#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018455.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_2018455_Fobs loop_ _publ_author_name 'Ye, Fei' 'Reuter, Hans' _publ_section_title ; Dibromodiphenylstannane: isolated centrosymmetric dimers as a new structure motif for the intermolecular association of diorganotin(IV) dihalides ; _journal_coeditor_code FG3245 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m104 _journal_page_last m108 _journal_volume 68 _journal_year 2012 _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 99.713 _cell_angle_gamma 90.000 _cell_length_a 8.9553 _cell_length_b 8.7468 _cell_length_c 17.0671 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fg3245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HR239_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.08 _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 1372.51 1450.68 13.70 o 3 0 0 161.49 184.01 4.55 o 4 0 0 5.61 14.56 4.83 o 5 0 0 249.65 273.80 7.34 o 6 0 0 16233.61 16295.45 150.84 o 7 0 0 1741.53 1710.00 24.63 o 8 0 0 16685.66 16694.01 271.85 o 9 0 0 2631.39 2552.31 76.55 o 10 0 0 665.05 736.70 43.55 o 11 0 0 22.37 29.04 62.54 o 1 1 0 26869.84 27369.66 157.02 o 2 1 0 14901.61 15187.30 80.26 o 3 1 0 4188.70 4403.57 25.55 o 4 1 0 371.82 395.15 5.41 o 5 1 0 541.68 566.52 7.32 o 6 1 0 3558.77 3518.82 23.99 o 7 1 0 23473.21 23510.58 145.33 o 8 1 0 9591.11 9455.95 113.39 o 9 1 0 425.04 473.89 22.73 o 10 1 0 1967.44 1887.00 54.77 o 11 1 0 1109.77 1064.19 55.75 o 0 2 0 26707.02 27037.77 372.98 o 1 2 0 44267.39 45804.95 252.52 o 2 2 0 4284.92 4569.69 25.86 o 3 2 0 24787.56 25856.20 140.43 o 4 2 0 0.32 -2.46 3.23 o 5 2 0 16880.87 16913.90 94.76 o 6 2 0 1173.80 1140.91 11.10 o 7 2 0 138.39 148.18 7.17 o 8 2 0 245.58 246.71 13.22 o 9 2 0 4365.55 4462.79 93.60 o 10 2 0 1535.23 1610.56 76.24 o 11 2 0 465.15 539.81 44.79 o 1 3 0 261.03 296.85 3.65 o 2 3 0 20689.86 21555.27 117.31 o 3 3 0 2163.68 2190.52 14.14 o 4 3 0 6787.71 6526.87 37.47 o 5 3 0 722.55 767.32 8.11 o 6 3 0 5334.70 5347.63 35.02 o 7 3 0 170.28 178.85 7.98 o 8 3 0 1178.42 1167.18 25.41 o 9 3 0 710.10 698.46 29.53 o 10 3 0 1357.22 1493.80 65.96 o 11 3 0 639.48 642.57 80.38 o 0 4 0 1276.75 1282.08 16.73 o 1 4 0 456.05 470.93 7.54 o 2 4 0 1087.90 1045.31 9.29 o 3 4 0 189.88 194.54 3.97 o 4 4 0 46.37 54.94 3.99 o 5 4 0 64.53 69.47 4.55 o 6 4 0 880.91 865.61 11.29 o 7 4 0 296.66 240.82 9.91 o 8 4 0 227.23 221.33 16.40 o 9 4 0 58.66 73.32 25.31 o 10 4 0 1.37 -23.65 32.33 o 1 5 0 4150.47 4191.22 44.14 o 2 5 0 6519.76 6338.49 51.73 o 3 5 0 1533.78 1435.85 12.55 o 4 5 0 2435.49 2422.27 19.37 o 5 5 0 907.08 892.21 11.62 o 6 5 0 5698.29 5517.60 45.85 o 7 5 0 61.44 61.47 9.69 o 8 5 0 127.93 118.89 14.22 o 9 5 0 662.57 643.23 26.19 o 10 5 0 518.95 490.75 32.79 o 0 6 0 4418.48 4427.16 78.08 o 1 6 0 7610.28 7558.53 77.39 o 2 6 0 1341.70 1331.12 16.42 o 3 6 0 3490.66 3416.63 26.75 o 4 6 0 88.80 74.06 6.00 o 5 6 0 1623.71 1630.20 17.13 o 6 6 0 7.41 -8.86 7.36 o 7 6 0 159.18 172.69 10.74 o 8 6 0 288.31 262.48 16.24 o 9 6 0 1568.18 1646.09 39.78 o 1 7 0 13432.73 13261.76 132.53 o 2 7 0 1465.42 1425.92 17.78 o 3 7 0 46.02 36.62 6.04 o 4 7 0 434.18 407.61 10.54 o 5 7 0 139.20 117.38 8.18 o 6 7 0 465.37 470.23 14.14 o 7 7 0 7254.31 7252.44 95.29 o 8 7 0 1725.37 1757.02 33.80 o 9 7 0 365.23 380.77 21.50 o 0 8 0 25643.37 25861.10 874.48 o 1 8 0 1510.57 1463.46 24.74 o 2 8 0 1533.22 1476.43 22.64 o 3 8 0 177.97 161.44 8.78 o 4 8 0 204.03 173.01 9.76 o 5 8 0 18.57 9.27 7.87 o 6 8 0 3405.33 3565.17 42.65 o 7 8 0 463.52 496.96 19.43 o 8 8 0 4726.65 4829.06 108.38 o 1 9 0 3433.60 3469.61 57.07 o 2 9 0 5127.56 5119.40 103.88 o 3 9 0 131.67 140.10 9.17 o 4 9 0 1529.19 1544.62 23.93 o 5 9 0 291.33 283.24 14.06 o 6 9 0 851.40 835.14 22.71 o 7 9 0 2286.93 2337.83 43.61 o 0 10 0 1004.32 1056.33 44.79 o 1 10 0 1180.60 1239.79 33.15 o 2 10 0 255.56 283.57 23.57 o 3 10 0 4624.56 4673.65 90.37 o 4 10 0 370.92 341.56 14.39 o 5 10 0 2887.90 3001.68 43.06 o 1 11 0 555.67 495.85 41.32 o 2 11 0 1789.97 1885.02 71.26 o 3 11 0 35.23 31.90 16.92 o -11 1 1 91.77 85.32 35.28 o -10 1 1 3195.73 3251.15 84.82 o -9 1 1 106.15 103.16 19.07 o -8 1 1 44.10 43.43 12.00 o -7 1 1 1680.77 1629.59 15.75 o -6 1 1 553.01 576.77 7.62 o -5 1 1 4875.00 4846.94 29.74 o -4 1 1 7660.56 7634.92 44.26 o -3 1 1 6488.80 6549.65 36.64 o -2 1 1 16855.62 17178.01 90.67 o 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36.40 34.83 22.07 o 10 2 1 541.98 588.51 42.63 o 11 2 1 0.32 -0.45 39.46 o -11 3 1 19.35 -22.33 35.71 o -10 3 1 1319.26 1388.66 63.56 o -9 3 1 7973.28 7830.35 117.73 o -8 3 1 5377.33 5343.89 63.38 o -7 3 1 1306.77 1281.22 15.62 o -6 3 1 2893.34 2921.98 21.05 o -5 3 1 765.23 738.01 8.02 o -4 3 1 1912.09 1895.92 13.05 o -3 3 1 7640.17 8159.95 46.76 o -2 3 1 384.71 555.48 10.66 o -1 3 1 32023.63 32995.39 208.80 o 0 3 1 61998.23 61242.32 509.75 o 1 3 1 2408.59 2455.01 16.68 o 2 3 1 747.67 762.37 8.31 o 3 3 1 1784.08 1733.33 12.10 o 4 3 1 2926.53 2967.94 18.43 o 5 3 1 8794.16 8953.35 51.48 o 6 3 1 8372.05 8454.61 53.75 o 7 3 1 2.47 13.56 6.84 o 8 3 1 9449.98 9502.14 114.77 o 9 3 1 3207.50 3117.08 63.55 o 10 3 1 6.01 19.16 31.73 o 11 3 1 53.59 26.61 43.03 o -11 4 1 1060.96 1014.14 57.42 o -10 4 1 1941.15 1792.03 60.93 o -9 4 1 245.39 232.18 24.13 o -8 4 1 9521.96 9274.09 101.91 o -7 4 1 8416.40 8360.98 69.06 o -6 4 1 1946.70 1946.40 17.43 o -5 4 1 1249.65 1310.91 12.19 o -4 4 1 3873.04 3847.90 26.86 o -3 4 1 1098.78 1076.67 9.61 o -2 4 1 32356.37 32627.61 207.67 o -1 4 1 49602.59 50121.62 374.99 o 0 4 1 3477.80 3562.54 38.64 o 1 4 1 41118.81 42772.14 318.86 o 2 4 1 167.49 242.08 5.08 o 3 4 1 263.29 256.87 4.66 o 4 4 1 170.96 172.15 4.88 o 5 4 1 1096.06 1154.81 11.61 o 6 4 1 8450.58 8635.93 57.46 o 7 4 1 24084.17 24052.96 186.28 o 8 4 1 2114.41 2055.84 38.41 o 9 4 1 1539.38 1504.50 46.16 o 10 4 1 16.00 -35.15 27.26 o -10 5 1 1913.47 1953.46 101.76 o -9 5 1 4455.25 4518.41 74.92 o -8 5 1 3776.04 3757.23 51.01 o -7 5 1 1082.98 1065.67 18.83 o -6 5 1 2731.32 2766.30 25.39 o -5 5 1 9.28 3.15 5.42 o -4 5 1 4490.38 4410.10 33.84 o -3 5 1 5512.52 5434.35 41.09 o -2 5 1 399.60 439.09 7.47 o -1 5 1 21188.99 21118.22 208.30 o 0 5 1 34605.71 34976.18 393.07 o 1 5 1 1309.54 1248.67 15.01 o 2 5 1 555.32 521.48 9.38 o 3 5 1 1519.23 1597.67 13.54 o 4 5 1 2172.33 2107.84 17.77 o 5 5 1 9258.55 9214.48 67.42 o 6 5 1 7458.93 7338.30 59.06 o 7 5 1 82.65 97.07 9.58 o 8 5 1 4710.17 4542.90 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