#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226752.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_2226752_Fobs loop_ _publ_author_name 'Yu, Youzhu' 'Zhu, Chengchen' 'Huang, Jianping' 'Jia, Qingchao' 'Zhang, Nan' _publ_section_title ; (Ferrocenecarboxylato-\kO)triphenyltin(IV) ; _journal_coeditor_code ZQ2044 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m819 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.034 _cell_angle_beta 106.107 _cell_angle_gamma 106.082 _cell_length_a 10.1012 _cell_length_b 11.4066 _cell_length_c 11.6741 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file zq2044Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100521b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.60 _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 1600.59 1801.64 28.55 o 2 0 0 14134.14 13396.52 198.58 o 3 0 0 3146.87 3200.77 51.64 o 4 0 0 2724.07 2755.67 64.66 o 5 0 0 2509.30 2543.30 45.15 o 6 0 0 2235.43 2289.20 42.92 o 7 0 0 2368.33 2251.80 44.01 o 8 0 0 21.75 32.09 8.83 o 9 0 0 394.16 425.52 32.83 o 10 0 0 71.35 66.61 19.38 o -11 1 0 362.74 346.33 33.80 o -10 1 0 105.35 84.64 21.72 o -9 1 0 1462.70 1467.83 43.70 o -8 1 0 419.94 426.05 20.29 o -7 1 0 764.24 782.43 20.94 o -6 1 0 498.37 474.73 14.62 o -5 1 0 7080.74 7728.16 120.64 o -4 1 0 3358.63 3632.32 59.20 o -3 1 0 2868.34 2857.18 37.83 o -2 1 0 24042.87 18807.85 382.04 o -1 1 0 1307.72 1397.24 27.66 o 1 1 0 256.09 240.80 5.82 o 2 1 0 9724.92 8911.91 133.72 o 3 1 0 265.49 273.42 8.21 o 4 1 0 7309.32 7178.83 187.02 o 5 1 0 1659.86 1738.14 33.55 o 6 1 0 1629.43 1605.35 33.13 o 7 1 0 672.40 668.57 19.69 o 8 1 0 104.29 148.01 15.06 o 9 1 0 0.99 -5.08 12.01 o 10 1 0 234.75 298.62 35.28 o -11 2 0 507.68 522.14 40.52 o -10 2 0 128.70 133.07 16.31 o -9 2 0 74.34 97.63 12.86 o -8 2 0 422.39 363.40 19.08 o -7 2 0 2581.10 2599.98 48.46 o -6 2 0 1.41 -4.17 3.83 o -5 2 0 15728.58 15188.42 228.59 o -4 2 0 2317.59 2431.22 39.42 o -3 2 0 39.37 31.58 3.37 o -2 2 0 260.02 282.02 11.53 o -1 2 0 4473.69 4476.79 115.89 o 0 2 0 37093.25 26318.17 656.43 o 1 2 0 4590.30 4557.55 85.00 o 2 2 0 6171.72 6223.39 95.28 o 3 2 0 179.03 194.01 7.01 o 4 2 0 671.47 642.26 15.77 o 5 2 0 432.63 432.09 13.24 o 6 2 0 968.44 964.69 23.59 o 7 2 0 66.24 37.87 15.48 o 8 2 0 823.14 801.33 30.86 o 9 2 0 47.40 55.55 18.74 o 10 2 0 156.96 207.77 30.54 o -11 3 0 18.50 2.82 17.09 o -10 3 0 1060.35 1020.08 37.37 o -9 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1018.07 1023.54 22.65 o 5 4 0 345.77 322.89 17.27 o 6 4 0 205.12 179.77 15.07 o 7 4 0 131.60 121.05 21.79 o 8 4 0 257.56 269.06 32.41 o 9 4 0 217.02 244.34 32.14 o -11 5 0 49.21 47.40 13.59 o -10 5 0 255.69 266.83 22.70 o -9 5 0 296.82 307.11 20.08 o -8 5 0 3717.66 3841.10 89.17 o -7 5 0 47.13 35.87 8.27 o -6 5 0 4227.48 4294.48 69.78 o -5 5 0 1411.35 1449.18 45.65 o -4 5 0 216.66 232.57 17.43 o -3 5 0 1477.34 1657.53 54.79 o -2 5 0 3280.89 3300.69 94.12 o -1 5 0 7403.84 7440.20 194.16 o 0 5 0 1043.80 987.77 24.51 o 1 5 0 7211.13 7344.68 138.17 o 2 5 0 507.03 530.52 13.98 o 3 5 0 36.30 34.34 4.90 o 4 5 0 281.81 286.86 16.11 o 5 5 0 1121.88 1204.32 96.78 o 6 5 0 224.64 186.55 50.46 o 7 5 0 611.88 642.56 42.52 o 8 5 0 137.47 93.96 23.25 o -11 6 0 288.27 301.45 28.79 o -10 6 0 966.81 948.33 43.29 o -9 6 0 55.20 38.42 11.48 o -8 6 0 473.48 495.19 18.46 o -7 6 0 122.43 114.21 14.11 o -6 6 0 459.40 481.02 19.24 o -5 6 0 426.65 423.65 26.12 o -4 6 0 6308.98 6219.30 172.41 o -3 6 0 2182.52 2234.04 71.08 o -2 6 0 1195.74 1065.84 39.57 o -1 6 0 1611.71 1544.27 49.99 o 0 6 0 313.73 382.16 13.96 o 1 6 0 23.46 26.53 14.30 o 2 6 0 729.86 712.39 17.88 o 3 6 0 2061.65 2019.86 51.78 o 4 6 0 335.32 321.17 17.97 o 5 6 0 1791.92 1754.47 74.45 o 6 6 0 200.84 213.25 29.80 o 7 6 0 129.64 89.75 22.64 o 8 6 0 106.97 64.18 24.75 o -11 7 0 139.29 150.40 27.22 o -10 7 0 237.24 238.23 32.14 o -9 7 0 441.92 347.22 31.04 o -8 7 0 592.12 569.79 28.68 o -7 7 0 1142.09 1136.02 33.58 o -6 7 0 2358.09 2445.85 54.35 o -5 7 0 94.84 88.59 15.53 o -4 7 0 1684.34 1615.65 58.87 o -3 7 0 13.78 0.82 6.98 o -2 7 0 471.03 476.94 24.75 o -1 7 0 152.84 136.87 12.85 o 0 7 0 2680.03 2672.79 58.09 o 1 7 0 753.29 786.35 19.93 o 2 7 0 1685.82 1661.89 45.15 o 3 7 0 618.27 595.58 24.59 o 4 7 0 39.28 27.75 14.82 o 5 7 0 15.09 31.51 16.98 o 6 7 0 718.50 713.46 47.78 o 7 7 0 290.54 272.93 35.33 o -11 8 0 123.72 127.71 28.27 o -10 8 0 0.28 -8.56 14.27 o -9 8 0 1131.54 1195.48 38.95 o -8 8 0 282.47 268.67 23.34 o -7 8 0 308.05 277.53 16.42 o -6 8 0 655.33 667.78 23.87 o -5 8 0 613.15 652.06 36.20 o -4 8 0 355.43 336.03 24.27 o -3 8 0 1853.26 1877.99 65.53 o -2 8 0 3505.78 3482.98 104.02 o -1 8 0 294.18 265.53 16.51 o 0 8 0 1865.67 1765.07 76.77 o 1 8 0 358.49 348.82 18.21 o 2 8 0 35.09 42.02 15.90 o 3 8 0 44.72 12.32 13.64 o 4 8 0 1085.31 1103.70 58.23 o 5 8 0 246.91 253.74 34.25 o 6 8 0 324.00 344.09 35.17 o -10 9 0 23.43 -5.21 15.93 o -9 9 0 34.39 34.97 11.99 o -8 9 0 182.08 192.50 17.00 o -7 9 0 752.65 641.64 45.24 o -5 9 0 1999.54 2081.71 77.24 o -4 9 0 1114.83 1109.75 48.57 o -3 9 0 1205.62 1170.62 48.39 o -2 9 0 257.70 244.63 19.96 o -1 9 0 122.77 139.42 25.09 o 0 9 0 86.88 105.20 12.72 o 1 9 0 779.85 798.41 45.07 o 2 9 0 2057.98 1934.78 80.77 o 3 9 0 7.96 5.95 13.66 o 4 9 0 505.44 523.61 40.89 o 5 9 0 174.05 205.80 32.70 o -10 10 0 152.17 108.15 26.46 o -9 10 0 442.34 403.77 22.73 o -8 10 0 271.43 268.83 20.57 o -7 10 0 1155.15 1060.45 34.26 o -5 10 0 584.86 579.32 36.36 o -4 10 0 487.35 426.63 29.49 o -3 10 0 953.06 945.39 43.99 o -2 10 0 284.17 295.68 16.96 o -1 10 0 2005.43 2106.67 81.72 o 0 10 0 929.80 889.69 49.13 o 1 10 0 152.77 187.47 27.51 o 2 10 0 442.07 402.96 34.75 o 3 10 0 118.73 125.84 26.59 o 4 10 0 41.77 44.76 20.35 o -9 11 0 246.84 279.76 23.38 o -8 11 0 0.64 -11.79 9.05 o -7 11 0 13.33 5.01 18.02 o -6 11 0 220.47 232.69 21.51 o -5 11 0 364.04 310.63 27.91 o -4 11 0 104.97 55.92 16.56 o -3 11 0 2259.79 2259.13 80.90 o -2 11 0 166.45 185.02 26.17 o -1 11 0 340.36 294.07 28.49 o 0 11 0 348.84 339.56 31.43 o 1 11 0 412.94 411.72 35.75 o 2 11 0 21.70 10.69 15.16 o 3 11 0 270.06 317.40 38.41 o -8 12 0 534.66 522.25 25.81 o -7 12 0 140.32 142.31 18.24 o -6 12 0 376.63 387.53 20.46 o -5 12 0 624.72 546.33 37.41 o -4 12 0 52.38 49.13 17.45 o -3 12 0 22.69 30.72 17.64 o -2 12 0 250.66 272.48 32.65 o -1 12 0 335.27 316.55 32.62 o 0 12 0 73.58 94.43 24.46 o 1 12 0 303.32 337.56 33.75 o -6 13 0 0.90 -6.52 12.91 o -2 13 0 309.93 327.58 32.93 o -1 13 0 234.51 223.20 33.99 o 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8 -10 1 17.86 -0.02 9.28 o 9 -10 1 223.10 182.68 29.56 o -5 -9 1 363.52 368.21 35.75 o -4 -9 1 15.37 28.22 17.43 o -3 -9 1 208.89 218.28 29.70 o -2 -9 1 455.32 428.33 22.89 o -1 -9 1 417.35 424.81 30.12 o 0 -9 1 764.97 796.96 40.86 o 1 -9 1 1462.97 1504.62 87.25 o 2 -9 1 31.05 21.72 10.71 o 3 -9 1 838.27 734.52 36.88 o 4 -9 1 738.39 741.04 23.97 o 5 -9 1 446.55 441.78 22.00 o 6 -9 1 84.99 72.01 10.79 o 7 -9 1 1625.07 1652.06 44.52 o 8 -9 1 163.84 161.70 15.92 o 9 -9 1 597.42 561.68 41.78 o 10 -9 1 92.86 78.43 24.85 o -6 -8 1 65.56 43.65 22.43 o -5 -8 1 138.24 112.73 24.06 o -4 -8 1 543.05 482.70 37.52 o -3 -8 1 6.17 7.41 8.50 o -2 -8 1 2388.77 2455.79 87.54 o -1 -8 1 1205.45 1255.08 52.81 o 0 -8 1 113.99 109.13 22.36 o 1 -8 1 295.66 314.99 15.02 o 2 -8 1 1370.54 1336.11 49.15 o 3 -8 1 1238.06 1306.15 50.92 o 4 -8 1 1490.28 1497.58 36.60 o 5 -8 1 3592.83 3421.57 90.95 o 6 -8 1 18.30 9.95 7.08 o 7 -8 1 671.55 637.97 24.84 o 8 -8 1 33.56 9.37 12.77 o 9 -8 1 15.56 3.95 15.40 o 10 -8 1 0.25 -14.80 14.45 o -7 -7 1 366.68 355.49 35.86 o -6 -7 1 292.28 317.61 31.88 o -5 -7 1 247.13 239.71 19.10 o -4 -7 1 1484.68 1503.90 45.48 o -3 -7 1 1.29 -9.16 6.11 o -2 -7 1 251.50 257.82 21.27 o -1 -7 1 920.00 961.49 26.09 o 0 -7 1 1698.79 1686.78 62.87 o 1 -7 1 334.97 287.62 17.32 o 2 -7 1 5300.81 5296.65 146.56 o 3 -7 1 2053.19 2141.73 70.42 o 4 -7 1 1646.43 1719.81 39.56 o 5 -7 1 1432.52 1487.66 52.48 o 6 -7 1 405.21 386.13 25.97 o 7 -7 1 373.42 362.17 34.82 o 8 -7 1 439.11 439.13 33.01 o 9 -7 1 1463.13 1590.98 71.90 o 10 -7 1 30.65 1.97 17.35 o 11 -7 1 246.72 289.09 36.44 o -8 -6 1 111.21 148.30 27.59 o -7 -6 1 535.29 432.36 35.73 o -6 -6 1 997.99 1072.43 38.61 o -5 -6 1 71.13 52.20 14.51 o -4 -6 1 104.80 116.16 13.43 o -3 -6 1 1195.09 1257.22 41.37 o -2 -6 1 800.57 739.55 37.11 o -1 -6 1 2582.86 2789.37 96.54 o 0 -6 1 6334.32 6372.91 122.64 o 1 -6 1 541.76 508.13 22.56 o 2 -6 1 442.32 437.84 22.27 o 3 -6 1 263.71 230.49 16.85 o 4 -6 1 2287.17 2274.90 48.68 o 5 -6 1 1295.23 1403.87 34.80 o 6 -6 1 2404.91 2542.29 62.80 o 7 -6 1 1161.32 1164.72 52.71 o 8 -6 1 241.34 179.39 24.17 o 9 -6 1 505.44 513.45 37.15 o 10 -6 1 121.45 102.54 24.19 o 11 -6 1 68.08 100.78 23.93 o -8 -5 1 227.87 202.74 30.51 o -7 -5 1 1.07 -6.75 8.75 o -6 -5 1 857.61 897.52 33.22 o -5 -5 1 1940.36 2023.91 53.95 o -4 -5 1 1296.80 1240.62 37.01 o -3 -5 1 2869.03 2820.75 91.12 o -2 -5 1 3369.11 3388.46 76.97 o -1 -5 1 615.64 736.34 31.01 o 0 -5 1 853.31 1018.97 25.05 o 1 -5 1 1795.57 1831.68 55.00 o 2 -5 1 4209.01 4350.08 119.92 o 3 -5 1 151.63 157.50 8.49 o 4 -5 1 10887.24 10686.62 179.70 o 5 -5 1 1924.11 2179.78 46.87 o 6 -5 1 522.54 511.21 30.43 o 7 -5 1 297.58 280.81 16.87 o 8 -5 1 571.10 594.19 26.39 o 9 -5 1 33.55 29.81 11.71 o 10 -5 1 339.80 376.00 23.54 o 11 -5 1 360.38 387.89 25.22 o -9 -4 1 39.75 45.78 18.67 o -8 -4 1 593.05 579.57 43.43 o -7 -4 1 486.32 486.81 23.75 o -6 -4 1 5.37 -3.18 6.65 o -5 -4 1 2389.55 2495.50 63.51 o -4 -4 1 1733.64 1849.05 46.85 o -3 -4 1 148.39 155.72 6.76 o -2 -4 1 2136.66 2494.85 50.19 o -1 -4 1 16463.93 15889.93 288.65 o 0 -4 1 2385.41 2370.64 48.24 o 1 -4 1 4356.78 4785.36 126.50 o 3 -4 1 5.27 10.30 3.37 o 4 -4 1 275.08 258.52 11.49 o 5 -4 1 616.06 651.27 35.71 o 6 -4 1 3722.30 3572.97 79.22 o 7 -4 1 184.54 166.16 14.75 o 8 -4 1 2067.42 2047.34 55.59 o 9 -4 1 103.37 98.38 14.79 o 10 -4 1 307.41 305.24 21.13 o 11 -4 1 64.57 72.55 15.15 o -10 -3 1 578.15 607.38 44.91 o -9 -3 1 304.06 332.53 30.70 o -8 -3 1 176.46 180.06 17.57 o -7 -3 1 584.13 613.89 25.35 o -6 -3 1 1216.94 1192.95 36.47 o -5 -3 1 206.89 186.61 8.46 o -4 -3 1 375.31 360.39 15.91 o -3 -3 1 5231.04 5205.63 113.11 o -2 -3 1 1.88 10.33 3.76 o -1 -3 1 8424.75 8334.57 166.13 o 0 -3 1 1573.24 1615.48 33.40 o 2 -3 1 226.89 269.79 11.00 o 3 -3 1 4226.09 4316.50 75.73 o 4 -3 1 2081.90 2185.23 49.19 o 5 -3 1 3783.16 3725.28 79.02 o 6 -3 1 3872.19 3864.03 83.75 o 7 -3 1 71.05 66.74 10.70 o 8 -3 1 247.92 223.53 15.77 o 9 -3 1 255.62 242.67 17.50 o 10 -3 1 338.03 386.97 23.16 o 11 -3 1 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