#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228340.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228340_Fobs loop_ _publ_author_name 'Salam, Md. Abdus' 'Affan, Md. Abu' 'Ahmad, Fasihuddin B.' 'Tahir, M. Ibrahim Mohamed' 'Tiekink, Edward R. T.' _publ_section_title ; Dichlorido{4-cyclohexyl-1-[1-(2-pyridyl-\kN)ethylidene]thiosemicarbazidato-\k^2^N^1^,S}phenyltin(IV) ; _journal_coeditor_code HB5715 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1503 _journal_page_last m1504 _journal_volume 66 _journal_year 2010 _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 109.630 _cell_angle_gamma 90.000 _cell_length_a 11.5213 _cell_length_b 13.3795 _cell_length_c 15.2648 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5715Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in space group P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.01 _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 97747.57 90381.39 1211.36 o 4 0 0 21873.27 22169.56 428.17 o 6 0 0 8361.67 8909.65 191.22 o 8 0 0 2109.77 2120.71 66.22 o 10 0 0 54.71 57.56 12.53 o 12 0 0 103.65 91.83 22.63 o 1 1 0 44645.00 42854.09 427.34 o 2 1 0 3399.42 3367.20 39.86 o 3 1 0 2346.26 2294.95 28.87 o 4 1 0 3020.82 3164.11 41.54 o 5 1 0 15128.75 15306.05 188.42 o 6 1 0 3260.19 3227.37 50.80 o 7 1 0 2509.42 2496.94 45.74 o 8 1 0 349.89 344.87 19.41 o 9 1 0 78.13 105.07 18.82 o 10 1 0 1732.47 1769.12 44.34 o 11 1 0 261.99 241.92 19.57 o 12 1 0 1188.60 1106.61 50.50 o 0 2 0 29629.33 29696.41 299.06 o 1 2 0 2037.52 2079.66 22.11 o 2 2 0 5695.40 5676.10 101.78 o 3 2 0 157.43 148.01 5.42 o 4 2 0 10978.59 11134.77 140.57 o 5 2 0 12674.15 12329.89 184.85 o 6 2 0 631.65 558.58 15.59 o 7 2 0 1431.26 1325.34 31.18 o 8 2 0 269.08 280.69 15.04 o 9 2 0 7520.86 7657.12 105.83 o 10 2 0 424.64 464.56 28.75 o 11 2 0 2171.85 2222.59 60.71 o 12 2 0 47.96 37.09 10.53 o 1 3 0 1502.67 1453.50 15.83 o 2 3 0 66.45 85.50 4.15 o 3 3 0 23.98 15.02 2.54 o 4 3 0 12513.71 12348.46 154.63 o 5 3 0 682.78 577.14 15.63 o 6 3 0 7446.06 7505.58 127.36 o 7 3 0 264.40 279.22 11.12 o 8 3 0 8271.54 8266.47 117.57 o 9 3 0 138.23 176.86 16.26 o 10 3 0 14216.54 13994.28 192.68 o 11 3 0 84.91 54.20 11.89 o 12 3 0 3075.72 3162.07 78.34 o 0 4 0 1185.20 1273.54 29.23 o 1 4 0 838.45 860.27 10.12 o 2 4 0 846.57 957.50 13.48 o 3 4 0 2756.34 2740.91 48.97 o 4 4 0 101.47 125.92 13.43 o 5 4 0 33206.18 32384.25 383.38 o 6 4 0 72.53 69.85 8.34 o 7 4 0 6294.68 6485.37 84.71 o 8 4 0 114.00 108.49 12.26 o 9 4 0 20147.35 19994.03 251.61 o 10 4 0 9.74 28.23 10.70 o 11 4 0 4437.31 4286.93 90.75 o 12 4 0 2.26 13.73 9.72 o 1 5 0 13773.33 13959.15 110.34 o 2 5 0 1446.38 1556.64 17.40 o 3 5 0 1423.80 1334.68 18.10 o 4 5 0 11398.00 11254.58 150.69 o 5 5 0 3237.39 3155.39 49.96 o 6 5 0 12794.03 12566.14 190.74 o 7 5 0 997.74 1013.12 32.00 o 8 5 0 10537.55 10171.95 143.79 o 9 5 0 720.16 771.21 40.79 o 10 5 0 9055.37 9184.63 181.28 o 11 5 0 16.91 22.64 10.61 o 12 5 0 782.37 905.34 55.04 o 0 6 0 48623.71 47876.18 488.28 o 1 6 0 427.35 408.96 10.90 o 2 6 0 5367.02 5249.87 43.45 o 3 6 0 248.89 315.47 7.08 o 4 6 0 6515.99 6069.40 89.32 o 5 6 0 5235.60 4892.86 87.39 o 6 6 0 3049.45 2992.73 51.61 o 7 6 0 145.28 181.84 15.04 o 8 6 0 229.90 217.69 15.72 o 9 6 0 5990.21 6206.21 105.91 o 10 6 0 249.22 280.68 20.76 o 11 6 0 687.38 687.92 47.15 o 1 7 0 34879.16 34551.23 258.41 o 2 7 0 760.09 891.59 15.39 o 3 7 0 6328.01 6049.52 62.79 o 4 7 0 125.04 103.75 7.50 o 5 7 0 9840.03 9716.72 175.68 o 6 7 0 199.21 179.19 13.10 o 7 7 0 1514.56 1445.39 40.17 o 8 7 0 66.54 69.91 12.26 o 9 7 0 8.41 -1.51 10.80 o 10 7 0 1221.87 1242.95 63.65 o 11 7 0 89.61 53.04 14.24 o 0 8 0 49423.89 48623.05 844.39 o 1 8 0 252.56 274.59 9.01 o 2 8 0 11326.09 11016.09 97.69 o 3 8 0 1719.43 1844.41 26.71 o 4 8 0 19551.92 19788.36 218.13 o 5 8 0 933.45 949.86 23.46 o 6 8 0 4211.11 4189.07 116.08 o 7 8 0 466.55 444.37 26.67 o 8 8 0 454.97 463.48 28.47 o 9 8 0 161.86 140.15 18.58 o 10 8 0 456.57 430.40 31.01 o 11 8 0 624.30 609.75 49.89 o 1 9 0 9702.37 9737.86 88.07 o 2 9 0 622.69 617.93 15.91 o 3 9 0 6041.97 6108.50 66.65 o 4 9 0 2741.71 2747.46 47.32 o 5 9 0 6687.76 6473.59 97.44 o 6 9 0 2433.68 2477.73 52.72 o 7 9 0 821.64 819.37 29.81 o 8 9 0 2453.83 2412.00 92.21 o 9 9 0 111.02 128.53 18.38 o 10 9 0 1853.40 1944.99 82.32 o 0 10 0 26734.94 27436.33 303.08 o 1 10 0 317.55 285.12 12.16 o 2 10 0 4251.33 4390.36 52.44 o 3 10 0 545.25 574.45 16.93 o 4 10 0 1439.86 1406.21 33.26 o 5 10 0 3127.00 3090.94 59.59 o 6 10 0 59.87 55.90 14.51 o 7 10 0 2999.18 3074.94 63.66 o 8 10 0 777.52 756.04 31.02 o 9 10 0 9064.26 9270.59 220.66 o 10 10 0 56.23 93.73 32.80 o 1 11 0 150.53 153.68 9.49 o 2 11 0 205.43 191.09 10.15 o 3 11 0 1079.07 1071.75 27.16 o 4 11 0 6321.31 6342.57 86.53 o 5 11 0 564.77 562.76 24.28 o 6 11 0 2617.43 2615.54 66.96 o 7 11 0 43.38 29.50 10.27 o 8 11 0 3907.46 3983.97 104.30 o 9 11 0 8.11 31.76 13.05 o 0 12 0 281.05 337.15 24.22 o 1 12 0 79.48 85.23 7.47 o 2 12 0 1169.78 1128.78 33.66 o 3 12 0 1308.74 1221.77 30.27 o 4 12 0 532.65 533.88 21.81 o 5 12 0 7621.78 7525.95 124.22 o 6 12 0 1040.23 1082.42 41.32 o 7 12 0 604.96 606.04 31.92 o 8 12 0 7.44 -0.96 11.40 o 1 13 0 4959.47 5033.81 71.92 o 2 13 0 275.91 240.94 16.48 o 3 13 0 3180.83 3057.48 70.51 o 4 13 0 1641.03 1708.62 66.41 o 5 13 0 427.14 420.48 30.09 o 6 13 0 355.97 381.79 29.40 o 7 13 0 22.42 22.94 10.03 o 0 14 0 7949.33 8003.22 165.15 o 1 14 0 45.27 37.69 9.54 o 2 14 0 3113.80 3179.74 72.63 o 3 14 0 14.31 9.32 12.50 o 4 14 0 2898.09 2909.97 82.30 o 5 14 0 1891.65 1978.95 76.41 o 6 14 0 612.19 658.62 39.45 o 1 15 0 7156.29 7207.88 177.45 o 2 15 0 335.30 350.19 26.75 o 3 15 0 2186.96 2289.17 84.47 o 4 15 0 14.78 13.30 16.76 o -13 0 1 767.10 784.93 86.57 o -11 0 1 7213.64 7291.80 206.59 o -9 0 1 9384.62 9600.06 251.99 o -7 0 1 712.32 768.83 32.30 o -5 0 1 12520.25 12795.50 148.91 o -3 0 1 19504.87 21551.53 295.39 o 1 0 1 11880.07 11742.42 256.78 o 3 0 1 68048.98 69466.82 1000.38 o 5 0 1 30865.50 30575.47 457.61 o 7 0 1 3431.47 3437.14 81.38 o 9 0 1 11319.48 11472.43 226.44 o 11 0 1 943.87 903.25 63.80 o -13 1 1 113.72 68.71 15.21 o -12 1 1 518.91 500.18 33.36 o -11 1 1 291.89 271.96 20.94 o -10 1 1 7075.10 7217.20 104.33 o -9 1 1 246.11 242.02 15.01 o -8 1 1 50.08 49.46 6.70 o -7 1 1 891.02 984.43 26.08 o -6 1 1 7308.01 7292.80 83.49 o -5 1 1 3229.76 3260.22 38.21 o -4 1 1 1285.80 1254.90 20.93 o -3 1 1 3375.91 3663.90 63.09 o -2 1 1 5006.82 5196.35 78.68 o -1 1 1 317.53 405.64 8.24 o 1 1 1 5522.83 5389.47 55.71 o 2 1 1 28732.89 28690.62 486.37 o 3 1 1 6350.53 6731.20 126.17 o 4 1 1 47955.56 47061.58 682.27 o 5 1 1 1147.87 1243.73 27.08 o 6 1 1 740.63 655.25 20.46 o 7 1 1 33.55 30.32 5.92 o 8 1 1 5488.77 5609.75 83.19 o 9 1 1 782.48 788.77 28.65 o 10 1 1 3196.09 3176.71 63.22 o 11 1 1 2.29 10.88 8.57 o 12 1 1 906.98 917.03 46.81 o -13 2 1 1252.15 1274.00 66.51 o -12 2 1 103.48 130.73 15.55 o -11 2 1 3669.52 3784.49 81.64 o -10 2 1 330.05 349.17 22.37 o -9 2 1 6326.20 6297.30 156.76 o -8 2 1 4588.91 4657.59 70.70 o -7 2 1 870.81 875.62 24.10 o -6 2 1 4318.71 4426.95 52.44 o -5 2 1 3491.34 3339.49 50.30 o -4 2 1 9401.73 9414.83 115.05 o -3 2 1 24.12 28.71 3.19 o -2 2 1 10921.94 11080.08 108.67 o -1 2 1 4745.98 4991.55 37.86 o 0 2 1 25347.27 25432.22 223.51 o 1 2 1 381.41 434.48 9.44 o 2 2 1 691.80 790.54 12.09 o 3 2 1 4497.28 4618.56 76.48 o 4 2 1 2096.99 2206.77 37.95 o 5 2 1 14683.34 14874.79 146.98 o 6 2 1 595.98 564.03 18.63 o 7 2 1 1134.83 1061.69 31.07 o 8 2 1 21.14 23.05 5.91 o 9 2 1 11140.60 11174.54 141.65 o 10 2 1 116.03 101.70 14.46 o 11 2 1 1229.44 1197.86 44.26 o 12 2 1 3.36 6.49 11.48 o -12 3 1 211.88 224.97 20.26 o -11 3 1 20.04 43.39 12.66 o -10 3 1 1985.50 1989.84 54.34 o -9 3 1 1057.79 1117.60 37.54 o -8 3 1 309.91 338.41 18.50 o -7 3 1 3971.09 3952.48 52.45 o -6 3 1 2374.12 2396.63 44.29 o -5 3 1 17896.46 17168.85 151.27 o -4 3 1 116.64 116.17 6.65 o -3 3 1 3087.24 2952.60 30.27 o -2 3 1 982.30 1060.41 12.01 o -1 3 1 30338.51 30448.01 184.45 o 0 3 1 5860.16 6234.65 53.70 o 1 3 1 298.91 257.24 4.99 o 2 3 1 1185.36 1334.41 15.73 o 3 3 1 12388.38 12466.79 128.67 o 4 3 1 2316.50 2383.60 55.13 o 5 3 1 5819.22 6011.61 93.94 o 6 3 1 50.73 40.71 3.93 o 7 3 1 39.29 59.70 7.42 o 8 3 1 259.66 250.00 14.53 o 9 3 1 2831.04 2730.44 64.14 o 10 3 1 136.31 161.85 17.17 o 11 3 1 98.75 102.09 14.97 o 12 3 1 36.77 52.85 12.87 o -12 4 1 716.46 671.27 38.89 o -11 4 1 35.25 27.50 12.37 o -10 4 1 42.17 48.19 13.84 o -9 4 1 45.48 53.99 10.53 o -8 4 1 2374.15 2322.13 42.48 o -7 4 1 25.58 25.92 3.66 o -6 4 1 17924.28 17955.47 238.65 o -5 4 1 9.96 17.58 4.82 o -4 4 1 19932.94 20193.08 328.06 o -3 4 1 34.04 41.01 3.52 o -2 4 1 6436.48 6411.59 61.33 o -1 4 1 18.67 36.01 2.20 o 0 4 1 32604.85 32765.34 240.44 o 1 4 1 37.21 55.33 3.14 o 2 4 1 13.03 46.89 3.57 o 3 4 1 753.75 800.14 16.70 o 4 4 1 6416.64 6245.70 69.09 o 5 4 1 62.69 70.02 5.68 o 6 4 1 478.66 488.48 22.95 o 7 4 1 8.24 9.76 2.27 o 8 4 1 73.22 81.39 12.31 o 9 4 1 0.07 45.42 12.42 o 10 4 1 2423.38 2541.46 64.76 o 11 4 1 0.33 7.66 9.11 o 12 4 1 492.07 518.62 31.52 o -12 5 1 1099.12 1055.58 54.26 o -11 5 1 244.38 219.03 31.75 o -10 5 1 1068.81 1133.04 43.15 o -9 5 1 135.12 150.09 14.61 o -8 5 1 91.31 62.17 10.49 o -7 5 1 3722.98 3758.46 67.86 o -6 5 1 1068.79 1150.70 31.11 o -5 5 1 21047.70 21373.17 238.29 o -4 5 1 110.69 118.77 7.21 o -3 5 1 4069.71 4023.06 44.74 o -2 5 1 261.66 271.09 5.56 o -1 5 1 45452.46 45152.18 303.79 o 0 5 1 98.04 117.83 4.24 o 1 5 1 11319.75 11541.52 94.27 o 2 5 1 2020.71 2163.70 43.36 o 3 5 1 2458.76 2427.35 32.92 o 4 5 1 6147.57 6385.96 88.48 o 5 5 1 1443.94 1449.68 34.72 o 6 5 1 233.48 211.04 15.86 o 7 5 1 892.76 881.25 30.54 o 8 5 1 1594.39 1573.95 47.74 o 9 5 1 398.36 471.37 32.30 o 10 5 1 340.83 344.31 23.31 o 11 5 1 31.64 39.31 10.55 o -12 6 1 165.35 142.10 22.62 o -11 6 1 1221.65 1237.87 62.58 o -10 6 1 605.58 600.84 34.44 o -9 6 1 1448.66 1547.59 44.89 o -8 6 1 1044.97 1040.64 39.75 o -7 6 1 408.36 459.68 18.76 o -6 6 1 4332.36 4311.66 65.76 o -5 6 1 2493.79 2543.71 47.01 o -4 6 1 8953.19 8969.02 165.57 o -3 6 1 2552.13 2719.08 35.81 o -2 6 1 4106.84 4183.91 33.48 o -1 6 1 11.05 24.50 3.41 o 0 6 1 17412.54 17237.84 122.45 o 1 6 1 1696.74 1720.97 22.54 o 2 6 1 1146.80 1169.11 20.48 o 3 6 1 8344.47 8762.43 74.61 o 4 6 1 9716.20 9897.83 125.74 o 5 6 1 3340.27 3246.92 58.38 o 6 6 1 1879.47 1907.45 40.39 o 7 6 1 512.21 484.73 20.76 o 8 6 1 249.38 236.40 16.02 o 9 6 1 5020.90 5033.90 101.76 o 10 6 1 197.28 189.29 26.57 o 11 6 1 232.27 259.80 29.59 o -11 7 1 137.87 83.51 20.22 o -10 7 1 8194.74 8497.93 157.35 o -9 7 1 63.26 39.52 17.61 o -8 7 1 1032.64 1056.10 35.46 o -7 7 1 224.86 184.54 18.39 o -6 7 1 5675.53 5561.53 106.21 o -5 7 1 4318.48 4535.67 73.27 o -4 7 1 1056.23 1050.39 15.24 o -3 7 1 1270.87 1362.09 19.13 o -2 7 1 1629.80 1719.31 24.18 o -1 7 1 3451.81 3324.23 32.58 o 0 7 1 3284.81 3209.13 33.65 o 1 7 1 21.36 21.07 3.80 o 2 7 1 3079.43 3204.59 36.31 o 3 7 1 1712.42 1741.53 25.14 o 4 7 1 15838.50 15423.10 154.03 o 5 7 1 2168.23 2168.58 45.26 o 6 7 1 1678.68 1654.94 45.88 o 7 7 1 514.03 478.13 22.74 o 8 7 1 4745.03 4792.74 103.88 o 9 7 1 73.46 45.77 10.34 o 10 7 1 2396.20 2380.08 75.09 o 11 7 1 38.57 3.79 12.29 o -11 8 1 4102.29 4043.96 124.45 o -10 8 1 95.44 67.31 13.69 o -9 8 1 6928.98 6946.69 153.38 o -8 8 1 74.61 77.80 12.23 o -7 8 1 294.17 301.70 18.89 o -6 8 1 152.80 157.60 13.51 o -5 8 1 7382.76 7412.27 90.88 o -4 8 1 139.91 137.36 5.27 o -3 8 1 42.31 60.56 5.26 o -2 8 1 61.64 68.02 4.48 o -1 8 1 152.44 157.46 5.24 o 0 8 1 1092.56 1304.95 18.29 o 1 8 1 1669.37 1691.88 26.33 o 2 8 1 554.80 656.94 16.43 o 3 8 1 7027.79 6968.68 76.39 o 4 8 1 608.82 586.49 18.16 o 5 8 1 17010.46 16885.42 208.84 o 6 8 1 54.95 50.41 10.20 o 7 8 1 3786.36 3736.90 86.81 o 8 8 1 370.37 356.87 26.46 o 9 8 1 9907.33 10111.79 235.37 o 10 8 1 1.69 -22.82 18.99 o -10 9 1 3754.66 3734.71 97.16 o -9 9 1 145.31 150.37 18.92 o -8 9 1 782.66 751.39 32.14 o -7 9 1 1698.92 1611.75 42.25 o -6 9 1 6315.88 6387.62 128.14 o -5 9 1 4222.03 4193.85 69.18 o -4 9 1 1805.22 1824.96 28.02 o -3 9 1 2493.74 2646.99 34.77 o -2 9 1 990.79 1064.97 17.90 o -1 9 1 2668.19 2726.51 31.25 o 0 9 1 712.38 696.54 13.68 o 1 9 1 958.88 975.12 20.23 o 2 9 1 1391.38 1368.13 25.94 o 3 9 1 113.10 136.33 9.34 o 4 9 1 13574.39 13428.57 220.46 o 5 9 1 449.39 452.68 20.63 o 6 9 1 1693.19 1555.76 45.01 o 7 9 1 33.97 30.05 9.09 o 8 9 1 5282.19 5374.79 115.45 o 9 9 1 190.11 195.28 21.99 o 10 9 1 2894.69 2846.71 85.66 o -10 10 1 29.55 24.88 22.91 o -9 10 1 3444.23 3373.08 80.87 o -8 10 1 401.88 408.19 25.88 o -7 10 1 1526.86 1531.59 42.32 o -6 10 1 3176.82 3243.62 62.71 o -5 10 1 4175.43 4138.08 70.45 o -4 10 1 3049.93 2948.81 55.91 o -3 10 1 564.33 602.72 17.16 o -2 10 1 1177.21 1212.65 23.84 o -1 10 1 380.42 403.11 12.84 o 0 10 1 4397.32 4282.76 49.49 o 1 10 1 19.06 17.99 4.19 o 2 10 1 296.39 314.93 12.51 o 3 10 1 1426.58 1431.20 29.62 o 4 10 1 1612.20 1602.16 36.37 o 5 10 1 8862.80 8920.82 121.13 o 6 10 1 227.41 209.65 15.76 o 7 10 1 1003.19 940.61 33.97 o 8 10 1 249.18 241.61 24.94 o 9 10 1 4542.53 4630.63 133.34 o -9 11 1 0.95 20.02 12.82 o -8 11 1 80.40 80.56 13.47 o -7 11 1 4259.83 4173.50 87.69 o -6 11 1 1098.71 1088.32 40.19 o -5 11 1 6600.75 6747.92 99.91 o -4 11 1 2658.92 2772.76 50.21 o -3 11 1 51.39 56.01 7.13 o -2 11 1 3128.13 3244.95 41.81 o -1 11 1 6775.19 6823.37 81.92 o 0 11 1 1.13 9.44 5.01 o 1 11 1 1448.02 1535.33 29.76 o 2 11 1 123.84 110.45 8.06 o 3 11 1 562.23 561.62 21.02 o 4 11 1 2510.07 2603.91 49.87 o 5 11 1 53.74 56.15 9.45 o 6 11 1 14.79 18.56 7.62 o 7 11 1 63.84 56.55 9.94 o 8 11 1 61.04 62.37 23.44 o 9 11 1 416.68 452.48 59.35 o -8 12 1 2983.68 2946.18 75.87 o -7 12 1 2.95 6.87 8.93 o -6 12 1 7715.91 7582.14 127.79 o -5 12 1 106.19 104.94 17.56 o -4 12 1 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