#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201596.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_2201596_Fobs loop_ _publ_author_name 'Chen, Shu-Jian' 'Li, Yi-Zhi' 'Chen, Xue-Tai' 'Shi, Yu-Jun' 'You, Xiao-Zeng' _publ_section_title ; Tetrabutylammonium tetrakis(nitrato-\k^2^O,O')[1,3,5-tris(pyrazolyl)methane-\k^3^N]cerate(III) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m753 _journal_page_last m755 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.820 _cell_angle_gamma 90.000 _cell_length_a 12.4840 _cell_length_b 16.7420 _cell_length_c 18.2670 _exptl_crystal_F_000 1732.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob6192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1229A1m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.50 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 72481.98 72793.59 664.17 o 3 0 0 512.96 623.94 65.68 o 4 0 0 4103.21 4793.69 188.00 o 5 0 0 12329.65 12450.94 327.57 o 6 0 0 934.87 1343.94 139.57 o 7 0 0 6301.65 6594.09 287.34 o 8 0 0 474.14 384.22 89.49 o 9 0 0 18135.43 18145.24 538.56 o 10 0 0 855.09 644.47 114.12 o 11 0 0 2859.29 3151.73 274.21 o 12 0 0 386.95 423.62 131.36 o 13 0 0 216.34 290.63 126.43 o 14 0 0 1402.68 1305.35 214.28 o 1 1 0 111601.20 96524.16 568.11 o 2 1 0 21992.38 23544.81 331.67 o 3 1 0 7056.95 7162.21 198.68 o 4 1 0 5274.28 5673.31 118.74 o 5 1 0 4253.16 4498.60 116.83 o 6 1 0 8674.98 9019.99 220.76 o 7 1 0 3155.73 3168.69 144.73 o 8 1 0 11168.32 10888.69 273.42 o 9 1 0 1.53 12.86 56.09 o 10 1 0 12935.36 12790.08 340.64 o 11 1 0 315.73 535.69 102.02 o 12 1 0 1588.40 1874.31 137.00 o 13 1 0 2059.38 1724.05 217.56 o 14 1 0 951.68 895.37 131.74 o 0 2 0 157211.20 128978.83 4588.44 o 1 2 0 5472.68 5717.22 207.27 o 2 2 0 38700.36 39544.00 302.84 o 3 2 0 28460.83 29259.19 311.66 o 4 2 0 12463.03 12707.73 221.10 o 5 2 0 8714.77 8968.92 165.16 o 6 2 0 2375.19 2352.61 94.31 o 7 2 0 11380.66 11973.34 228.64 o 8 2 0 133.69 206.59 60.37 o 9 2 0 10525.46 11027.06 305.22 o 10 2 0 107.40 52.25 59.48 o 11 2 0 5403.06 5529.29 204.72 o 12 2 0 840.82 856.51 114.33 o 13 2 0 522.44 642.00 162.55 o 14 2 0 1428.59 1260.72 148.03 o 1 3 0 23831.27 25018.61 405.08 o 2 3 0 53.99 49.65 19.45 o 3 3 0 14703.12 15857.46 201.60 o 4 3 0 12040.37 12554.69 192.37 o 5 3 0 5985.39 6465.74 183.43 o 6 3 0 5813.20 6235.92 195.54 o 7 3 0 67.43 42.66 31.76 o 8 3 0 5097.07 5392.47 147.51 o 9 3 0 49.86 40.60 37.26 o 10 3 0 9632.88 9312.83 246.81 o 11 3 0 442.91 485.80 74.83 o 12 3 0 1215.45 1301.67 140.77 o 13 3 0 2473.11 2261.79 259.43 o 14 3 0 386.65 404.74 142.85 o 0 4 0 4565.11 3984.55 69.85 o 1 4 0 10579.84 9982.43 96.56 o 2 4 0 37713.39 38874.38 260.54 o 3 4 0 20443.61 19416.77 1037.23 o 4 4 0 8699.87 8909.53 165.56 o 5 4 0 16494.58 17660.48 263.55 o 6 4 0 323.53 449.73 57.17 o 7 4 0 9245.14 9659.37 219.93 o 8 4 0 15.88 18.44 28.67 o 9 4 0 6424.24 6232.41 165.00 o 10 4 0 35.20 94.44 45.29 o 11 4 0 4605.97 4338.72 178.92 o 12 4 0 926.94 1103.91 135.94 o 13 4 0 777.70 848.07 188.00 o 14 4 0 1775.26 1547.54 231.52 o 1 5 0 12501.28 11745.96 113.00 o 2 5 0 481.94 701.85 37.41 o 3 5 0 41786.63 42281.11 816.11 o 4 5 0 17101.63 17025.61 241.69 o 5 5 0 5342.66 5616.14 150.65 o 6 5 0 14147.16 15285.00 270.88 o 7 5 0 46.97 61.86 39.48 o 8 5 0 5068.03 5613.80 186.20 o 9 5 0 43.38 34.25 34.15 o 10 5 0 7047.43 6999.43 191.13 o 11 5 0 130.31 221.95 59.03 o 12 5 0 2536.79 2566.29 190.65 o 13 5 0 794.37 894.04 189.65 o 14 5 0 435.40 519.68 168.30 o 0 6 0 18004.27 16776.97 186.54 o 1 6 0 13.91 16.86 19.93 o 2 6 0 34473.54 34657.74 481.60 o 3 6 0 6914.04 7582.57 136.29 o 4 6 0 33542.41 33668.32 349.74 o 5 6 0 19732.43 20086.09 295.56 o 6 6 0 1407.84 1412.89 86.88 o 7 6 0 13445.13 13459.40 265.63 o 8 6 0 60.30 59.37 44.58 o 9 6 0 7022.26 7195.83 222.44 o 10 6 0 399.22 399.59 59.72 o 11 6 0 2825.34 2695.69 127.87 o 12 6 0 297.50 438.16 80.55 o 13 6 0 1006.52 1071.38 209.35 o 1 7 0 10121.38 8747.69 103.25 o 2 7 0 189.70 259.32 29.68 o 3 7 0 28312.44 28667.44 276.26 o 4 7 0 6007.10 6189.54 135.16 o 5 7 0 10245.67 10864.03 220.93 o 6 7 0 10748.06 10366.75 228.87 o 7 7 0 1354.20 1324.43 93.43 o 8 7 0 9507.94 9532.01 243.78 o 9 7 0 110.53 128.86 54.93 o 10 7 0 4072.96 3962.65 150.65 o 11 7 0 290.28 374.78 62.40 o 12 7 0 1188.14 1287.31 117.89 o 13 7 0 488.46 619.02 175.69 o 0 8 0 15131.18 14204.55 192.23 o 1 8 0 994.42 813.81 38.95 o 2 8 0 11657.45 12187.69 167.75 o 3 8 0 5121.28 5131.13 119.45 o 4 8 0 6707.95 7444.08 158.51 o 5 8 0 7992.35 7824.83 163.77 o 6 8 0 2398.05 2553.52 103.38 o 7 8 0 11883.37 11517.78 218.07 o 8 8 0 172.05 131.46 52.10 o 9 8 0 8372.84 8584.48 249.02 o 10 8 0 195.27 178.50 55.06 o 11 8 0 1355.20 1278.46 93.45 o 12 8 0 285.27 287.27 65.99 o 13 8 0 562.71 637.90 174.87 o 1 9 0 3830.11 3372.74 76.30 o 2 9 0 58.02 89.11 28.05 o 3 9 0 2679.08 2818.80 97.54 o 4 9 0 5986.16 6592.04 154.55 o 5 9 0 401.64 720.28 68.89 o 6 9 0 5896.70 5643.70 204.80 o 7 9 0 2180.95 2197.83 103.14 o 8 9 0 9200.83 8851.23 242.47 o 9 9 0 205.99 254.72 64.34 o 10 9 0 1383.87 1367.02 111.38 o 11 9 0 255.76 326.35 71.87 o 12 9 0 454.77 501.23 85.38 o 0 10 0 7205.73 7074.72 157.74 o 1 10 0 469.90 409.88 37.64 o 2 10 0 3939.08 4247.65 100.53 o 3 10 0 750.56 894.63 66.28 o 4 10 0 1674.84 1932.46 91.57 o 5 10 0 2538.72 2789.48 111.07 o 6 10 0 2462.66 2855.85 120.98 o 7 10 0 8575.71 7858.64 275.11 o 8 10 0 41.41 32.12 44.53 o 9 10 0 4080.64 4231.57 190.68 o 10 10 0 239.44 256.15 65.77 o 11 10 0 804.94 980.96 135.44 o 12 10 0 533.11 505.84 81.79 o 1 11 0 6408.89 5916.34 114.19 o 2 11 0 264.90 373.95 51.11 o 3 11 0 2762.39 2624.29 98.38 o 4 11 0 1707.83 2107.44 101.75 o 5 11 0 1537.67 1837.24 96.72 o 6 11 0 4096.57 4105.46 164.19 o 7 11 0 630.86 629.60 80.61 o 8 11 0 5631.58 2903.66 1192.81 o 9 11 0 359.35 385.92 74.72 o 10 11 0 894.83 1036.67 109.96 o 11 11 0 102.04 138.34 75.71 o 12 11 0 486.37 522.20 77.98 o 0 12 0 11821.27 10900.94 445.79 o 1 12 0 506.62 516.81 73.67 o 2 12 0 6805.63 6602.94 191.84 o 3 12 0 278.21 404.79 71.15 o 4 12 0 2420.71 2547.68 173.02 o 5 12 0 1476.07 1537.90 108.73 o 6 12 0 917.09 1069.36 101.07 o 7 12 0 5568.95 5165.32 245.23 o 8 12 0 0.37 20.88 50.45 o 9 12 0 1678.56 991.68 397.48 o 10 12 0 54.86 151.30 67.05 o 11 12 0 894.54 1056.08 144.38 o 1 13 0 9538.17 9080.63 236.47 o 2 13 0 672.05 734.66 90.05 o 3 13 0 3205.98 2905.16 178.19 o 4 13 0 223.80 342.48 93.51 o 5 13 0 1840.10 1809.35 156.94 o 6 13 0 3616.83 3648.29 216.26 o 7 13 0 33.45 61.93 69.89 o 8 13 0 1875.19 1853.91 166.89 o 9 13 0 35.84 62.99 72.77 o 10 13 0 1350.01 1504.32 167.66 o 0 14 0 3028.75 3207.56 294.73 o 1 14 0 303.78 356.64 93.00 o 2 14 0 3207.82 2982.28 190.35 o 3 14 0 473.46 611.62 113.30 o 4 14 0 2583.36 2518.75 183.15 o 5 14 0 1282.93 1379.22 148.31 o 6 14 0 297.96 353.92 94.80 o 7 14 0 1555.48 1467.06 150.53 o 8 14 0 17.61 14.12 68.13 o 9 14 0 878.00 854.20 125.63 o 10 14 0 51.08 110.48 86.21 o 1 15 0 1185.59 1436.07 158.01 o 2 15 0 149.32 73.83 64.70 o 3 15 0 3205.65 3277.49 217.38 o 4 15 0 217.13 259.81 88.10 o 5 15 0 726.90 792.36 119.91 o 6 15 0 1242.92 1252.86 145.51 o 7 15 0 25.20 55.36 75.99 o 8 15 0 637.28 668.46 117.71 o 9 15 0 3.90 8.39 72.46 o 0 16 0 257.53 284.88 129.71 o 1 16 0 14.54 0.00 69.66 o 2 16 0 1222.37 1157.98 139.31 o 3 16 0 279.63 321.23 96.28 o 4 16 0 1116.01 1212.23 150.23 o 5 16 0 788.78 914.69 138.88 o 6 16 0 8.12 0.98 66.04 o 7 16 0 477.55 475.68 111.98 o 8 16 0 2.02 37.97 83.21 o 1 17 0 1154.22 1227.19 154.88 o 2 17 0 15.96 22.63 73.87 o 3 17 0 1078.22 1241.53 155.73 o 4 17 0 469.59 653.76 131.91 o 5 17 0 62.92 161.34 93.98 o 6 17 0 378.56 427.06 112.01 o 7 17 0 0.47 11.56 71.32 o 0 18 0 1581.41 1593.52 254.50 o 1 18 0 2.32 0.00 72.20 o 2 18 0 1061.99 1127.45 155.84 o 3 18 0 106.25 175.73 94.47 o 4 18 0 309.72 376.39 107.64 o 5 18 0 282.01 360.50 112.51 o 6 18 0 31.27 79.45 86.45 o 1 19 0 822.77 840.45 145.46 o 2 19 0 81.85 133.72 100.62 o 3 19 0 262.41 265.63 100.41 o 4 19 0 167.38 269.52 106.71 o -14 1 1 8.64 0.00 87.84 o -13 1 1 0.55 0.00 62.99 o -12 1 1 2.39 11.48 58.08 o -11 1 1 190.80 149.70 70.13 o -10 1 1 0.88 14.25 59.18 o -9 1 1 0.13 44.49 59.45 o -8 1 1 363.41 292.73 60.37 o -7 1 1 283.01 188.11 42.85 o -6 1 1 151.09 194.13 47.31 o -5 1 1 2161.17 2326.19 89.78 o -4 1 1 269.59 298.22 37.76 o -3 1 1 21434.38 22536.43 221.97 o -2 1 1 254.65 286.48 28.37 o -1 1 1 4791.22 5106.31 71.09 o 1 1 1 2873.56 2713.33 89.49 o 2 1 1 414.88 426.03 25.91 o 3 1 1 27131.42 28087.35 242.40 o 4 1 1 5917.48 5699.60 108.96 o 5 1 1 1545.21 1591.14 67.61 o 6 1 1 6431.85 6401.93 179.07 o 7 1 1 389.59 423.56 64.41 o 8 1 1 45.43 43.09 48.14 o 9 1 1 185.25 167.37 49.02 o 10 1 1 1.29 24.35 43.86 o 11 1 1 36.70 51.83 46.51 o 12 1 1 204.54 197.45 71.98 o 13 1 1 83.73 67.09 68.96 o 14 1 1 8.87 0.00 67.98 o -14 2 1 5.36 18.88 91.13 o -13 2 1 0.14 14.55 61.95 o -12 2 1 263.41 150.19 64.43 o -11 2 1 269.32 276.39 80.05 o -10 2 1 462.35 544.71 93.64 o -9 2 1 93.02 140.23 64.63 o -8 2 1 85.64 123.71 55.42 o -7 2 1 67.20 115.96 39.77 o -6 2 1 1303.47 1284.25 72.13 o -5 2 1 46.42 99.90 32.91 o -4 2 1 1183.72 1137.22 70.49 o -3 2 1 327.60 332.07 42.67 o -2 2 1 3961.20 4107.67 83.41 o -1 2 1 600.38 361.09 141.53 o 0 2 1 3390.90 1620.61 818.58 o 1 2 1 3561.75 3797.77 68.61 o 2 2 1 47.66 27.70 14.64 o 3 2 1 9553.53 9656.83 139.07 o 4 2 1 383.41 324.18 34.48 o 5 2 1 182.97 244.25 28.48 o 6 2 1 656.25 650.59 47.12 o 7 2 1 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