#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236684.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_2236684_Fobs loop_ _publ_author_name 'Chang, Yin-cheng' 'Pei, Zhi-chao' 'Shuai, Qi' _publ_section_title ; Bis(\m-3-nitrobenzene-1,2-dicarboxylato)-\k^4^O^1^,O^2^:O^1^,O^1'^;\k^4^O^1^,O^1'^:O^1^,O^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-\k^2^O^1^,O^6^)neodymium(III)] dihydrate ; _journal_coeditor_code VN2055 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1379 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.434 _cell_angle_beta 91.106 _cell_angle_gamma 104.482 _cell_length_a 8.1460 _cell_length_b 8.8090 _cell_length_c 15.1670 _exptl_crystal_F_000 626.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file vn2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120122a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.25 _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 6661.34 6387.12 65.93 o 2 0 0 142.55 142.12 14.37 o 3 0 0 2702.49 2523.01 42.11 o 4 0 0 7155.15 7422.65 164.32 o 5 0 0 7.69 13.76 14.45 o 6 0 0 886.73 864.11 57.06 o 7 0 0 2377.46 2414.53 153.06 o 8 0 0 185.72 122.08 44.54 o 9 0 0 724.21 619.32 94.95 o -9 1 0 947.64 1106.44 124.11 o -8 1 0 58.82 64.99 33.81 o -7 1 0 954.65 925.84 94.75 o -6 1 0 2680.30 2670.84 143.14 o -5 1 0 2716.19 2688.57 112.87 o -4 1 0 733.47 766.97 37.40 o -3 1 0 809.35 657.54 32.70 o -2 1 0 9538.76 9606.22 247.00 o -1 1 0 1613.44 1675.87 32.64 o 1 1 0 19071.56 18628.06 522.65 o 2 1 0 1103.84 1154.03 41.01 o 3 1 0 4800.48 4838.90 121.88 o 4 1 0 8104.16 8281.98 150.01 o 5 1 0 1544.65 1555.63 71.84 o 6 1 0 168.98 135.50 27.95 o 7 1 0 1916.93 1866.29 94.52 o 8 1 0 791.53 902.22 70.25 o 9 1 0 56.97 23.08 45.76 o -9 2 0 762.23 693.22 96.98 o -8 2 0 1072.09 1169.00 115.40 o -7 2 0 118.30 91.92 34.82 o -6 2 0 3329.52 3608.61 99.77 o -5 2 0 3913.62 4076.45 345.70 o -4 2 0 6816.47 7861.10 129.40 o -3 2 0 808.85 1004.82 41.41 o -2 2 0 14776.22 15667.49 201.24 o -1 2 0 8444.26 8592.75 92.94 o 0 2 0 81.72 91.23 8.65 o 1 2 0 16570.38 16368.77 151.98 o 2 2 0 5897.85 5575.31 86.42 o 3 2 0 39.57 55.04 17.92 o 4 2 0 1031.43 1052.21 72.58 o 5 2 0 2936.96 3209.74 108.87 o 6 2 0 1231.78 1163.22 72.36 o 7 2 0 322.69 305.54 43.65 o 8 2 0 1442.76 1565.41 99.75 o -9 3 0 123.98 109.73 43.53 o -8 3 0 1517.75 1647.41 132.61 o -7 3 0 2031.65 2185.34 138.08 o -6 3 0 1474.92 1304.32 64.33 o -5 3 0 3064.47 3354.85 96.47 o -4 3 0 13099.03 14460.37 189.18 o -3 3 0 4914.14 5754.68 107.45 o -2 3 0 1338.26 1322.27 92.22 o -1 3 0 9139.93 8577.97 163.87 o 0 3 0 906.49 844.01 26.99 o 1 3 0 624.92 598.99 24.35 o 2 3 0 14041.81 14186.66 356.62 o 3 3 0 2511.96 2332.47 97.84 o 4 3 0 1.55 12.76 13.10 o 5 3 0 1936.74 1944.13 90.01 o 6 3 0 3039.48 3335.28 126.90 o 7 3 0 286.30 221.25 45.96 o 8 3 0 241.05 195.72 40.29 o -9 4 0 206.34 188.29 52.23 o -8 4 0 197.87 154.07 45.15 o -7 4 0 1088.57 1146.62 68.43 o -6 4 0 1602.91 1575.05 75.01 o -5 4 0 1494.87 1570.66 70.41 o -4 4 0 1678.41 1590.39 65.13 o -3 4 0 7167.73 7602.71 191.22 o -2 4 0 2502.83 2704.64 102.17 o -1 4 0 4535.85 4360.07 124.71 o 0 4 0 8849.42 8697.00 265.09 o 1 4 0 349.03 303.09 20.46 o 2 4 0 1219.74 1227.88 41.53 o 3 4 0 2642.36 2733.59 138.89 o 4 4 0 1390.93 1353.85 91.92 o 5 4 0 365.03 343.75 45.86 o 6 4 0 1910.37 1937.68 102.00 o 7 4 0 774.60 750.76 69.77 o -9 5 0 1532.78 1471.88 138.48 o -8 5 0 83.32 100.22 44.74 o -7 5 0 1042.28 1124.57 72.10 o -6 5 0 2652.46 2890.99 105.57 o -5 5 0 859.61 826.02 54.83 o -4 5 0 2646.29 2937.68 110.85 o -3 5 0 3618.53 3585.10 93.91 o -2 5 0 2234.83 2203.48 51.96 o -1 5 0 527.12 444.09 29.51 o 0 5 0 4722.69 5075.72 110.98 o 1 5 0 2225.07 2213.29 98.40 o 2 5 0 159.57 154.93 18.96 o 3 5 0 721.51 630.00 51.12 o 4 5 0 2462.89 2485.20 103.01 o 5 5 0 72.51 56.44 23.53 o 6 5 0 476.22 422.33 75.72 o -9 6 0 1621.14 1896.23 157.51 o -8 6 0 601.77 652.47 61.12 o -7 6 0 41.09 27.38 21.48 o -6 6 0 2339.36 2410.58 100.95 o -5 6 0 8224.88 8993.87 240.93 o -4 6 0 20.58 12.69 15.59 o -3 6 0 2480.92 2378.38 79.38 o -2 6 0 4460.88 4236.62 107.27 o -1 6 0 822.61 803.47 36.18 o 0 6 0 50.72 44.17 13.06 o 1 6 0 2478.23 2362.16 109.92 o 2 6 0 2040.66 2137.78 87.66 o 3 6 0 8.09 -1.19 16.48 o 4 6 0 1641.45 1758.77 91.77 o 5 6 0 767.68 790.47 86.25 o 6 6 0 0.72 -19.93 23.84 o -8 7 0 563.20 646.86 87.46 o -7 7 0 989.53 935.77 102.44 o -6 7 0 2098.85 1726.16 133.62 o -5 7 0 5192.15 5119.38 219.67 o 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32.60 36.85 o 1 -10 1 343.69 338.51 63.77 o 2 -10 1 2157.06 2322.20 168.85 o 3 -10 1 726.14 597.05 90.09 o 4 -10 1 12.05 36.44 39.07 o -2 -9 1 1.95 -24.30 32.19 o -1 -9 1 521.46 502.71 74.50 o 0 -9 1 1665.80 1385.02 113.98 o 1 -9 1 1.35 17.01 26.12 o 2 -9 1 383.95 360.38 63.17 o 3 -9 1 1243.10 1282.37 118.03 o 4 -9 1 408.88 370.70 66.61 o 5 -9 1 444.12 345.39 67.01 o 6 -9 1 1624.60 1590.11 143.95 o -4 -8 1 715.04 727.64 98.40 o -3 -8 1 1071.05 947.31 103.05 o -2 -8 1 523.98 488.33 70.86 o -1 -8 1 352.14 347.82 59.12 o 0 -8 1 2480.59 2594.00 198.41 o 1 -8 1 919.64 637.93 238.19 o 2 -8 1 301.11 253.68 53.45 o 3 -8 1 1866.78 1854.93 130.99 o 4 -8 1 2772.16 2518.79 158.93 o 5 -8 1 36.33 22.07 27.13 o 6 -8 1 278.23 247.61 56.49 o 7 -8 1 1114.65 1118.59 119.25 o -5 -7 1 568.99 705.57 95.97 o -4 -7 1 0.06 -3.64 23.08 o -3 -7 1 796.86 660.97 127.25 o -2 -7 1 2754.19 2880.14 107.94 o -1 -7 1 44.59 33.22 16.39 o 0 -7 1 606.59 587.50 35.76 o 1 -7 1 2455.38 2316.61 66.34 o 2 -7 1 8.01 0.60 12.77 o 3 -7 1 448.36 415.26 40.19 o 4 -7 1 6576.00 7174.78 308.45 o 5 -7 1 4310.33 4502.11 136.14 o 6 -7 1 75.24 35.67 21.70 o 7 -7 1 961.40 917.95 177.25 o 8 -7 1 1084.84 1182.84 85.20 o -6 -6 1 143.33 87.77 33.16 o -5 -6 1 754.59 731.17 64.68 o -4 -6 1 1374.40 1378.49 82.37 o -3 -6 1 462.96 384.17 44.31 o -2 -6 1 1451.53 1369.62 85.37 o -1 -6 1 1803.74 1826.09 60.23 o 0 -6 1 167.06 158.83 18.31 o 1 -6 1 809.56 736.54 43.62 o 2 -6 1 3196.64 3392.46 115.21 o 3 -6 1 814.18 771.65 47.82 o 4 -6 1 215.59 259.59 31.12 o 5 -6 1 3823.11 4007.30 308.75 o 6 -6 1 10.57 -3.89 16.64 o 7 -6 1 130.24 144.55 30.84 o 8 -6 1 1112.31 1151.16 80.49 o 9 -6 1 974.56 1117.78 123.70 o -7 -5 1 989.95 1112.95 87.20 o -6 -5 1 59.87 30.14 27.09 o -5 -5 1 1158.66 1038.72 72.94 o -4 -5 1 3468.43 3461.21 121.90 o -3 -5 1 1663.16 1706.49 80.17 o -2 -5 1 2150.18 2129.97 62.33 o -1 -5 1 4533.91 4777.80 104.70 o 0 -5 1 3886.54 4099.14 76.45 o 1 -5 1 124.44 125.75 15.09 o 2 -5 1 3445.44 3279.53 62.64 o 3 -5 1 3609.85 3452.67 144.66 o 4 -5 1 518.36 501.30 38.95 o 5 -5 1 2360.74 2493.74 93.08 o 6 -5 1 5079.75 5569.63 148.94 o 7 -5 1 70.79 55.77 22.37 o 8 -5 1 492.52 562.03 84.83 o 9 -5 1 1127.65 1187.22 125.52 o -7 -4 1 802.09 920.72 77.83 o -6 -4 1 680.18 755.57 67.21 o -5 -4 1 219.25 180.86 32.57 o -4 -4 1 1825.15 1787.30 83.29 o -3 -4 1 6028.89 6087.40 140.01 o -2 -4 1 48.13 37.43 12.32 o -1 -4 1 7069.11 7219.96 162.95 o 0 -4 1 6261.77 6441.55 86.46 o 1 -4 1 3862.46 3754.60 62.56 o 2 -4 1 51.35 52.81 9.49 o 3 -4 1 5255.06 5434.94 111.00 o 4 -4 1 2911.73 2971.96 88.76 o 5 -4 1 339.06 350.07 40.59 o 6 -4 1 2428.90 2734.00 184.74 o 7 -4 1 2041.27 2206.88 93.28 o 8 -4 1 1.53 -20.65 24.30 o 9 -4 1 778.34 806.80 103.25 o -8 -3 1 158.84 151.60 65.60 o -7 -3 1 326.76 348.58 47.67 o -6 -3 1 1958.89 2033.40 101.09 o -5 -3 1 3206.58 3151.35 178.57 o -4 -3 1 328.99 354.71 36.13 o -3 -3 1 2147.70 2138.75 77.80 o -2 -3 1 9063.53 9340.80 148.56 o -1 -3 1 1322.92 1355.47 37.28 o 0 -3 1 1500.15 1615.39 37.55 o 1 -3 1 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