#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213609.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_2213609_Fobs loop_ _publ_author_name 'Rahahlia, N.' 'Aliouane, K.' 'Guehria-Laidoudi, A.' 'Dahaoui, S.' 'Lecomte, C.' _publ_section_title ; Poly[[tetraaquadi-\m~5~-fumarato-\m~4~-fumarato-diholmium(III)] trihydrate] ; _journal_coeditor_code XU2222 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1266 _journal_page_last m1268 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.005 _cell_angle_gamma 90.000 _cell_length_a 9.4149 _cell_length_b 14.6460 _cell_length_c 14.6985 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file xu2222Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FHo1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 478.76 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 24155.05 19709.04 2310.39 o 4 0 0 59307.57 57259.93 3780.18 o 6 0 0 40502.69 36774.05 3450.89 o 8 0 0 14923.47 14299.42 1404.07 o 10 0 0 11434.91 11563.21 206.21 o 12 0 0 1357.20 1485.14 86.51 o 2 1 0 2995.86 2392.95 122.63 o 3 1 0 94200.73 86039.36 3612.29 o 4 1 0 187394.95 182228.45 12078.35 o 5 1 0 4192.10 4116.42 215.09 o 6 1 0 385.04 390.94 21.09 o 7 1 0 7641.25 7040.71 369.25 o 8 1 0 23564.37 23062.29 1129.72 o 9 1 0 1480.67 1485.29 52.62 o 10 1 0 26845.05 28228.31 344.62 o 11 1 0 4513.49 4713.75 91.20 o 12 1 0 60.75 42.07 64.18 o 13 1 0 1887.29 1783.90 83.05 o 2 2 0 3429.44 3229.82 59.31 o 3 2 0 43.93 134.68 7.74 o 4 2 0 17963.27 17188.77 527.13 o 5 2 0 1394.82 1436.66 40.87 o 6 2 0 5839.09 5792.33 212.25 o 7 2 0 73654.86 69118.55 3917.17 o 8 2 0 14.98 53.96 17.60 o 9 2 0 61.98 133.64 27.39 o 10 2 0 3500.06 3546.49 109.94 o 11 2 0 20833.61 22037.87 279.59 o 12 2 0 38.82 28.88 61.44 o 13 2 0 15882.12 15322.57 389.34 o 1 3 0 15863.78 15032.49 381.27 o 2 3 0 148.46 127.94 7.07 o 3 3 0 128441.29 124739.64 3220.97 o 4 3 0 10288.84 11090.73 177.71 o 5 3 0 1717.26 1785.30 37.01 o 6 3 0 440.42 493.03 28.56 o 7 3 0 15190.13 14717.99 771.63 o 8 3 0 490.86 436.99 23.16 o 9 3 0 7928.72 7980.79 159.53 o 10 3 0 780.60 704.28 47.67 o 11 3 0 9424.67 9739.95 144.13 o 12 3 0 698.60 726.48 67.21 o 13 3 0 3746.40 3421.70 109.49 o 0 4 0 140366.56 145588.91 5099.48 o 1 4 0 15290.04 15914.58 403.35 o 2 4 0 16.09 47.51 4.89 o 3 4 0 987.34 1103.21 26.18 o 4 4 0 12608.31 14560.99 191.15 o 5 4 0 4135.12 4321.29 79.74 o 6 4 0 22371.71 23521.03 654.58 o 7 4 0 34886.07 35463.21 1329.02 o 8 4 0 7357.78 7126.67 378.49 o 9 4 0 205.15 189.42 27.84 o 10 4 0 4361.25 4747.81 86.77 o 11 4 0 10114.29 10523.83 174.60 o 12 4 0 784.70 887.52 140.27 o 1 5 0 5568.28 5069.43 80.02 o 2 5 0 10391.84 10258.95 278.95 o 3 5 0 280.94 346.47 14.26 o 4 5 0 127585.01 128494.53 2898.70 o 5 5 0 64.00 118.03 17.01 o 6 5 0 72.23 110.14 16.35 o 7 5 0 2715.36 2691.40 100.35 o 8 5 0 12840.96 12799.93 545.51 o 9 5 0 560.53 611.01 30.93 o 10 5 0 28389.93 30911.44 573.77 o 11 5 0 5.97 -55.81 58.06 o 12 5 0 14.87 -59.43 70.92 o 0 6 0 229214.56 246041.95 10420.43 o 1 6 0 18720.32 18674.04 355.17 o 2 6 0 1004.20 810.36 25.82 o 3 6 0 694.92 785.04 29.74 o 4 6 0 34845.94 33262.48 854.01 o 5 6 0 394.10 448.42 13.75 o 6 6 0 39376.32 40941.68 750.01 o 7 6 0 8416.47 8818.76 216.71 o 8 6 0 2225.58 2371.99 42.25 o 9 6 0 3414.46 3297.98 70.14 o 10 6 0 7277.87 7515.11 159.56 o 11 6 0 974.46 1177.70 122.98 o 12 6 0 491.77 492.05 78.27 o 1 7 0 5928.06 5584.50 109.03 o 2 7 0 55.71 133.47 14.51 o 3 7 0 64493.62 60698.78 3119.89 o 4 7 0 19325.87 18513.32 717.17 o 5 7 0 2164.03 2188.51 82.94 o 6 7 0 2683.11 2586.69 54.67 o 7 7 0 11226.79 11287.32 236.85 o 8 7 0 9363.18 9700.74 164.65 o 9 7 0 1622.97 1711.36 46.15 o 10 7 0 16918.70 17654.88 376.42 o 11 7 0 8217.32 8644.32 159.82 o 12 7 0 887.17 905.82 88.21 o 0 8 0 3071.81 3099.80 106.19 o 1 8 0 32561.21 34206.77 738.46 o 2 8 0 8840.78 9192.35 252.50 o 3 8 0 172.48 183.05 23.42 o 4 8 0 4707.28 4484.68 198.15 o 5 8 0 1258.26 1340.53 42.41 o 6 8 0 2103.28 2075.74 47.67 o 7 8 0 56843.86 57766.00 1345.92 o 8 8 0 1912.82 1891.92 59.17 o 9 8 0 2.54 28.96 35.34 o 10 8 0 213.92 247.42 46.58 o 11 8 0 15942.07 16510.62 254.86 o 12 8 0 7.35 -1.72 119.26 o 1 9 0 8865.07 8811.68 195.67 o 2 9 0 3997.20 4084.09 78.72 o 3 9 0 79895.89 80552.48 2688.47 o 4 9 0 12223.24 11836.77 605.00 o 5 9 0 798.89 782.76 42.32 o 6 9 0 8275.58 8274.71 210.75 o 7 9 0 15049.15 14371.33 367.56 o 8 9 0 371.59 415.10 39.09 o 9 9 0 4035.30 3980.10 94.03 o 10 9 0 2122.47 2234.51 71.19 o 11 9 0 5431.48 5649.94 148.00 o 0 10 0 61033.03 61802.99 2379.93 o 1 10 0 6086.48 5846.26 103.25 o 2 10 0 940.16 924.45 28.26 o 3 10 0 990.22 989.91 55.43 o 4 10 0 4241.99 4190.66 169.75 o 5 10 0 7304.69 6867.93 306.95 o 6 10 0 21429.60 20643.84 657.58 o 7 10 0 12299.63 11661.55 303.61 o 8 10 0 4585.43 4833.84 111.94 o 9 10 0 2835.52 2837.60 77.68 o 10 10 0 9027.83 9017.02 245.13 o 11 10 0 7701.42 8211.72 186.74 o 1 11 0 4463.73 4275.62 108.60 o 2 11 0 3740.51 3850.12 93.10 o 3 11 0 633.00 679.66 31.82 o 4 11 0 49506.63 48012.30 2070.03 o 5 11 0 4312.64 4311.64 142.08 o 6 11 0 59.84 105.21 31.70 o 7 11 0 2024.13 1951.09 57.73 o 8 11 0 7966.73 8053.92 237.84 o 9 11 0 385.18 405.62 55.81 o 10 11 0 23257.05 23468.39 426.73 o 11 11 0 768.55 820.00 103.87 o 0 12 0 66271.26 67583.85 2243.90 o 1 12 0 9478.96 9523.95 169.33 o 2 12 0 6005.54 6290.52 156.91 o 3 12 0 40.56 113.55 34.78 o 4 12 0 14779.95 14071.32 430.79 o 5 12 0 4.63 31.74 29.18 o 6 12 0 20223.20 19368.15 873.44 o 7 12 0 14773.25 14302.82 652.98 o 8 12 0 184.55 232.07 47.39 o 9 12 0 3746.02 3517.99 89.64 o 10 12 0 1850.84 1710.21 81.96 o 1 13 0 4678.84 4689.55 100.94 o 2 13 0 912.75 842.91 40.75 o 3 13 0 42546.63 43008.96 953.10 o 4 13 0 2001.56 1881.52 50.22 o 5 13 0 2488.32 2403.89 108.73 o 6 13 0 5623.51 5447.39 247.00 o 7 13 0 2875.61 2651.90 144.83 o 8 13 0 3503.36 3390.79 138.30 o 9 13 0 2368.43 2467.67 85.52 o 10 13 0 4332.47 4131.45 147.56 o 0 14 0 1591.56 1785.50 88.19 o 1 14 0 12744.71 12706.46 309.08 o 2 14 0 10575.59 10542.23 218.24 o 3 14 0 332.36 390.27 39.35 o 4 14 0 812.56 850.95 46.24 o 5 14 0 677.75 634.08 47.40 o 6 14 0 764.07 739.78 80.62 o 7 14 0 25247.23 23121.10 1498.55 o 8 14 0 2641.03 2826.97 97.96 o 9 14 0 234.20 234.81 69.41 o 1 15 0 11226.69 10934.37 278.64 o 2 15 0 5910.99 6102.67 196.89 o 3 15 0 14645.37 14265.54 514.50 o 4 15 0 10342.42 10184.87 185.12 o 5 15 0 1033.75 1003.93 51.22 o 6 15 0 5597.84 5258.14 229.09 o 7 15 0 2215.31 2003.51 146.97 o 8 15 0 1049.65 1038.73 71.59 o 9 15 0 1008.06 1030.32 83.16 o 0 16 0 38607.86 37580.75 2327.93 o 1 16 0 8.34 53.39 48.12 o 2 16 0 401.80 481.64 56.47 o 3 16 0 1784.44 1830.35 67.58 o 4 16 0 2494.65 2374.80 70.45 o 5 16 0 4056.81 4053.90 144.31 o 6 16 0 9377.78 8904.43 345.21 o 7 16 0 700.93 699.17 74.85 o 8 16 0 2985.64 2842.22 132.51 o 1 17 0 1569.64 1541.87 81.40 o 2 17 0 433.48 396.00 61.64 o 3 17 0 1642.08 1641.38 70.51 o 4 17 0 15893.98 15570.44 212.36 o 5 17 0 3297.26 2949.85 76.24 o 6 17 0 607.37 728.24 95.41 o 7 17 0 6.30 85.44 81.53 o 0 18 0 12238.45 11837.03 288.83 o 1 18 0 5946.95 5860.62 133.93 o 2 18 0 5611.68 5606.69 180.50 o 3 18 0 288.50 299.35 68.98 o 4 18 0 4858.89 4694.65 118.58 o 5 18 0 73.14 56.64 65.63 o 6 18 0 3647.48 3501.20 168.59 o 1 19 0 1338.41 1161.64 169.95 o 2 19 0 1255.79 1431.06 96.50 o 3 19 0 15092.92 14996.02 238.23 o 4 19 0 36.20 23.67 71.19 o 5 19 0 303.34 468.10 99.23 o 0 20 0 1682.01 1882.22 160.18 o 1 20 0 2871.16 2713.40 119.59 o 2 20 0 3906.44 3721.40 129.87 o 3 20 0 618.17 632.45 89.20 o -13 0 1 27115.52 26652.24 555.94 o -11 0 1 147.47 267.67 59.45 o -9 0 1 88366.06 90497.73 1641.40 o -7 0 1 27817.89 27604.55 1177.12 o -5 0 1 366.45 395.24 32.88 o -3 0 1 150486.92 155126.44 8738.37 o 1 0 1 102.46 225.45 67.79 o 3 0 1 1905.98 1473.83 49.32 o 5 0 1 113274.35 100419.52 14515.84 o 7 0 1 822.13 779.27 105.66 o 9 0 1 46810.10 41727.59 4697.73 o 11 0 1 24864.44 26453.07 425.63 o 13 0 1 5.61 14.05 166.76 o -13 1 1 15598.90 16050.96 295.80 o -12 1 1 5106.91 5155.12 95.39 o -11 1 1 2.60 -9.86 42.77 o -10 1 1 8366.60 8605.49 129.40 o -9 1 1 12244.84 12853.14 169.14 o -8 1 1 246.02 231.03 19.59 o -7 1 1 5075.04 5035.79 165.32 o -6 1 1 27629.41 27087.79 941.37 o -5 1 1 60641.22 56260.45 2752.41 o -4 1 1 15.28 53.38 9.94 o -3 1 1 20304.74 18790.14 522.73 o -2 1 1 1302.19 1476.90 37.43 o 2 1 1 48574.61 45854.14 2323.06 o 3 1 1 1966.46 1797.83 45.63 o 4 1 1 12641.47 12496.46 486.78 o 5 1 1 32766.48 31001.51 1594.34 o 6 1 1 2305.53 2309.48 141.02 o 7 1 1 18335.57 15827.45 1227.70 o 8 1 1 26389.49 24433.28 2276.08 o 9 1 1 8572.52 7930.59 444.97 o 10 1 1 33.43 47.37 39.76 o 11 1 1 6898.33 6962.06 164.05 o 12 1 1 8975.01 9011.20 172.37 o 13 1 1 2924.24 2762.28 104.38 o -13 2 1 5606.21 5854.57 185.91 o -12 2 1 3937.48 3890.51 88.43 o -11 2 1 13.20 -12.47 47.44 o -10 2 1 8815.12 9673.04 138.93 o -9 2 1 10205.88 10601.95 144.13 o -8 2 1 13931.74 13946.16 494.13 o -7 2 1 2041.05 1944.62 86.91 o -6 2 1 18681.34 18162.35 639.04 o -5 2 1 980.97 1014.77 41.31 o -4 2 1 6315.95 6487.26 200.22 o -3 2 1 13433.59 12485.04 176.47 o -2 2 1 113626.47 116543.48 2559.72 o -1 2 1 4223.51 1752.20 389.94 o 0 2 1 14207.40 3366.93 1841.58 o 1 2 1 19.57 70.65 9.85 o 2 2 1 9608.11 8282.68 232.63 o 3 2 1 414.99 346.62 10.90 o 4 2 1 172605.30 172151.77 9064.01 o 5 2 1 11599.93 11205.88 365.11 o 6 2 1 4652.60 4962.99 181.30 o 7 2 1 77.28 119.29 18.69 o 8 2 1 22905.45 21206.68 1549.99 o 9 2 1 4813.71 4784.83 195.97 o 10 2 1 886.66 1005.91 45.68 o 11 2 1 4793.44 4906.97 102.61 o 12 2 1 6961.45 6973.57 138.63 o 13 2 1 375.94 372.20 75.46 o -13 3 1 279.20 167.73 90.78 o -12 3 1 16490.93 16958.03 371.04 o -11 3 1 142.10 156.02 46.44 o -10 3 1 14269.88 15111.58 198.90 o -9 3 1 135.52 197.88 26.39 o -8 3 1 137.11 187.07 21.09 o -7 3 1 3919.79 3849.05 186.15 o -6 3 1 81209.38 80002.41 2943.61 o -5 3 1 1492.65 1615.43 42.81 o -4 3 1 2617.61 2644.97 50.68 o -3 3 1 232.83 188.91 5.53 o -2 3 1 587.75 667.92 14.49 o -1 3 1 115.67 80.95 6.47 o 0 3 1 86283.71 86104.80 2788.72 o 1 3 1 2656.33 3601.08 97.47 o 2 3 1 64954.43 61910.97 2492.78 o 3 3 1 5544.49 6313.14 131.77 o 4 3 1 1679.54 1937.21 36.98 o 5 3 1 7.11 68.41 11.53 o 6 3 1 6177.02 6322.39 237.12 o 7 3 1 2049.88 2264.91 108.45 o 8 3 1 52002.10 51077.62 2650.30 o 9 3 1 824.50 842.56 36.67 o 10 3 1 102.96 129.39 43.20 o 11 3 1 690.40 670.86 60.18 o 12 3 1 22037.52 21996.13 321.94 o 13 3 1 249.73 131.26 80.61 o -12 4 1 997.58 1024.88 76.29 o -11 4 1 764.45 822.64 89.57 o -10 4 1 4699.35 4851.80 79.47 o -9 4 1 22043.01 22886.35 220.87 o -8 4 1 5798.05 6261.73 159.72 o -7 4 1 1213.38 1145.12 45.34 o -6 4 1 9291.25 9319.38 212.19 o -5 4 1 16.49 46.08 8.15 o -4 4 1 2613.80 2836.26 33.25 o -3 4 1 24333.59 25116.34 344.97 o -2 4 1 71383.87 64448.78 2598.85 o -1 4 1 16189.46 17715.64 302.21 o 0 4 1 33259.77 33599.25 540.05 o 1 4 1 3785.93 3997.81 116.92 o 2 4 1 6170.71 6087.85 120.26 o 3 4 1 9.47 85.55 10.79 o 4 4 1 76383.71 76451.08 1430.14 o 5 4 1 43752.33 44412.63 1309.42 o 6 4 1 4251.94 4296.26 150.57 o 7 4 1 1805.84 1862.08 63.89 o 8 4 1 5210.12 5340.29 221.71 o 9 4 1 6647.84 6398.25 169.16 o 10 4 1 354.11 284.94 42.09 o 11 4 1 12152.40 12895.06 279.34 o 12 4 1 2992.68 2809.61 96.04 o -12 5 1 787.12 755.48 76.79 o -11 5 1 23.90 88.21 51.23 o -10 5 1 1809.83 1959.43 55.31 o -9 5 1 9163.75 9248.17 170.70 o -8 5 1 2595.34 2717.58 64.38 o -7 5 1 8839.85 8583.25 204.21 o -6 5 1 5686.46 5908.26 100.04 o -5 5 1 64491.67 67913.88 770.56 o -4 5 1 353.04 463.58 10.28 o -3 5 1 41257.74 41370.59 1159.90 o -2 5 1 171.09 251.44 16.09 o -1 5 1 5187.61 5164.94 73.97 o 0 5 1 805.88 559.20 18.94 o 1 5 1 87891.59 85666.46 2900.45 o 2 5 1 8103.67 7762.65 255.30 o 3 5 1 4036.11 4538.80 143.43 o 4 5 1 1162.46 1016.93 19.74 o 5 5 1 11376.82 10687.54 221.73 o 6 5 1 461.87 413.01 20.95 o 7 5 1 26937.68 26586.05 820.98 o 8 5 1 2840.78 2843.94 121.46 o 9 5 1 8217.67 8512.19 158.01 o 10 5 1 997.98 1001.20 51.37 o 11 5 1 7437.46 7783.12 143.56 o 12 5 1 1048.30 1120.36 111.54 o -12 6 1 1590.63 1425.19 89.04 o -11 6 1 232.81 268.90 62.35 o -10 6 1 1217.04 1291.72 65.31 o -9 6 1 43558.42 43851.67 648.31 o -8 6 1 196.14 266.63 26.54 o -7 6 1 10180.42 10313.77 204.38 o -6 6 1 4677.43 4845.64 86.58 o -5 6 1 171.20 179.06 12.24 o -4 6 1 2882.10 2795.90 83.28 o -3 6 1 72642.14 66885.91 3745.05 o -2 6 1 23052.95 24256.00 846.13 o -1 6 1 14119.82 13856.51 294.35 o 0 6 1 3889.96 4199.62 85.81 o 1 6 1 10413.81 10462.91 256.01 o 2 6 1 300.44 275.60 13.05 o 3 6 1 522.14 487.41 23.80 o 4 6 1 9975.82 9840.80 214.58 o 5 6 1 60390.23 60857.47 1483.37 o 6 6 1 2674.23 2825.39 58.06 o 7 6 1 172.94 213.32 21.37 o 8 6 1 3691.44 3586.71 96.64 o 9 6 1 27774.42 28038.86 602.40 o 10 6 1 83.65 101.83 40.43 o 11 6 1 23414.41 24543.48 350.45 o 12 6 1 2217.99 2193.59 95.91 o -12 7 1 6233.30 6380.41 141.53 o -11 7 1 17.93 30.70 64.98 o -10 7 1 11037.60 11580.02 260.27 o -9 7 1 672.84 711.47 33.80 o -8 7 1 480.60 526.93 30.57 o -7 7 1 1295.81 1167.18 40.35 o -6 7 1 41049.61 41617.40 734.27 o -5 7 1 12231.06 12215.47 287.86 o -4 7 1 20.82 67.08 26.84 o -3 7 1 13978.52 13473.19 806.46 o -2 7 1 3269.28 3672.34 119.15 o -1 7 1 20828.63 21659.06 416.77 o 0 7 1 47104.93 48692.95 1112.43 o 1 7 1 68188.15 67514.01 1991.14 o 2 7 1 55838.64 55420.03 1783.32 o 3 7 1 3663.09 3401.32 118.44 o 4 7 1 769.73 785.93 28.09 o 5 7 1 6319.40 5997.83 166.68 o 6 7 1 1304.31 1389.94 39.74 o 7 7 1 8446.54 8470.64 232.46 o 8 7 1 25733.31 25287.61 880.03 o 9 7 1 1606.86 1560.92 55.21 o 10 7 1 1056.24 962.06 50.92 o 11 7 1 1769.67 2003.62 89.24 o 12 7 1 10442.27 10705.33 191.32 o -12 8 1 3588.52 3365.62 144.10 o -11 8 1 1039.82 1000.41 90.15 o -10 8 1 11026.46 11084.04 282.84 o -9 8 1 1275.52 1205.87 47.91 o -8 8 1 5682.35 5542.64 118.53 o -7 8 1 1589.24 1680.42 47.14 o -6 8 1 16458.25 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