#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201680.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_2201680_Fobs loop_ _publ_author_name 'Hans, Karm' 'Parvez, Masood' 'Ahmad, Fiaz' 'Ali, Saqib' 'Mazhar, Muhammad' 'Munir, Arshad' _publ_section_title ; Di-n-butylbis(2',4'-difluoro-4-hydroxybiphenyl-3-carboxylato-O,O')tin(IV) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m441 _journal_page_last m443 _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 98.092 _cell_angle_gamma 90.000 _cell_length_a 10.3676 _cell_length_b 9.2278 _cell_length_c 33.3643 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7722 _[local]_cod_data_source_file ww6028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.98 _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 37271.26 31586.10 2154.64 o 3 0 0 5562.64 5046.20 123.73 o 4 0 0 21352.72 22000.25 561.95 o 5 0 0 282.00 339.04 12.49 o 6 0 0 9648.96 8757.07 248.18 o 7 0 0 2180.48 2217.65 89.28 o 8 0 0 12720.38 12113.11 583.77 o 9 0 0 2492.97 2474.58 124.45 o 10 0 0 29.37 52.97 23.11 o 11 0 0 2889.83 2964.05 214.44 o 12 0 0 1257.46 1395.47 96.17 o 13 0 0 427.72 503.10 57.85 o 3 1 0 4535.84 5470.19 101.00 o 4 1 0 34510.88 32589.35 1047.00 o 5 1 0 4606.19 4403.36 81.76 o 6 1 0 269.93 246.60 10.96 o 7 1 0 3320.62 3558.13 94.24 o 8 1 0 4134.17 4068.44 134.18 o 9 1 0 6317.34 6399.13 199.56 o 10 1 0 865.01 946.08 41.11 o 11 1 0 41.07 80.07 25.34 o 12 1 0 526.29 473.50 39.04 o 13 1 0 780.64 710.59 47.70 o 0 2 0 7881.64 7114.84 254.92 o 1 2 0 33306.28 35227.07 1806.13 o 2 2 0 788.95 837.30 24.26 o 3 2 0 195.59 211.14 7.00 o 4 2 0 1209.42 1213.93 25.15 o 5 2 0 7141.59 7564.93 137.39 o 6 2 0 4368.07 4367.38 94.98 o 7 2 0 10.60 1.07 8.62 o 8 2 0 748.06 737.98 25.49 o 9 2 0 141.82 130.31 25.26 o 10 2 0 7.21 41.55 19.77 o 11 2 0 279.70 262.34 30.09 o 12 2 0 199.43 223.88 36.46 o 13 2 0 100.66 123.16 51.24 o 1 3 0 751.66 1008.28 22.93 o 2 3 0 119.48 165.75 6.78 o 3 3 0 137.74 153.34 11.84 o 4 3 0 83.82 154.07 5.62 o 5 3 0 4250.82 4795.51 98.36 o 6 3 0 53.03 67.22 6.13 o 7 3 0 994.68 965.14 42.34 o 8 3 0 795.29 794.48 57.70 o 9 3 0 139.93 206.38 20.68 o 10 3 0 34.57 15.28 23.76 o 11 3 0 85.98 94.71 34.74 o 12 3 0 23.96 47.51 43.35 o 0 4 0 1110.13 1145.00 51.46 o 1 4 0 5276.44 5753.73 121.53 o 2 4 0 1252.89 1052.53 24.17 o 3 4 0 1371.85 1211.30 25.33 o 4 4 0 36.92 111.82 7.62 o 5 4 0 2047.65 1891.18 38.38 o 6 4 0 1219.25 1128.03 27.74 o 7 4 0 551.96 555.83 15.14 o 8 4 0 1120.69 1125.80 30.70 o 9 4 0 957.18 1041.60 38.77 o 10 4 0 16.84 74.64 34.74 o 11 4 0 314.66 339.04 69.76 o 12 4 0 25.18 34.45 47.65 o 1 5 0 4918.97 4222.70 98.25 o 2 5 0 15511.11 15231.85 329.86 o 3 5 0 241.90 354.54 15.41 o 4 5 0 4617.08 4496.88 116.84 o 5 5 0 2233.75 2309.46 53.90 o 6 5 0 963.19 1160.07 59.42 o 7 5 0 6628.05 6715.54 266.98 o 8 5 0 52.65 68.90 28.85 o 9 5 0 437.88 432.62 45.64 o 10 5 0 1296.31 1196.53 78.66 o 11 5 0 33.53 18.66 37.32 o 12 5 0 220.78 145.12 60.29 o 0 6 0 3971.98 3931.49 110.23 o 1 6 0 2900.59 2656.54 63.34 o 2 6 0 5512.05 5203.80 115.57 o 3 6 0 9404.34 8633.10 330.57 o 4 6 0 575.80 597.12 27.85 o 5 6 0 4869.30 4822.49 113.69 o 6 6 0 3924.02 3624.17 159.61 o 7 6 0 15.78 58.56 30.14 o 8 6 0 1005.51 1230.83 66.46 o 9 6 0 699.74 807.40 68.90 o 10 6 0 425.77 389.56 52.39 o 11 6 0 821.79 873.28 78.37 o 1 7 0 5080.80 4723.56 148.85 o 2 7 0 3011.52 3116.76 84.26 o 3 7 0 1529.20 1479.54 66.96 o 4 7 0 377.48 415.54 18.47 o 5 7 0 1046.04 1040.62 47.87 o 6 7 0 118.97 126.60 28.99 o 7 7 0 2274.77 2235.59 154.02 o 8 7 0 49.50 35.88 33.16 o 9 7 0 217.61 240.14 49.38 o 10 7 0 1216.77 1333.89 110.67 o 0 8 0 408.27 415.24 41.41 o 1 8 0 184.69 313.26 20.19 o 2 8 0 53.33 70.84 17.37 o 3 8 0 493.64 511.48 59.86 o 4 8 0 356.49 497.36 28.04 o 5 8 0 190.20 235.40 21.06 o 6 8 0 1315.60 1328.29 74.50 o 7 8 0 49.54 136.22 41.63 o 8 8 0 265.08 280.47 51.96 o 9 8 0 108.80 126.14 33.65 o 1 9 0 105.16 118.77 30.86 o 2 9 0 1.02 71.08 27.99 o 3 9 0 59.86 424.91 47.25 o 4 9 0 42.45 34.25 18.69 o 5 9 0 862.43 912.21 65.37 o 6 9 0 189.63 294.58 40.54 o 7 9 0 1.72 -38.57 72.41 o 8 9 0 0.44 27.47 87.56 o 1 10 0 0.66 223.92 69.18 o 2 10 0 158.31 209.27 39.11 o 3 10 0 381.13 302.14 30.32 o 4 10 0 11.94 89.30 43.28 o 5 10 0 903.10 890.80 71.19 o 6 10 0 74.46 34.71 70.41 o 1 11 0 358.43 434.20 71.05 o 2 11 0 28.67 84.69 44.64 o 3 11 0 64.12 24.26 47.37 o 5 11 0 46.03 82.00 53.54 o -13 1 1 55.02 61.70 32.44 o -12 1 1 168.27 171.53 28.33 o -11 1 1 125.16 137.57 22.62 o -10 1 1 37.46 38.61 19.28 o -9 1 1 95.59 120.19 27.85 o -8 1 1 3124.78 2982.74 106.08 o -7 1 1 13.01 32.38 10.06 o -6 1 1 4522.09 4308.99 91.25 o -5 1 1 125.23 113.59 9.55 o -4 1 1 422.66 391.13 10.61 o -3 1 1 20016.85 20299.70 416.54 o -1 1 1 21.41 2.39 2.81 o 2 1 1 9.60 25.15 2.02 o 3 1 1 16273.12 16906.32 358.34 o 4 1 1 1619.88 1570.43 29.74 o 5 1 1 1313.68 1176.98 23.70 o 6 1 1 842.54 864.38 22.44 o 7 1 1 95.58 104.51 13.49 o 8 1 1 3496.49 3362.57 96.31 o 9 1 1 771.64 821.55 36.96 o 10 1 1 480.91 528.05 40.05 o 11 1 1 166.57 166.77 21.70 o 12 1 1 12.07 7.60 25.14 o 13 1 1 72.71 76.94 32.84 o -13 2 1 461.94 496.21 62.44 o -12 2 1 226.99 194.74 33.45 o -11 2 1 31.51 61.85 20.68 o -10 2 1 2956.78 3025.23 110.45 o -9 2 1 26.72 33.85 11.07 o -8 2 1 2281.93 2442.77 81.05 o -7 2 1 6111.71 6020.24 164.18 o -6 2 1 4669.84 4900.74 98.92 o -5 2 1 5248.24 5054.39 91.45 o -4 2 1 7080.63 6585.27 123.86 o -3 2 1 143.31 143.76 10.98 o -2 2 1 27934.72 27925.45 841.62 o -1 2 1 67.87 87.01 7.03 o 0 2 1 148.42 147.18 5.51 o 2 2 1 6767.26 6676.16 129.04 o 3 2 1 11284.75 10834.24 214.21 o 4 2 1 9468.48 9715.29 181.68 o 5 2 1 228.41 234.59 8.55 o 6 2 1 1259.21 1103.44 26.53 o 7 2 1 4305.66 4210.08 137.32 o 8 2 1 1496.67 1534.57 55.57 o 9 2 1 2157.64 2187.61 140.16 o 10 2 1 791.39 803.12 40.71 o 11 2 1 110.84 131.66 61.86 o 12 2 1 1231.18 1165.64 74.43 o 13 2 1 266.43 294.54 78.08 o -12 3 1 1282.32 1212.32 100.19 o -11 3 1 747.33 628.73 42.93 o -10 3 1 168.35 200.79 28.21 o -9 3 1 2041.21 2014.28 81.66 o -8 3 1 8487.88 8164.69 308.17 o -7 3 1 879.09 760.67 28.06 o -6 3 1 2129.95 2164.22 50.71 o -5 3 1 564.73 474.53 16.51 o -4 3 1 53.54 114.29 17.94 o -3 3 1 8176.87 7690.73 175.50 o -2 3 1 9.95 8.61 5.74 o 0 3 1 21.57 40.48 5.41 o 1 3 1 3220.17 3173.65 72.29 o 2 3 1 8170.48 7851.31 258.67 o 3 3 1 9479.98 9287.81 174.65 o 4 3 1 332.38 299.71 8.17 o 5 3 1 15104.84 15112.73 325.97 o 6 3 1 4122.96 4097.75 81.46 o 7 3 1 2758.90 2751.36 62.98 o 8 3 1 3637.51 3462.49 131.84 o 9 3 1 1630.81 1793.62 61.14 o 10 3 1 2258.66 2206.67 80.05 o 11 3 1 1342.77 1320.49 65.35 o 12 3 1 17.19 -17.37 43.20 o -12 4 1 8.57 5.74 51.53 o -11 4 1 52.71 14.35 53.11 o -10 4 1 2312.66 2307.00 92.22 o -9 4 1 57.28 60.43 15.01 o -8 4 1 1840.95 1911.85 55.05 o -7 4 1 3188.04 3103.23 72.64 o -6 4 1 3.20 15.89 8.54 o -5 4 1 7039.32 6480.52 128.95 o -4 4 1 4407.40 4472.29 84.58 o -3 4 1 678.62 813.55 21.21 o -2 4 1 20516.29 19937.71 470.01 o -1 4 1 10555.11 10624.19 256.17 o 0 4 1 5252.87 4759.72 109.45 o 1 4 1 21004.31 19716.09 419.47 o 2 4 1 101.16 210.06 9.52 o 3 4 1 265.58 331.89 14.51 o 4 4 1 8172.51 7614.55 169.44 o 5 4 1 128.65 126.60 16.22 o 6 4 1 3477.90 3444.03 124.45 o 7 4 1 10352.46 9524.85 414.11 o 8 4 1 291.43 397.17 28.71 o 9 4 1 1507.49 1714.70 91.00 o 10 4 1 247.71 295.83 43.06 o 11 4 1 39.27 48.66 50.24 o 12 4 1 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