#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181114 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219442.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_2219442_Fobs loop_ _publ_author_name 'Reisi, Reza' 'Misran, Misni' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Triclinic modification of di-n-butylbis(2-hydroxybenzoato-{\k}^2^O^1^,O^1'^)tin(IV) ; _journal_coeditor_code TK2286 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1187 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.759 _cell_angle_beta 106.872 _cell_angle_gamma 108.586 _cell_length_a 9.1652 _cell_length_b 11.2111 _cell_length_c 12.2620 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file tk2286Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.40 _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 22238.45 18408.27 806.20 o 2 0 0 8574.62 7789.91 340.92 o 3 0 0 6547.73 6661.43 367.59 o 4 0 0 1011.45 908.32 40.34 o 5 0 0 2413.78 2334.64 93.85 o 6 0 0 937.74 903.10 33.28 o 7 0 0 828.28 682.47 40.20 o 8 0 0 889.62 824.99 48.30 o 9 0 0 524.40 454.26 33.86 o 10 0 0 335.33 320.57 20.95 o -10 1 0 9.01 51.82 10.36 o -9 1 0 180.08 264.26 23.44 o -8 1 0 90.32 76.52 13.11 o -7 1 0 233.39 228.14 18.82 o -6 1 0 1029.31 1126.09 159.29 o -5 1 0 964.01 928.60 47.24 o -4 1 0 250.56 182.13 12.91 o -3 1 0 1464.28 1431.83 66.07 o -2 1 0 4013.09 4115.38 181.36 o -1 1 0 1562.68 1560.70 45.91 o 0 1 0 5631.06 3337.63 97.63 o 1 1 0 9010.51 8627.21 208.49 o 2 1 0 5593.30 5219.77 126.69 o 3 1 0 4244.27 4332.75 132.25 o 4 1 0 58.68 52.49 9.83 o 5 1 0 191.63 307.38 53.91 o 7 1 0 713.60 715.86 42.43 o 8 1 0 294.88 271.13 23.67 o 9 1 0 150.46 166.72 20.68 o 10 1 0 184.13 192.20 17.32 o -11 2 0 6.62 1.05 7.21 o -10 2 0 116.85 94.09 12.35 o -9 2 0 149.39 146.84 18.23 o -8 2 0 381.34 378.40 27.26 o -7 2 0 357.99 476.37 30.87 o -6 2 0 197.19 276.80 12.01 o -5 2 0 518.01 559.75 19.85 o -4 2 0 408.81 1337.51 63.38 o -3 2 0 1648.06 2110.41 87.38 o -2 2 0 10.12 124.46 8.25 o -1 2 0 2582.53 2739.20 99.01 o 0 2 0 7255.44 7480.83 240.26 o 1 2 0 172.70 196.92 7.94 o 2 2 0 471.39 491.96 13.61 o 3 2 0 734.48 714.75 27.48 o 4 2 0 561.13 532.52 15.36 o 5 2 0 2440.66 2380.16 75.63 o 6 2 0 393.70 402.47 27.12 o 7 2 0 137.06 141.66 16.67 o 8 2 0 138.76 153.08 18.56 o 9 2 0 55.19 62.75 14.57 o -11 3 0 86.56 87.28 12.18 o -10 3 0 264.43 283.71 18.37 o -9 3 0 781.14 775.41 33.45 o -8 3 0 967.07 929.20 51.86 o 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554.80 468.26 15.19 o 6 4 0 503.13 507.87 33.83 o 7 4 0 385.38 389.45 29.91 o 8 4 0 78.15 53.72 13.81 o 9 4 0 78.83 114.73 13.97 o -11 5 0 26.52 19.97 8.01 o -10 5 0 40.36 48.69 14.89 o -9 5 0 50.46 54.01 8.66 o -8 5 0 222.21 219.15 13.97 o -7 5 0 350.93 352.68 13.28 o -6 5 0 44.12 36.34 7.60 o -5 5 0 313.19 308.93 13.23 o -4 5 0 1355.73 1359.28 35.71 o -3 5 0 178.42 165.52 7.24 o -2 5 0 730.04 785.81 26.33 o -1 5 0 1219.58 1308.90 34.26 o 0 5 0 524.73 617.91 15.58 o 1 5 0 141.04 298.86 12.92 o 2 5 0 0.67 625.24 18.56 o 3 5 0 28.22 668.61 24.96 o 4 5 0 0.19 67.63 10.56 o 5 5 0 0.67 7.60 7.30 o 6 5 0 5.75 13.88 8.57 o 7 5 0 7.49 7.30 9.56 o 8 5 0 5.10 -2.89 8.63 o -11 6 0 169.43 151.49 14.72 o -10 6 0 368.06 395.39 21.92 o -9 6 0 474.16 518.30 24.63 o -8 6 0 193.09 163.87 9.13 o -7 6 0 838.99 991.83 35.13 o -6 6 0 1018.04 1187.51 40.21 o -5 6 0 1549.97 1520.27 40.30 o -4 6 0 5936.29 5479.37 258.20 o -3 6 0 9655.94 9236.59 225.81 o -2 6 0 6342.14 6305.64 185.89 o -1 6 0 5522.22 5449.72 136.27 o 0 6 0 3111.15 3069.13 68.35 o 1 6 0 2105.62 2095.89 54.28 o 2 6 0 1189.14 1162.28 32.17 o 3 6 0 552.36 531.26 17.20 o 4 6 0 150.26 141.89 8.06 o 5 6 0 367.91 321.36 25.70 o 6 6 0 365.58 340.92 27.46 o 7 6 0 281.04 258.02 25.60 o -11 7 0 84.68 78.42 15.77 o -10 7 0 231.66 225.19 22.14 o -9 7 0 201.15 189.59 13.98 o -8 7 0 106.04 108.65 10.59 o -7 7 0 501.55 435.20 18.85 o -6 7 0 789.38 701.11 25.86 o -5 7 0 785.51 718.09 23.27 o -4 7 0 982.68 872.40 24.45 o -3 7 0 1641.53 1732.37 129.57 o -2 7 0 2507.87 2411.78 74.63 o -1 7 0 1341.24 1460.61 39.05 o 0 7 0 962.54 1270.71 30.53 o 1 7 0 137.76 296.90 11.61 o 2 7 0 216.11 251.31 10.66 o 3 7 0 618.00 748.88 23.13 o 4 7 0 640.74 647.04 23.40 o 5 7 0 365.64 367.78 28.45 o 6 7 0 392.51 412.00 32.50 o 7 7 0 210.76 201.15 17.08 o -11 8 0 3.36 -5.21 8.53 o -10 8 0 0.14 17.79 10.46 o -8 8 0 0.11 -3.49 5.91 o -6 8 0 6.10 9.00 4.52 o -5 8 0 0.08 -1.90 3.79 o -4 8 0 294.79 293.44 14.22 o -3 8 0 18.79 15.49 6.09 o -2 8 0 110.39 106.04 8.80 o -1 8 0 11.26 4.87 3.82 o 0 8 0 27.75 22.06 3.37 o 1 8 0 202.49 200.29 8.47 o 2 8 0 258.43 269.04 11.32 o 3 8 0 4.99 9.26 4.58 o 4 8 0 21.40 25.83 5.22 o 5 8 0 1.35 14.44 10.09 o 6 8 0 9.21 46.89 9.80 o -10 9 0 348.61 339.42 28.85 o -8 9 0 228.05 213.67 19.49 o -7 9 0 487.43 457.78 28.92 o -6 9 0 526.65 538.22 31.51 o -5 9 0 616.22 554.79 22.73 o -4 9 0 975.77 1106.54 38.83 o -3 9 0 625.22 856.57 31.55 o -2 9 0 1542.96 1516.34 50.79 o -1 9 0 1152.74 1188.61 41.27 o 0 9 0 163.09 196.81 10.25 o 1 9 0 34.92 33.03 6.18 o 2 9 0 284.64 278.27 12.71 o 3 9 0 736.82 711.54 23.68 o 4 9 0 290.20 308.18 27.65 o 5 9 0 137.05 107.13 18.62 o -10 10 0 286.75 298.92 27.26 o -9 10 0 301.70 335.31 25.70 o -8 10 0 363.79 391.61 27.42 o -7 10 0 378.85 343.44 25.26 o -6 10 0 440.54 398.47 19.13 o -5 10 0 335.27 303.58 15.97 o -4 10 0 317.88 278.07 15.32 o -3 10 0 1256.02 1213.88 42.81 o -2 10 0 712.79 710.02 28.10 o -1 10 0 850.46 875.56 33.04 o 0 10 0 1235.81 1189.56 35.32 o 1 10 0 523.54 516.73 18.99 o 2 10 0 329.95 365.49 15.44 o 3 10 0 312.31 359.79 18.60 o 4 10 0 203.08 205.37 24.33 o -9 11 0 47.27 45.22 12.45 o -8 11 0 55.60 82.60 14.18 o -7 11 0 13.95 36.62 11.29 o -6 11 0 0.36 33.17 7.38 o -5 11 0 29.92 34.89 7.30 o -4 11 0 0.04 49.73 7.87 o -3 11 0 62.17 175.52 17.36 o -2 11 0 35.02 55.51 9.66 o -1 11 0 60.79 61.94 8.89 o 0 11 0 120.85 151.61 21.75 o 1 11 0 43.22 49.34 6.89 o 2 11 0 23.32 22.81 5.88 o 3 11 0 0.33 8.23 9.26 o -9 12 0 53.73 54.74 13.78 o -8 12 0 49.35 37.28 12.55 o -7 12 0 52.03 28.96 8.68 o -6 12 0 183.80 189.38 20.70 o -5 12 0 236.68 238.76 15.39 o -4 12 0 564.72 591.08 35.32 o -3 12 0 575.70 497.73 23.57 o -2 12 0 376.04 377.39 46.54 o -1 12 0 180.84 157.03 23.06 o 0 12 0 47.68 53.48 8.68 o 1 12 0 19.29 16.95 6.03 o 2 12 0 68.07 71.08 8.53 o -8 13 0 172.03 200.75 22.67 o -7 13 0 193.97 218.24 26.19 o -6 13 0 178.25 191.09 15.09 o -5 13 0 182.32 177.58 14.62 o -4 13 0 319.19 304.20 18.39 o -3 13 0 254.83 238.95 16.42 o -2 13 0 155.15 128.12 13.99 o -1 13 0 215.98 224.56 15.98 o 0 13 0 124.22 124.41 12.80 o 1 13 0 170.33 188.01 25.30 o -6 14 0 36.02 42.32 9.47 o -5 14 0 17.47 11.14 7.20 o -4 14 0 25.11 32.51 8.83 o -3 14 0 34.85 27.23 12.80 o -2 14 0 1.97 1.55 6.80 o 1 -14 1 125.89 137.64 13.75 o 2 -14 1 126.09 164.29 21.31 o 3 -14 1 99.58 110.38 12.33 o 4 -14 1 7.35 7.68 7.33 o 5 -14 1 17.34 17.28 8.66 o 6 -14 1 55.21 62.12 10.67 o -1 -13 1 24.37 25.87 8.52 o 0 -13 1 7.54 9.77 6.94 o 1 -13 1 34.12 38.12 8.61 o 2 -13 1 54.10 42.34 8.60 o 3 -13 1 32.90 42.53 8.87 o 4 -13 1 1.84 1.63 5.90 o 5 -13 1 10.62 34.73 8.35 o 6 -13 1 0.13 17.99 7.75 o 7 -13 1 6.38 3.37 6.72 o 8 -13 1 36.24 48.27 13.94 o -2 -12 1 153.38 134.02 10.63 o -1 -12 1 245.11 274.51 16.98 o 0 -12 1 259.94 275.53 16.81 o 1 -12 1 323.44 289.83 17.09 o 2 -12 1 432.17 449.17 28.90 o 3 -12 1 498.61 515.36 24.19 o 4 -12 1 295.64 284.26 16.74 o 5 -12 1 295.84 275.88 16.58 o 6 -12 1 335.47 329.74 18.46 o 7 -12 1 113.46 133.09 17.76 o 8 -12 1 166.09 184.75 20.88 o 9 -12 1 167.98 146.67 19.22 o -4 -11 1 79.85 49.50 13.91 o -3 -11 1 229.29 210.36 21.69 o -2 -11 1 73.71 69.29 7.97 o -1 -11 1 54.68 36.57 11.64 o 0 -11 1 120.85 111.30 10.85 o 1 -11 1 267.00 248.93 15.03 o 2 -11 1 491.09 564.91 40.62 o 3 -11 1 334.94 386.56 19.31 o 4 -11 1 245.11 246.65 14.64 o 5 -11 1 355.39 338.78 17.81 o 6 -11 1 238.65 271.69 20.60 o 7 -11 1 107.78 107.89 10.75 o 8 -11 1 103.91 122.27 16.77 o -5 -10 1 17.30 21.58 13.08 o -4 -10 1 28.35 92.82 16.67 o -3 -10 1 4.96 29.70 5.68 o -2 -10 1 97.12 102.06 14.62 o -1 -10 1 1.63 -4.01 3.94 o 0 -10 1 179.23 189.23 25.51 o 1 -10 1 653.74 695.15 27.97 o 2 -10 1 92.52 91.11 10.86 o 3 -10 1 51.85 68.30 8.24 o 4 -10 1 13.88 8.93 7.65 o 5 -10 1 12.83 8.05 6.16 o 6 -10 1 51.69 49.10 11.35 o 7 -10 1 4.67 -0.55 4.95 o 8 -10 1 49.64 64.07 12.45 o 10 -10 1 7.72 0.40 9.36 o -6 -9 1 216.48 236.54 26.26 o -5 -9 1 328.67 337.66 29.45 o -4 -9 1 657.92 607.34 21.42 o -3 -9 1 747.11 699.86 23.40 o -2 -9 1 585.51 596.66 20.52 o -1 -9 1 1025.30 940.86 28.58 o 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