#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205427.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_2205427_Fobs loop_ _publ_author_name 'Long, Yu-Xiang' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Tridecaaquadinitratohexasodium(I) bis[(trans-cyclohexane-1,2-diyldinitrilotetraacetato)nickelate(II)] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m790 _journal_page_last m792 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.174 _cell_angle_gamma 90.000 _cell_length_a 16.9182 _cell_length_b 29.3884 _cell_length_c 10.6777 _exptl_crystal_F_000 2696.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6635Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 510.22 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 155462.72 168467.05 9709.60 o 4 0 0 40899.37 55767.62 2017.26 o 6 0 0 618.17 1392.84 87.65 o 8 0 0 35393.93 35170.54 1291.80 o 10 0 0 13582.83 13901.96 527.98 o 12 0 0 165.34 182.78 31.70 o 14 0 0 14521.90 16043.58 618.57 o 16 0 0 19003.81 15528.97 795.49 o 18 0 0 6416.62 6479.02 383.42 o 20 0 0 740.18 842.43 98.03 o 3 1 0 11367.66 10184.25 266.75 o 5 1 0 2002.29 2741.96 118.42 o 7 1 0 1457.31 1333.80 46.17 o 9 1 0 3481.62 3716.02 250.21 o 11 1 0 551.76 475.77 36.93 o 13 1 0 200.90 267.46 39.68 o 15 1 0 97.86 67.58 33.00 o 17 1 0 37.61 62.17 38.10 o 19 1 0 23.80 119.21 34.77 o 0 2 0 54884.50 61419.65 4456.01 o 2 2 0 10090.48 11096.89 348.12 o 4 2 0 4980.95 5589.87 150.42 o 6 2 0 2360.81 2939.67 202.51 o 8 2 0 2028.65 1925.28 203.34 o 10 2 0 5690.85 5106.40 148.93 o 12 2 0 10.85 72.91 17.69 o 14 2 0 1543.03 1315.27 66.09 o 16 2 0 1510.57 1368.48 88.72 o 18 2 0 1670.83 1404.52 93.75 o 20 2 0 158.11 293.84 81.63 o 1 3 0 975.30 1184.63 57.33 o 3 3 0 1089.13 626.72 27.51 o 5 3 0 139.60 79.89 8.78 o 7 3 0 45226.86 44765.75 1154.56 o 9 3 0 4159.53 3492.20 169.92 o 11 3 0 631.87 631.90 34.50 o 13 3 0 1782.19 1454.77 104.48 o 15 3 0 2075.26 2250.29 96.89 o 17 3 0 3.73 109.74 40.57 o 19 3 0 128.52 369.51 54.34 o 0 4 0 145119.22 156869.63 6134.77 o 2 4 0 48096.33 43272.19 1401.06 o 4 4 0 19472.10 22257.41 686.82 o 6 4 0 529.14 387.40 19.73 o 8 4 0 3528.54 4098.73 146.00 o 10 4 0 2264.92 2278.15 75.68 o 12 4 0 129.00 454.45 68.13 o 14 4 0 10.36 37.76 22.82 o 16 4 0 2451.99 2175.49 97.00 o 18 4 0 1522.42 1344.22 90.71 o 20 4 0 323.73 569.52 96.37 o 1 5 0 12444.98 17047.55 396.71 o 3 5 0 40759.91 42894.78 1332.59 o 5 5 0 2122.24 1665.41 105.23 o 7 5 0 645.53 404.70 59.12 o 9 5 0 16084.25 16690.17 444.22 o 11 5 0 8687.75 8059.58 226.59 o 13 5 0 347.64 298.56 33.72 o 15 5 0 35.25 58.90 25.21 o 17 5 0 331.79 637.62 97.00 o 19 5 0 4.71 140.51 34.47 o 0 6 0 27659.01 33145.50 1133.87 o 2 6 0 1552.53 2946.74 90.59 o 4 6 0 15996.16 17368.58 543.48 o 6 6 0 40953.84 44224.22 1145.04 o 8 6 0 238.41 420.53 41.79 o 10 6 0 1570.67 1178.79 199.19 o 12 6 0 18.16 -2.53 16.88 o 14 6 0 19.68 24.22 21.39 o 16 6 0 5970.69 4905.21 178.77 o 18 6 0 1469.30 1497.63 95.32 o 20 6 0 1401.44 1486.72 143.31 o 1 7 0 1438.55 1342.91 65.71 o 3 7 0 2840.22 3780.16 133.95 o 5 7 0 22817.78 26668.86 824.97 o 7 7 0 95257.14 90455.05 2341.50 o 9 7 0 23847.94 24652.16 644.72 o 11 7 0 17321.87 15262.40 464.43 o 13 7 0 5698.44 5331.08 183.37 o 15 7 0 13350.93 12813.37 404.88 o 17 7 0 2292.23 2020.92 96.16 o 19 7 0 4.92 105.51 55.66 o 0 8 0 846.80 945.10 48.38 o 2 8 0 6015.26 4650.75 164.24 o 4 8 0 854.47 914.27 48.95 o 6 8 0 214.87 279.77 19.58 o 8 8 0 119.46 158.74 15.32 o 10 8 0 97.13 96.66 24.84 o 12 8 0 293.99 445.12 61.83 o 14 8 0 1509.61 1466.75 144.80 o 16 8 0 48.82 52.40 24.78 o 18 8 0 295.76 277.82 50.59 o 20 8 0 37.63 154.11 55.25 o 1 9 0 28682.28 32264.23 742.38 o 3 9 0 16876.24 16485.40 513.54 o 5 9 0 14413.31 17844.22 558.83 o 7 9 0 8704.50 7045.56 194.43 o 9 9 0 28527.62 27537.34 812.59 o 11 9 0 2438.58 2408.97 94.87 o 13 9 0 5795.02 4859.17 170.99 o 15 9 0 2006.74 1880.70 99.81 o 17 9 0 81.79 43.85 37.07 o 19 9 0 8.93 138.74 57.74 o 0 10 0 2090.49 2133.09 116.73 o 2 10 0 1213.08 1471.64 41.28 o 4 10 0 11979.06 12146.86 354.23 o 6 10 0 29833.79 34304.21 1063.11 o 8 10 0 69.71 415.42 54.14 o 10 10 0 954.61 1022.45 66.45 o 12 10 0 584.82 1034.64 112.82 o 14 10 0 81.61 92.25 26.72 o 16 10 0 1884.64 1809.76 141.24 o 18 10 0 2288.19 2034.76 125.01 o 1 11 0 33404.93 32029.21 774.38 o 3 11 0 47.20 376.80 46.82 o 5 11 0 10901.10 11992.97 386.63 o 7 11 0 18632.03 16253.32 618.22 o 9 11 0 130.29 221.10 30.52 o 11 11 0 4040.50 3893.95 138.41 o 13 11 0 26.09 11.88 21.50 o 15 11 0 3804.64 4068.08 196.66 o 17 11 0 1043.08 892.57 76.98 o 19 11 0 63.57 104.68 56.49 o 0 12 0 11110.12 12379.62 465.26 o 2 12 0 2514.29 2818.32 74.38 o 4 12 0 160.15 134.96 14.67 o 6 12 0 7559.73 7075.06 240.19 o 8 12 0 4850.35 4711.21 266.69 o 10 12 0 1041.41 907.84 48.65 o 12 12 0 40.65 109.69 28.00 o 14 12 0 287.30 307.47 49.77 o 16 12 0 15.50 26.89 45.49 o 18 12 0 42.44 56.24 36.96 o 1 13 0 5107.51 5688.95 149.39 o 3 13 0 1354.83 1100.46 42.27 o 5 13 0 3092.41 3131.57 105.12 o 7 13 0 9595.69 7993.69 422.67 o 9 13 0 8423.27 8619.27 292.58 o 11 13 0 3890.70 3507.98 128.99 o 13 13 0 1583.91 1583.43 99.07 o 15 13 0 1494.66 1292.65 92.20 o 17 13 0 399.37 421.83 61.89 o 19 13 0 36.79 89.65 36.50 o 0 14 0 157129.38 168303.25 5419.78 o 2 14 0 24932.55 27248.35 633.18 o 4 14 0 23083.01 24041.93 644.35 o 6 14 0 334.82 474.41 55.25 o 8 14 0 5204.68 4630.20 201.64 o 10 14 0 1194.72 1670.02 142.29 o 12 14 0 8380.73 7996.75 334.34 o 14 14 0 1522.04 1683.14 105.96 o 16 14 0 1060.33 825.58 79.34 o 18 14 0 2959.38 2759.14 158.62 o 1 15 0 408.52 686.99 43.50 o 3 15 0 9946.14 9709.73 338.82 o 5 15 0 3585.59 2967.95 94.80 o 7 15 0 175.84 548.03 49.09 o 9 15 0 352.75 379.17 48.31 o 11 15 0 71.06 142.73 37.91 o 13 15 0 256.90 171.87 43.32 o 15 15 0 222.70 125.04 43.66 o 17 15 0 59.28 126.35 42.47 o 19 15 0 2.40 6.23 49.02 o 0 16 0 3004.45 2616.53 113.88 o 2 16 0 18939.87 18793.40 436.83 o 4 16 0 16541.11 15743.25 427.80 o 6 16 0 2624.87 2877.25 137.43 o 8 16 0 4526.27 3801.94 174.71 o 10 16 0 1432.10 1244.73 82.97 o 12 16 0 10078.02 8988.23 599.01 o 14 16 0 2866.01 2440.73 137.98 o 16 16 0 11.93 25.79 35.96 o 18 16 0 758.76 925.82 90.23 o 1 17 0 1777.79 1645.48 53.81 o 3 17 0 10884.67 11988.18 290.60 o 5 17 0 13731.98 14662.29 466.47 o 7 17 0 5655.89 5433.54 232.77 o 9 17 0 3387.09 2986.38 147.92 o 11 17 0 10109.18 9527.18 447.18 o 13 17 0 4207.48 3784.14 187.76 o 15 17 0 797.76 904.02 101.15 o 17 17 0 3.91 6.28 44.45 o 0 18 0 1160.01 1552.77 102.19 o 2 18 0 312.92 406.01 26.94 o 4 18 0 45.03 53.80 15.22 o 6 18 0 5200.09 3927.56 143.24 o 8 18 0 333.25 480.22 54.61 o 10 18 0 181.02 175.78 40.78 o 12 18 0 3.27 43.47 34.23 o 14 18 0 520.43 498.85 66.68 o 16 18 0 88.13 43.14 39.60 o 18 18 0 279.49 315.29 86.40 o 1 19 0 3868.50 3573.07 96.88 o 3 19 0 4042.91 3625.82 99.55 o 5 19 0 1599.01 2287.74 251.56 o 7 19 0 280.58 402.76 44.79 o 9 19 0 11.57 75.01 32.35 o 11 19 0 2544.14 2424.09 134.14 o 13 19 0 111.05 111.65 42.22 o 15 19 0 763.23 806.05 99.90 o 17 19 0 73.67 104.49 44.01 o 0 20 0 4821.37 5425.74 195.24 o 2 20 0 5558.79 4174.27 111.73 o 4 20 0 1836.96 2154.47 90.96 o 6 20 0 8372.63 7981.65 267.99 o 8 20 0 1319.99 1268.91 75.25 o 10 20 0 16.90 39.77 33.02 o 12 20 0 2400.57 2102.51 126.13 o 14 20 0 20.57 52.00 37.58 o 16 20 0 981.56 942.23 86.50 o 1 21 0 14.76 60.95 13.94 o 3 21 0 1737.81 1706.81 55.78 o 5 21 0 14231.47 14197.87 447.12 o 7 21 0 67.01 49.52 27.21 o 9 21 0 354.07 496.11 86.29 o 11 21 0 13839.19 12734.87 515.79 o 13 21 0 3155.22 2945.75 160.99 o 15 21 0 255.07 276.65 58.20 o 17 21 0 75.69 92.22 60.23 o 0 22 0 1325.73 1588.95 75.50 o 2 22 0 1798.65 2511.48 82.71 o 4 22 0 704.06 553.94 63.80 o 6 22 0 374.26 656.64 57.80 o 8 22 0 404.41 382.18 48.48 o 10 22 0 54.43 44.16 32.72 o 12 22 0 192.16 337.32 58.89 o 14 22 0 136.29 224.41 88.07 o 16 22 0 1.80 15.51 40.66 o 1 23 0 6.51 181.52 20.66 o 3 23 0 1110.16 1377.25 67.61 o 5 23 0 6632.36 5784.41 206.74 o 7 23 0 467.60 658.14 58.76 o 9 23 0 6871.16 6800.04 264.25 o 11 23 0 11524.98 11337.96 444.71 o 13 23 0 4732.40 3967.28 202.45 o 15 23 0 234.86 245.41 58.85 o 0 24 0 854.74 1134.07 86.16 o 2 24 0 921.97 1007.19 105.05 o 4 24 0 4190.58 3866.36 146.85 o 6 24 0 124.59 219.70 38.19 o 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