#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016204.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_2016204_Fobs loop_ _publ_author_name 'Misra, Phalguni' 'Koner, Rajesh' 'Nayak, Malabika' 'Mohanta, Sasankasekhar' 'Low, John N.' 'Ferguson, George' 'Glidewell, Christopher' _publ_section_title ; Hydrated hexacyanometallate(III) salts of triaqua(18-crown-6)lanthanoid(III) and tetraaqua(18-crown-6)lanthanoid(III) cations containing nine- and ten-coordinate lanthanoids ; _journal_coeditor_code GG3119 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m440 _journal_page_last m444 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.349 _cell_angle_beta 70.096 _cell_angle_gamma 66.030 _cell_length_a 11.0563 _cell_length_b 11.1562 _cell_length_c 14.2127 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file gg3119Vsup6.hkl _cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' SM-G11 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.31 _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 2 0 0 38.50 96.96 16.01 o 3 0 0 7527.93 7218.88 134.61 o 4 0 0 12245.16 11740.09 191.73 o 5 0 0 1715.92 1426.03 20.24 o 6 0 0 6.68 25.77 2.46 o 7 0 0 3999.42 3978.59 55.46 o 8 0 0 975.98 885.50 19.86 o 9 0 0 3446.90 3721.21 54.55 o 10 0 0 2276.87 2316.20 42.89 o 11 0 0 231.49 263.58 14.34 o 12 0 0 869.60 914.96 42.34 o -12 1 0 357.67 337.67 28.94 o -11 1 0 892.61 933.29 33.27 o -10 1 0 978.62 1043.31 25.30 o -9 1 0 43.77 83.78 6.45 o -8 1 0 5182.42 5296.31 86.13 o -7 1 0 23.41 92.70 5.68 o -6 1 0 5963.27 5718.53 69.24 o -5 1 0 4992.82 4282.32 61.71 o -4 1 0 1347.93 1423.97 23.63 o -3 1 0 1356.16 1624.33 55.03 o -2 1 0 858.44 866.91 16.49 o 2 1 0 5037.09 4433.08 85.04 o 3 1 0 10366.29 10146.00 252.04 o 4 1 0 6490.24 5584.68 92.55 o 5 1 0 579.52 776.53 20.71 o 6 1 0 10049.50 9959.27 134.00 o 7 1 0 193.21 220.16 5.81 o 8 1 0 4033.20 3755.02 49.47 o 9 1 0 2620.80 2603.30 40.86 o 10 1 0 729.64 787.69 19.18 o 11 1 0 582.74 507.49 15.26 o 12 1 0 19.04 47.74 9.83 o 13 1 0 2050.54 2039.96 94.64 o -12 2 0 790.70 679.67 54.76 o -11 2 0 1170.08 1115.09 72.82 o -10 2 0 61.38 56.54 5.95 o -9 2 0 2275.89 2303.33 45.79 o -8 2 0 123.59 260.29 10.77 o -7 2 0 6085.77 6290.92 80.62 o -6 2 0 3621.57 4081.96 58.78 o -5 2 0 7682.64 7029.16 96.66 o -4 2 0 1642.31 1722.21 28.80 o -3 2 0 908.72 762.96 14.33 o -2 2 0 30585.91 26757.78 479.66 o -1 2 0 0.64 37.02 2.79 o 0 2 0 1329.53 1060.03 21.52 o 1 2 0 1349.11 1734.70 86.18 o 2 2 0 4977.41 4540.71 83.61 o 3 2 0 16048.30 17609.49 506.79 o 4 2 0 3203.80 3264.07 48.51 o 5 2 0 10660.24 10628.40 181.85 o 6 2 0 342.94 476.17 17.18 o 7 2 0 3457.33 3364.12 41.66 o 8 2 0 1449.50 1419.35 20.77 o 9 2 0 2678.40 2633.19 46.70 o 10 2 0 262.62 282.25 7.38 o 11 2 0 19.80 26.56 5.09 o 12 2 0 3426.94 3501.78 130.63 o 13 2 0 51.82 39.41 16.78 o -11 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0 3023.45 2962.17 71.85 o 11 8 0 615.40 531.04 19.38 o 12 8 0 88.67 70.96 13.67 o -6 9 0 33.03 118.92 12.18 o -5 9 0 2274.34 2543.86 87.51 o -4 9 0 200.84 175.55 10.01 o -3 9 0 504.67 564.41 18.57 o -2 9 0 2068.03 2244.83 65.40 o -1 9 0 1125.42 1002.86 23.60 o 0 9 0 4301.39 4385.97 84.50 o 1 9 0 617.42 685.73 15.63 o 2 9 0 2542.71 2708.16 49.05 o 3 9 0 525.10 599.97 14.16 o 4 9 0 3866.98 3989.29 75.04 o 5 9 0 4365.72 5092.19 116.07 o 6 9 0 19.44 29.86 5.64 o 7 9 0 2314.51 2616.65 56.13 o 8 9 0 110.27 144.24 6.69 o 9 9 0 1184.13 1263.23 29.66 o 10 9 0 732.91 722.10 25.65 o 11 9 0 324.76 302.72 18.08 o 12 9 0 1929.30 1772.41 100.36 o -5 10 0 139.44 177.73 14.26 o -4 10 0 367.60 418.51 24.18 o -3 10 0 974.11 1014.93 39.17 o -2 10 0 407.85 400.72 16.24 o -1 10 0 910.05 1068.16 30.97 o 0 10 0 296.05 386.30 17.34 o 1 10 0 2251.29 2310.08 87.61 o 2 10 0 66.70 97.33 7.92 o 3 10 0 1330.69 1431.32 29.20 o 4 10 0 5452.12 5896.47 123.80 o 5 10 0 690.53 715.75 16.37 o 6 10 0 561.19 525.23 17.36 o 7 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10.08 27.40 13.22 o 2 6 17 1297.49 1121.77 64.81 o 3 6 17 53.94 91.87 42.19 o 4 6 17 1736.69 1838.60 99.84 o 5 6 17 1215.81 1293.34 73.04 o 6 6 17 655.81 797.52 52.94 o 7 6 17 391.30 379.90 37.53 o 8 6 17 3.81 21.61 15.91 o 9 6 17 1537.30 1596.68 93.07 o 1 7 17 1204.39 1306.43 123.72 o 2 7 17 2.50 -7.54 18.76 o 3 7 17 1485.88 1460.33 93.19 o 4 7 17 609.65 576.52 43.02 o 5 7 17 803.28 857.35 54.68 o 6 7 17 322.27 352.64 25.76 o 7 7 17 188.96 156.89 24.39 o 8 7 17 3130.38 3269.92 293.60 o 9 7 17 26.33 25.80 12.45 o 2 8 17 1013.48 987.79 101.80 o 3 8 17 1197.97 1194.22 108.75 o 4 8 17 461.45 457.51 37.51 o 5 8 17 348.25 318.64 20.93 o 6 8 17 34.66 62.60 11.38 o 7 8 17 2791.28 3388.77 241.74 o 8 8 17 0.91 33.17 11.72 o 9 8 17 571.39 607.63 38.36 o 3 9 17 291.16 217.59 26.75 o 4 9 17 368.18 336.42 30.33 o 5 9 17 143.95 125.75 16.58 o 6 9 17 1919.21 1838.70 93.68 o 7 9 17 24.79 35.50 14.79 o 8 9 17 561.23 567.73 36.42 o 5 10 17 1603.96 1403.64 94.00 o 6 10 17 10.65 30.17 17.55 o 7 10 17 768.45 681.00 41.84 o 3 3 18 219.67 258.19 24.47 o 4 3 18 627.52 655.69 48.72 o 5 3 18 116.67 98.38 32.39 o 6 3 18 1807.94 1691.85 198.52 o 2 4 18 122.24 88.33 19.47 o 3 4 18 699.35 743.76 67.03 o 4 4 18 375.27 416.67 29.38 o 5 4 18 1499.26 1638.26 79.09 o 6 4 18 292.20 312.08 29.25 o 7 4 18 798.56 641.13 48.45 o 2 5 18 1268.04 1170.08 99.09 o 3 5 18 300.13 318.18 38.60 o 4 5 18 1372.92 1496.53 79.72 o 5 5 18 425.36 457.55 34.82 o 6 5 18 757.31 912.61 65.27 o 7 5 18 25.62 30.54 15.84 o 3 6 18 1810.85 1773.16 118.26 o 4 6 18 36.33 36.77 19.03 o 5 6 18 992.55 1109.34 82.52 o 6 6 18 32.23 12.56 14.80 o 7 6 18 349.79 474.33 69.53 o 4 7 18 1476.26 1574.91 115.41 o 5 7 18 20.05 10.66 18.64 o 6 7 18 452.26 414.12 46.45 o 7 7 18 1072.18 1053.11 106.01 o 5 8 18 808.87 762.70 54.07 o 6 8 18 1177.51 1288.17 120.20 o