#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214707.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_2214707_Fobs loop_ _publ_author_name 'Sui, Yan' 'Fang, Xiao-Niu' 'Zhou, Xiao-Chun' 'Luo, Qiu-Yan' 'Xu, Ya-Ping' _publ_section_title ; {\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratoneodymium(III)copper(II) ; _journal_coeditor_code HG2252 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2087 _journal_page_last m2088 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6439 _cell_length_b 13.8614 _cell_length_c 21.1355 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file hg2252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60802a_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.57 _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+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 22877.28 23017.82 470.31 o 4 0 0 26992.75 26357.98 542.18 o 6 0 0 17208.18 16321.14 432.79 o 8 0 0 1050.86 1126.27 75.06 o 10 0 0 2719.08 2914.79 184.21 o 1 1 0 40648.14 41988.15 851.06 o 2 1 0 3335.41 3671.85 115.89 o 3 1 0 23056.91 21759.15 316.45 o 4 1 0 150.56 156.29 14.98 o 5 1 0 3918.14 4016.87 67.28 o 6 1 0 708.39 887.44 86.17 o 7 1 0 7633.43 7516.51 155.11 o 8 1 0 407.15 344.00 85.78 o 9 1 0 5547.67 5615.71 151.47 o 10 1 0 69.71 33.07 45.95 o 11 1 0 493.31 426.58 81.19 o 0 2 0 108187.46 109020.67 2694.10 o 1 2 0 2031.51 2196.40 38.79 o 2 2 0 18675.02 18472.74 379.93 o 3 2 0 715.78 749.61 75.53 o 4 2 0 25516.76 25229.45 452.83 o 5 2 0 5865.31 6130.24 133.32 o 6 2 0 28840.06 28759.63 520.01 o 7 2 0 335.09 376.06 39.11 o 8 2 0 3380.18 3437.36 112.47 o 9 2 0 61.63 40.68 42.03 o 10 2 0 2343.40 2267.06 93.83 o 11 2 0 22.40 -12.39 73.47 o 1 3 0 41399.06 40619.25 712.00 o 2 3 0 475.90 553.18 21.41 o 3 3 0 53346.52 54294.37 935.90 o 4 3 0 2841.78 2810.95 87.12 o 5 3 0 6444.72 6341.58 125.36 o 6 3 0 1110.64 1101.17 55.55 o 7 3 0 6900.52 6755.58 164.32 o 8 3 0 95.16 116.56 35.85 o 9 3 0 3719.60 3963.03 119.71 o 10 3 0 344.87 243.96 68.30 o 11 3 0 679.81 676.85 108.34 o 0 4 0 112339.33 110597.90 2241.98 o 1 4 0 19676.22 19727.15 314.44 o 2 4 0 38461.21 37362.69 538.91 o 3 4 0 100.50 111.84 14.31 o 4 4 0 24983.84 25391.25 492.72 o 5 4 0 866.76 834.79 37.12 o 6 4 0 16357.74 16278.65 302.67 o 7 4 0 414.38 421.59 36.46 o 8 4 0 2470.97 2557.11 115.11 o 9 4 0 361.41 413.20 63.41 o 10 4 0 2269.78 2110.32 252.94 o 11 4 0 22.63 59.63 72.26 o 1 5 0 59220.54 57666.90 906.05 o 2 5 0 3849.68 3972.95 113.43 o 3 5 0 22316.34 21226.32 343.31 o 4 5 0 4880.64 4936.21 118.88 o 5 5 0 21825.06 21566.91 393.06 o 6 5 0 730.58 681.51 33.34 o 7 5 0 3695.39 3485.11 98.84 o 8 5 0 3.82 -0.74 43.59 o 9 5 0 2527.04 2500.36 133.95 o 10 5 0 42.36 27.20 61.52 o 11 5 0 782.65 829.02 127.88 o 0 6 0 29572.23 29811.98 612.73 o 1 6 0 967.34 816.49 36.71 o 2 6 0 52520.02 52100.14 821.22 o 3 6 0 896.92 935.86 23.64 o 4 6 0 11953.44 11706.90 196.80 o 5 6 0 880.52 931.18 43.58 o 6 6 0 2329.68 2398.51 75.52 o 7 6 0 599.45 668.07 149.62 o 8 6 0 4632.22 4733.85 163.21 o 9 6 0 7.15 -10.50 49.16 o 10 6 0 1143.75 1179.95 95.19 o 1 7 0 23562.03 21721.07 349.20 o 2 7 0 4329.68 4280.00 79.17 o 3 7 0 8517.48 8379.03 143.57 o 4 7 0 305.87 302.70 25.58 o 5 7 0 13012.58 12517.75 239.54 o 6 7 0 566.26 579.81 35.72 o 7 7 0 7905.60 7876.55 219.95 o 8 7 0 413.65 454.88 62.26 o 9 7 0 1344.24 1207.47 168.51 o 10 7 0 263.87 123.89 66.89 o 0 8 0 8324.44 8239.42 180.32 o 1 8 0 59.64 76.34 15.73 o 2 8 0 36146.05 34957.25 557.67 o 3 8 0 255.82 279.31 21.61 o 4 8 0 13522.26 13165.75 249.69 o 5 8 0 746.55 782.58 38.34 o 6 8 0 5506.80 5447.29 127.33 o 7 8 0 60.84 74.00 32.27 o 8 8 0 5159.44 5188.88 147.94 o 9 8 0 17.10 -1.84 50.89 o 10 8 0 297.94 367.51 65.76 o 1 9 0 33216.30 32711.29 523.43 o 2 9 0 198.85 237.29 21.82 o 3 9 0 2002.15 1960.84 61.70 o 4 9 0 1.73 -4.44 23.08 o 5 9 0 20250.83 19992.63 373.52 o 6 9 0 756.01 803.72 51.50 o 7 9 0 2811.27 2917.93 91.69 o 8 9 0 4.86 32.94 46.03 o 9 9 0 964.01 933.58 71.18 o 0 10 0 3531.25 3359.03 112.28 o 1 10 0 247.91 223.93 26.06 o 2 10 0 15790.01 15720.61 261.93 o 3 10 0 1050.87 1103.10 38.19 o 4 10 0 7413.95 7420.24 154.01 o 5 10 0 568.56 555.27 80.41 o 6 10 0 1942.06 2018.88 68.09 o 7 10 0 26.47 17.34 37.07 o 8 10 0 4512.60 4706.76 121.97 o 9 10 0 1.03 15.44 57.20 o 1 11 0 14394.06 14248.31 269.26 o 2 11 0 845.80 895.87 40.83 o 3 11 0 6469.76 6281.37 133.26 o 4 11 0 525.60 493.51 50.03 o 5 11 0 7576.67 7795.74 165.90 o 6 11 0 56.70 61.73 35.34 o 7 11 0 2257.27 2200.83 77.02 o 8 11 0 14.12 8.48 46.57 o 9 11 0 740.61 641.06 77.91 o 0 12 0 5570.22 5421.81 254.76 o 1 12 0 488.08 417.91 33.73 o 2 12 0 17843.79 17428.52 375.11 o 3 12 0 206.91 161.96 38.58 o 4 12 0 3489.62 3524.88 108.65 o 5 12 0 146.26 116.02 36.53 o 6 12 0 1677.89 1735.63 68.14 o 7 12 0 352.08 328.35 48.73 o 8 12 0 2262.08 2347.48 89.72 o 1 13 0 6455.10 6482.92 140.78 o 2 13 0 461.71 440.99 49.48 o 3 13 0 4326.39 4130.09 178.93 o 4 13 0 1839.71 1731.08 119.65 o 5 13 0 4416.22 4307.50 130.08 o 6 13 0 495.05 406.61 55.87 o 7 13 0 2561.19 2610.46 160.35 o 8 13 0 14.40 1.19 62.39 o 0 14 0 4796.96 4927.19 168.48 o 1 14 0 600.07 562.61 45.17 o 2 14 0 1999.95 2114.61 72.10 o 3 14 0 10.60 -7.60 40.87 o 4 14 0 4616.99 4172.54 223.05 o 5 14 0 212.48 148.40 53.30 o 6 14 0 3149.32 3296.38 145.35 o 7 14 0 239.20 231.59 64.84 o 1 15 0 3408.04 3366.67 96.07 o 2 15 0 399.78 417.71 47.05 o 3 15 0 3791.00 3724.91 123.27 o 4 15 0 107.72 78.03 51.81 o 5 15 0 2055.84 2146.47 111.34 o 6 15 0 50.52 38.53 63.18 o 0 16 0 6730.43 6621.13 217.43 o 1 16 0 183.73 112.33 45.19 o 2 16 0 2453.65 2464.83 180.66 o 3 16 0 1.16 7.43 55.02 o 4 16 0 1732.91 1655.45 89.94 o 5 16 0 24.11 14.10 61.43 o 1 17 0 3119.25 3329.47 104.58 o 2 17 0 26.47 10.36 61.64 o 3 17 0 2596.14 2833.48 169.59 o 4 17 0 100.96 111.17 124.65 o 0 18 0 4214.49 4505.05 264.93 o 1 18 0 38.73 53.73 58.53 o 2 18 0 711.29 627.43 123.57 o 1 0 1 21566.94 22500.15 355.86 o 2 0 1 1105.17 1165.70 21.20 o 3 0 1 5436.70 5453.56 91.15 o 4 0 1 6451.81 6668.58 102.91 o 5 0 1 141.14 122.58 13.14 o 6 0 1 1196.35 1256.29 42.31 o 7 0 1 281.03 256.36 27.83 o 8 0 1 165.21 171.56 32.33 o 9 0 1 1057.14 1097.01 62.83 o 10 0 1 167.50 144.84 59.75 o 11 0 1 80.36 69.73 73.04 o -11 1 1 255.00 232.71 76.85 o -10 1 1 31.83 23.37 48.23 o -9 1 1 1879.26 1825.87 76.76 o -8 1 1 1243.01 1183.73 65.07 o -7 1 1 472.78 583.82 56.72 o -6 1 1 1512.12 1572.18 49.50 o -5 1 1 5211.89 5328.31 94.74 o -4 1 1 51.52 64.51 8.99 o -3 1 1 4450.38 4519.38 77.61 o -2 1 1 18586.84 19026.45 338.39 o -1 1 1 881.08 865.95 23.13 o 0 1 1 913.04 893.57 34.77 o 1 1 1 871.55 869.78 18.80 o 2 1 1 18359.85 18951.89 274.73 o 3 1 1 4196.23 4438.07 86.24 o 4 1 1 105.94 130.42 14.38 o 5 1 1 4955.96 5199.52 84.57 o 6 1 1 1839.85 1830.67 74.40 o 7 1 1 409.34 446.01 55.61 o 8 1 1 1091.45 1043.54 54.18 o 9 1 1 2002.37 1801.25 76.06 o 10 1 1 29.26 -2.95 47.97 o 11 1 1 282.58 322.39 74.81 o -11 2 1 172.96 210.53 74.11 o -10 2 1 153.16 134.13 53.10 o -9 2 1 1072.97 1100.04 62.03 o -8 2 1 3286.17 3220.88 99.98 o -7 2 1 420.36 330.07 35.96 o -6 2 1 1671.84 1780.65 49.64 o -5 2 1 1858.91 1957.47 62.01 o -4 2 1 2997.97 3187.71 79.76 o -3 2 1 7135.62 7347.24 133.42 o -2 2 1 1444.02 1534.36 34.91 o -1 2 1 3203.19 3472.16 79.35 o 0 2 1 8.53 -3.35 9.28 o 1 2 1 3453.79 3789.29 67.72 o 2 2 1 1676.74 1705.82 40.13 o 3 2 1 6828.55 6901.23 129.79 o 4 2 1 2978.89 3088.03 73.63 o 5 2 1 2015.14 2075.22 50.88 o 6 2 1 1610.24 1645.94 57.17 o 7 2 1 428.91 391.34 35.62 o 8 2 1 3393.80 3305.08 99.92 o 9 2 1 1001.11 1053.55 62.63 o 10 2 1 182.33 214.36 54.03 o 11 2 1 180.17 87.39 77.09 o -11 3 1 293.12 282.73 76.82 o -10 3 1 22.69 55.11 62.70 o -9 3 1 747.90 739.65 57.65 o -8 3 1 627.94 626.03 47.74 o -7 3 1 502.05 549.80 39.02 o -6 3 1 851.97 852.34 34.83 o -5 3 1 2100.24 2007.40 54.73 o -4 3 1 359.86 391.09 20.30 o -3 3 1 9560.21 9854.20 184.26 o -2 3 1 7718.70 7967.16 148.77 o -1 3 1 3137.25 3239.17 57.20 o 0 3 1 7.16 2.81 4.71 o 1 3 1 3252.19 3397.39 57.17 o 2 3 1 7957.13 8186.28 131.51 o 3 3 1 9719.02 10077.93 175.39 o 4 3 1 405.18 422.81 22.93 o 5 3 1 2237.67 2176.96 52.52 o 6 3 1 905.27 846.75 61.02 o 7 3 1 480.04 510.87 65.84 o 8 3 1 618.48 626.03 48.00 o 9 3 1 745.99 805.27 68.69 o 10 3 1 30.96 95.11 61.17 o 11 3 1 274.40 273.71 82.32 o -11 4 1 153.89 147.15 79.84 o -10 4 1 421.01 451.81 73.61 o -9 4 1 426.67 469.86 61.78 o -8 4 1 1465.45 1586.10 105.80 o -7 4 1 293.43 254.43 35.42 o -6 4 1 1569.52 1513.11 46.88 o -5 4 1 526.51 615.66 28.24 o -4 4 1 2750.73 2756.89 75.64 o -3 4 1 2815.07 3058.54 65.36 o -2 4 1 3598.86 3622.06 61.84 o -1 4 1 511.55 542.75 16.62 o 0 4 1 19.51 22.53 10.70 o 1 4 1 585.18 621.07 17.29 o 2 4 1 4193.82 4205.85 73.90 o 3 4 1 3055.19 3281.84 65.73 o 4 4 1 2576.61 2665.00 86.26 o 5 4 1 436.53 467.57 31.80 o 6 4 1 1517.27 1423.03 45.87 o 7 4 1 340.92 404.40 40.85 o 8 4 1 1435.62 1401.48 79.98 o 9 4 1 435.61 470.00 82.34 o 10 4 1 365.61 304.67 64.83 o 11 4 1 162.62 160.12 79.04 o -10 5 1 93.70 181.64 68.03 o -9 5 1 441.01 347.29 61.35 o -8 5 1 609.42 610.00 102.48 o -7 5 1 1900.51 2019.48 70.29 o -6 5 1 471.25 509.89 30.60 o -5 5 1 4835.23 4895.95 133.33 o -4 5 1 3930.21 4087.36 83.11 o -3 5 1 13025.98 13360.30 218.63 o -2 5 1 5029.93 4991.91 86.49 o -1 5 1 1620.91 1628.89 35.75 o 0 5 1 2235.30 2379.24 61.39 o 1 5 1 1899.42 1918.55 36.83 o 2 5 1 4917.52 4939.24 86.06 o 3 5 1 12667.82 13255.02 197.59 o 4 5 1 3684.51 3817.61 82.36 o 5 5 1 4806.06 4948.83 102.41 o 6 5 1 400.96 422.21 47.73 o 7 5 1 1968.37 1868.27 88.61 o 8 5 1 575.00 535.31 93.18 o 9 5 1 591.16 634.46 69.50 o 10 5 1 139.36 98.07 63.21 o 11 5 1 321.75 236.90 117.64 o -10 6 1 428.76 385.04 96.01 o -9 6 1 41.23 17.32 52.06 o -8 6 1 1252.04 1083.14 74.28 o -7 6 1 1880.91 1695.17 96.38 o -6 6 1 1471.91 1498.28 59.86 o -5 6 1 732.13 827.83 60.74 o -4 6 1 2679.59 2729.24 55.14 o -3 6 1 546.52 565.99 32.53 o -2 6 1 468.14 464.84 29.57 o -1 6 1 1254.65 1211.90 32.60 o 0 6 1 7042.94 6934.00 106.59 o 1 6 1 1521.24 1531.96 32.69 o 2 6 1 448.33 433.67 18.89 o 3 6 1 601.34 618.18 19.25 o 4 6 1 2494.67 2513.69 72.87 o 5 6 1 716.52 837.81 68.61 o 6 6 1 1639.47 1733.79 81.63 o 7 6 1 1942.28 1975.51 116.53 o 8 6 1 1224.14 1252.21 76.20 o 9 6 1 29.02 21.20 53.01 o 10 6 1 458.64 505.97 85.17 o -10 7 1 633.15 509.85 80.97 o -9 7 1 298.48 171.14 59.38 o -8 7 1 245.59 186.88 54.98 o -7 7 1 1534.41 1486.66 63.34 o -6 7 1 538.94 576.00 35.93 o -5 7 1 1733.29 1735.36 66.72 o -4 7 1 2964.80 2999.66 78.62 o -3 7 1 1082.53 997.82 31.66 o -2 7 1 457.18 433.99 20.73 o -1 7 1 268.91 298.13 18.50 o 0 7 1 373.31 450.12 15.79 o 1 7 1 405.95 465.84 21.62 o 2 7 1 484.16 397.22 22.34 o 3 7 1 1144.39 1095.81 45.23 o 4 7 1 3174.77 3026.08 72.38 o 5 7 1 1842.14 1877.62 59.40 o 6 7 1 485.60 508.32 34.11 o 7 7 1 1532.23 1610.66 64.71 o 8 7 1 188.21 144.00 51.11 o 9 7 1 272.95 176.39 71.56 o 10 7 1 614.09 631.88 131.32 o -10 8 1 538.65 571.51 69.84 o -9 8 1 95.03 56.41 50.97 o -8 8 1 162.36 190.14 45.48 o -7 8 1 693.23 654.75 67.78 o -6 8 1 195.88 213.87 31.74 o -5 8 1 235.97 283.77 33.14 o -4 8 1 1006.91 987.01 60.00 o -3 8 1 399.38 416.30 23.37 o -2 8 1 1049.60 1023.45 67.05 o -1 8 1 3251.73 3209.36 63.63 o 0 8 1 2801.12 2823.62 50.56 o 1 8 1 3278.50 3247.48 78.10 o 2 8 1 1124.59 1182.60 33.40 o 3 8 1 425.78 478.40 24.22 o 4 8 1 958.05 1041.20 40.09 o 5 8 1 217.26 186.00 27.95 o 6 8 1 215.19 225.26 31.87 o 7 8 1 757.88 842.95 46.06 o 8 8 1 197.79 175.38 47.75 o 9 8 1 99.05 52.50 50.02 o 10 8 1 540.69 545.74 71.47 o -9 9 1 93.83 79.10 55.90 o -8 9 1 180.24 172.48 43.30 o -7 9 1 463.55 517.07 43.77 o -6 9 1 135.61 79.35 31.36 o -5 9 1 679.72 632.69 51.85 o -4 9 1 2867.67 2877.41 104.41 o -3 9 1 28.67 50.80 19.31 o -2 9 1 1620.68 1669.82 46.78 o -1 9 1 845.54 933.82 30.88 o 0 9 1 663.32 780.95 33.55 o 1 9 1 757.72 844.01 33.30 o 2 9 1 1806.24 1788.93 45.18 o 3 9 1 22.57 11.76 18.42 o 4 9 1 2870.33 2918.96 90.41 o 5 9 1 659.01 646.45 38.25 o 6 9 1 148.49 78.00 30.90 o 7 9 1 447.32 465.06 41.63 o 8 9 1 171.44 126.15 48.21 o 9 9 1 117.02 78.01 56.22 o 10 9 1 555.78 497.39 123.03 o -9 10 1 16.09 0.10 55.79 o -8 10 1 292.00 295.43 47.13 o -7 10 1 639.95 759.20 72.63 o -6 10 1 1119.91 1061.90 71.17 o -5 10 1 53.33 65.96 29.21 o -4 10 1 1565.74 1614.76 58.04 o -3 10 1 1541.44 1509.53 45.06 o -2 10 1 22.56 9.02 19.24 o -1 10 1 2288.34 2427.37 71.11 o 0 10 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