#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:33 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180930 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201010.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_2201010_Fobs loop_ _publ_author_name 'Suh, Hong Ryol' 'Suh, Hyung Sock' 'Yun, Sock Sung' 'Lee, Eun Kwang' 'Kang, Sung Kwon' _publ_section_title ; Triaquatris(2,6-dinitrophenolato)neodymium(III) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m284 _journal_page_last m286 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.800 _cell_angle_beta 74.710 _cell_angle_gamma 69.236 _cell_length_a 8.6451 _cell_length_b 11.8493 _cell_length_c 13.9227 _exptl_crystal_F_000 738.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ac6003Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NdNitro in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.66 _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 18082.14 16424.29 290.21 o 2 0 0 18747.45 16404.88 112.25 o 3 0 0 1153.09 977.95 37.59 o 4 0 0 3361.44 3323.98 77.38 o 5 0 0 4185.99 4160.00 96.43 o 6 0 0 1776.06 1701.98 73.88 o 7 0 0 1057.88 1026.29 65.07 o 8 0 0 255.07 205.70 62.60 o 9 0 0 80.66 33.05 32.01 o 10 0 0 73.16 41.48 29.42 o -10 1 0 589.29 489.30 71.68 o -9 1 0 843.59 801.67 80.49 o -8 1 0 865.51 988.45 72.97 o -7 1 0 2020.97 2029.90 92.80 o -6 1 0 353.26 409.45 43.94 o -5 1 0 1407.80 1480.46 60.53 o -4 1 0 1935.83 2012.28 63.38 o -3 1 0 10184.22 10448.80 115.36 o -2 1 0 558.41 658.45 28.64 o -1 1 0 1542.42 1488.38 47.96 o 0 1 0 112.18 189.16 7.26 o 1 1 0 3674.93 3749.07 130.07 o 2 1 0 5.59 21.65 15.68 o 3 1 0 196.08 171.87 20.09 o 4 1 0 491.65 444.84 32.92 o 5 1 0 562.65 584.05 43.55 o 6 1 0 1862.19 1977.54 78.81 o 7 1 0 1384.10 1393.62 77.51 o 8 1 0 1064.73 951.38 70.90 o 9 1 0 733.40 662.46 75.44 o 10 1 0 1127.15 1251.31 100.45 o -9 2 0 235.65 130.13 54.18 o -8 2 0 646.82 606.08 64.42 o -7 2 0 1759.73 1768.08 85.16 o -6 2 0 1431.85 1497.70 72.20 o -5 2 0 3278.44 3242.71 95.53 o -4 2 0 2921.46 2898.33 76.60 o -3 2 0 5208.76 5285.71 89.95 o -2 2 0 4354.17 4422.86 70.64 o -1 2 0 1962.44 1978.77 57.55 o 0 2 0 18810.41 17061.59 262.34 o 1 2 0 24172.80 21942.59 149.19 o 2 2 0 7192.69 7539.72 86.84 o 3 2 0 12158.32 12115.00 127.54 o 4 2 0 15114.23 15933.47 169.80 o 5 2 0 2641.12 2895.08 85.93 o 6 2 0 1093.46 1047.81 61.70 o 7 2 0 1773.43 1881.62 89.43 o 8 2 0 280.83 258.97 48.35 o 9 2 0 189.74 187.03 48.86 o 10 2 0 25.95 12.70 20.87 o -9 3 0 422.35 482.95 76.86 o -8 3 0 825.06 773.93 76.34 o -7 3 0 198.29 130.52 39.27 o -6 3 0 698.72 690.98 62.47 o -5 3 0 725.72 777.43 54.70 o -4 3 0 2032.84 2015.39 70.51 o -3 3 0 1109.02 1160.44 47.57 o -2 3 0 405.32 485.54 29.42 o -1 3 0 781.18 737.41 22.10 o 0 3 0 25597.69 25780.71 335.77 o 1 3 0 246.49 219.99 22.03 o 2 3 0 726.46 820.98 36.29 o 3 3 0 10095.91 9806.94 119.76 o 4 3 0 2815.18 2798.65 77.77 o 5 3 0 2914.51 3082.64 89.18 o 6 3 0 463.84 451.32 54.57 o 7 3 0 590.94 597.27 57.42 o 8 3 0 2342.27 2156.15 105.90 o 9 3 0 783.58 817.48 73.36 o 10 3 0 1167.25 1215.79 108.10 o -9 4 0 106.17 69.60 47.31 o -8 4 0 307.87 271.28 58.72 o -7 4 0 367.12 378.61 47.70 o -6 4 0 952.57 1007.37 67.01 o -5 4 0 1786.28 1669.57 77.64 o -4 4 0 3720.88 3915.29 102.78 o -3 4 0 3030.06 2977.26 81.79 o -2 4 0 7793.46 7725.84 114.97 o -1 4 0 12286.05 12372.42 92.57 o 0 4 0 5565.94 5487.23 66.95 o 1 4 0 14428.23 14133.87 92.20 o 2 4 0 584.16 539.72 36.81 o 3 4 0 2451.03 2322.70 62.22 o 4 4 0 1814.65 1790.24 64.55 o 5 4 0 1934.61 2026.01 75.95 o 6 4 0 1574.57 1538.53 74.92 o 7 4 0 917.71 1053.90 76.08 o 8 4 0 29.13 46.92 28.90 o 9 4 0 3.14 8.17 17.11 o 10 4 0 0.27 16.46 23.85 o -8 5 0 166.06 182.63 58.33 o -7 5 0 474.96 427.34 60.40 o -6 5 0 178.30 166.30 46.40 o -5 5 0 306.65 264.93 43.03 o -4 5 0 828.22 802.84 60.01 o -3 5 0 35.35 18.53 22.16 o -2 5 0 520.47 565.77 37.33 o -1 5 0 1407.21 1466.07 38.85 o 0 5 0 633.13 697.24 44.07 o 1 5 0 89.25 122.45 13.88 o 2 5 0 5700.99 5699.18 96.95 o 3 5 0 4126.23 4128.63 89.56 o 4 5 0 618.09 523.65 43.55 o 5 5 0 6227.65 6189.51 127.15 o 6 5 0 723.18 771.73 60.53 o 7 5 0 1987.87 2154.72 95.92 o 8 5 0 797.61 820.20 67.66 o 9 5 0 1670.55 1881.62 102.14 o 10 5 0 624.50 656.89 70.77 o -8 6 0 87.09 58.07 38.24 o -7 6 0 408.55 350.22 60.92 o -6 6 0 854.76 853.52 66.62 o -5 6 0 1028.01 1138.93 71.29 o -4 6 0 1492.34 1483.96 72.71 o -3 6 0 1771.22 1770.93 74.40 o -2 6 0 2281.02 2111.04 77.77 o -1 6 0 8804.28 8990.98 118.99 o 0 6 0 3352.75 3222.40 59.02 o 1 6 0 4626.56 4593.76 66.95 o 2 6 0 3315.00 3400.07 87.36 o 3 6 0 2038.70 2049.48 67.27 o 4 6 0 2018.63 2183.63 76.08 o 5 6 0 2371.77 2301.45 84.12 o 6 6 0 715.36 642.89 55.09 o 7 6 0 784.75 861.16 63.38 o 8 6 0 236.10 123.00 38.88 o 9 6 0 46.16 8.17 24.89 o 10 6 0 70.42 40.31 34.61 o -7 7 0 133.13 56.25 43.03 o -6 7 0 15.02 28.90 24.89 o -5 7 0 1.83 -2.72 17.89 o -4 7 0 1.94 2.33 12.18 o -3 7 0 0.21 3.76 20.35 o -2 7 0 46.13 61.57 23.46 o -1 7 0 312.82 319.60 26.71 o 0 7 0 866.52 880.36 38.07 o 1 7 0 668.57 662.11 32.63 o 2 7 0 2214.14 2241.44 73.88 o 3 7 0 2116.60 2186.22 75.18 o 4 7 0 1480.47 1467.11 69.34 o 5 7 0 897.39 895.64 61.70 o 6 7 0 1523.33 1719.09 82.95 o 7 7 0 1621.46 1724.53 87.88 o 8 7 0 2381.48 2297.69 105.38 o 9 7 0 1991.93 2018.11 113.15 o 10 7 0 793.97 992.07 91.77 o -6 8 0 785.17 747.88 78.94 o -5 8 0 529.89 622.28 75.18 o -4 8 0 758.39 901.47 68.05 o -3 8 0 1508.47 1543.46 89.56 o -2 8 0 2686.05 2681.87 102.40 o -1 8 0 3818.75 3789.77 223.85 o 0 8 0 2281.60 2269.74 89.82 o 1 8 0 1801.23 1941.10 56.03 o 2 8 0 669.32 668.04 56.51 o 3 8 0 777.30 748.79 54.83 o 4 8 0 140.29 229.29 37.33 o 5 8 0 471.71 517.55 48.61 o 6 8 0 2.20 2.85 19.05 o 7 8 0 42.65 34.87 32.14 o 8 8 0 28.34 39.79 27.87 o 9 8 0 5.79 23.59 24.37 o 10 8 0 147.73 77.12 42.90 o -6 9 0 39.99 55.86 32.27 o -5 9 0 3.08 33.31 29.42 o -4 9 0 14.22 16.59 23.33 o -3 9 0 88.76 94.10 40.31 o -2 9 0 191.82 126.50 36.16 o -1 9 0 635.71 630.34 38.83 o 0 9 0 273.76 272.33 28.36 o 1 9 0 2271.09 2351.09 142.58 o 2 9 0 1307.23 1433.54 72.33 o 3 9 0 2541.66 2582.45 99.03 o 4 9 0 3022.89 3031.18 105.12 o 5 9 0 920.55 918.19 68.18 o 6 9 0 2046.97 2092.38 96.17 o 7 9 0 578.52 550.35 68.57 o 8 9 0 1341.33 1201.53 85.29 o 9 9 0 1023.41 1150.08 97.99 o 10 9 0 1021.63 994.15 99.29 o -5 10 0 562.71 564.09 78.68 o -4 10 0 575.03 703.29 82.31 o -3 10 0 382.36 390.53 61.96 o -2 10 0 1025.89 959.15 72.45 o -1 10 0 829.29 879.77 48.09 o 0 10 0 1393.25 1401.39 102.98 o 1 10 0 1009.50 921.30 86.32 o 2 10 0 539.25 620.34 51.46 o 3 10 0 1226.54 1138.93 74.01 o 4 10 0 300.25 315.48 50.29 o 5 10 0 412.26 391.18 59.23 o 6 10 0 1.56 42.12 25.53 o 7 10 0 206.77 206.35 50.81 o 8 10 0 0.29 22.55 26.18 o 9 10 0 98.25 14.00 33.70 o -4 11 0 49.34 4.54 29.55 o -3 11 0 61.03 42.25 32.53 o -2 11 0 36.11 13.48 23.46 o -1 11 0 577.48 614.52 54.50 o 0 11 0 291.59 282.06 37.02 o 1 11 0 657.61 686.67 64.42 o 2 11 0 1250.54 1135.56 75.57 o 3 11 0 756.73 746.07 69.34 o 4 11 0 2220.45 2188.94 107.32 o 5 11 0 1768.07 1668.02 97.34 o 6 11 0 3044.00 3171.81 126.63 o 7 11 0 754.28 747.36 76.34 o 8 11 0 911.52 1099.78 94.10 o 9 11 0 396.80 480.48 81.66 o -3 12 0 310.45 283.86 58.97 o -2 12 0 445.71 543.09 68.83 o -1 12 0 300.91 340.95 44.53 o 0 12 0 87.58 49.11 25.55 o 1 12 0 389.17 372.18 37.75 o 2 12 0 206.11 205.31 42.00 o 3 12 0 473.14 426.30 62.34 o 4 12 0 395.66 428.38 61.44 o 5 12 0 8.66 16.98 23.20 o 6 12 0 30.49 12.18 26.70 o 7 12 0 99.15 41.87 31.76 o 8 12 0 1.44 -16.07 16.07 o -1 13 0 275.18 218.26 44.40 o 0 13 0 259.29 215.56 41.48 o 1 13 0 388.55 354.78 70.38 o 2 13 0 820.28 817.48 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