#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220141.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_2220141_Fobs loop_ _publ_author_name 'Akkari, Hocine' 'Bouacida, Sofiane' 'B\'enard-Rocherull\'e, Patricia' 'Merazig, Hocine' 'Roisnel, Thierry' _publ_section_title ; Poly[tetraaqua-\m~4~-squarato-di-\m~3~-squarato-disamarium(III)] ; _journal_coeditor_code DN2395 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1566 _journal_page_last m1567 _journal_volume 64 _journal_year 2008 _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 101.585 _cell_angle_gamma 90.000 _cell_length_a 7.0824 _cell_length_b 16.7725 _cell_length_c 6.9066 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file dn2395Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 218.74 _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 1 0 0 1.38 16.97 1.31 o 2 0 0 36134.45 31736.75 972.24 o 3 0 0 3426.93 3527.47 52.20 o 4 0 0 34425.98 31505.76 605.53 o 5 0 0 418.06 401.95 14.36 o 6 0 0 13019.85 12961.45 283.19 o 7 0 0 6120.96 6031.80 150.08 o 8 0 0 11059.55 10983.04 313.20 o 9 0 0 2810.21 2778.38 156.60 o 1 1 0 6184.59 6285.20 74.28 o 2 1 0 1.15 7.24 0.92 o 3 1 0 2957.34 2722.16 29.36 o 4 1 0 327.50 347.56 5.31 o 5 1 0 3677.41 3531.32 64.60 o 6 1 0 1029.55 1018.89 31.32 o 7 1 0 2948.17 2930.32 56.27 o 8 1 0 1018.16 982.39 30.64 o 9 1 0 1400.36 1329.37 57.19 o 1 2 0 685.83 702.58 11.09 o 2 2 0 3732.92 3545.13 39.15 o 3 2 0 2871.77 3055.98 32.52 o 4 2 0 9160.40 9361.34 212.07 o 5 2 0 1842.41 1970.09 31.32 o 6 2 0 2735.09 2668.17 48.26 o 7 2 0 256.18 260.93 18.27 o 8 2 0 2979.35 2923.60 79.90 o 9 2 0 812.11 812.51 46.33 o 2 3 0 39.10 51.03 2.61 o 3 3 0 47845.77 45126.66 878.87 o 4 3 0 2227.11 2254.26 55.46 o 5 3 0 31613.02 30422.21 790.19 o 6 3 0 5602.42 5650.64 100.87 o 7 3 0 9463.75 9494.50 180.75 o 8 3 0 2598.45 2652.41 71.82 o 9 3 0 6563.90 7012.77 179.08 o 0 4 0 5647.33 5197.61 236.86 o 1 4 0 822.69 769.96 16.90 o 2 4 0 9026.06 9209.60 139.08 o 3 4 0 2.95 5.22 1.85 o 4 4 0 4898.39 4983.68 122.67 o 5 4 0 705.42 707.23 26.10 o 6 4 0 640.35 650.75 23.49 o 7 4 0 303.45 290.63 32.63 o 8 4 0 1054.79 1004.77 49.59 o 9 4 0 150.33 144.89 15.66 o 1 5 0 22708.67 21471.66 735.38 o 2 5 0 16.99 21.55 1.85 o 3 5 0 11253.46 11736.40 157.92 o 4 5 0 758.20 784.92 14.68 o 5 5 0 8896.10 9105.17 342.57 o 6 5 0 1130.20 1142.27 51.55 o 7 5 0 2019.05 2017.68 80.91 o 8 5 0 783.94 771.59 32.75 o 9 5 0 1761.29 1685.70 96.57 o 1 6 0 13783.39 14007.79 667.52 o 2 6 0 44124.24 41451.30 1682.17 o 3 6 0 1197.59 1195.74 19.82 o 4 6 0 23517.96 23420.38 589.87 o 5 6 0 5988.07 6028.17 124.63 o 6 6 0 17722.02 18157.13 591.83 o 7 6 0 1379.08 1450.61 90.70 o 8 6 0 7112.58 7263.14 156.21 o 9 6 0 3471.30 3686.25 114.42 o 1 7 0 3442.62 3360.22 100.49 o 2 7 0 1239.40 1378.57 38.50 o 3 7 0 4757.30 4762.69 94.98 o 4 7 0 284.27 319.18 8.15 o 5 7 0 2846.85 2873.42 137.68 o 6 7 0 24.19 20.88 3.50 o 7 7 0 1272.96 1282.09 65.90 o 8 7 0 26.64 43.37 16.31 o 9 7 0 330.05 331.06 21.92 o 0 8 0 29933.26 27495.44 1046.63 o 1 8 0 2105.34 2215.18 71.63 o 2 8 0 17497.87 18100.17 370.54 o 3 8 0 429.44 499.03 22.19 o 4 8 0 5224.64 5307.97 216.63 o 5 8 0 235.81 223.55 9.79 o 6 8 0 6815.50 6838.49 408.47 o 7 8 0 880.40 906.29 23.41 o 8 8 0 3312.90 3276.90 163.78 o 9 8 0 1228.60 1121.27 82.22 o 1 9 0 32610.60 29335.51 1118.40 o 2 9 0 2225.03 2489.42 151.38 o 3 9 0 24250.67 23178.08 645.88 o 4 9 0 1424.63 1471.43 38.50 o 5 9 0 12124.08 12020.30 822.81 o 6 9 0 3390.60 3509.23 199.02 o 7 9 0 7903.33 8189.65 642.07 o 8 9 0 2253.60 2333.57 150.73 o 9 9 0 3984.01 4218.00 449.58 o 0 10 0 2914.25 2662.24 110.93 o 1 10 0 402.94 447.62 84.83 o 2 10 0 916.17 930.30 25.36 o 3 10 0 68.57 65.04 11.09 o 4 10 0 1680.67 1635.37 50.73 o 5 10 0 51.70 38.56 6.71 o 6 10 0 1742.89 1673.04 136.37 o 7 10 0 78.24 69.06 8.48 o 8 10 0 80.54 56.45 14.36 o 2 11 0 427.43 443.17 14.00 o 3 11 0 13515.92 13617.53 319.60 o 4 11 0 395.12 355.35 23.49 o 5 11 0 6654.89 7024.39 375.85 o 6 11 0 1915.12 1975.93 165.74 o 7 11 0 2821.06 2827.30 274.05 o 8 11 0 177.77 121.11 16.97 o 0 12 0 23707.89 21821.22 827.38 o 1 12 0 218.67 215.33 24.80 o 2 12 0 18200.46 18657.85 720.37 o 3 12 0 97.67 111.64 9.66 o 4 12 0 20400.44 19431.20 596.49 o 5 12 0 1698.63 1911.92 133.11 o 6 12 0 5974.86 6096.93 319.73 o 7 12 0 1889.37 1874.96 235.56 o 8 12 0 5227.01 5792.57 308.64 o 1 13 0 1015.10 952.66 35.24 o 2 13 0 1.69 -6.53 9.14 o 3 13 0 20.38 11.75 9.79 o 4 13 0 323.81 310.28 17.84 o 5 13 0 301.00 315.87 14.77 o 6 13 0 22.68 25.12 7.18 o 7 13 0 40.68 28.39 7.21 o 8 13 0 43.91 37.53 11.29 o 0 14 0 9750.83 9736.74 361.49 o 1 14 0 475.54 494.60 24.80 o 2 14 0 4666.86 4878.16 227.07 o 3 14 0 1537.41 1459.39 41.90 o 4 14 0 7904.05 7874.48 262.96 o 5 14 0 204.66 193.32 11.25 o 6 14 0 4249.45 4322.65 537.02 o 7 14 0 775.54 762.38 70.47 o 1 15 0 19627.02 18927.99 679.91 o 2 15 0 1084.60 1063.59 66.56 o 3 15 0 9771.24 9867.13 234.96 o 4 15 0 820.57 783.32 38.76 o 5 15 0 10572.10 11688.25 685.13 o 6 15 0 513.62 479.63 58.73 o 7 15 0 4648.51 4612.90 505.69 o 0 16 0 49.28 35.24 13.05 o 1 16 0 85.54 108.32 31.32 o 2 16 0 16.07 25.99 6.52 o 3 16 0 14.21 19.74 6.53 o 4 16 0 180.38 133.11 15.66 o 5 16 0 7.75 -5.52 5.95 o 6 16 0 42.90 31.71 8.15 o 7 16 0 157.85 115.49 11.25 o 1 17 0 6274.60 6084.00 160.52 o 2 17 0 1.38 3.48 5.31 o 3 17 0 5143.18 5118.05 153.58 o 4 17 0 552.81 492.00 24.62 o 5 17 0 4034.07 4326.66 157.25 o 6 17 0 362.68 300.01 18.27 o 0 18 0 10440.27 10342.27 442.40 o 1 18 0 50.54 49.08 9.14 o 2 18 0 7353.75 7582.23 201.89 o 3 18 0 187.24 158.83 13.75 o 4 18 0 8832.87 9684.12 313.86 o 5 18 0 1081.45 1178.05 122.67 o 6 18 0 5099.16 5580.16 411.08 o 1 19 0 67.78 61.34 8.44 o 2 19 0 9.02 12.40 5.70 o 3 19 0 54.52 36.26 14.36 o 4 19 0 0.17 -5.95 5.95 o 5 19 0 81.21 66.68 9.09 o 0 20 0 5858.96 6055.29 264.92 o 1 20 0 3.70 1.55 5.94 o 2 20 0 6266.86 6496.07 190.40 o 3 20 0 19.43 17.84 9.14 o 4 20 0 3584.46 3913.04 210.76 o 5 20 0 931.81 977.57 45.76 o 1 21 0 6227.81 6472.89 189.23 o 2 21 0 102.53 60.03 15.66 o 3 21 0 3943.62 4146.04 157.91 o 4 21 0 86.81 65.25 14.36 o 0 22 0 18.60 36.54 20.88 o 1 22 0 0.15 13.05 16.97 o 2 22 0 47.75 18.27 15.66 o 3 22 0 25.35 13.05 14.36 o 1 23 0 4279.98 4819.43 174.87 o 2 23 0 175.07 131.81 20.88 o -9 1 1 1257.15 1260.12 42.33 o -8 1 1 6486.63 6471.05 112.56 o -7 1 1 3565.29 3523.80 58.55 o -6 1 1 9444.55 9000.64 139.26 o -5 1 1 123.24 113.12 5.01 o -4 1 1 15772.74 14904.00 205.98 o -3 1 1 10240.38 10885.08 126.86 o -2 1 1 27839.62 25945.27 418.42 o -1 1 1 242.30 275.36 4.61 o 1 1 1 2681.88 2848.94 49.42 o 2 1 1 31223.13 30147.97 600.76 o 3 1 1 1096.07 1097.06 21.53 o 4 1 1 11649.63 11894.86 165.87 o 5 1 1 906.08 889.27 19.58 o 6 1 1 10000.10 10169.41 154.21 o 7 1 1 540.40 541.55 19.76 o 8 1 1 3392.12 3342.59 80.64 o 9 1 1 2981.43 2928.46 130.50 o -9 2 1 3832.46 3990.31 116.66 o -8 2 1 1537.91 1504.82 43.46 o -7 2 1 7062.63 6970.64 117.75 o -6 2 1 626.20 658.01 16.13 o -5 2 1 19509.32 18644.76 285.60 o -4 2 1 573.81 610.75 10.15 o -3 2 1 15133.71 14174.20 165.74 o -2 2 1 7.77 19.58 0.92 o -1 2 1 25300.48 27166.57 1305.02 o 0 2 1 25.12 19.66 1.85 o 1 2 1 17745.77 18392.27 501.13 o 2 2 1 110.52 103.03 3.13 o 3 2 1 38912.82 38093.54 780.72 o 4 2 1 1569.47 1587.29 23.66 o 5 2 1 11243.28 11516.73 276.01 o 6 2 1 1614.62 1714.35 37.19 o 7 2 1 9481.14 9571.26 181.40 o 8 2 1 2065.22 2005.21 58.59 o 9 2 1 2334.75 2295.11 87.93 o -9 3 1 24.92 10.44 9.23 o -8 3 1 5.97 8.87 7.20 o -7 3 1 451.33 410.14 19.31 o -6 3 1 186.24 157.82 7.21 o -5 3 1 700.61 680.35 12.82 o -4 3 1 1313.59 1467.96 48.29 o -3 3 1 9.66 17.07 1.85 o -2 3 1 2579.66 2758.31 35.07 o -1 3 1 800.69 825.60 26.10 o 0 3 1 2400.95 2609.36 64.60 o 1 3 1 159.86 176.95 4.61 o 2 3 1 246.77 282.10 9.14 o 3 3 1 8.30 12.71 1.96 o 4 3 1 10.99 25.75 3.26 o 5 3 1 1093.97 1096.99 31.97 o 6 3 1 1544.34 1450.97 28.71 o 7 3 1 233.79 193.38 21.53 o 8 3 1 107.29 111.15 17.62 o 9 3 1 81.48 60.38 12.53 o -9 4 1 3823.00 3788.18 94.11 o -8 4 1 2314.27 2387.37 52.36 o -7 4 1 6407.36 6538.28 169.00 o -6 4 1 3510.70 3495.77 59.39 o -5 4 1 14381.88 14414.49 224.23 o -4 4 1 466.34 452.24 8.31 o -3 4 1 35958.32 34201.64 619.47 o -2 4 1 3777.86 4190.30 60.32 o -1 4 1 25100.04 24272.46 803.89 o 0 4 1 94.27 103.85 5.87 o 1 4 1 14469.61 14351.83 615.97 o 2 4 1 4102.00 4683.56 65.83 o 3 4 1 22239.41 22796.70 308.21 o 4 4 1 3612.43 3610.42 150.08 o 5 4 1 14842.48 15358.57 743.21 o 6 4 1 1852.91 1901.62 107.01 o 7 4 1 3883.16 3820.72 153.99 o 8 4 1 1648.47 1751.95 118.76 o 9 4 1 2590.47 2656.03 103.75 o -9 5 1 968.31 935.16 32.14 o -8 5 1 3132.30 3150.61 82.75 o -7 5 1 315.60 294.33 14.42 o -6 5 1 7200.07 7625.04 149.28 o -5 5 1 1485.97 1583.39 31.97 o -4 5 1 13691.75 13702.34 203.50 o -3 5 1 264.61 264.80 5.95 o -2 5 1 44815.73 41764.52 1720.01 o -1 5 1 826.29 889.02 21.53 o 0 5 1 18769.13 18020.57 460.02 o 1 5 1 692.45 820.04 20.88 o 2 5 1 20806.95 20567.51 549.41 o 3 5 1 3450.17 3581.76 95.27 o 4 5 1 16297.33 16416.20 651.20 o 5 5 1 2330.89 2433.23 92.00 o 6 5 1 5390.49 5653.60 303.42 o 7 5 1 1578.28 1622.22 66.56 o 8 5 1 6862.60 6835.18 285.80 o 9 5 1 727.26 696.41 47.63 o -9 6 1 29.80 21.59 13.70 o -8 6 1 4.95 7.83 6.87 o -7 6 1 5.68 8.61 4.34 o -6 6 1 178.69 173.61 9.14 o -5 6 1 109.68 124.23 9.14 o -4 6 1 170.27 157.71 8.48 o -3 6 1 1530.73 1623.59 29.89 o -2 6 1 300.28 315.72 13.05 o 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1601.17 1568.41 60.03 o -5 8 1 6974.56 7159.34 120.70 o -4 8 1 125.67 122.23 6.71 o -3 8 1 8822.64 8851.90 249.91 o -2 8 1 370.63 354.88 18.27 o -1 8 1 24679.52 23922.10 1340.25 o 0 8 1 132.39 113.54 6.46 o 1 8 1 19376.17 18673.66 1327.20 o 2 8 1 197.09 155.30 5.01 o 3 8 1 11343.38 11008.82 205.92 o 4 8 1 1180.93 1230.63 25.71 o 5 8 1 4967.08 5159.65 261.66 o 6 8 1 494.67 538.03 33.93 o 7 8 1 5091.27 5545.00 304.72 o 8 8 1 2376.14 2499.42 162.47 o -9 9 1 153.12 130.01 17.53 o -8 9 1 595.68 547.24 28.06 o -7 9 1 14.48 12.35 4.77 o -6 9 1 122.04 130.80 23.49 o -5 9 1 330.01 314.51 10.86 o -4 9 1 5.44 19.74 6.53 o -3 9 1 443.98 487.06 14.28 o -2 9 1 91.96 68.92 5.01 o -1 9 1 47.47 29.03 6.53 o 0 9 1 820.14 749.08 26.10 o 1 9 1 119.79 133.84 5.54 o 2 9 1 647.21 596.86 15.04 o 3 9 1 30.50 26.34 4.57 o 4 9 1 1352.46 1290.73 33.99 o 5 9 1 576.76 534.58 14.76 o 6 9 1 21.82 12.72 5.87 o 7 9 1 37.52 47.84 7.00 o 8 9 1 274.36 254.41 18.10 o -8 10 1 648.90 598.89 52.20 o -7 10 1 6609.03 6667.02 281.88 o -6 10 1 1701.52 1672.10 72.43 o -5 10 1 13153.78 13149.43 973.54 o -4 10 1 2005.42 2083.88 50.91 o -3 10 1 15468.40 16418.85 368.67 o -2 10 1 159.58 164.91 13.70 o -1 10 1 28583.73 27098.71 1051.85 o 0 10 1 458.63 455.45 19.58 o 1 10 1 17116.06 16602.45 592.48 o 2 10 1 541.20 481.14 12.53 o 3 10 1 25288.50 24624.27 559.11 o 4 10 1 1714.19 1666.30 40.68 o 5 10 1 7424.74 7375.57 383.68 o 6 10 1 2080.02 2159.64 107.01 o 7 10 1 5979.60 6286.29 868.49 o 8 10 1 1498.56 1507.42 108.32 o -8 11 1 3365.62 3307.50 97.22 o -7 11 1 1885.94 1872.20 193.14 o -6 11 1 7027.85 6563.51 297.54 o -5 11 1 1363.84 1303.88 46.98 o -4 11 1 6074.14 6194.51 185.97 o -3 11 1 407.92 443.22 15.69 o -2 11 1 8663.70 8621.11 1012.04 o -1 11 1 185.82 172.26 15.66 o 0 11 1 6985.42 6206.67 176.18 o 1 11 1 2.60 8.70 2.61 o 2 11 1 13132.50 12665.19 246.30 o 3 11 1 92.18 98.16 7.21 o 4 11 1 6699.44 6536.57 174.22 o 5 11 1 1309.66 1350.76 60.03 o 6 11 1 3241.44 3385.65 198.36 o 7 11 1 979.44 1015.59 35.99 o 8 11 1 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