#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236687.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_2236687_Fobs loop_ _publ_author_name 'Sow, Yaya' 'Diop, Libasse' 'Molloy, Kieran C.' 'Kociok-Kohn, Gabrielle' _publ_section_title ; \m~2~-Oxalato-bis[triphenyl(thiourea-\kS)tin(IV)] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1337 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.238 _cell_angle_gamma 90.000 _cell_length_a 12.9161 _cell_length_b 13.9870 _cell_length_c 21.8215 _exptl_crystal_F_000 1880.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file wm2662Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k09kcm31' _shelx_refln_list_code 4 _shelx_f_calc_maximum 549.17 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 135075.09 130347.17 1984.48 o 6 0 0 161391.33 152769.83 2503.97 o 8 0 0 1177.69 809.46 50.13 o 10 0 0 29361.52 29602.77 600.05 o 12 0 0 43408.50 45584.51 1285.34 o 14 0 0 1111.66 1291.80 343.45 o 16 0 0 5808.81 5983.90 858.44 o 3 1 0 92822.38 85981.53 4643.34 o 5 1 0 6117.48 6373.21 127.79 o 7 1 0 27275.32 26892.94 277.99 o 9 1 0 19631.47 19674.85 240.97 o 11 1 0 15.55 21.56 32.49 o 13 1 0 557.26 446.12 55.80 o 15 1 0 6040.12 6336.65 322.68 o 2 2 0 51.11 40.28 18.17 o 4 2 0 15459.78 16348.09 210.20 o 6 2 0 197.72 150.09 33.39 o 8 2 0 968.99 872.66 49.46 o 10 2 0 1620.67 1575.95 171.84 o 12 2 0 3298.20 3297.59 195.60 o 14 2 0 0.12 27.35 167.44 o 16 2 0 318.98 913.54 255.20 o 1 3 0 335.60 391.26 38.24 o 3 3 0 59775.95 54502.98 3030.40 o 5 3 0 6493.00 6481.01 200.92 o 7 3 0 8932.37 8998.72 165.95 o 9 3 0 8527.16 8392.28 207.46 o 11 3 0 950.66 958.98 47.42 o 13 3 0 21.97 29.49 84.25 o 15 3 0 2840.62 2648.59 284.59 o 0 4 0 138001.72 130490.04 2335.94 o 2 4 0 71121.11 68107.77 823.05 o 4 4 0 14290.52 10950.97 968.11 o 6 4 0 47523.73 45638.57 573.68 o 8 4 0 8665.39 8409.05 168.02 o 10 4 0 12141.10 12637.62 244.55 o 12 4 0 21505.84 22397.64 541.86 o 14 4 0 1770.33 1875.72 268.94 o 16 4 0 1958.48 2132.79 406.45 o 1 5 0 11820.07 11826.96 143.46 o 3 5 0 51931.83 51404.07 658.59 o 5 5 0 5343.03 4864.49 231.34 o 7 5 0 8225.24 7552.32 140.15 o 9 5 0 20742.23 21001.56 379.51 o 11 5 0 5700.14 5859.96 184.97 o 13 5 0 2312.76 2382.11 182.19 o 15 5 0 5199.18 6491.12 567.02 o 0 6 0 2120.61 1734.14 65.77 o 2 6 0 24775.79 24792.31 301.00 o 4 6 0 1355.39 1247.77 43.67 o 6 6 0 4300.71 4142.58 133.52 o 8 6 0 2226.96 1892.78 90.57 o 10 6 0 1183.78 1109.02 148.90 o 12 6 0 1457.55 1441.11 136.36 o 14 6 0 292.89 -70.03 394.29 o 1 7 0 11376.18 11246.75 155.46 o 3 7 0 81241.45 82969.75 1067.03 o 5 7 0 12582.65 12634.48 197.52 o 7 7 0 13366.50 13456.83 260.95 o 9 7 0 32938.59 33721.89 862.29 o 11 7 0 2581.62 2334.69 163.37 o 13 7 0 4029.07 4035.11 195.37 o 15 7 0 4600.12 4898.91 415.27 o 0 8 0 44461.59 44428.06 783.18 o 2 8 0 4337.67 4196.66 92.72 o 4 8 0 2615.33 2406.32 66.72 o 6 8 0 24875.87 25327.62 380.10 o 8 8 0 2046.78 1998.95 71.33 o 10 8 0 5838.67 5395.33 237.45 o 12 8 0 8079.38 8045.41 357.28 o 14 8 0 291.70 571.69 232.86 o 1 9 0 3262.23 3287.10 93.16 o 3 9 0 21102.56 22177.90 306.98 o 5 9 0 1745.56 1494.22 73.91 o 7 9 0 6770.55 7031.35 168.14 o 9 9 0 10461.26 10985.74 312.96 o 11 9 0 35.04 249.58 167.18 o 13 9 0 262.90 60.93 183.60 o 0 10 0 2571.66 2496.19 144.51 o 2 10 0 1063.17 1130.46 75.33 o 4 10 0 2616.88 2694.32 162.23 o 6 10 0 43.43 14.97 47.06 o 8 10 0 29.23 48.62 67.99 o 10 10 0 185.64 208.80 172.29 o 12 10 0 355.70 322.75 176.68 o 1 11 0 9507.95 9437.28 164.58 o 3 11 0 54280.53 56367.61 857.25 o 5 11 0 2528.74 2408.34 98.21 o 7 11 0 8522.26 8396.18 210.62 o 9 11 0 18117.60 19506.85 600.20 o 11 11 0 2586.84 2297.93 225.01 o 13 11 0 2600.06 1865.05 252.59 o 0 12 0 30059.34 30943.01 794.99 o 2 12 0 7843.70 7618.16 213.01 o 4 12 0 8161.44 8317.37 233.93 o 6 12 0 21115.01 21740.41 557.86 o 8 12 0 496.25 492.45 103.44 o 10 12 0 1564.05 1256.56 236.30 o 12 12 0 10442.27 10328.56 568.21 o 1 13 0 553.03 433.71 108.97 o 3 13 0 1806.59 1665.34 132.41 o 5 13 0 1.81 48.87 83.12 o 7 13 0 300.63 145.11 131.99 o 9 13 0 1106.34 789.57 117.43 o 11 13 0 48.65 -15.83 188.17 o 0 14 0 1769.13 1506.23 183.19 o 2 14 0 155.20 239.78 113.89 o 4 14 0 29.34 -9.56 123.30 o 6 14 0 1446.39 1360.10 165.32 o 8 14 0 1.16 146.64 136.38 o 10 14 0 2.39 -83.62 202.62 o 1 15 0 3257.75 3345.56 206.22 o 3 15 0 10467.15 10813.73 364.49 o 5 15 0 883.13 747.75 171.15 o 7 15 0 1468.52 1703.72 192.25 o 9 15 0 7223.55 6982.60 546.90 o 0 16 0 15536.13 16722.23 635.99 o 2 16 0 3931.20 3946.32 249.55 o 4 16 0 3721.00 3327.29 359.18 o 6 16 0 8297.33 8590.41 428.33 o 1 17 0 583.67 505.62 247.64 o 3 17 0 589.71 990.41 298.48 o 5 17 0 57.00 400.97 324.01 o 0 18 0 2331.98 1601.21 374.53 o 2 18 0 433.37 434.43 247.85 o -15 1 1 1539.38 1688.36 168.10 o -13 1 1 1538.62 1292.82 92.98 o -11 1 1 16363.56 16384.62 375.43 o -9 1 1 8406.05 8514.41 170.29 o -7 1 1 24466.70 24160.95 303.96 o -5 1 1 31994.57 31165.79 471.60 o -3 1 1 1484.81 1213.33 83.98 o 3 1 1 104.20 217.23 29.61 o 5 1 1 7601.04 6849.43 88.87 o 7 1 1 34744.09 33476.66 825.44 o 9 1 1 13056.99 13093.02 371.80 o 11 1 1 3376.34 3080.45 85.40 o 13 1 1 21315.39 21956.91 587.99 o 15 1 1 829.71 639.16 172.80 o -16 2 1 285.87 361.02 196.78 o -14 2 1 13077.76 13354.69 487.79 o -12 2 1 13435.15 13052.74 634.55 o -10 2 1 895.11 843.69 56.33 o -8 2 1 22235.23 21150.27 340.52 o -6 2 1 31081.14 28754.25 525.33 o -4 2 1 4450.77 4294.41 98.52 o -2 2 1 170652.47 119336.62 20203.42 o 4 2 1 27586.96 25486.16 419.43 o 6 2 1 79226.17 77280.54 802.31 o 8 2 1 1247.18 1453.55 41.48 o 10 2 1 54911.87 56396.33 759.15 o 12 2 1 9981.40 9843.58 198.64 o 14 2 1 67.64 39.29 114.14 o 16 2 1 10104.52 9509.72 603.39 o -15 3 1 3788.10 3953.33 327.31 o -13 3 1 1911.33 1546.35 83.37 o -11 3 1 3284.76 3042.81 130.25 o -9 3 1 20035.17 19549.65 240.62 o -7 3 1 1249.08 1170.77 74.06 o -5 3 1 32063.31 32362.57 1037.08 o -3 3 1 6639.87 6908.96 154.34 o -1 3 1 9364.24 8374.57 219.27 o 1 3 1 4908.85 3781.80 175.33 o 3 3 1 27950.90 18338.46 3119.66 o 5 3 1 4009.07 4162.05 81.75 o 7 3 1 37837.91 37837.51 511.63 o 9 3 1 9561.92 9880.98 151.91 o 11 3 1 227.80 249.11 53.00 o 13 3 1 4983.58 4957.35 300.78 o 15 3 1 2955.32 3586.83 326.69 o -16 4 1 404.53 355.99 210.94 o -14 4 1 175.13 258.63 152.26 o -12 4 1 283.95 262.84 80.99 o -10 4 1 1422.60 1352.00 52.22 o -8 4 1 87.60 115.76 28.29 o -6 4 1 1317.42 1490.48 55.40 o -4 4 1 2008.17 1908.08 40.95 o -2 4 1 540.31 553.03 32.91 o 0 4 1 3352.39 3539.73 55.04 o 2 4 1 46496.91 46588.92 530.17 o 4 4 1 247.30 276.52 21.31 o 6 4 1 432.87 591.30 37.74 o 8 4 1 2763.39 2746.16 81.05 o 10 4 1 804.95 892.29 79.37 o 12 4 1 1658.70 1472.54 178.49 o 14 4 1 407.51 612.07 189.00 o 16 4 1 25.68 -174.43 185.18 o -15 5 1 2712.08 2660.22 374.37 o -13 5 1 804.50 550.86 124.59 o -11 5 1 13516.60 13661.09 467.70 o -9 5 1 4881.42 4668.15 129.45 o -7 5 1 1604.38 1497.11 51.29 o -5 5 1 16838.53 16210.97 218.63 o -3 5 1 24963.83 24910.72 542.37 o -1 5 1 655.61 944.75 78.66 o 1 5 1 57513.79 54918.25 694.52 o 3 5 1 56444.00 57505.76 652.18 o 5 5 1 22116.31 22258.21 322.68 o 7 5 1 36575.85 36168.91 528.06 o 9 5 1 4660.50 4684.51 130.01 o 11 5 1 393.98 434.41 80.98 o 13 5 1 11816.89 12596.59 332.56 o 15 5 1 3520.78 2991.82 254.58 o -14 6 1 11066.50 11603.71 586.85 o -12 6 1 12304.41 12860.90 370.19 o -10 6 1 11439.07 11777.91 296.91 o -8 6 1 12355.95 12060.46 202.17 o -6 6 1 10345.57 9380.30 139.94 o -4 6 1 8780.08 8677.62 128.25 o -2 6 1 60048.09 58436.59 731.17 o 0 6 1 43746.29 41441.68 496.70 o 2 6 1 10369.79 8928.16 131.53 o 4 6 1 39624.68 36287.76 458.76 o 6 6 1 20562.21 19935.06 262.63 o 8 6 1 4503.44 4155.18 123.24 o 10 6 1 36475.30 37028.34 791.49 o 12 6 1 6512.36 6340.22 268.35 o 14 6 1 1744.32 1438.01 213.72 o -15 7 1 1910.03 2120.02 299.95 o -13 7 1 50.48 206.06 150.31 o -11 7 1 3252.74 3098.09 219.95 o -9 7 1 12592.71 12423.42 222.92 o -7 7 1 1406.31 1364.04 57.84 o -5 7 1 1839.84 1698.36 78.12 o -3 7 1 19912.28 19050.63 242.75 o -1 7 1 9180.82 9480.59 130.59 o 1 7 1 16875.77 16607.40 220.52 o 3 7 1 24750.44 24861.19 332.55 o 5 7 1 1521.61 1469.49 49.25 o 7 7 1 4874.76 4767.17 131.58 o 9 7 1 9112.92 9637.73 263.23 o 11 7 1 3000.95 2282.71 151.37 o 13 7 1 2667.19 2450.18 279.22 o 15 7 1 1991.10 1863.97 285.43 o -14 8 1 90.38 180.11 189.47 o -12 8 1 405.26 551.43 154.65 o -10 8 1 1056.65 945.61 126.85 o -8 8 1 76.26 162.00 46.85 o -6 8 1 1335.74 1172.42 55.71 o -4 8 1 1095.11 1200.34 61.01 o -2 8 1 1212.70 1145.28 57.81 o 0 8 1 6612.42 6969.18 111.33 o 2 8 1 1048.00 1127.10 50.70 o 4 8 1 3854.74 3801.69 120.67 o 6 8 1 1161.31 993.00 77.47 o 8 8 1 719.64 538.66 99.17 o 10 8 1 1951.95 1834.03 220.27 o 12 8 1 38.04 110.27 125.21 o 14 8 1 623.07 307.99 193.18 o -13 9 1 889.45 280.22 235.89 o -11 9 1 8880.62 8771.48 359.00 o -9 9 1 19732.37 19997.57 425.24 o -7 9 1 34.70 12.60 55.24 o -5 9 1 14090.81 14794.71 224.92 o -3 9 1 29344.24 29390.77 488.28 o -1 9 1 131.20 120.37 39.89 o 1 9 1 25208.47 25042.58 322.36 o 3 9 1 35059.53 34949.39 449.97 o 5 9 1 537.92 508.83 52.02 o 7 9 1 20203.12 20271.30 640.60 o 9 9 1 13287.08 13532.26 431.59 o 11 9 1 275.97 88.87 138.96 o 13 9 1 8008.98 8108.00 402.05 o -12 10 1 7999.79 7366.08 406.05 o -10 10 1 540.87 342.12 128.40 o -8 10 1 25573.55 26805.89 595.24 o -6 10 1 12075.88 11963.79 273.38 o -4 10 1 684.04 584.88 60.73 o -2 10 1 63059.56 63470.84 890.64 o 0 10 1 15630.31 14945.37 227.20 o 2 10 1 1297.11 1175.96 61.48 o 4 10 1 50604.89 51170.83 785.05 o 6 10 1 6761.61 6595.44 153.11 o 8 10 1 2039.26 2045.48 117.88 o 10 10 1 20584.15 21590.88 837.22 o 12 10 1 4281.07 4021.01 302.14 o -13 11 1 100.43 -202.19 221.45 o -11 11 1 3877.32 3822.55 295.56 o -9 11 1 3241.44 3197.57 158.25 o -7 11 1 122.72 70.33 57.38 o -5 11 1 7393.81 7295.21 185.86 o -3 11 1 7345.63 7239.76 192.82 o -1 11 1 154.21 200.18 48.73 o 1 11 1 15744.91 15748.24 258.38 o 3 11 1 6551.47 6471.45 160.86 o 5 11 1 1351.24 1157.36 82.07 o 7 11 1 8956.85 8495.66 229.86 o 9 11 1 1349.95 1230.38 168.81 o 11 11 1 279.90 251.01 162.26 o 13 11 1 2496.14 2015.96 268.59 o -12 12 1 107.03 233.23 233.78 o -10 12 1 327.90 222.82 158.16 o -8 12 1 3067.72 3120.94 180.63 o -6 12 1 54.77 169.69 101.18 o -4 12 1 1971.66 1756.51 132.29 o -2 12 1 6244.55 6131.37 178.99 o 0 12 1 2864.82 2805.68 114.67 o 2 12 1 1043.59 876.07 79.68 o 4 12 1 1861.73 1836.42 145.44 o 6 12 1 373.59 397.78 92.42 o 8 12 1 70.29 1.73 97.35 o 10 12 1 1653.37 1309.70 206.78 o 12 12 1 323.48 631.24 281.02 o -11 13 1 6190.99 5913.72 421.76 o -9 13 1 6763.34 7021.57 303.32 o -7 13 1 91.30 162.59 92.40 o -5 13 1 14999.02 16112.84 447.21 o -3 13 1 10265.84 10591.29 288.23 o -1 13 1 1103.84 994.55 92.61 o 1 13 1 8799.43 8952.11 234.79 o 3 13 1 12007.24 12612.54 317.26 o 5 13 1 34.61 23.75 101.01 o 7 13 1 13247.07 12657.72 706.07 o 9 13 1 5511.22 5403.04 350.95 o 11 13 1 1.32 71.34 179.41 o -10 14 1 29.40 -236.95 236.95 o -8 14 1 6945.31 7586.98 323.26 o -6 14 1 14471.53 15174.35 727.05 o -4 14 1 116.88 153.65 164.98 o -2 14 1 12215.73 13537.80 399.03 o 0 14 1 14368.93 15146.29 406.00 o 2 14 1 1160.76 900.97 139.87 o 4 14 1 14416.81 15299.91 431.45 o 6 14 1 8373.85 8809.56 357.98 o 8 14 1 44.47 69.35 160.68 o 10 14 1 6049.60 5601.47 472.42 o -9 15 1 598.25 448.64 185.43 o -7 15 1 296.55 85.86 136.66 o -5 15 1 2159.40 2311.64 209.26 o -3 15 1 3164.76 3154.51 274.14 o -1 15 1 3681.61 3935.97 357.88 o 1 15 1 2605.54 3094.17 308.43 o 3 15 1 810.99 850.42 133.37 o 5 15 1 1427.83 1631.56 205.00 o 7 15 1 2261.67 2037.91 208.28 o 9 15 1 396.76 337.42 228.73 o -6 16 1 711.38 780.17 223.29 o -4 16 1 98.06 141.38 185.44 o -2 16 1 12.83 -25.40 139.12 o 0 16 1 1873.11 1504.88 157.97 o 2 16 1 424.87 328.68 145.01 o 4 16 1 710.49 377.17 211.73 o 6 16 1 2204.56 1668.19 276.72 o -5 17 1 4853.85 4883.64 346.40 o -3 17 1 6155.27 6250.36 387.59 o -1 17 1 119.72 143.44 145.44 o 1 17 1 14560.46 14952.78 611.76 o 3 17 1 2938.72 2452.28 295.80 o 5 17 1 147.26 -34.80 350.37 o -2 18 1 3856.60 4412.29 608.23 o 0 18 1 7449.41 8463.23 654.28 o 2 18 1 120.84 -187.27 287.77 o -16 0 2 788.75 493.79 232.59 o -14 0 2 23594.96 23831.78 953.21 o -12 0 2 3336.02 3030.57 114.42 o -10 0 2 12381.16 12611.55 239.34 o -8 0 2 37952.98 38005.63 671.09 o -6 0 2 23.28 205.34 41.80 o -4 0 2 126965.38 122154.26 1980.55 o 2 0 2 68622.55 3088.99 12238.07 o 4 0 2 462.28 437.39 23.72 o 6 0 2 2660.12 2836.60 68.48 o 8 0 2 22298.80 22949.93 378.45 o 10 0 2 7423.73 7639.64 179.74 o 12 0 2 536.26 539.09 65.93 o 14 0 2 807.80 1432.83 429.61 o 16 0 2 4878.95 4403.14 825.39 o -15 1 2 3556.91 3079.20 228.36 o -13 1 2 9059.64 8872.66 311.36 o -11 1 2 32250.60 33221.41 479.53 o -9 1 2 2252.95 2045.09 55.82 o -7 1 2 62517.38 65122.52 735.96 o -5 1 2 53657.00 52626.86 595.62 o -3 1 2 10544.94 10712.83 271.26 o 3 1 2 67725.91 65983.94 1196.52 o 5 1 2 13210.81 11159.12 558.05 o 7 1 2 12187.57 10944.78 662.28 o 9 1 2 0.88 -10.99 24.96 o 11 1 2 6203.03 6175.25 276.18 o 13 1 2 4178.34 4419.36 200.92 o 15 1 2 299.83 190.57 155.81 o -16 2 2 4.12 -137.74 199.88 o -14 2 2 2613.47 2457.08 376.26 o -12 2 2 554.19 379.51 51.13 o -10 2 2 161.48 178.63 33.13 o -8 2 2 13150.21 13345.15 208.91 o -6 2 2 1413.37 1438.18 37.91 o -4 2 2 575.94 618.93 33.21 o -2 2 2 7001.31 5350.92 706.66 o 2 2 2 35995.26 33999.34 1520.81 o 4 2 2 7615.92 8099.92 118.62 o 6 2 2 3553.72 3644.03 64.94 o 8 2 2 1419.72 1417.96 94.60 o 10 2 2 1283.60 1322.67 109.78 o 12 2 2 559.20 475.13 52.97 o 14 2 2 118.00 12.17 114.91 o 16 2 2 301.44 549.92 198.11 o -15 3 2 854.22 830.07 173.72 o -13 3 2 2162.14 2130.03 117.07 o -11 3 2 30327.10 30717.88 1375.59 o -9 3 2 4436.01 4089.01 198.06 o -7 3 2 13459.47 12579.65 290.14 o -5 3 2 93866.06 90478.41 1510.94 o -3 3 2 42630.11 41698.51 511.05 o -1 3 2 10114.19 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