#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181087 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/67/2216731.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_2216731_Fobs loop_ _publ_author_name 'Alikberova, Ludmila Yu.' 'Albov, Dmitry V.' 'Golubev, Denis V.' 'Kravchenko, Valery V.' 'Rukk, Nataliya S.' _publ_section_title ; Tetraaquatetraureaneodymium(III) triiodide ; _journal_coeditor_code RK2058 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3078 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.136 _cell_angle_gamma 90.000 _cell_length_a 7.7633 _cell_length_b 10.5970 _cell_length_c 15.1403 _exptl_crystal_F_000 774.00 _reflns_d_resolution_high 0.7116 _cod_data_source_file rk2058Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ndur in P 2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.83 _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, -y, -z' 'x, -y, 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 0 279.25 254.01 11.37 o 2 0 0 27.81 28.17 15.03 o 3 0 0 24663.06 24940.16 654.96 o 4 0 0 12000.71 11642.25 112.57 o 5 0 0 4065.75 3773.59 74.69 o 6 0 0 16861.77 17134.33 178.56 o 7 0 0 304.21 231.14 46.10 o 8 0 0 648.46 652.08 60.90 o 9 0 0 637.97 641.50 66.59 o 10 0 0 587.15 467.27 45.66 o 0 1 0 1187.05 1249.14 24.20 o 1 1 0 15346.18 16539.94 334.96 o 2 1 0 8334.26 8785.02 69.05 o 3 1 0 16960.68 17496.63 116.86 o 4 1 0 400.25 394.53 30.26 o 5 1 0 3457.86 3542.39 74.60 o 6 1 0 1.99 33.73 33.73 o 7 1 0 1242.34 1226.51 68.33 o 8 1 0 63.48 43.00 43.00 o 9 1 0 630.81 581.27 67.91 o 10 1 0 9.35 4.85 35.17 o 0 2 0 7484.53 7705.31 64.39 o 1 2 0 123.04 125.59 16.45 o 2 2 0 24175.55 25623.14 584.64 o 3 2 0 35417.19 36059.03 812.45 o 4 2 0 3372.07 3169.07 63.23 o 5 2 0 149.17 171.55 29.41 o 6 2 0 1608.17 1577.40 64.28 o 7 2 0 751.53 676.26 55.66 o 8 2 0 568.28 617.14 61.37 o 9 2 0 1054.72 1119.94 79.11 o 10 2 0 1.80 6.60 34.92 o 0 3 0 86923.36 85478.63 1065.44 o 1 3 0 686.39 723.69 30.03 o 2 3 0 5902.04 5743.88 66.66 o 3 3 0 11771.80 11376.14 103.39 o 4 3 0 12519.41 12072.73 124.29 o 5 3 0 68.76 79.72 29.66 o 6 3 0 12321.82 12419.27 162.80 o 7 3 0 270.89 283.40 44.61 o 8 3 0 728.05 735.12 66.94 o 9 3 0 463.71 488.65 63.75 o 10 3 0 401.38 378.33 46.88 o 0 4 0 10545.91 11381.63 107.35 o 1 4 0 20341.56 20553.95 134.26 o 2 4 0 2184.15 2103.89 48.17 o 3 4 0 15.32 50.82 21.91 o 4 4 0 554.11 547.89 34.91 o 5 4 0 11032.66 10641.87 139.83 o 6 4 0 159.71 175.49 38.27 o 7 4 0 1799.92 1907.59 83.27 o 8 4 0 521.42 389.32 63.86 o 9 4 0 149.88 128.17 56.20 o 0 5 0 9378.29 9637.78 111.01 o 1 5 0 118.01 88.96 26.09 o 2 5 0 8344.08 8230.62 102.04 o 3 5 0 15594.52 14474.76 140.55 o 4 5 0 1977.93 1943.98 61.43 o 5 5 0 658.73 609.15 46.51 o 6 5 0 696.05 681.94 58.02 o 7 5 0 63.71 135.46 41.86 o 8 5 0 431.72 552.34 61.26 o 9 5 0 366.86 383.93 61.38 o 0 6 0 2979.28 3133.61 73.89 o 1 6 0 6127.16 6805.48 101.46 o 2 6 0 17519.59 18085.85 162.62 o 3 6 0 362.81 329.98 35.77 o 4 6 0 3092.27 3039.66 82.58 o 5 6 0 1812.01 1835.77 74.33 o 6 6 0 1062.56 1078.58 68.03 o 7 6 0 193.05 129.34 54.03 o 8 6 0 830.07 986.32 77.47 o 9 6 0 206.82 203.98 46.18 o 0 7 0 2581.24 2842.96 75.97 o 1 7 0 14057.97 13963.96 158.32 o 2 7 0 10771.18 10973.91 141.73 o 3 7 0 900.06 955.07 53.15 o 4 7 0 1979.27 2061.65 74.58 o 5 7 0 5091.22 5073.13 122.13 o 6 7 0 120.87 61.05 44.91 o 7 7 0 938.20 1167.40 80.51 o 8 7 0 1078.81 1225.51 86.83 o 9 7 0 41.22 59.51 39.10 o 0 8 0 236.03 292.23 48.45 o 1 8 0 376.82 402.33 47.38 o 2 8 0 585.58 613.62 52.21 o 3 8 0 25.31 25.76 37.25 o 4 8 0 116.43 217.46 48.42 o 5 8 0 180.20 145.32 47.44 o 6 8 0 9.17 36.89 53.30 o 7 8 0 4.33 88.55 48.56 o 8 8 0 8.78 45.14 45.14 o 0 9 0 1917.03 2134.50 82.65 o 1 9 0 5087.67 5231.11 119.66 o 2 9 0 4823.88 4957.61 122.44 o 3 9 0 40.63 93.28 42.60 o 4 9 0 1908.41 1839.41 86.12 o 5 9 0 3576.48 3498.09 124.50 o 6 9 0 8.55 91.58 46.93 o 7 9 0 556.90 449.12 71.40 o 8 9 0 596.21 498.95 61.52 o 0 10 0 157.10 110.11 51.36 o 1 10 0 1699.01 1654.34 83.53 o 2 10 0 4552.08 4634.25 127.59 o 3 10 0 54.57 123.69 46.88 o 4 10 0 3197.55 2949.81 113.90 o 5 10 0 1140.07 1162.25 84.51 o 6 10 0 179.94 138.03 58.47 o 7 10 0 412.76 482.06 53.42 o 0 11 0 1346.74 1479.29 89.19 o 1 11 0 205.75 142.81 50.57 o 2 11 0 320.22 290.35 59.91 o 3 11 0 2403.66 2459.48 106.34 o 4 11 0 13.01 58.91 58.91 o 5 11 0 3.37 21.24 45.88 o 6 11 0 218.56 291.03 72.70 o 0 12 0 406.62 428.33 60.81 o 1 12 0 2920.10 3057.12 120.83 o 2 12 0 613.98 688.74 73.56 o 3 12 0 1.51 27.74 51.21 o 4 12 0 224.93 272.63 62.02 o 5 12 0 1095.85 1117.13 91.10 o 6 12 0 100.64 76.85 47.06 o 0 13 0 2743.53 2620.44 123.27 o 1 13 0 210.71 243.80 59.34 o 2 13 0 1258.86 1140.50 101.68 o 3 13 0 560.32 713.55 82.26 o 4 13 0 1099.76 967.70 68.37 o 5 13 0 65.81 84.04 45.56 o 0 14 0 919.02 845.49 66.31 o 1 14 0 212.53 227.81 47.52 o 2 14 0 104.19 91.10 47.31 o 3 14 0 1873.77 1670.38 82.59 o -10 1 1 0.83 3.18 32.08 o -9 1 1 815.70 868.30 67.03 o -8 1 1 1948.90 2177.09 89.11 o -7 1 1 0.48 36.34 37.83 o -6 1 1 1517.60 1404.35 58.82 o -5 1 1 9469.72 9042.20 113.75 o -4 1 1 2603.88 2543.89 55.19 o -3 1 1 13813.41 13751.23 102.31 o -2 1 1 48676.24 47782.44 731.41 o -1 1 1 5.00 42.72 20.43 o 0 1 1 7059.69 7040.73 268.76 o 1 1 1 45853.20 45630.71 628.94 o 2 1 1 7782.21 8639.39 72.52 o 3 1 1 5605.67 5156.36 68.15 o 4 1 1 21459.27 21976.05 159.23 o 5 1 1 137.01 160.37 32.37 o 6 1 1 127.40 159.16 33.37 o 7 1 1 6433.52 6274.00 130.98 o 8 1 1 45.32 121.35 35.97 o 9 1 1 103.67 156.04 50.04 o 10 1 1 521.32 447.60 49.74 o -10 2 1 164.44 160.95 39.71 o -9 2 1 346.43 404.63 56.35 o -8 2 1 1787.38 1789.65 84.89 o -7 2 1 177.76 168.19 40.31 o -6 2 1 4524.35 4130.59 93.45 o -5 2 1 4614.27 4294.21 82.65 o -4 2 1 2886.20 3040.45 60.75 o -3 2 1 5609.38 5090.77 65.41 o -2 2 1 35198.47 34227.90 651.05 o -1 2 1 719.25 700.63 16.75 o 0 2 1 6683.32 6561.95 65.97 o 1 2 1 8794.70 9580.14 73.21 o 2 2 1 6108.18 6046.58 65.62 o 3 2 1 6640.27 6292.32 77.12 o 4 2 1 20695.01 20448.97 158.91 o 5 2 1 37.50 31.13 28.50 o 6 2 1 1329.76 1304.01 62.59 o 7 2 1 1675.54 1605.63 77.90 o 8 2 1 655.57 604.15 59.72 o 9 2 1 156.15 177.62 53.28 o 10 2 1 499.41 430.02 47.91 o -10 3 1 47.22 6.70 38.51 o -9 3 1 44.40 46.57 45.49 o -8 3 1 76.16 144.28 47.85 o -7 3 1 2539.45 2750.29 88.05 o -6 3 1 660.58 681.13 51.10 o -5 3 1 17.79 16.40 27.78 o -4 3 1 3789.29 3944.42 70.34 o -3 3 1 220.96 193.31 21.32 o -2 3 1 13119.73 12955.01 94.90 o -1 3 1 56309.85 54557.33 622.25 o 0 3 1 1245.40 1335.30 41.52 o 1 3 1 12972.39 13608.53 101.06 o 2 3 1 5051.46 5144.56 66.94 o 3 3 1 7961.51 7706.27 90.77 o 4 3 1 8437.02 7818.04 104.66 o 5 3 1 4578.32 4421.34 91.31 o 6 3 1 242.84 219.81 43.12 o 7 3 1 46.16 53.66 42.42 o 8 3 1 62.72 82.26 45.59 o 9 3 1 272.05 276.34 55.78 o -10 4 1 1.64 8.70 34.96 o -9 4 1 668.72 789.38 70.90 o -8 4 1 407.59 495.99 62.81 o -7 4 1 113.20 94.88 45.61 o -6 4 1 395.87 369.46 44.76 o -5 4 1 9983.48 9433.19 128.82 o -4 4 1 3916.31 3924.35 74.87 o -3 4 1 9561.20 9464.67 100.30 o -2 4 1 9232.59 8866.77 89.56 o -1 4 1 3.15 34.62 14.10 o 0 4 1 398.96 369.39 29.51 o 1 4 1 43388.55 42485.18 960.48 o 2 4 1 3467.28 3488.07 62.71 o 3 4 1 6219.17 6229.03 89.16 o 4 4 1 5466.75 5405.19 93.13 o 5 4 1 625.19 625.51 47.72 o 6 4 1 2.20 29.72 37.43 o 7 4 1 3872.14 4017.58 115.77 o 8 4 1 32.18 81.34 46.52 o 9 4 1 175.54 296.13 53.08 o -9 5 1 122.28 177.87 49.59 o -8 5 1 758.23 812.00 69.90 o -7 5 1 841.20 848.14 66.12 o -6 5 1 4020.02 4058.10 104.96 o -5 5 1 13.22 3.27 31.87 o -4 5 1 12590.38 12049.78 136.34 o -3 5 1 587.12 575.80 34.17 o -2 5 1 14359.13 14673.48 128.79 o -1 5 1 6763.92 6568.46 62.45 o 0 5 1 14829.15 15795.63 143.01 o 1 5 1 8.94 2.28 23.68 o 2 5 1 35199.49 33866.12 207.56 o 3 5 1 604.83 689.74 38.61 o 4 5 1 2357.02 2266.63 68.30 o 5 5 1 1903.60 1944.05 70.78 o 6 5 1 4161.53 4091.06 110.24 o 7 5 1 19.11 74.32 42.52 o 8 5 1 1530.36 1570.30 92.82 o 9 5 1 280.25 246.39 43.43 o -9 6 1 158.64 175.56 41.85 o -8 6 1 156.03 231.90 53.20 o -7 6 1 3002.50 3178.84 112.35 o -6 6 1 305.39 304.06 49.45 o -5 6 1 34.51 99.33 36.89 o -4 6 1 1981.25 2058.54 67.81 o -3 6 1 2510.70 2310.72 64.01 o -2 6 1 7550.42 7416.52 104.36 o -1 6 1 38490.85 37617.28 164.30 o 0 6 1 438.53 398.43 37.65 o 1 6 1 244.73 257.10 34.71 o 2 6 1 4625.03 4759.33 90.00 o 3 6 1 6045.47 6278.53 106.32 o 4 6 1 6666.11 6566.48 118.55 o 5 6 1 7652.18 7500.75 139.16 o 6 6 1 104.52 107.04 43.01 o 7 6 1 9.75 30.65 47.73 o 8 6 1 147.14 196.12 58.49 o 9 6 1 507.65 452.17 49.97 o -9 7 1 202.04 222.41 45.04 o -8 7 1 0.98 47.28 50.78 o -7 7 1 795.35 874.96 73.53 o -6 7 1 11.19 24.57 42.84 o -5 7 1 2326.17 2229.11 84.51 o -4 7 1 77.30 37.98 36.13 o -3 7 1 3801.06 3988.02 90.82 o -2 7 1 185.86 175.33 36.60 o -1 7 1 6408.79 6481.84 99.42 o 0 7 1 396.52 379.17 44.51 o 1 7 1 5699.50 5801.20 106.08 o 2 7 1 177.54 184.46 33.94 o 3 7 1 3520.81 3623.62 90.98 o 4 7 1 438.78 459.32 45.69 o 5 7 1 1654.42 1562.62 74.35 o 6 7 1 19.65 42.34 43.82 o 7 7 1 812.55 894.10 73.35 o 8 7 1 0.14 24.35 55.81 o -8 8 1 465.86 403.62 68.65 o -7 8 1 1399.33 1377.77 94.07 o -6 8 1 2038.87 1970.58 96.96 o -5 8 1 88.38 49.96 43.02 o -4 8 1 15368.26 15569.25 199.55 o -3 8 1 30.65 45.75 36.17 o -2 8 1 1330.53 1230.67 62.79 o -1 8 1 8886.25 8807.37 355.33 o 0 8 1 10532.66 10665.91 157.61 o 1 8 1 3166.63 3218.64 89.72 o 2 8 1 22018.48 21435.83 221.92 o 3 8 1 450.99 448.26 51.21 o 4 8 1 212.46 221.03 47.19 o 5 8 1 2389.97 2382.43 98.87 o 6 8 1 4236.08 4179.10 134.92 o 7 8 1 77.05 94.77 50.88 o 8 8 1 1266.04 1333.04 73.11 o -8 9 1 5.92 58.36 42.07 o -7 9 1 1227.83 1261.63 90.43 o -6 9 1 43.86 58.35 45.26 o -5 9 1 1108.52 1203.76 80.93 o -4 9 1 583.26 628.60 57.03 o -3 9 1 3323.71 3147.20 99.62 o -2 9 1 925.37 910.30 62.48 o -1 9 1 5819.37 6135.80 189.73 o 0 9 1 27.82 18.28 41.99 o 1 9 1 2089.44 2294.10 87.74 o 2 9 1 464.04 476.66 49.48 o 3 9 1 3061.84 2953.17 102.52 o 4 9 1 118.12 67.86 50.49 o 5 9 1 2987.51 3065.84 115.10 o 6 9 1 18.32 33.01 54.63 o 7 9 1 235.48 213.13 69.44 o 8 9 1 90.07 135.86 46.40 o -7 10 1 698.24 703.71 59.93 o -6 10 1 104.09 102.51 60.94 o -5 10 1 51.66 101.02 53.31 o -4 10 1 368.36 347.01 61.19 o -3 10 1 527.37 480.22 61.14 o -2 10 1 2662.55 2711.55 101.48 o -1 10 1 5350.65 5421.53 248.22 o 0 10 1 297.04 367.20 49.92 o 1 10 1 2.64 10.32 39.28 o 2 10 1 654.66 704.80 62.85 o 3 10 1 1807.38 1951.75 90.86 o 4 10 1 1332.29 1580.95 87.93 o 5 10 1 1468.10 1380.11 93.37 o 6 10 1 0.84 54.28 54.28 o 7 10 1 3.03 34.84 37.86 o -7 11 1 493.03 654.19 57.68 o -6 11 1 605.08 587.36 84.43 o -5 11 1 1.14 27.77 46.83 o -4 11 1 4998.82 5051.79 151.92 o -3 11 1 159.02 219.83 52.76 o -2 11 1 517.19 578.96 62.34 o -1 11 1 3314.43 3168.32 83.03 o 0 11 1 4771.54 4782.58 140.15 o 1 11 1 132.36 171.21 46.67 o 2 11 1 6282.02 6178.06 159.11 o 3 11 1 541.79 556.13 69.91 o 4 11 1 350.76 396.58 65.72 o 5 11 1 692.46 716.89 76.83 o 6 11 1 1106.20 1096.49 67.10 o -6 12 1 149.94 58.97 48.57 o -5 12 1 998.19 1095.67 93.94 o -4 12 1 2.53 64.24 51.73 o -3 12 1 1428.29 1305.59 96.44 o -2 12 1 583.25 714.66 72.68 o -1 12 1 708.60 691.68 50.30 o 0 12 1 485.11 495.26 69.43 o 1 12 1 3584.49 3587.69 135.99 o 2 12 1 3.34 3.37 53.67 o 3 12 1 913.73 796.88 88.35 o 4 12 1 689.56 659.12 80.44 o 5 12 1 392.26 314.55 52.04 o -5 13 1 61.44 63.90 47.23 o -4 13 1 144.32 139.20 46.50 o -3 13 1 28.82 11.45 58.03 o -2 13 1 746.82 550.78 85.82 o -1 13 1 1146.22 1120.63 66.24 o 0 13 1 79.93 18.75 66.39 o 1 13 1 338.95 184.97 66.19 o 2 13 1 168.60 233.65 66.14 o 3 13 1 69.40 35.17 57.03 o 4 13 1 590.42 548.29 60.43 o -3 14 1 340.56 254.14 54.32 o -2 14 1 637.33 602.06 61.15 o -1 14 1 246.46 278.55 33.93 o 0 14 1 694.82 701.09 63.84 o 1 14 1 342.88 432.59 51.30 o 2 14 1 562.88 619.45 55.87 o 3 14 1 207.14 117.39 48.52 o -10 0 2 879.16 975.73 84.49 o -9 0 2 0.35 74.02 39.75 o -8 0 2 5462.48 5182.47 123.98 o -7 0 2 473.95 564.67 49.18 o -6 0 2 105.06 55.45 36.53 o -5 0 2 4370.58 4641.17 82.10 o -4 0 2 34878.96 34757.68 883.89 o -3 0 2 14489.71 14851.83 106.32 o -2 0 2 67329.87 64540.23 623.38 o -1 0 2 18365.65 18601.42 373.02 o 0 0 2 2924.17 2952.51 38.73 o 1 0 2 10338.05 10091.01 68.63 o 2 0 2 69907.82 66530.80 986.95 o 3 0 2 14813.28 14576.34 116.28 o 4 0 2 17563.16 16429.74 143.13 o 5 0 2 4999.57 4900.57 91.91 o 6 0 2 664.13 661.65 50.94 o 7 0 2 306.21 330.92 46.43 o 8 0 2 3262.01 3244.30 108.72 o 9 0 2 80.05 117.49 47.57 o 10 0 2 374.41 377.83 44.44 o -10 1 2 12.40 1.57 35.39 o -9 1 2 396.19 375.70 53.12 o -8 1 2 43.90 27.12 46.00 o -7 1 2 2463.75 2287.77 81.51 o -6 1 2 441.14 469.65 41.60 o -5 1 2 7198.12 7148.85 99.85 o -4 1 2 2.72 57.15 21.51 o -3 1 2 3446.69 3358.90 53.21 o -2 1 2 7995.04 8482.76 60.41 o -1 1 2 20074.75 19485.06 410.44 o 0 1 2 407.36 404.05 20.65 o 1 1 2 43017.59 41167.30 692.53 o 2 1 2 1221.00 1231.19 33.18 o 3 1 2 13249.63 13825.50 115.35 o 4 1 2 0.48 10.36 25.04 o 5 1 2 4988.94 4815.60 93.51 o 6 1 2 230.20 233.26 38.21 o 7 1 2 2016.98 2052.20 85.62 o 8 1 2 18.36 74.90 42.80 o 9 1 2 244.19 232.57 51.12 o -10 2 2 0.12 6.42 32.52 o -9 2 2 4.90 27.54 43.03 o -8 2 2 106.75 48.93 48.93 o -7 2 2 2371.18 2425.63 85.50 o -6 2 2 3867.42 3821.79 88.00 o -5 2 2 9090.79 8497.62 111.95 o -4 2 2 735.80 751.08 36.59 o -3 2 2 392.08 433.45 25.16 o -2 2 2 438.64 464.91 16.63 o -1 2 2 28203.84 29329.50 601.19 o 0 2 2 24204.02 27662.73 631.22 o 1 2 2 34025.35 34378.18 709.49 o 2 2 2 258.18 254.74 22.09 o 3 2 2 2368.17 2449.88 53.96 o 4 2 2 207.28 245.24 32.11 o 5 2 2 11673.48 11655.63 143.13 o 6 2 2 3264.81 3297.57 91.41 o 7 2 2 1593.49 1620.32 75.84 o 8 2 2 532.76 514.94 62.15 o 9 2 2 20.66 15.31 50.72 o -10 3 2 534.51 567.68 50.56 o -9 3 2 4.60 42.83 43.98 o -8 3 2 2700.05 2757.45 99.33 o -7 3 2 742.45 655.53 58.41 o -6 3 2 2144.40 2183.05 74.25 o -5 3 2 4254.99 4110.90 81.63 o -4 3 2 22428.49 21252.88 155.90 o -3 3 2 1160.41 1104.17 35.28 o -2 3 2 31746.99 32173.99 516.10 o -1 3 2 1693.10 1728.72 40.26 o 0 3 2 3568.69 3359.58 56.87 o 1 3 2 6969.18 6932.90 78.71 o 2 3 2 33157.43 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