 172260.80 2400.27 o -13 1 1 231307.56 235941.28 2677.60 o -11 1 1 15360.13 14500.40 175.24 o -9 1 1 4242.21 3800.04 76.29 o -7 1 1 7508.55 8821.73 115.39 o -5 1 1 81707.47 94798.63 925.11 o -1 1 1 119.31 13.99 13.51 o 3 1 1 358138.66 38715.64 55522.17 o 5 1 1 2675.41 2716.90 57.63 o 7 1 1 85000.38 88957.83 1240.31 o 9 1 1 40401.48 37713.23 519.87 o 11 1 1 32330.61 26585.89 354.01 o 13 1 1 7744.58 8238.90 162.65 o 15 1 1 41966.01 42135.69 694.83 o 17 1 1 188427.08 187181.66 2858.22 o 19 1 1 42121.52 39433.13 947.01 o 21 1 1 1557.29 1896.40 256.86 o 23 1 1 26686.16 25264.57 1089.11 o 25 1 1 5242.93 4718.08 499.59 o 27 1 1 22153.31 21664.57 1130.67 o 29 1 1 4946.47 4868.45 1423.30 o -30 2 1 173.80 297.07 782.08 o -28 2 1 13388.06 16078.39 916.06 o -26 2 1 54403.97 56022.72 1844.91 o -24 2 1 74672.88 78485.98 1669.08 o -22 2 1 3053.17 3441.24 329.48 o -20 2 1 134953.89 138335.83 2860.47 o -18 2 1 85863.51 93851.71 1527.08 o -16 2 1 82139.96 84102.49 1267.17 o -14 2 1 2606.39 3251.95 108.45 o -12 2 1 35001.07 35922.76 484.92 o -10 2 1 242895.67 246452.44 2871.70 o -8 2 1 171599.05 179502.73 2259.35 o -6 2 1 532.07 669.68 46.17 o -4 2 1 344381.00 279814.25 3957.00 o -2 2 1 162354.34 26941.17 30966.75 o 0 2 1 23395.81 14185.08 9441.35 o 4 2 1 5791.43 3560.08 75.33 o 6 2 1 151040.23 145315.14 2444.64 o 8 2 1 5203.95 6127.27 115.63 o 10 2 1 10567.50 14384.49 242.05 o 12 2 1 244050.56 236428.38 2723.59 o 14 2 1 69653.20 68094.54 861.87 o 16 2 1 35904.91 36004.00 543.79 o 18 2 1 17561.04 16039.08 358.50 o 20 2 1 7253.09 7143.26 244.46 o 22 2 1 82465.88 76639.33 2140.12 o 24 2 1 5780.33 5313.98 510.26 o 26 2 1 193.53 -269.85 408.49 o 28 2 1 48552.66 45875.07 2224.05 o 30 2 1 8986.45 8746.52 994.21 o -31 3 1 812.77 1489.07 868.03 o -29 3 1 2007.83 1031.07 785.65 o -27 3 1 44898.29 45818.70 1560.19 o -25 3 1 5.63 -336.25 336.25 o -23 3 1 24048.08 24425.35 846.62 o -21 3 1 26637.36 28566.98 646.76 o -19 3 1 3300.45 1609.75 203.63 o -17 3 1 90829.91 91170.10 1335.94 o -15 3 1 20142.51 21664.90 313.29 o -13 3 1 6229.69 5074.65 112.55 o -11 3 1 64054.07 55758.53 723.86 o -9 3 1 2998.09 4329.95 109.67 o -7 3 1 20060.32 13353.32 163.44 o -5 3 1 394148.31 392670.47 5382.20 o -3 3 1 135536.00 155128.50 1604.60 o -1 3 1 358626.56 276949.56 6072.33 o 1 3 1 5297.95 2028.43 60.16 o 3 3 1 111044.98 99477.75 2254.99 o 5 3 1 134359.84 120169.21 2491.75 o 7 3 1 45854.09 48145.31 912.32 o 9 3 1 7908.72 6679.04 149.67 o 11 3 1 165268.25 171507.45 2488.83 o 13 3 1 18667.20 20844.26 256.65 o 15 3 1 143140.05 147074.53 1801.14 o 17 3 1 8050.25 8249.02 203.66 o 19 3 1 97.61 377.45 130.76 o 21 3 1 66861.23 67619.95 1937.68 o 23 3 1 27721.60 27421.04 834.82 o 25 3 1 635.34 414.08 409.36 o 27 3 1 29611.04 29502.17 1591.78 o 29 3 1 11688.02 12263.14 1042.37 o -30 4 1 328.52 -764.60 764.60 o -28 4 1 22913.13 19680.82 867.98 o -26 4 1 5849.07 6205.67 539.38 o -24 4 1 5352.77 5727.23 444.33 o -22 4 1 110087.21 112756.24 2356.34 o -20 4 1 30894.28 31736.41 800.95 o -18 4 1 2549.22 2945.08 159.86 o -16 4 1 119860.44 122769.47 1438.63 o -14 4 1 153.57 100.24 86.01 o -12 4 1 72484.51 71469.90 785.77 o -10 4 1 4759.34 4146.72 102.85 o -8 4 1 121639.38 114095.91 1517.23 o -6 4 1 276401.28 272115.72 3525.33 o -4 4 1 1396.74 1294.99 53.37 o -2 4 1 215251.34 185040.77 2685.35 o 0 4 1 559107.31 487638.81 10630.83 o 2 4 1 163.45 201.61 33.97 o 4 4 1 90931.70 103294.85 2512.12 o 6 4 1 1870.53 1366.94 72.34 o 8 4 1 194664.09 200123.11 3555.80 o 10 4 1 250439.20 226986.81 2843.92 o 12 4 1 16010.31 13374.33 305.15 o 14 4 1 8174.33 7316.80 159.51 o 16 4 1 33082.37 33880.39 579.56 o 18 4 1 1059.80 1812.04 176.02 o 20 4 1 134292.70 136535.16 3199.09 o 22 4 1 743.33 408.72 282.22 o 24 4 1 56792.16 55753.38 1749.51 o 26 4 1 42868.90 47902.08 1614.90 o 28 4 1 133.44 936.57 616.62 o 30 4 1 6315.86 5854.22 916.15 o -29 5 1 3994.66 2718.69 705.00 o -27 5 1 3038.06 1917.07 449.36 o -25 5 1 11484.59 12092.69 589.90 o -23 5 1 1094.66 333.25 372.10 o -21 5 1 622.60 114.12 216.05 o -19 5 1 15888.11 16834.36 403.38 o -17 5 1 1037.71 1247.96 108.58 o -15 5 1 3513.84 3834.20 135.91 o -13 5 1 29553.02 29475.36 385.41 o -11 5 1 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