#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018140.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_2018140_Fobs loop_ _publ_author_name 'Pavlishchuk, Anna V.' 'Kolotilov, Sergey V.' 'Fritsky, Igor O.' 'Zeller, Matthias' 'Addison, Anthony W.' 'Hunter, Allen D.' _publ_section_title ; Structural trends in a series of isostructural lanthanide--copper metallacrown sulfates (Ln^III^ = Pr, Nd, Sm, Eu, Gd, Dy and Ho): hexaaquapentakis[\m~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III) heptaaquapentakis[\m~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III) sulfate hexahydrate ; _journal_coeditor_code GD3394 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m255 _journal_page_last m265 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.754 _cell_angle_beta 91.452 _cell_angle_gamma 105.290 _cell_length_a 9.5987 _cell_length_b 11.5733 _cell_length_c 16.2193 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.6876 _[local]_cod_data_source_file gd3394VIsup7.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10mz121_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.44 _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' 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 76375.20 64631.42 3147.14 o 2 0 0 3689.33 3776.08 132.97 o 3 0 0 450.59 463.93 19.63 o 4 0 0 15996.47 16468.39 648.80 o 5 0 0 25801.84 27111.48 1008.26 o 6 0 0 10188.38 10376.97 293.68 o 7 0 0 545.69 533.21 22.32 o 8 0 0 107.84 121.79 22.78 o 9 0 0 6270.10 6176.85 321.76 o 10 0 0 2354.81 2217.26 239.56 o 11 0 0 2.75 11.74 14.70 o 12 0 0 104.57 103.34 39.93 o -12 1 0 1486.16 1479.58 205.50 o -11 1 0 3748.03 3390.70 295.92 o -10 1 0 7723.01 6986.59 706.93 o -9 1 0 2681.66 2634.83 95.94 o -8 1 0 3883.42 3916.09 138.72 o -7 1 0 14247.55 14124.43 822.08 o -6 1 0 15821.54 16719.49 567.28 o -5 1 0 36053.71 38948.93 1318.35 o -4 1 0 709.66 655.98 47.99 o -3 1 0 6801.79 7178.87 395.45 o -2 1 0 15170.53 15719.02 870.82 o -1 1 0 8839.18 9747.71 270.04 o 0 1 0 21401.71 17077.28 567.83 o 1 1 0 26007.34 27072.38 751.81 o 2 1 0 166.39 191.47 8.13 o 3 1 0 5690.65 6337.35 216.62 o 4 1 0 5759.38 6433.26 182.42 o 5 1 0 1081.02 1053.35 33.98 o 6 1 0 1608.71 1601.97 50.63 o 7 1 0 0.27 7.33 11.14 o 8 1 0 23.85 26.51 9.81 o 9 1 0 347.13 338.20 32.88 o 10 1 0 1278.01 1282.41 61.47 o 11 1 0 1411.17 1383.03 67.12 o 12 1 0 1919.74 1538.34 115.08 o 13 1 0 494.46 519.04 75.16 o -12 2 0 1191.06 1141.42 75.16 o -11 2 0 5549.99 5184.53 355.81 o -10 2 0 3520.28 3517.80 135.17 o -9 2 0 326.39 315.01 17.87 o -8 2 0 1202.64 1221.02 41.62 o -7 2 0 162.07 168.59 11.50 o -6 2 0 58346.16 59498.87 2597.56 o -5 2 0 40263.92 43690.95 1478.09 o -4 2 0 121.23 122.13 9.96 o -3 2 0 9177.08 8463.98 496.65 o -2 2 0 1902.09 1946.77 115.20 o -1 2 0 196.58 158.96 8.30 o 0 2 0 2185.45 1897.69 108.50 o 1 2 0 17589.19 18279.71 616.24 o 2 2 0 66178.61 68140.88 1889.50 o 3 2 0 11625.49 12573.80 351.04 o 4 2 0 1488.81 1713.44 61.18 o 5 2 0 11432.02 11710.11 397.79 o 6 2 0 12206.60 12714.02 357.22 o 7 2 0 975.39 1030.77 37.58 o 8 2 0 5.32 -1.57 12.92 o 9 2 0 2361.15 2302.49 95.22 o 10 2 0 1290.34 1268.02 61.47 o 11 2 0 1682.36 1759.11 124.48 o 12 2 0 1645.92 1658.12 122.13 o -11 3 0 1293.09 1301.13 79.85 o -10 3 0 335.91 356.13 21.59 o -9 3 0 32.97 32.70 9.17 o -8 3 0 13385.30 13358.04 456.59 o -7 3 0 12649.70 12683.49 356.91 o -6 3 0 19.40 89.13 64.59 o -5 3 0 1755.31 1843.76 66.88 o -4 3 0 15385.34 15573.27 435.03 o -3 3 0 5298.61 5018.53 141.14 o -2 3 0 9281.54 9897.04 455.63 o -1 3 0 11629.78 12038.10 336.38 o 0 3 0 4604.53 4388.15 156.99 o 1 3 0 15618.45 16052.90 447.13 o 2 3 0 8941.37 8594.15 241.96 o 3 3 0 898.33 945.26 37.35 o 4 3 0 1381.93 1505.13 46.51 o 5 3 0 7817.63 8195.08 237.30 o 6 3 0 30048.85 31557.07 878.77 o 7 3 0 14546.31 16036.53 1305.83 o 8 3 0 8958.04 8760.32 450.93 o 9 3 0 511.71 484.66 61.06 o 10 3 0 12.79 26.69 27.01 o 11 3 0 333.76 317.06 56.37 o 12 3 0 1908.89 1909.42 133.87 o -12 4 0 949.31 1002.86 72.81 o -11 4 0 563.22 561.85 42.27 o -10 4 0 1533.72 1584.39 63.53 o -9 4 0 7388.65 7857.58 273.76 o -8 4 0 1997.73 2090.34 65.29 o -7 4 0 10.86 12.79 7.34 o -6 4 0 3905.77 4044.55 142.36 o -5 4 0 32104.58 31782.68 2082.04 o -4 4 0 28985.89 30945.26 1047.21 o -3 4 0 8594.29 9227.15 344.07 o -1 4 0 18727.60 17591.29 608.33 o 0 4 0 14314.03 13125.59 561.32 o 1 4 0 19908.07 18476.74 664.79 o 2 4 0 1893.42 1816.99 55.17 o 3 4 0 601.09 688.49 23.73 o 4 4 0 1046.40 1049.36 34.42 o 5 4 0 984.65 1032.90 50.49 o 6 4 0 833.26 898.03 97.47 o 7 4 0 2168.86 2239.90 221.94 o 8 4 0 3506.10 3434.34 134.40 o 9 4 0 746.87 741.62 42.87 o 10 4 0 557.37 601.24 68.11 o 11 4 0 457.06 533.13 70.46 o -13 5 0 5447.33 5786.98 312.37 o -12 5 0 1615.84 1670.37 71.63 o -11 5 0 1351.59 1386.13 77.50 o -10 5 0 9442.94 9637.35 335.64 o -9 5 0 12189.36 12639.55 447.41 o -8 5 0 6167.94 6379.22 223.29 o -7 5 0 111.23 108.50 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13401.96 12926.58 527.51 o 2 6 0 2567.22 2648.55 160.38 o 3 6 0 24.16 46.06 8.13 o 4 6 0 13664.36 14108.66 397.85 o 5 6 0 10413.47 10813.17 389.41 o 6 6 0 10283.77 10301.01 530.79 o 7 6 0 419.88 370.06 28.74 o 8 6 0 16.12 21.84 16.36 o 9 6 0 586.07 706.93 68.11 o 10 6 0 4364.84 4427.13 251.30 o -13 7 0 1778.30 2179.91 178.49 o -12 7 0 2954.95 2978.19 131.52 o -11 7 0 476.77 527.95 44.62 o -10 7 0 3737.47 3801.08 139.73 o -9 7 0 818.45 822.94 39.75 o -8 7 0 9238.29 9668.09 335.90 o -7 7 0 28837.70 29342.76 998.41 o -6 7 0 3795.76 3942.33 142.36 o -5 7 0 64.02 78.70 11.63 o -4 7 0 182.10 194.11 16.61 o -3 7 0 6784.19 6240.49 368.73 o -2 7 0 7522.81 7352.13 209.16 o -1 7 0 34.83 37.58 16.44 o 0 7 0 1446.10 1364.09 44.95 o 1 7 0 10518.97 10138.73 287.97 o 2 7 0 3203.64 2714.14 200.81 o 3 7 0 4468.32 4024.65 144.45 o 4 7 0 1382.72 1364.54 84.55 o 5 7 0 4575.84 4623.44 175.20 o 6 7 0 12029.23 11801.81 426.72 o 7 7 0 7423.23 7079.97 263.22 o 8 7 0 8.11 14.09 18.27 o 9 7 0 800.23 951.19 82.20 o -13 8 0 2357.21 2489.64 102.32 o -12 8 0 6731.13 6933.54 249.71 o -11 8 0 1380.95 1508.91 66.18 o -10 8 0 69.78 90.72 16.61 o -9 8 0 66.02 104.99 25.83 o -8 8 0 4491.36 4373.91 159.01 o -7 8 0 6788.95 7060.24 249.24 o -6 8 0 5226.38 5274.29 188.78 o -5 8 0 5410.29 5085.68 183.05 o -4 8 0 1210.01 1280.30 82.20 o -3 8 0 4310.14 4148.83 151.41 o -2 8 0 12111.78 11800.39 531.75 o -1 8 0 3728.76 4069.97 139.46 o 0 8 0 865.57 856.62 34.73 o 1 8 0 271.25 331.53 18.89 o 2 8 0 2818.19 2797.24 86.32 o 3 8 0 28.02 29.57 10.33 o 4 8 0 189.00 148.10 19.72 o 5 8 0 1297.95 1220.86 57.28 o 6 8 0 674.60 705.93 41.42 o 7 8 0 70.82 68.40 19.72 o 8 8 0 556.31 580.11 65.76 o 9 8 0 13.49 14.09 35.23 o -13 9 0 6949.59 7575.72 274.47 o -12 9 0 7899.66 8623.94 307.56 o -11 9 0 2467.77 2586.00 103.55 o -10 9 0 1063.13 1159.21 55.47 o -9 9 0 2402.44 2510.27 98.55 o -8 9 0 2234.27 2266.16 89.49 o -7 9 0 878.43 909.85 43.99 o -6 9 0 639.69 639.82 34.01 o -5 9 0 2178.84 2024.07 191.41 o -3 9 0 62.30 178.49 23.49 o -2 9 0 715.94 665.47 72.81 o -1 9 0 859.09 891.41 33.22 o 0 9 0 3.49 54.44 33.31 o 1 9 0 5633.19 5689.36 247.76 o 2 9 0 886.65 861.43 34.46 o 3 9 0 517.83 434.35 44.62 o 4 9 0 7.29 3.52 13.29 o 5 9 0 73.88 72.44 25.83 o 6 9 0 7078.81 6699.05 250.75 o 7 9 0 8955.21 9352.17 483.81 o 8 9 0 2237.00 2313.38 145.61 o -12 10 0 1.74 -6.76 20.71 o -11 10 0 777.39 852.31 48.97 o -10 10 0 1.95 4.81 16.36 o -9 10 0 975.13 969.28 48.97 o -8 10 0 984.38 930.27 117.43 o -7 10 0 173.42 203.79 50.50 o -6 10 0 2603.92 2338.05 192.59 o -5 10 0 3069.34 2891.65 165.58 o -4 10 0 446.79 477.00 77.50 o -3 10 0 671.76 639.77 59.89 o -2 10 0 760.48 792.47 40.06 o -1 10 0 19948.81 19525.48 670.59 o 0 10 0 12532.01 12684.38 359.60 o 1 10 0 8962.39 9252.61 345.21 o 2 10 0 2471.26 2671.30 106.13 o 3 10 0 616.16 646.10 39.00 o 4 10 0 507.71 474.48 34.76 o 5 10 0 3241.16 2732.86 393.39 o 6 10 0 1604.17 1404.11 214.90 o 7 10 0 4097.25 4004.38 225.47 o -12 11 0 4694.33 5023.19 192.83 o -11 11 0 2465.42 2456.85 105.21 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o 3 14 0 5186.74 5845.69 324.11 o -7 15 0 2612.82 2527.85 192.59 o -6 15 0 649.99 701.31 105.69 o -5 15 0 3909.78 4099.55 160.49 o -4 15 0 1655.23 1733.73 79.51 o -3 15 0 789.44 818.69 46.80 o -2 15 0 526.76 521.39 58.72 o -1 15 0 224.32 227.82 44.62 o 0 15 0 316.21 307.67 46.97 o 1 15 0 2898.10 3353.82 199.63 o 2 15 0 2205.22 2419.07 159.71 o -5 16 0 238.22 256.00 39.93 o -4 16 0 717.75 721.02 58.72 o -3 16 0 2105.95 1989.27 115.08 o 1 -16 1 325.73 371.08 61.06 o 2 -16 1 2632.50 2733.78 171.45 o 3 -16 1 1733.89 1826.65 83.48 o 4 -16 1 3497.77 3399.72 137.00 o 5 -16 1 2464.82 2421.42 136.22 o -2 -15 1 4986.64 2665.67 171.45 o -1 -15 1 992.75 1129.68 91.60 o 0 -15 1 603.43 723.37 70.46 o 1 -15 1 3192.49 3393.74 199.63 o 2 -15 1 1379.94 1447.04 75.16 o 3 -15 1 328.75 353.90 32.11 o 4 -15 1 6.69 22.04 19.92 o 5 -15 1 76.00 103.14 27.01 o 6 -15 1 1442.38 1375.39 105.69 o 7 -15 1 1.12 19.60 30.53 o -2 -14 1 920.53 1136.73 89.25 o -1 -14 1 854.22 948.84 77.50 o 0 -14 1 74.71 133.87 32.88 o 1 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