#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206343.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_2206343_Fobs loop_ _publ_author_name 'Tian, Lai-Jin' 'Yu, Feng-Yang' 'Sun, Yu-Xi' 'Zhang, Bo' _publ_section_title ; (3,5-Dinitrobenzoato)tris(2-methyl-2-phenylpropyl)tin(IV) ; _journal_coeditor_code BH6016 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1537 _journal_page_last m1538 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.430 _cell_angle_gamma 90.000 _cell_length_a 9.9262 _cell_length_b 22.5490 _cell_length_c 15.8900 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bh6016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1423.62 1127.26 20.28 o 4 0 0 26601.17 29161.10 271.27 o 6 0 0 12049.19 12328.27 187.65 o 8 0 0 3941.97 3829.67 73.39 o 10 0 0 2439.39 2483.21 82.02 o 12 0 0 809.49 871.92 69.60 o 1 1 0 3413.48 3467.57 26.57 o 2 1 0 3445.15 3616.07 43.57 o 3 1 0 2.33 14.41 2.34 o 4 1 0 766.21 791.02 15.61 o 5 1 0 0.94 12.09 4.56 o 6 1 0 124.49 141.19 10.95 o 7 1 0 55.85 70.41 12.99 o 8 1 0 206.41 235.68 14.60 o 9 1 0 463.71 488.84 23.98 o 10 1 0 140.66 152.83 20.10 o 11 1 0 10.64 35.81 14.95 o 12 1 0 1.61 8.84 36.57 o 0 2 0 3022.78 3428.61 44.94 o 1 2 0 104427.91 103219.09 1977.03 o 2 2 0 20.29 11.18 3.67 o 3 2 0 23283.00 25575.79 166.55 o 4 2 0 89.60 90.57 6.30 o 5 2 0 33668.67 35864.43 236.69 o 6 2 0 331.13 305.47 12.96 o 7 2 0 7589.97 7734.96 86.19 o 8 2 0 209.20 242.55 14.31 o 9 2 0 2291.58 2297.25 51.67 o 10 2 0 16.34 32.95 10.51 o 11 2 0 2580.93 2416.78 69.03 o 12 2 0 82.75 95.67 24.45 o 1 3 0 13216.73 14634.92 105.15 o 2 3 0 15422.17 17051.29 124.01 o 3 3 0 6142.72 7042.00 56.78 o 4 3 0 4.02 11.55 3.04 o 5 3 0 60.27 85.07 7.45 o 6 3 0 741.51 759.37 19.06 o 7 3 0 200.35 215.28 13.07 o 8 3 0 493.95 469.62 17.26 o 9 3 0 57.89 73.33 10.01 o 10 3 0 152.77 189.58 31.50 o 11 3 0 122.88 123.97 16.77 o 12 3 0 0.15 22.43 12.83 o 0 4 0 41849.42 45391.73 394.91 o 1 4 0 452.81 372.42 8.75 o 2 4 0 67103.22 73610.12 452.97 o 3 4 0 1174.26 1084.16 16.91 o 4 4 0 30795.80 33589.65 219.31 o 5 4 0 441.35 378.91 12.33 o 6 4 0 11865.28 12115.71 101.11 o 7 4 0 825.01 753.15 20.18 o 8 4 0 2560.79 2560.67 46.24 o 9 4 0 163.32 177.97 17.36 o 10 4 0 1970.51 1909.19 97.55 o 11 4 0 91.57 84.04 18.59 o 12 4 0 893.72 1026.72 83.50 o 1 5 0 8892.72 10431.36 74.02 o 2 5 0 3163.70 3430.05 31.97 o 3 5 0 4522.93 5206.54 46.28 o 4 5 0 2255.57 2389.68 30.12 o 5 5 0 0.31 10.65 3.51 o 6 5 0 7.57 7.42 6.15 o 7 5 0 126.85 138.31 10.71 o 8 5 0 1180.32 1137.84 30.00 o 9 5 0 490.29 435.55 22.95 o 10 5 0 46.56 88.46 15.70 o 11 5 0 16.24 24.79 11.43 o 12 5 0 13.01 47.00 18.55 o 0 6 0 172.74 226.43 9.76 o 1 6 0 122111.05 127396.53 969.85 o 2 6 0 10442.55 10683.33 85.38 o 3 6 0 15323.58 16500.01 115.98 o 4 6 0 2160.26 1948.78 26.74 o 5 6 0 6913.21 7004.67 65.36 o 6 6 0 1633.26 1564.32 27.98 o 7 6 0 3770.31 3790.57 49.38 o 8 6 0 1527.30 1490.76 40.31 o 9 6 0 2065.16 2003.37 49.61 o 10 6 0 134.52 152.38 19.34 o 11 6 0 1131.29 1100.97 58.33 o 12 6 0 168.09 181.62 29.31 o 1 7 0 43231.96 47488.57 295.79 o 2 7 0 964.23 1012.17 15.13 o 3 7 0 345.71 343.03 9.34 o 4 7 0 106.04 121.77 7.17 o 5 7 0 243.66 302.79 11.29 o 6 7 0 0.03 12.93 4.62 o 7 7 0 656.88 580.46 20.86 o 8 7 0 1369.16 1340.25 38.75 o 9 7 0 18.31 45.57 9.92 o 10 7 0 6.91 7.39 11.20 o 11 7 0 32.32 65.16 15.33 o 12 7 0 1.00 25.36 19.14 o 0 8 0 20468.63 21831.76 205.86 o 1 8 0 4659.20 4578.74 42.24 o 2 8 0 11748.42 11987.54 89.60 o 3 8 0 2704.19 2557.03 29.46 o 4 8 0 10705.01 11264.77 89.69 o 5 8 0 5129.49 4889.96 51.84 o 6 8 0 7023.26 7211.71 110.14 o 7 8 0 3943.34 3731.46 56.66 o 8 8 0 5201.04 5076.24 81.92 o 9 8 0 406.60 389.30 25.16 o 10 8 0 971.86 986.13 60.89 o 11 8 0 482.42 541.06 45.73 o 12 8 0 422.27 488.44 92.15 o 1 9 0 161.79 141.55 7.46 o 2 9 0 3160.65 3241.34 34.55 o 3 9 0 1343.54 1392.66 26.59 o 4 9 0 1904.50 2082.25 28.03 o 5 9 0 1016.90 1040.63 25.96 o 6 9 0 582.01 559.73 19.93 o 7 9 0 73.01 110.76 13.87 o 8 9 0 52.12 95.56 13.75 o 9 9 0 91.99 117.94 18.73 o 10 9 0 7.76 21.70 8.73 o 11 9 0 31.04 56.11 18.14 o 12 9 0 36.01 45.34 21.93 o 0 10 0 29600.48 30588.57 402.93 o 1 10 0 14887.67 15376.75 111.83 o 2 10 0 1698.03 1543.49 40.83 o 3 10 0 22920.68 23969.26 231.81 o 4 10 0 11325.37 11157.28 104.81 o 5 10 0 6051.42 6055.76 111.16 o 6 10 0 3065.69 2932.93 48.30 o 7 10 0 2658.30 2560.70 54.51 o 8 10 0 2124.43 1912.00 48.47 o 9 10 0 1550.89 1544.39 69.50 o 10 10 0 537.52 552.37 38.96 o 11 10 0 420.30 518.67 50.51 o 12 10 0 238.67 226.26 34.10 o 1 11 0 1302.16 1371.26 22.41 o 2 11 0 1075.96 1069.50 19.10 o 3 11 0 511.17 491.41 21.93 o 4 11 0 690.29 711.06 21.38 o 5 11 0 1705.57 1639.95 66.11 o 6 11 0 11.36 22.61 6.47 o 7 11 0 239.68 258.31 20.96 o 8 11 0 221.13 197.89 23.40 o 9 11 0 27.77 55.40 13.12 o 10 11 0 10.80 26.71 9.33 o 11 11 0 3.57 18.55 16.35 o 0 12 0 9607.42 9261.12 110.02 o 1 12 0 4214.58 3846.33 42.60 o 2 12 0 17910.99 18929.21 137.94 o 3 12 0 9284.34 8902.24 90.45 o 4 12 0 1334.84 1501.54 70.73 o 5 12 0 2748.89 2564.55 50.64 o 6 12 0 3972.52 3840.51 71.96 o 7 12 0 4425.34 4096.44 73.32 o 8 12 0 1901.05 1797.99 58.60 o 9 12 0 608.64 616.96 34.37 o 10 12 0 402.60 419.84 32.13 o 11 12 0 440.68 430.31 49.69 o 1 13 0 310.56 355.25 13.17 o 2 13 0 370.76 370.55 12.75 o 3 13 0 425.61 408.81 17.70 o 4 13 0 255.36 265.32 16.05 o 5 13 0 48.55 77.68 11.28 o 6 13 0 42.97 85.45 10.96 o 7 13 0 809.73 776.21 30.70 o 8 13 0 97.70 108.97 17.62 o 9 13 0 1.56 16.21 9.70 o 10 13 0 0.12 25.61 10.37 o 11 13 0 12.69 37.92 17.41 o 0 14 0 2918.19 2821.62 53.06 o 1 14 0 960.72 911.51 20.41 o 2 14 0 4081.56 3766.04 53.27 o 3 14 0 4669.59 4504.01 60.94 o 4 14 0 3646.99 3411.39 53.05 o 5 14 0 2823.33 2703.99 48.09 o 6 14 0 5401.74 5197.43 73.17 o 7 14 0 2996.09 2893.21 84.08 o 8 14 0 1058.90 1021.99 47.02 o 9 14 0 295.37 314.54 30.89 o 10 14 0 618.77 596.42 37.13 o 11 14 0 278.04 324.75 41.92 o 1 15 0 0.01 3.56 7.68 o 2 15 0 21.43 23.70 7.55 o 3 15 0 902.67 804.14 24.82 o 4 15 0 0.00 15.58 5.74 o 5 15 0 200.79 267.27 18.00 o 6 15 0 1076.77 1026.35 35.51 o 7 15 0 0.39 8.67 12.60 o 8 15 0 3.88 22.47 9.78 o 9 15 0 60.42 66.98 13.67 o 10 15 0 1.00 17.56 9.66 o 0 16 0 2281.69 2035.01 81.98 o 1 16 0 8924.08 8416.37 90.02 o 2 16 0 1768.68 1606.45 34.94 o 3 16 0 1427.66 1358.71 32.78 o 4 16 0 1090.05 1014.76 31.03 o 5 16 0 6341.70 5937.57 124.01 o 6 16 0 940.58 886.56 72.44 o 7 16 0 1512.61 1547.46 55.18 o 8 16 0 164.50 154.54 20.88 o 9 16 0 615.10 660.38 37.18 o 10 16 0 178.27 210.31 24.55 o 1 17 0 59.36 88.25 10.51 o 2 17 0 327.42 314.53 17.19 o 3 17 0 275.45 277.05 18.04 o 4 17 0 916.74 865.96 27.71 o 5 17 0 326.55 372.23 21.09 o 6 17 0 69.76 97.67 16.94 o 7 17 0 9.86 34.34 9.69 o 8 17 0 0.56 12.57 8.23 o 9 17 0 0.63 18.41 9.76 o 10 17 0 28.22 56.15 18.61 o 0 18 0 6719.42 6521.31 128.48 o 1 18 0 805.89 676.03 23.02 o 2 18 0 1734.14 1582.04 43.56 o 3 18 0 45.25 63.48 12.20 o 4 18 0 3745.10 3453.04 58.45 o 5 18 0 377.77 366.82 25.26 o 6 18 0 2680.36 2638.59 77.05 o 7 18 0 266.44 243.71 26.41 o 8 18 0 820.23 818.81 48.44 o 9 18 0 114.83 126.67 17.51 o 10 18 0 513.51 540.17 56.63 o 1 19 0 17.99 24.32 8.44 o 2 19 0 276.57 300.65 19.01 o 3 19 0 12.05 27.84 9.00 o 4 19 0 39.50 85.61 10.95 o 5 19 0 185.80 214.54 20.04 o 6 19 0 209.88 225.09 32.08 o 7 19 0 55.77 54.92 11.50 o 8 19 0 65.89 97.98 14.83 o 9 19 0 46.28 31.51 10.62 o 0 20 0 74.87 65.57 17.10 o 1 20 0 2708.65 2575.19 73.56 o 2 20 0 0.59 11.37 6.36 o 3 20 0 2061.41 2056.09 44.16 o 4 20 0 198.16 210.28 19.96 o 5 20 0 3450.49 3441.99 84.30 o 6 20 0 527.65 486.16 30.30 o 7 20 0 1352.81 1254.97 51.96 o 8 20 0 1.56 24.78 9.86 o 9 20 0 451.38 473.33 34.02 o 1 21 0 39.58 77.97 12.11 o 2 21 0 1.84 22.56 8.21 o 3 21 0 0.31 18.07 8.30 o 4 21 0 393.77 400.20 59.17 o 5 21 0 54.17 49.96 11.43 o 6 21 0 17.05 38.99 10.42 o 7 21 0 47.67 58.57 12.87 o 8 21 0 26.06 45.39 11.55 o 0 22 0 2630.63 2443.23 79.55 o 1 22 0 23.10 31.08 9.93 o 2 22 0 2575.52 2377.94 56.07 o 3 22 0 60.84 63.11 13.81 o 4 22 0 1375.95 1360.70 60.84 o 5 22 0 170.51 145.07 32.24 o 6 22 0 1597.03 1511.28 123.67 o 7 22 0 63.63 95.09 15.80 o 8 22 0 367.91 448.20 30.95 o 1 23 0 0.01 2.47 9.91 o 2 23 0 1.50 27.51 7.68 o 3 23 0 211.98 173.12 20.82 o 4 23 0 83.94 94.53 12.25 o 5 23 0 3.84 32.46 9.84 o 6 23 0 1.02 21.55 17.37 o 7 23 0 11.44 25.58 12.26 o 0 24 0 2.58 19.63 10.89 o 1 24 0 1302.13 1216.77 57.74 o 2 24 0 1.39 7.28 8.05 o 3 24 0 715.90 716.97 50.43 o 4 24 0 8.13 45.13 13.56 o 5 24 0 875.01 880.92 41.41 o 6 24 0 2.01 32.02 11.31 o 7 24 0 526.64 605.07 33.69 o 1 25 0 52.75 91.52 15.59 o 2 25 0 3.03 13.36 8.46 o 3 25 0 21.60 29.78 10.44 o 4 25 0 4.84 27.90 14.81 o 5 25 0 10.19 41.49 18.29 o 6 25 0 0.57 13.40 9.02 o 0 26 0 691.19 675.72 64.95 o 1 26 0 18.95 49.63 9.91 o 2 26 0 433.25 517.25 45.73 o 3 26 0 11.18 34.86 10.98 o 4 26 0 859.73 782.42 50.07 o 5 26 0 3.52 26.52 10.62 o 1 27 0 2.88 28.79 9.37 o 2 27 0 0.52 28.59 9.73 o 3 27 0 2.81 5.32 8.59 o 4 27 0 30.64 46.21 15.86 o 0 28 0 1.88 -9.83 15.34 o 1 28 0 384.56 429.60 31.09 o 2 28 0 76.18 123.23 18.00 o 3 28 0 418.36 466.75 40.15 o 1 29 0 4.97 29.00 39.06 o -11 0 1 1321.88 1302.72 60.83 o -9 0 1 11422.36 11380.24 195.41 o -7 0 1 4923.72 4849.97 79.61 o -5 0 1 30011.27 32928.97 309.21 o -3 0 1 9305.02 9783.28 106.52 o -1 0 1 35436.65 38579.54 591.02 o 1 0 1 46715.96 50219.89 563.82 o 3 0 1 17653.35 18546.58 176.91 o 5 0 1 25771.18 26528.36 256.99 o 7 0 1 1055.85 1017.36 41.79 o 9 0 1 4260.25 4172.14 100.82 o 11 0 1 2789.66 2628.35 123.08 o -12 1 1 65.53 65.43 15.60 o -11 1 1 327.55 392.54 33.29 o -10 1 1 11.63 24.97 8.17 o -9 1 1 98.52 118.28 17.91 o -8 1 1 645.64 656.55 26.39 o -7 1 1 31.24 53.60 7.13 o -6 1 1 977.06 1118.80 24.79 o -5 1 1 2868.14 2823.32 38.42 o -4 1 1 366.24 319.72 10.56 o -3 1 1 2014.98 2122.43 26.07 o -2 1 1 28.43 22.20 2.80 o -1 1 1 10822.62 11400.68 103.62 o 0 1 1 2950.50 2858.09 27.33 o 1 1 1 600.04 723.97 8.93 o 2 1 1 2282.76 2456.05 23.83 o 3 1 1 864.41 933.35 15.16 o 4 1 1 98.44 168.50 7.99 o 5 1 1 126.53 156.97 12.25 o 6 1 1 994.58 998.33 21.90 o 7 1 1 28.61 23.37 5.50 o 8 1 1 770.04 691.38 26.00 o 9 1 1 171.96 186.90 14.03 o 10 1 1 20.08 23.05 12.47 o 11 1 1 0.98 9.77 9.10 o -12 2 1 681.03 692.35 36.59 o -11 2 1 29.06 16.24 10.91 o -10 2 1 2578.14 2634.65 68.86 o -9 2 1 89.67 109.97 14.79 o -8 2 1 8597.61 8404.64 94.40 o -7 2 1 36.99 41.03 6.92 o -6 2 1 12578.61 13001.27 105.80 o -5 2 1 291.58 332.78 11.51 o -4 2 1 29708.70 31520.93 205.95 o -3 2 1 4345.22 4746.42 41.80 o -2 2 1 33668.46 36866.92 237.80 o -1 2 1 897.30 865.94 10.23 o 0 2 1 28877.64 31837.51 262.01 o 1 2 1 433.19 461.14 8.10 o 2 2 1 19806.61 21490.62 138.83 o 3 2 1 185.11 125.87 5.86 o 4 2 1 14134.31 14767.44 107.75 o 5 2 1 3432.69 3459.13 40.66 o 6 2 1 7655.27 7541.79 79.10 o 7 2 1 172.61 179.65 12.41 o 8 2 1 3923.40 3768.97 73.24 o 9 2 1 41.41 47.10 8.77 o 10 2 1 2846.67 2685.35 68.82 o 11 2 1 30.57 54.66 23.46 o 12 2 1 573.54 650.14 58.46 o -12 3 1 87.27 156.31 41.94 o -11 3 1 0.53 -3.08 9.90 o -10 3 1 568.82 521.45 30.43 o -9 3 1 361.63 399.48 23.25 o -8 3 1 129.74 141.95 13.48 o -7 3 1 789.43 758.85 20.21 o -6 3 1 1166.20 1084.16 26.77 o -5 3 1 1547.73 1617.22 25.64 o -4 3 1 2583.71 2692.14 31.59 o -3 3 1 484.32 593.88 11.78 o -2 3 1 3652.64 4133.08 35.04 o -1 3 1 1590.74 1633.24 18.02 o 0 3 1 438.45 605.30 9.02 o 1 3 1 104.06 138.06 7.67 o 2 3 1 266.52 305.05 9.68 o 3 3 1 1634.05 1929.36 23.63 o 4 3 1 2.18 18.99 3.53 o 5 3 1 1.20 20.52 4.57 o 6 3 1 33.26 70.30 7.74 o 7 3 1 72.06 92.11 9.19 o 8 3 1 195.23 200.15 13.76 o 9 3 1 84.18 100.89 14.67 o 10 3 1 5.34 21.88 10.54 o 11 3 1 0.08 35.63 19.79 o 12 3 1 23.29 31.57 16.52 o -12 4 1 116.50 142.95 45.22 o -11 4 1 964.69 1004.47 44.30 o -10 4 1 1.70 22.08 9.55 o -9 4 1 5239.97 5151.77 86.08 o -8 4 1 258.67 258.66 16.51 o -7 4 1 5636.28 5617.54 62.31 o -6 4 1 1156.84 1055.90 22.24 o -5 4 1 12629.90 12627.59 99.57 o -4 4 1 3020.76 2921.95 33.55 o -3 4 1 23699.33 25075.00 182.21 o -2 4 1 3534.90 3838.41 34.02 o -1 4 1 41416.30 45107.52 344.30 o 0 4 1 1939.99 2159.22 20.76 o 1 4 1 128.85 114.62 7.32 o 2 4 1 2605.05 2875.52 27.51 o 3 4 1 45279.02 48188.00 300.57 o 4 4 1 1295.64 1286.36 21.08 o 5 4 1 6323.26 5980.89 58.45 o 6 4 1 33.51 39.05 8.60 o 7 4 1 5991.91 5818.29 64.40 o 8 4 1 116.20 123.85 11.21 o 9 4 1 2049.30 2091.30 71.16 o 10 4 1 818.71 802.22 48.19 o 11 4 1 1412.77 1409.69 125.44 o 12 4 1 24.16 94.13 19.64 o -12 5 1 5.69 24.90 21.37 o -11 5 1 373.95 323.41 29.55 o -10 5 1 0.45 0.28 12.29 o -9 5 1 10.00 17.86 7.13 o -8 5 1 1046.05 1065.15 29.36 o -7 5 1 483.82 404.99 15.19 o -6 5 1 10.21 17.98 5.49 o -5 5 1 1393.76 1417.85 24.08 o -4 5 1 3584.23 4103.16 42.23 o -3 5 1 4514.84 4691.62 43.10 o -2 5 1 1061.78 1159.84 16.20 o -1 5 1 48954.23 52805.68 412.52 o 0 5 1 1621.93 1641.15 18.53 o 1 5 1 40666.96 44058.48 298.75 o 2 5 1 326.26 396.30 16.51 o 3 5 1 1068.80 987.03 18.17 o 4 5 1 350.76 358.24 10.91 o 5 5 1 8.92 28.12 4.82 o 6 5 1 59.81 93.61 8.54 o 7 5 1 124.03 140.16 11.18 o 8 5 1 36.68 45.30 7.83 o 9 5 1 69.75 76.93 12.39 o 10 5 1 67.28 128.25 26.74 o 11 5 1 16.13 44.62 23.46 o 12 5 1 4.52 3.17 15.20 o -12 6 1 621.15 661.27 69.01 o -11 6 1 80.40 84.35 14.34 o -10 6 1 1912.39 1802.14 58.02 o -9 6 1 8.99 17.13 7.81 o -8 6 1 6898.46 6492.46 124.58 o -7 6 1 1194.56 1083.04 27.74 o -6 6 1 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