#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019139.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_2019139_Fobs loop_ _publ_author_name 'Hsieh, Kuan-Ying' 'Bendeif, El-Eulmi' 'Pillet, Sebastien' 'Doudouh, Abdelatif' 'Schaniel, Dominik' 'Woike, Theo' _publ_section_title ; Structural reinvestigation of the photoluminescent complex [NdCl~2~(H~2~O)~6~]Cl ; _journal_coeditor_code LG3118 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1002 _journal_page_last 1005 _journal_volume 69 _journal_year 2013 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.655 _cell_angle_gamma 90.000 _cell_length_a 7.9850 _cell_length_b 6.5561 _cell_length_c 9.6727 _exptl_crystal_F_000 342.00 _reflns_d_resolution_high 0.6545 _[local]_cod_data_source_file lg3118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Xtal2_100K_All_data_anal_abs in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.57 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 20183.36 19734.77 191.73 o 4 0 0 16291.22 16246.42 193.77 o 6 0 0 18727.76 18421.38 306.16 o 8 0 0 7736.56 7984.58 178.58 o 10 0 0 4924.80 5257.90 517.78 o 0 1 0 4262.59 4203.85 86.56 o 1 1 0 6175.01 5908.78 48.66 o 2 1 0 3737.84 3674.75 27.18 o 3 1 0 780.00 729.38 11.65 o 4 1 0 5499.96 5641.64 46.40 o 5 1 0 1832.50 1812.29 27.32 o 6 1 0 1300.18 1309.02 21.95 o 7 1 0 2733.30 2715.99 44.23 o 8 1 0 1023.24 988.74 32.96 o 9 1 0 815.09 830.66 33.96 o 10 1 0 1476.28 1327.33 52.25 o 11 1 0 692.03 650.29 44.47 o 12 1 0 227.17 166.80 28.03 o 0 2 0 1441.50 1468.24 23.21 o 1 2 0 34.32 33.83 2.42 o 2 2 0 5022.93 5191.25 35.99 o 3 2 0 4086.24 4102.69 35.16 o 4 2 0 1065.46 1051.95 15.98 o 5 2 0 401.61 406.03 11.68 o 6 2 0 934.94 918.05 19.49 o 7 2 0 494.61 496.91 17.76 o 8 2 0 1311.50 1336.58 39.25 o 9 2 0 817.95 837.41 29.13 o 10 2 0 209.40 231.55 26.53 o 11 2 0 470.93 473.81 32.45 o 0 3 0 7908.49 7906.96 83.17 o 1 3 0 2281.92 2350.68 25.70 o 2 3 0 13859.35 14054.37 122.32 o 3 3 0 2232.03 2184.27 23.02 o 4 3 0 9364.10 9376.93 73.93 o 5 3 0 1300.80 1323.36 26.35 o 6 3 0 5112.31 5166.58 58.36 o 7 3 0 1316.40 1353.72 29.13 o 8 3 0 3866.31 3978.68 58.82 o 9 3 0 350.93 357.34 21.54 o 10 3 0 2452.91 2505.35 71.88 o 0 4 0 8401.39 8439.26 102.42 o 1 4 0 170.67 182.09 6.41 o 2 4 0 9826.66 9733.94 81.38 o 3 4 0 12.02 14.08 3.84 o 4 4 0 6844.12 6672.23 64.66 o 5 4 0 678.06 737.26 18.98 o 6 4 0 5331.38 5443.83 63.68 o 7 4 0 16.33 22.26 5.48 o 8 4 0 3550.88 3606.53 59.17 o 9 4 0 100.61 103.49 15.60 o 10 4 0 2315.53 2431.65 161.35 o 0 5 0 476.50 452.91 17.11 o 1 5 0 3080.04 3091.23 33.18 o 2 5 0 496.16 510.39 17.79 o 3 5 0 2744.29 2747.71 41.44 o 4 5 0 713.68 724.67 19.94 o 5 5 0 2822.48 2862.42 47.08 o 6 5 0 329.18 319.44 15.56 o 7 5 0 1238.04 1270.33 32.95 o 8 5 0 77.96 46.44 11.88 o 9 5 0 1870.60 1762.32 61.23 o 10 5 0 178.69 201.02 39.74 o 0 6 0 4218.97 4185.03 77.32 o 1 6 0 1643.28 1633.72 34.80 o 2 6 0 5572.37 5624.56 73.42 o 3 6 0 254.82 253.68 14.82 o 4 6 0 4295.42 4240.28 57.06 o 5 6 0 1133.71 1070.88 32.35 o 6 6 0 2616.02 2642.90 55.94 o 7 6 0 640.61 659.26 30.81 o 8 6 0 2564.61 2581.34 74.38 o 9 6 0 396.97 400.29 39.12 o 0 7 0 3880.13 3950.00 102.73 o 1 7 0 327.69 327.83 17.41 o 2 7 0 2502.57 2490.43 48.33 o 3 7 0 228.88 236.02 15.51 o 4 7 0 1682.20 1657.60 44.77 o 5 7 0 411.82 421.35 21.43 o 6 7 0 2553.77 2492.84 64.40 o 7 7 0 26.00 27.79 9.46 o 8 7 0 1564.57 1381.83 116.62 o 0 8 0 9.49 13.83 13.96 o 1 8 0 1043.21 1062.92 39.47 o 2 8 0 450.07 434.15 25.04 o 3 8 0 704.97 673.11 31.14 o 4 8 0 370.02 395.88 24.44 o 5 8 0 626.88 567.85 31.39 o 6 8 0 50.56 63.45 12.03 o 7 8 0 1000.88 1040.99 99.13 o 0 9 0 2078.81 2136.09 86.25 o 1 9 0 1667.26 1756.19 54.88 o 2 9 0 1570.72 1574.68 50.91 o 3 9 0 2833.64 2872.59 70.92 o 4 9 0 1630.26 1624.32 63.30 o 5 9 0 1394.02 1346.39 83.12 o -11 0 1 889.63 887.98 63.84 o -9 0 1 519.60 559.37 33.11 o -7 0 1 4865.82 4992.50 133.96 o -5 0 1 3271.49 3298.79 61.63 o -3 0 1 4253.70 4045.99 65.20 o -1 0 1 11360.22 11037.73 219.49 o 1 0 1 13075.92 12845.81 256.90 o 3 0 1 10209.28 10005.83 127.43 o 5 0 1 4499.35 4508.17 78.09 o 7 0 1 6144.93 6264.28 125.77 o 9 0 1 3075.90 2970.45 107.29 o 11 0 1 2175.63 2148.07 101.44 o -12 1 1 1167.45 1111.95 80.47 o -11 1 1 940.51 855.71 53.92 o -10 1 1 955.50 958.59 44.01 o -9 1 1 1604.28 1582.41 45.90 o -8 1 1 1319.37 1336.77 39.97 o -7 1 1 2186.60 2122.90 31.27 o -6 1 1 3641.79 3681.30 43.24 o -5 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735.74 729.41 14.51 o 6 2 1 3874.50 3764.58 36.01 o 7 2 1 595.89 616.55 20.27 o 8 2 1 2464.74 2488.13 54.74 o 9 2 1 1006.03 992.76 31.92 o 10 2 1 1962.51 2127.76 66.65 o 11 2 1 226.79 213.77 28.83 o -11 3 1 1398.13 1489.65 110.50 o -10 3 1 83.00 55.12 11.00 o -9 3 1 3126.80 3151.61 61.76 o -8 3 1 111.18 99.60 10.22 o -7 3 1 3195.26 3227.31 45.91 o -6 3 1 215.33 243.04 12.37 o -5 3 1 5722.96 5754.95 60.14 o -4 3 1 51.83 47.49 5.07 o -3 3 1 9038.29 9023.54 74.07 o -2 3 1 253.36 253.15 8.12 o -1 3 1 15607.22 15708.09 105.45 o 0 3 1 1787.38 1917.93 21.63 o 1 3 1 10763.33 10983.38 76.97 o 2 3 1 220.35 242.21 6.65 o 3 3 1 8626.86 8549.11 62.77 o 4 3 1 625.69 611.51 13.55 o 5 3 1 12010.60 11992.13 97.01 o 6 3 1 683.59 668.17 16.50 o 7 3 1 5448.73 5545.46 81.02 o 8 3 1 5.72 12.27 6.48 o 9 3 1 4111.71 4146.63 105.88 o 10 3 1 208.01 204.09 29.33 o -10 4 1 429.09 406.65 44.51 o -9 4 1 924.74 877.52 35.33 o -8 4 1 1399.75 1389.80 38.27 o -7 4 1 1077.30 1101.62 38.45 o -6 4 1 960.94 988.86 25.53 o 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1475.02 79.64 o 9 5 1 58.09 57.86 12.18 o 10 5 1 422.13 408.15 52.24 o -9 6 1 913.40 857.29 57.41 o -8 6 1 1351.29 1284.56 50.35 o -7 6 1 869.26 914.87 35.84 o -6 6 1 2381.12 2393.39 58.27 o -5 6 1 2129.66 2093.06 52.35 o -4 6 1 1843.98 1804.56 44.86 o -3 6 1 2653.39 2557.75 43.40 o -2 6 1 2752.09 2787.93 52.55 o -1 6 1 2153.77 2118.75 41.27 o 0 6 1 2689.75 2692.47 41.32 o 1 6 1 3837.42 3907.20 56.71 o 2 6 1 3923.05 3924.41 57.24 o 3 6 1 3786.68 3775.35 56.80 o 4 6 1 1964.23 1971.74 36.33 o 5 6 1 2196.64 2183.88 39.82 o 6 6 1 1766.47 1760.89 39.91 o 7 6 1 2454.62 2505.71 67.07 o 8 6 1 2089.17 2155.16 83.68 o 9 6 1 2121.90 2040.58 134.44 o -8 7 1 161.47 229.05 47.20 o -7 7 1 2545.79 2416.04 99.17 o -6 7 1 348.22 353.65 20.48 o -5 7 1 3345.59 3327.90 65.14 o -4 7 1 421.21 392.18 19.29 o -3 7 1 2325.33 2340.00 48.03 o -2 7 1 29.96 28.74 6.89 o -1 7 1 4351.82 4418.28 68.62 o 0 7 1 368.39 367.95 18.00 o 1 7 1 4610.75 4656.23 80.27 o 2 7 1 92.68 86.54 10.60 o 3 7 1 2781.23 2647.30 58.35 o 4 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10.04 o -9 2 2 3039.21 3019.95 73.30 o -8 2 2 14.78 17.72 8.70 o -7 2 2 4696.99 4798.51 77.30 o -6 2 2 26.70 37.55 7.16 o -5 2 2 5473.77 5464.94 49.74 o -4 2 2 237.35 246.62 8.63 o -3 2 2 9144.01 9205.36 80.96 o -2 2 2 61.15 56.72 3.63 o -1 2 2 10107.28 9917.13 86.00 o 0 2 2 1170.95 1193.43 15.13 o 1 2 2 10434.67 10492.76 89.52 o 2 2 2 2140.34 2185.67 25.71 o 3 2 2 7106.06 7145.92 51.49 o 4 2 2 81.63 80.33 4.85 o 5 2 2 3226.66 3268.09 35.26 o 6 2 2 10.53 11.36 3.42 o 7 2 2 4156.76 4177.59 72.83 o 8 2 2 434.86 464.55 22.41 o 9 2 2 1685.19 1708.11 49.44 o 10 2 2 59.95 49.00 17.58 o 11 2 2 811.75 822.31 52.02 o -11 3 2 173.92 166.40 35.06 o -10 3 2 181.57 175.39 17.18 o -9 3 2 396.22 381.09 23.92 o -8 3 2 858.47 883.44 26.99 o -7 3 2 1910.13 1940.60 43.23 o -6 3 2 701.40 677.06 20.70 o -5 3 2 168.88 167.97 10.13 o -4 3 2 154.84 175.37 8.93 o -3 3 2 1195.62 1185.09 22.57 o -2 3 2 2825.04 2853.62 42.08 o -1 3 2 5270.27 5401.46 54.28 o 0 3 2 1610.97 1600.79 18.89 o 1 3 2 380.12 390.59 7.82 o 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