#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210937.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_2210937_Fobs loop_ _publ_author_name 'Swesi, Abdurazag T.' 'Farina, Yang' 'Venkatraman, Ramaiyer' 'Ng, Seik Weng' _publ_section_title ; A 1:1 cocrystal of chloro(4-ethyl-1-isopropylidene-3-thiosemicarbazidato-\k^2^N^3^,S)dimethyltin(IV) and 4-ethyl-1-isopropylidene-3-thiosemicarbazone ; _journal_coeditor_code CI2192 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3020 _journal_page_last m3021 _journal_volume 62 _journal_year 2006 _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 116.904 _cell_angle_gamma 90.000 _cell_length_a 25.4881 _cell_length_b 7.8171 _cell_length_c 25.6933 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ci2192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 553.72 _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 0 288.54 261.91 10.22 o 4 0 0 52589.29 65237.74 937.38 o 6 0 0 4648.20 5272.67 87.00 o 8 0 0 5929.60 6428.53 163.06 o 10 0 0 6890.11 7729.49 127.99 o 12 0 0 53081.70 62145.02 903.39 o 14 0 0 654.38 708.92 30.99 o 16 0 0 13019.43 12482.23 246.10 o 18 0 0 21.82 33.66 76.19 o 20 0 0 17775.34 18036.59 350.35 o 22 0 0 37.57 45.50 34.06 o 24 0 0 1542.33 1546.82 74.73 o 26 0 0 188.13 150.19 56.01 o 1 1 0 2.99 -9.27 7.73 o 2 1 0 87451.80 103839.83 1826.07 o 3 1 0 20411.22 22195.18 269.02 o 4 1 0 1224.64 1304.53 19.01 o 5 1 0 12350.67 12754.25 136.17 o 6 1 0 111086.79 134572.88 1360.45 o 7 1 0 7168.90 7502.95 85.17 o 8 1 0 843.77 750.97 16.77 o 9 1 0 17709.99 18611.93 199.09 o 10 1 0 18449.46 22383.64 393.57 o 11 1 0 20665.46 22645.10 242.25 o 12 1 0 2751.06 3054.33 47.04 o 13 1 0 6205.48 6068.62 77.76 o 14 1 0 18210.18 19285.81 229.51 o 15 1 0 3881.25 3991.73 65.32 o 16 1 0 788.40 707.73 27.08 o 17 1 0 87.10 82.66 37.11 o 18 1 0 4417.87 4223.40 81.97 o 19 1 0 716.32 725.08 39.01 o 20 1 0 257.98 235.24 30.44 o 21 1 0 1.59 45.87 26.58 o 22 1 0 3032.35 2996.98 104.19 o 23 1 0 1177.76 1216.90 56.06 o 24 1 0 10.47 95.26 32.40 o 25 1 0 999.09 967.84 50.94 o 26 1 0 2618.96 2753.34 93.14 o 0 2 0 124076.67 138719.50 1978.85 o 1 2 0 132440.69 143490.63 1446.91 o 2 2 0 45705.96 50111.68 511.20 o 3 2 0 20700.85 22185.87 288.73 o 4 2 0 76036.47 85700.11 1445.24 o 5 2 0 3812.45 3342.37 44.49 o 6 2 0 6430.90 6196.61 79.16 o 7 2 0 2070.68 2051.25 32.21 o 8 2 0 3823.65 4240.35 317.60 o 9 2 0 45346.55 47980.61 529.56 o 10 2 0 21071.30 21806.53 234.20 o 11 2 0 24586.83 24830.13 313.65 o 12 2 0 8.69 86.39 28.13 o 13 2 0 48.32 73.59 15.65 o 14 2 0 577.70 517.25 22.87 o 15 2 0 2.04 4.10 15.33 o 16 2 0 578.13 855.89 143.83 o 17 2 0 3385.67 3298.03 61.17 o 18 2 0 725.41 616.51 31.56 o 19 2 0 440.55 420.60 33.93 o 20 2 0 3594.88 3542.10 85.26 o 21 2 0 3587.37 3632.97 88.30 o 22 2 0 2510.65 2240.57 69.84 o 23 2 0 1374.48 1336.47 56.94 o 24 2 0 718.21 758.51 48.14 o 25 2 0 57.49 159.43 41.86 o 26 2 0 2.75 -4.99 35.73 o 1 3 0 36.84 51.04 14.91 o 2 3 0 2534.17 2635.74 42.37 o 3 3 0 5465.93 4799.74 61.02 o 4 3 0 68299.22 73598.88 807.43 o 5 3 0 32905.66 33169.48 380.19 o 6 3 0 2502.16 2505.56 38.73 o 7 3 0 1042.20 1059.07 23.76 o 8 3 0 14347.78 14593.43 162.30 o 9 3 0 13612.61 13682.71 155.81 o 10 3 0 1136.61 1146.68 28.25 o 11 3 0 12232.60 12015.15 150.80 o 12 3 0 4454.66 4488.14 70.31 o 13 3 0 153.66 120.67 20.57 o 14 3 0 499.08 529.55 28.64 o 15 3 0 5916.96 5877.17 98.89 o 16 3 0 10903.63 10623.31 156.67 o 17 3 0 718.74 793.55 36.63 o 18 3 0 35.66 70.51 32.79 o 19 3 0 40.26 52.22 26.29 o 20 3 0 123.21 160.31 34.94 o 21 3 0 8.42 -14.76 28.90 o 22 3 0 5.07 89.90 84.76 o 23 3 0 1431.75 1456.37 66.65 o 24 3 0 2557.95 2352.62 83.22 o 25 3 0 222.18 299.95 42.12 o 0 4 0 844.19 911.37 55.53 o 1 4 0 1574.83 1244.75 34.60 o 2 4 0 32232.71 32738.50 344.97 o 3 4 0 4408.25 3864.77 55.71 o 4 4 0 348.96 364.25 31.39 o 5 4 0 3101.42 2725.97 44.30 o 6 4 0 14869.72 14615.43 164.83 o 7 4 0 6714.74 6662.36 85.15 o 8 4 0 1595.40 1828.30 226.20 o 9 4 0 1.27 115.01 17.93 o 10 4 0 25108.16 24665.31 333.79 o 11 4 0 38.05 115.06 32.27 o 12 4 0 1716.55 1624.45 61.87 o 13 4 0 1428.94 1258.43 41.12 o 14 4 0 5659.97 5486.58 96.23 o 15 4 0 2403.05 2290.72 76.55 o 16 4 0 56.10 493.79 161.30 o 17 4 0 3801.47 3741.37 79.13 o 18 4 0 4155.50 4078.70 84.78 o 19 4 0 10.22 -5.09 26.17 o 20 4 0 192.78 235.83 32.22 o 21 4 0 1.01 -2.29 29.66 o 22 4 0 392.47 412.39 44.86 o 23 4 0 10.54 4.68 35.87 o 24 4 0 1.88 -35.83 36.92 o 1 5 0 3003.03 2717.15 53.15 o 2 5 0 135.65 103.46 17.28 o 3 5 0 427.85 429.61 30.45 o 4 5 0 12316.99 11336.33 153.25 o 5 5 0 4441.07 4265.28 71.10 o 6 5 0 898.31 724.66 32.82 o 7 5 0 8168.88 8074.51 112.37 o 8 5 0 2680.52 2621.70 53.10 o 9 5 0 6312.31 5934.33 123.90 o 10 5 0 279.58 261.83 27.64 o 11 5 0 128.09 233.24 28.32 o 12 5 0 1702.33 1877.66 57.27 o 13 5 0 4228.44 4275.31 83.35 o 14 5 0 199.39 308.54 42.25 o 15 5 0 256.60 358.31 30.93 o 16 5 0 2294.42 2199.18 59.30 o 17 5 0 386.45 387.63 36.73 o 18 5 0 46.30 61.24 30.69 o 19 5 0 796.66 849.79 48.77 o 20 5 0 28.32 26.32 38.21 o 21 5 0 313.79 407.99 48.93 o 22 5 0 0.34 25.75 47.51 o 0 6 0 347.11 322.27 36.82 o 1 6 0 2016.52 1888.42 41.84 o 2 6 0 909.56 802.64 35.61 o 3 6 0 5.36 27.30 52.46 o 4 6 0 0.18 -32.18 22.76 o 5 6 0 971.84 996.53 38.84 o 6 6 0 734.45 686.32 36.90 o 7 6 0 6920.72 6493.30 109.40 o 8 6 0 72.20 207.88 57.03 o 9 6 0 2189.30 1967.08 62.25 o 10 6 0 2035.40 1983.68 63.35 o 11 6 0 1713.22 1693.52 58.74 o 12 6 0 47.14 91.61 34.56 o 13 6 0 3108.89 3089.33 80.46 o 14 6 0 6.70 88.27 31.48 o 15 6 0 644.84 669.81 44.23 o 16 6 0 3.10 35.82 31.83 o 17 6 0 265.91 266.04 37.56 o 18 6 0 23.57 73.58 37.64 o 19 6 0 1264.28 1183.37 62.99 o 20 6 0 1.64 92.25 41.36 o 1 7 0 3182.02 3104.33 87.85 o 2 7 0 978.58 923.26 47.35 o 3 7 0 463.35 446.95 39.75 o 4 7 0 437.73 357.41 37.22 o 5 7 0 1634.29 1448.48 55.82 o 6 7 0 1233.74 1220.03 52.99 o 7 7 0 1569.35 1431.62 64.56 o 8 7 0 2.52 -29.29 32.16 o 9 7 0 179.16 221.50 48.93 o 10 7 0 65.24 128.08 44.16 o 11 7 0 25.95 34.99 34.68 o 12 7 0 9.41 55.83 37.65 o 13 7 0 1173.53 1214.21 64.93 o 14 7 0 467.04 610.33 60.71 o 15 7 0 312.04 344.16 47.43 o 16 7 0 339.05 405.10 55.28 o 17 7 0 10.04 134.78 48.89 o 0 8 0 850.88 753.05 84.99 o 1 8 0 259.57 238.44 49.76 o 2 8 0 584.58 560.83 54.26 o 3 8 0 523.27 564.05 60.55 o 4 8 0 89.70 81.79 60.05 o 5 8 0 241.62 299.76 38.08 o 6 8 0 7.76 52.68 35.97 o 7 8 0 785.28 869.58 55.36 o 8 8 0 170.97 256.73 42.52 o 9 8 0 10.96 75.25 39.57 o 10 8 0 477.82 433.39 48.14 o 11 8 0 59.73 42.02 42.35 o 12 8 0 124.91 157.90 43.02 o 13 8 0 558.94 636.41 59.03 o 1 9 0 219.07 315.82 51.69 o 2 9 0 68.13 91.83 46.33 o 3 9 0 409.92 511.26 59.69 o 4 9 0 231.37 251.01 59.64 o 5 9 0 18.19 138.63 66.31 o 6 9 0 52.63 141.64 56.20 o -27 0 1 454.92 536.74 91.50 o -25 0 1 2736.73 2684.17 99.39 o -23 0 1 2.73 42.15 35.08 o -21 0 1 11632.72 11499.84 242.84 o -19 0 1 2010.82 1901.80 74.37 o -17 0 1 2077.63 2127.17 105.37 o -15 0 1 1348.84 1451.10 51.68 o -13 0 1 33877.11 37451.42 555.69 o -11 0 1 4663.89 5288.40 94.13 o -9 0 1 52.48 75.07 13.06 o -7 0 1 1573.00 1824.16 38.10 o -5 0 1 39747.19 45558.71 657.23 o -3 0 1 802.99 787.15 17.64 o 1 0 1 661.97 393.61 107.53 o 3 0 1 184.75 159.74 9.86 o 5 0 1 5739.14 6342.26 100.10 o 7 0 1 8884.75 9043.21 142.87 o 9 0 1 1058.65 964.40 27.87 o 11 0 1 875.85 684.83 108.07 o 13 0 1 304.35 376.50 24.83 o 15 0 1 36867.75 40861.73 711.00 o 17 0 1 36.21 -8.47 44.96 o 19 0 1 6111.53 6266.32 152.99 o 21 0 1 866.97 879.28 55.97 o 23 0 1 780.25 859.83 58.77 o 25 0 1 126.49 77.37 47.56 o -27 1 1 929.12 953.63 64.60 o -26 1 1 183.45 331.58 43.66 o -25 1 1 19.46 67.03 32.01 o -24 1 1 180.30 275.61 42.94 o -23 1 1 775.06 865.15 49.29 o -22 1 1 550.64 502.51 35.05 o -21 1 1 1553.52 1799.15 53.44 o -20 1 1 1080.77 1322.45 46.31 o -19 1 1 16886.45 16670.64 228.70 o -18 1 1 664.88 638.52 32.16 o -17 1 1 147.33 159.60 20.23 o -16 1 1 2520.18 2639.72 50.74 o -15 1 1 11629.23 12421.50 209.67 o -14 1 1 1250.43 1283.88 28.36 o -13 1 1 19.72 83.97 12.70 o -12 1 1 1294.30 1206.13 28.58 o -11 1 1 852.60 872.73 54.18 o -10 1 1 9654.04 8981.39 103.36 o -9 1 1 6609.85 6713.49 92.45 o -8 1 1 5369.96 5507.90 65.83 o -7 1 1 9170.65 9330.25 103.49 o -6 1 1 18.17 77.43 8.41 o -5 1 1 1491.32 1565.02 22.70 o -4 1 1 694.80 759.38 14.22 o -3 1 1 482.77 505.50 17.84 o -2 1 1 17172.34 18654.40 278.15 o -1 1 1 3872.92 4015.75 52.26 o 0 1 1 2727.67 2708.36 31.47 o 1 1 1 68925.48 82397.55 1023.07 o 2 1 1 27091.30 29680.86 325.92 o 3 1 1 781.35 727.40 17.73 o 4 1 1 1069.82 1164.93 24.93 o 5 1 1 9323.78 11251.93 357.48 o 6 1 1 412.47 308.31 14.85 o 7 1 1 8.16 17.18 9.96 o 8 1 1 834.45 943.35 44.21 o 9 1 1 8885.48 9462.09 116.92 o 10 1 1 6237.02 6509.86 86.50 o 11 1 1 18977.49 20794.31 241.54 o 12 1 1 2057.24 1931.49 40.77 o 13 1 1 16658.20 16683.36 200.82 o 14 1 1 51.88 170.74 24.07 o 15 1 1 252.74 276.65 20.77 o 16 1 1 11.29 -8.44 39.29 o 17 1 1 2262.95 2140.36 52.68 o 18 1 1 835.43 837.83 36.80 o 19 1 1 541.35 496.95 33.20 o 20 1 1 185.07 270.93 29.70 o 21 1 1 10321.35 10305.00 177.57 o 22 1 1 1963.20 2004.51 65.88 o 23 1 1 100.46 165.85 43.92 o 24 1 1 845.64 787.43 47.28 o 25 1 1 2276.27 2171.45 72.08 o 26 1 1 170.27 228.25 39.78 o -26 2 1 46.53 89.95 39.62 o -25 2 1 2578.27 2542.33 87.66 o -24 2 1 2062.17 1965.28 76.23 o -23 2 1 1680.58 1713.08 73.18 o -22 2 1 4640.42 4435.05 99.77 o -21 2 1 2926.43 2981.76 77.76 o -20 2 1 237.97 283.61 31.05 o -19 2 1 16.64 -0.17 20.92 o -18 2 1 1396.92 1256.88 36.96 o -17 2 1 870.11 1081.98 49.07 o -16 2 1 584.65 524.33 25.22 o -15 2 1 3835.99 3816.82 68.58 o -14 2 1 3230.50 2926.15 52.37 o -13 2 1 3958.28 3953.76 62.65 o -12 2 1 82.36 66.02 12.70 o -11 2 1 5883.84 5568.97 72.55 o -10 2 1 21926.43 22983.30 245.65 o -9 2 1 483.52 629.91 21.80 o -8 2 1 12676.50 13922.33 152.73 o -7 2 1 611.41 607.01 29.05 o -6 2 1 4338.37 4734.37 58.54 o -5 2 1 60861.33 68466.64 845.06 o -4 2 1 38690.00 40824.16 419.21 o -3 2 1 855.46 822.44 41.48 o -2 2 1 1011.91 1103.38 27.91 o -1 2 1 11.43 98.57 36.22 o 0 2 1 20394.39 21670.43 225.68 o 1 2 1 12883.55 13576.14 144.68 o 2 2 1 12295.76 12643.67 156.40 o 3 2 1 173.69 303.70 38.33 o 4 2 1 103.82 30.65 14.47 o 5 2 1 9988.81 9652.44 128.62 o 6 2 1 45681.05 48347.72 496.16 o 7 2 1 43401.02 46852.95 482.58 o 8 2 1 11604.18 11817.45 142.90 o 9 2 1 10574.44 11125.15 136.64 o 10 2 1 5498.12 5092.64 72.79 o 11 2 1 1942.33 2312.92 46.26 o 12 2 1 10342.24 10380.27 132.67 o 13 2 1 2048.88 2076.16 47.47 o 14 2 1 103.23 98.68 17.08 o 15 2 1 6069.12 6023.25 89.61 o 16 2 1 4256.41 4458.12 73.71 o 17 2 1 1946.60 1946.05 50.53 o 18 2 1 2645.96 2491.63 66.73 o 19 2 1 1866.18 1851.49 58.81 o 20 2 1 85.00 117.72 32.70 o 21 2 1 727.63 723.67 44.69 o 22 2 1 2.62 8.83 31.86 o 23 2 1 249.88 360.85 39.93 o 24 2 1 2435.58 2363.33 77.14 o 25 2 1 118.21 181.24 37.74 o -26 3 1 49.35 71.01 38.01 o -25 3 1 631.87 630.67 51.12 o -24 3 1 1133.20 1047.19 58.71 o -23 3 1 605.03 567.71 55.11 o -22 3 1 1251.78 950.49 54.61 o -21 3 1 852.46 800.93 45.41 o -20 3 1 17.80 -9.67 25.15 o -19 3 1 870.57 763.91 46.48 o -18 3 1 1739.33 1527.11 47.18 o -17 3 1 4331.77 4098.60 114.45 o -16 3 1 6086.94 5875.23 106.46 o -15 3 1 31.80 223.36 57.74 o -14 3 1 473.86 461.77 41.55 o -13 3 1 618.85 585.30 29.98 o -12 3 1 1983.15 1867.91 42.87 o -11 3 1 1181.27 1315.11 115.73 o -10 3 1 21.46 49.15 19.46 o -9 3 1 13745.62 13279.03 149.74 o -8 3 1 3294.10 3290.14 48.32 o -7 3 1 48.25 55.13 18.08 o -6 3 1 168.02 194.08 14.93 o -5 3 1 14222.40 14634.97 184.19 o -4 3 1 5796.03 5470.33 68.28 o -3 3 1 8772.81 9013.30 126.06 o -2 3 1 17806.95 18184.15 194.96 o -1 3 1 3320.03 3073.84 54.46 o 0 3 1 2135.81 2146.90 37.74 o 1 3 1 464.91 498.54 57.54 o 2 3 1 2814.25 2441.51 36.59 o 3 3 1 4632.00 4378.30 61.14 o 4 3 1 34029.07 36441.73 380.30 o 5 3 1 9003.99 8775.37 135.39 o 6 3 1 138.05 184.19 20.03 o 7 3 1 5188.82 4758.23 63.53 o 8 3 1 29.03 62.14 20.01 o 9 3 1 3000.01 2954.53 45.39 o 10 3 1 8239.03 7491.46 92.78 o 11 3 1 15499.90 14854.14 181.80 o 12 3 1 88.03 59.04 17.27 o 13 3 1 122.45 246.70 31.51 o 14 3 1 579.42 587.81 30.91 o 15 3 1 5606.96 5517.23 95.75 o 16 3 1 2893.68 2770.85 63.30 o 17 3 1 41.26 276.96 130.74 o 18 3 1 4114.59 4006.97 81.78 o 19 3 1 2062.85 1938.00 62.27 o 20 3 1 914.02 814.19 44.16 o 21 3 1 213.36 157.24 34.26 o 22 3 1 1305.03 1129.14 52.63 o 23 3 1 1433.22 1371.58 60.01 o 24 3 1 538.10 417.09 45.48 o 25 3 1 275.01 256.51 42.67 o -24 4 1 29.62 34.54 36.87 o -23 4 1 1668.97 1483.18 67.97 o -22 4 1 857.48 812.89 53.80 o -21 4 1 46.54 -0.81 38.55 o -20 4 1 58.99 28.48 28.11 o -19 4 1 716.64 794.24 39.79 o -18 4 1 1209.85 1287.97 55.96 o -17 4 1 61.44 166.05 38.65 o -16 4 1 507.52 574.68 34.71 o -15 4 1 10385.34 10129.07 152.15 o -14 4 1 93.37 173.56 28.10 o -13 4 1 297.62 416.14 46.06 o -12 4 1 2051.07 2018.85 82.86 o -11 4 1 3133.43 3041.18 110.56 o -10 4 1 5455.83 5515.49 75.42 o -9 4 1 1152.61 997.62 29.96 o -8 4 1 6570.15 6655.12 85.74 o -7 4 1 739.77 731.04 40.51 o -6 4 1 3558.55 3401.47 55.29 o -5 4 1 593.03 508.64 22.99 o -4 4 1 3945.52 3553.56 52.46 o -3 4 1 20321.04 19112.06 208.82 o -2 4 1 3137.36 2826.41 45.12 o -1 4 1 80.61 122.76 74.15 o 0 4 1 411.62 415.60 42.46 o 1 4 1 225.69 264.17 48.79 o 2 4 1 7889.96 7222.45 89.27 o 3 4 1 559.19 540.36 49.64 o 4 4 1 4291.67 4222.58 59.00 o 5 4 1 18360.92 17989.92 198.26 o 6 4 1 727.16 734.96 27.83 o 7 4 1 1898.74 1701.56 35.99 o 8 4 1 2587.09 2509.41 43.08 o 9 4 1 7441.94 7376.02 102.04 o 10 4 1 3232.05 2826.82 104.72 o 11 4 1 33.24 120.79 22.53 o 12 4 1 2680.07 2711.95 62.16 o 13 4 1 1236.25 1357.46 44.05 o 14 4 1 1270.88 1293.73 49.21 o 15 4 1 30.71 137.43 27.50 o 16 4 1 2952.71 2869.18 67.67 o 17 4 1 11783.31 11336.85 171.44 o 18 4 1 140.69 198.57 30.60 o 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