#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202680.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_2202680_Fobs loop_ _publ_author_name 'L\'opez-Torres, Elena' 'Mendiola, Mar\'ia Antonia' 'Pastor, C\'esar J.' _publ_section_title ; Chloro[5,6-diphenyl-1,2,4-triazine-3(2H)-thionato]dimethyltin(IV) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m713 _journal_page_last m714 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.524 _cell_angle_beta 74.738 _cell_angle_gamma 73.828 _cell_length_a 7.5737 _cell_length_b 10.6393 _cell_length_c 12.4602 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8181 _[local]_cod_data_source_file lh6077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l120_m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.64 _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 3631.99 3604.67 215.99 o 2 0 0 2093.11 2325.52 129.85 o 3 0 0 115.65 97.00 7.40 o 4 0 0 3250.32 3370.63 156.71 o 5 0 0 2834.18 2890.34 79.43 o 6 0 0 168.87 185.53 7.11 o 7 0 0 330.08 291.46 11.70 o 8 0 0 78.67 73.78 3.76 o -8 1 0 36.13 31.23 2.19 o -7 1 0 288.58 307.53 12.27 o -6 1 0 706.72 736.05 26.83 o -5 1 0 1661.58 1679.02 39.98 o -4 1 0 1214.17 1266.23 62.36 o -3 1 0 2866.63 2975.61 226.57 o -2 1 0 14048.04 15432.17 1991.21 o -1 1 0 22506.95 18910.67 755.83 o 0 1 0 111.72 101.24 9.12 o 1 1 0 10.26 13.18 1.42 o 2 1 0 6528.89 4871.66 329.70 o 3 1 0 5486.51 5163.02 377.60 o 4 1 0 71.08 76.46 13.45 o 5 1 0 7.33 5.47 1.82 o 6 1 0 764.01 754.97 19.47 o 7 1 0 687.06 629.13 18.66 o 8 1 0 230.34 215.86 9.79 o -8 2 0 91.08 94.63 5.95 o -7 2 0 450.46 470.70 17.72 o -6 2 0 462.27 499.99 17.53 o -5 2 0 25.24 25.08 1.92 o -4 2 0 1733.27 1788.14 50.03 o -3 2 0 6585.50 7176.75 323.87 o -2 2 0 7402.70 7714.56 443.48 o -1 2 0 6124.43 5124.13 325.72 o 0 2 0 1959.48 1787.97 134.29 o 1 2 0 1966.61 1494.68 83.27 o 2 2 0 2741.56 2328.57 146.37 o 3 2 0 251.57 259.26 9.55 o 4 2 0 1878.07 1581.10 79.83 o 5 2 0 5650.92 5584.71 132.05 o 6 2 0 229.91 231.13 7.08 o 7 2 0 40.40 40.41 2.41 o 8 2 0 4.08 3.12 1.02 o -7 3 0 60.74 57.00 3.48 o -6 3 0 78.25 90.49 4.14 o -5 3 0 582.02 627.32 26.62 o -4 3 0 1036.53 988.61 24.28 o -3 3 0 1262.02 1302.47 63.01 o -2 3 0 1469.78 1594.10 57.12 o -1 3 0 831.64 755.50 44.84 o 0 3 0 73.48 102.37 5.01 o 1 3 0 495.02 459.88 27.85 o 2 3 0 2353.64 2287.29 123.34 o 3 3 0 4283.62 3952.22 120.19 o 4 3 0 3842.84 3605.70 150.01 o 5 3 0 275.82 254.21 8.16 o 6 3 0 8.77 8.85 1.25 o 7 3 0 361.45 369.78 11.64 o 8 3 0 710.07 704.20 20.36 o -7 4 0 32.36 32.88 1.89 o -6 4 0 275.53 306.46 9.92 o -5 4 0 259.56 275.21 9.26 o -4 4 0 8.00 10.59 2.34 o -3 4 0 465.07 452.93 11.99 o -2 4 0 1069.31 1133.96 42.10 o -1 4 0 241.78 204.28 9.88 o 0 4 0 29.60 28.92 2.28 o 1 4 0 3184.09 2984.48 109.72 o 2 4 0 5978.99 5593.80 257.46 o 3 4 0 3635.11 3534.18 108.11 o 4 4 0 336.82 340.41 16.87 o 5 4 0 3.16 10.68 2.04 o 6 4 0 947.67 990.37 22.45 o 7 4 0 1089.31 1160.62 33.23 o 8 4 0 106.53 118.00 4.43 o -6 5 0 204.99 212.18 7.16 o -5 5 0 0.92 0.40 0.96 o -4 5 0 513.49 531.43 17.06 o -3 5 0 511.31 486.70 12.04 o -2 5 0 300.75 264.56 13.00 o -1 5 0 1004.60 1030.91 33.62 o 0 5 0 1485.54 1491.14 47.34 o 1 5 0 4179.71 4228.03 134.04 o 2 5 0 3859.67 3687.03 113.11 o 3 5 0 278.29 256.81 10.88 o 4 5 0 14.45 18.83 1.35 o 5 5 0 488.42 507.48 11.78 o 6 5 0 1278.98 1324.19 32.86 o 7 5 0 8.79 14.60 3.23 o 8 5 0 61.51 63.64 3.43 o -6 6 0 27.62 26.82 2.12 o -5 6 0 271.37 296.04 10.70 o -4 6 0 429.38 442.77 13.08 o -3 6 0 263.54 246.98 6.95 o -2 6 0 378.92 361.38 8.78 o -1 6 0 2477.30 2601.10 81.06 o 0 6 0 3933.92 3915.20 119.81 o 1 6 0 2680.14 2627.68 81.87 o 2 6 0 542.53 507.71 18.82 o 3 6 0 206.76 201.87 6.77 o 4 6 0 685.63 703.37 16.17 o 5 6 0 1126.50 1182.26 26.26 o 6 6 0 5.33 6.98 1.33 o 7 6 0 127.47 127.46 4.37 o 8 6 0 208.68 200.12 11.41 o -6 7 0 44.90 44.57 2.51 o -5 7 0 497.03 487.98 14.51 o -4 7 0 366.81 366.49 11.56 o -3 7 0 87.52 100.56 4.56 o -2 7 0 2448.12 2443.02 52.83 o -1 7 0 1445.89 1387.80 30.94 o 0 7 0 1585.77 1528.53 42.06 o 1 7 0 355.96 324.11 9.08 o 2 7 0 546.78 559.61 13.86 o 3 7 0 1267.11 1215.89 25.26 o 4 7 0 1101.49 1113.36 26.19 o 5 7 0 305.82 338.19 8.85 o 6 7 0 414.04 426.30 11.72 o 7 7 0 341.29 350.50 9.58 o 8 7 0 35.42 33.17 2.13 o -5 8 0 16.30 16.13 1.71 o -4 8 0 55.24 56.40 2.62 o -3 8 0 813.60 815.41 20.46 o -2 8 0 1129.65 1165.44 28.43 o -1 8 0 142.22 141.64 4.65 o 0 8 0 770.96 737.67 19.94 o 1 8 0 845.70 801.93 21.83 o 2 8 0 905.51 896.72 26.15 o 3 8 0 1006.29 1051.20 25.83 o 4 8 0 2493.85 2679.45 62.01 o 5 8 0 1582.84 1715.64 42.03 o 6 8 0 288.40 310.73 10.19 o 7 8 0 154.31 154.23 4.72 o 8 8 0 7.30 6.94 1.43 o -4 9 0 483.64 468.97 13.54 o -3 9 0 23.78 24.35 2.02 o -2 9 0 11.04 8.76 1.27 o -1 9 0 323.67 307.48 10.25 o 0 9 0 2713.40 2752.13 76.00 o 1 9 0 897.00 894.82 25.89 o 2 9 0 722.95 723.90 26.29 o 3 9 0 2846.50 3199.29 89.02 o 4 9 0 565.39 626.53 19.04 o 5 9 0 1362.23 1492.74 61.67 o 6 9 0 293.29 306.50 8.47 o 7 9 0 341.93 328.37 8.57 o -3 10 0 142.31 116.60 9.11 o -2 10 0 752.37 737.81 26.62 o -1 10 0 390.46 386.55 15.23 o 0 10 0 5.43 9.45 1.73 o 1 10 0 450.32 442.61 13.68 o 2 10 0 2528.13 2713.29 138.10 o 3 10 0 1291.68 1390.37 73.93 o 4 10 0 463.75 532.57 16.24 o 5 10 0 8.56 9.58 1.31 o 6 10 0 382.75 395.62 14.51 o -2 11 0 88.11 80.03 4.11 o -1 11 0 77.54 78.81 4.37 o 0 11 0 475.99 474.49 27.93 o 1 11 0 875.60 898.40 45.60 o 2 11 0 464.42 475.29 25.44 o 3 11 0 213.84 227.87 13.53 o 4 11 0 132.27 135.40 6.10 o 5 11 0 929.34 1003.88 75.88 o 6 11 0 264.70 243.62 13.07 o 0 12 0 231.31 235.90 13.23 o 1 12 0 70.26 80.88 5.88 o 2 12 0 4.59 6.82 1.86 o 3 12 0 227.23 237.21 13.35 o 4 12 0 333.43 317.38 16.93 o -4 -12 1 3.71 4.94 1.34 o -3 -12 1 53.07 50.23 4.09 o -2 -12 1 350.69 371.77 19.81 o -1 -12 1 34.57 28.95 3.17 o 0 -12 1 5.06 10.70 2.05 o -5 -11 1 7.47 7.85 1.24 o -4 -11 1 169.27 177.60 10.78 o -3 -11 1 546.03 565.76 29.65 o -2 -11 1 2.19 3.10 1.79 o -1 -11 1 150.22 173.95 10.96 o 0 -11 1 420.74 425.03 25.44 o 1 -11 1 98.23 96.34 4.93 o 2 -11 1 2.69 1.08 1.01 o -6 -10 1 389.42 397.58 20.64 o -5 -10 1 495.25 540.76 20.02 o -4 -10 1 165.52 172.48 11.10 o -3 -10 1 56.10 64.27 5.93 o -2 -10 1 565.61 588.82 31.27 o -1 -10 1 1482.61 1454.05 50.19 o 0 -10 1 306.96 310.15 12.65 o 1 -10 1 1.05 2.40 1.36 o 2 -10 1 213.55 213.45 9.20 o 3 -10 1 496.51 472.10 19.38 o -7 -9 1 302.04 285.01 10.47 o -6 -9 1 553.12 575.38 14.72 o -5 -9 1 26.35 34.98 3.39 o -4 -9 1 1457.91 1660.87 57.94 o -3 -9 1 1955.72 2204.47 61.93 o -2 -9 1 1421.85 1389.91 69.51 o -1 -9 1 614.47 588.31 21.73 o 0 -9 1 103.58 98.70 5.53 o 1 -9 1 1636.31 1651.84 57.19 o 2 -9 1 1065.46 1048.95 29.49 o 3 -9 1 13.33 18.55 1.79 o 4 -9 1 1.43 2.82 1.52 o -7 -8 1 30.29 29.76 1.56 o -6 -8 1 397.38 424.83 11.43 o -5 -8 1 959.73 971.78 24.49 o -4 -8 1 3978.97 4127.86 119.44 o -3 -8 1 3275.88 3420.18 111.92 o -2 -8 1 17.90 19.48 2.15 o -1 -8 1 2022.87 1910.49 52.33 o 0 -8 1 1861.02 1822.99 54.33 o 1 -8 1 1103.87 1075.41 33.35 o 2 -8 1 106.07 112.03 4.92 o 3 -8 1 85.65 89.10 4.25 o 4 -8 1 412.93 430.89 21.17 o 5 -8 1 117.46 110.28 4.96 o -8 -7 1 3.62 3.47 0.81 o -7 -7 1 231.40 246.25 7.02 o -6 -7 1 1404.41 1480.01 36.46 o -5 -7 1 3226.52 3417.99 82.11 o -4 -7 1 162.74 163.07 4.98 o -3 -7 1 425.51 421.29 9.86 o -2 -7 1 1595.57 1514.47 34.60 o -1 -7 1 2631.90 2423.43 53.89 o 0 -7 1 348.79 316.05 10.61 o 1 -7 1 543.06 525.05 12.86 o 2 -7 1 306.46 307.93 8.30 o 3 -7 1 815.91 850.66 21.33 o 4 -7 1 646.59 679.66 17.32 o 5 -7 1 44.50 37.72 2.34 o 6 -7 1 247.78 215.54 10.74 o -8 -6 1 208.67 201.45 11.27 o -7 -6 1 993.32 1013.70 25.26 o -6 -6 1 813.96 859.58 21.95 o -5 -6 1 309.52 311.45 9.32 o -4 -6 1 430.81 437.72 10.65 o -3 -6 1 1555.81 1462.92 30.01 o -2 -6 1 738.40 744.09 30.64 o -1 -6 1 50.91 39.88 4.43 o 0 -6 1 1019.14 939.49 37.25 o 1 -6 1 2836.39 2670.49 71.56 o 2 -6 1 2089.25 2116.70 59.29 o 3 -6 1 176.88 187.03 5.93 o 4 -6 1 685.99 691.82 17.63 o 5 -6 1 535.68 568.46 14.58 o 6 -6 1 332.95 338.37 12.51 o -8 -5 1 176.51 164.06 6.76 o -7 -5 1 141.04 134.52 4.53 o -6 -5 1 264.82 267.31 7.93 o -5 -5 1 143.68 147.55 4.84 o -4 -5 1 543.33 554.73 12.98 o -3 -5 1 22.62 31.42 3.89 o -2 -5 1 780.78 698.64 30.97 o -1 -5 1 1959.38 1866.06 62.24 o 0 -5 1 5186.29 5227.25 158.69 o 1 -5 1 1564.36 1568.11 49.74 o 2 -5 1 392.13 377.44 14.98 o 3 -5 1 2464.00 2341.71 49.17 o 4 -5 1 987.71 1003.56 37.91 o 5 -5 1 800.39 857.14 24.65 o 6 -5 1 2.18 2.25 0.99 o -8 -4 1 10.67 7.49 1.04 o -7 -4 1 187.62 197.16 6.95 o -6 -4 1 79.97 85.10 3.41 o -5 -4 1 402.35 385.73 9.75 o -4 -4 1 8.00 13.81 3.09 o -3 -4 1 1534.69 1341.31 43.12 o -2 -4 1 7357.28 6493.05 196.43 o -1 -4 1 4701.97 4363.46 181.20 o 0 -4 1 238.75 215.92 11.08 o 1 -4 1 14.42 11.71 2.19 o 2 -4 1 6833.53 7356.95 294.28 o 3 -4 1 2628.93 2534.01 68.91 o 4 -4 1 466.84 474.59 11.78 o 5 -4 1 149.66 165.49 6.24 o 6 -4 1 242.05 267.90 8.86 o 7 -4 1 144.50 147.71 5.03 o -8 -3 1 137.40 141.76 4.98 o -7 -3 1 102.51 119.34 5.05 o -6 -3 1 601.83 632.28 16.60 o -5 -3 1 18.74 16.55 1.33 o -4 -3 1 1284.94 1162.79 46.77 o -3 -3 1 4196.31 3708.90 153.43 o -2 -3 1 7142.10 6527.90 233.23 o -1 -3 1 418.05 404.28 20.25 o 0 -3 1 372.95 340.05 23.43 o 1 -3 1 5899.35 5655.15 170.40 o 2 -3 1 919.41 974.50 35.88 o 3 -3 1 72.40 87.70 7.74 o 4 -3 1 359.96 334.28 9.29 o 5 -3 1 496.94 506.07 18.75 o 6 -3 1 189.63 211.80 7.42 o 7 -3 1 1.96 2.79 0.94 o -8 -2 1 246.03 242.27 9.49 o -7 -2 1 138.90 148.11 5.43 o -6 -2 1 9.61 15.68 3.47 o -5 -2 1 1241.47 1168.43 28.90 o -4 -2 1 3963.71 3660.56 208.60 o -3 -2 1 5361.09 4874.38 223.99 o -2 -2 1 270.14 286.11 10.00 o -1 -2 1 5267.52 5269.14 187.39 o 0 -2 1 7549.71 7505.88 260.32 o 1 -2 1 40.13 48.27 2.53 o 2 -2 1 45.24 60.13 4.60 o 3 -2 1 785.84 841.46 42.12 o 4 -2 1 607.20 636.19 34.64 o 5 -2 1 445.72 456.60 12.22 o 6 -2 1 16.12 19.61 2.55 o 7 -2 1 348.78 356.03 16.36 o 8 -2 1 71.45 66.00 4.73 o -8 -1 1 142.69 131.89 5.74 o -7 -1 1 9.17 17.39 6.29 o -6 -1 1 2690.42 2671.88 63.48 o -5 -1 1 3102.38 3064.83 73.13 o -4 -1 1 300.67 250.31 15.90 o -3 -1 1 6.48 8.19 1.22 o -2 -1 1 98.83 103.50 4.65 o -1 -1 1 8778.30 9503.37 281.04 o 0 -1 1 438.46 489.69 20.42 o 1 -1 1 606.69 604.47 31.54 o 2 -1 1 336.55 279.11 15.02 o 3 -1 1 1925.39 2077.51 174.47 o 4 -1 1 579.12 619.10 33.45 o 5 -1 1 106.05 94.66 3.73 o 6 -1 1 716.53 721.63 26.31 o 7 -1 1 239.28 249.62 10.31 o 8 -1 1 194.14 189.28 10.90 o -8 0 1 286.07 288.35 15.53 o -7 0 1 753.01 767.70 27.63 o -6 0 1 263.33 251.89 12.02 o -5 0 1 426.24 407.61 14.20 o -4 0 1 2048.51 2212.05 104.83 o -3 0 1 5780.60 6076.37 276.04 o -2 0 1 790.98 934.37 28.91 o -1 0 1 120.89 132.69 5.20 o 0 0 1 324.09 354.68 11.01 o 1 0 1 16635.94 16942.29 938.93 o 2 0 1 13844.62 13898.63 1008.12 o 3 0 1 7.26 11.34 2.46 o 4 0 1 1555.05 1622.15 78.01 o 5 0 1 1182.70 1172.24 29.08 o 6 0 1 1129.37 1104.63 41.80 o 7 0 1 675.97 651.94 23.83 o 8 0 1 24.40 18.00 2.02 o -8 1 1 364.83 338.71 12.53 o -7 1 1 17.34 19.70 4.74 o -6 1 1 249.64 274.58 11.34 o -5 1 1 902.67 932.74 27.17 o -4 1 1 1174.03 1113.51 55.53 o -3 1 1 2233.26 2323.46 172.17 o -2 1 1 42.45 52.05 2.50 o -1 1 1 27437.51 26610.60 2012.38 o 0 1 1 11602.33 11088.73 539.21 o 1 1 1 2150.71 1973.83 58.98 o 2 1 1 2533.01 2478.70 91.46 o 3 1 1 963.18 891.28 34.65 o 4 1 1 8284.38 8500.02 386.18 o 5 1 1 2111.54 2080.41 50.17 o 6 1 1 237.55 242.62 7.34 o 7 1 1 62.12 50.26 2.78 o 8 1 1 569.94 524.77 19.09 o -8 2 1 29.91 27.25 2.56 o -7 2 1 83.56 99.42 5.05 o -6 2 1 555.53 591.59 22.11 o -5 2 1 634.79 655.98 17.91 o -4 2 1 9.32 11.51 3.78 o -3 2 1 1979.36 2078.81 105.67 o -2 2 1 16083.66 16848.56 838.04 o -1 2 1 3463.24 3072.24 141.83 o 0 2 1 5875.37 5775.66 350.38 o 1 2 1 2418.10 2067.95 85.65 o 2 2 1 9339.91 7877.79 591.90 o 3 2 1 5149.71 4797.08 253.76 o 4 2 1 4439.75 4705.87 173.78 o 5 2 1 11.20 29.59 11.67 o 6 2 1 2105.75 2077.42 49.79 o 7 2 1 1295.46 1246.69 35.49 o 8 2 1 11.45 15.46 1.41 o -7 3 1 360.50 362.43 13.83 o -6 3 1 205.37 220.12 7.70 o -5 3 1 247.63 286.03 10.88 o -4 3 1 1334.90 1374.46 33.01 o -3 3 1 5611.83 5773.01 262.44 o -2 3 1 1539.43 1460.91 52.32 o -1 3 1 1749.59 1763.47 66.94 o 0 3 1 1057.65 1026.81 66.34 o 1 3 1 11088.91 9594.04 755.48 o 2 3 1 5768.46 4926.76 257.05 o 3 3 1 545.66 559.10 18.73 o 4 3 1 2280.10 2363.98 89.72 o 5 3 1 3416.13 3216.22 69.27 o 6 3 1 727.50 694.72 18.19 o 7 3 1 33.80 31.02 2.19 o 8 3 1 93.49 81.83 3.44 o 9 3 1 415.09 357.46 18.10 o -7 4 1 9.74 8.25 1.33 o -6 4 1 86.87 107.75 4.52 o -5 4 1 454.98 499.99 15.32 o -4 4 1 1246.27 1328.97 34.64 o -3 4 1 79.34 63.75 3.09 o -2 4 1 4.73 8.35 2.06 o -1 4 1 2530.51 2270.45 87.97 o 0 4 1 3392.01 3378.78 109.46 o 1 4 1 838.27 765.29 28.86 o 2 4 1 2342.12 2305.40 71.12 o 3 4 1 9757.66 9655.69 394.11 o 4 4 1 1853.73 1926.28 74.43 o 5 4 1 295.48 297.64 8.03 o 6 4 1 451.93 437.74 10.88 o 7 4 1 920.21 954.16 27.61 o 8 4 1 819.46 806.97 23.25 o -6 5 1 159.92 172.06 6.07 o -5 5 1 457.45 492.68 15.08 o -4 5 1 1.42 2.43 0.96 o -3 5 1 161.52 156.75 4.92 o -2 5 1 1965.69 1985.77 46.37 o -1 5 1 1150.77 1078.49 35.14 o 0 5 1 270.50 284.00 11.03 o 1 5 1 2069.21 2097.30 65.22 o 2 5 1 6906.40 6676.17 201.05 o 3 5 1 1792.67 1742.28 55.25 o 4 5 1 6.16 10.02 2.00 o 5 5 1 1479.99 1502.79 31.59 o 6 5 1 1223.60 1263.73 31.79 o 7 5 1 797.97 835.54 21.16 o 8 5 1 93.69 92.91 3.77 o -6 6 1 129.30 119.68 5.17 o -5 6 1 2.88 3.45 2.00 o -4 6 1 231.98 255.79 7.68 o -3 6 1 478.73 489.27 12.97 o -2 6 1 242.33 239.26 6.33 o -1 6 1 387.53 362.71 9.89 o 0 6 1 2565.41 2639.85 103.84 o 1 6 1 3195.92 3314.86 115.18 o 2 6 1 448.50 455.96 20.45 o 3 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