#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/87/2008773.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_2008773_Fobs loop_ _publ_author_name 'Lo, K. M.' 'Kumar Das, V. G.' 'Ng, S. W.' _publ_section_title ; Hydroxotriphenyltin 2,6-bis(1H-benzimidazol-2-yl)pyridine hydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1234 _journal_page_last 1236 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.547 _cell_angle_gamma 90.000 _cell_length_a 12.2481 _cell_length_b 14.3767 _cell_length_c 19.1504 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file fg1540sup2.hkl _[local]_cod_data_source_block fg1540 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Triphenyltin hydroxide bis(benzimidazolyl)pyridine hydrate in P2(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.86 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 4090.21 3979.88 45.32 o 4 0 0 21416.10 20011.63 131.35 o 6 0 0 5712.10 5764.51 89.87 o 8 0 0 1505.65 1609.50 68.14 o 10 0 0 2486.27 2398.75 97.22 o 12 0 0 0.75 5.50 54.71 o 14 0 0 42.23 20.58 59.95 o 1 1 0 28527.43 33559.80 394.37 o 2 1 0 36.58 37.84 19.37 o 3 1 0 313.05 351.74 27.29 o 4 1 0 4487.06 4873.89 66.79 o 5 1 0 11481.41 11127.50 111.79 o 6 1 0 2964.31 3074.10 68.33 o 7 1 0 1.66 2.88 33.75 o 8 1 0 2636.19 2625.09 81.69 o 9 1 0 1506.05 1445.23 69.41 o 10 1 0 49.35 17.58 45.06 o 11 1 0 358.93 278.87 56.44 o 12 1 0 260.28 259.25 55.03 o 13 1 0 9.85 6.14 57.91 o 14 1 0 63.63 155.96 58.74 o 0 2 0 0.89 40.33 16.36 o 1 2 0 8565.19 9272.30 63.66 o 2 2 0 1671.01 1540.60 38.29 o 3 2 0 6092.56 6436.73 69.54 o 4 2 0 2204.79 2336.37 52.16 o 5 2 0 8.91 18.66 28.32 o 6 2 0 83.56 122.08 30.17 o 7 2 0 8643.28 9031.78 125.73 o 8 2 0 367.42 227.74 44.04 o 9 2 0 1276.03 1461.02 70.37 o 10 2 0 5.15 4.41 43.40 o 11 2 0 13.47 4.99 49.28 o 12 2 0 12.10 35.54 50.62 o 13 2 0 269.05 343.62 64.81 o 14 2 0 4.58 6.90 57.21 o 1 3 0 17442.05 17931.50 103.67 o 2 3 0 111462.34 134504.20 1214.62 o 3 3 0 9678.22 10681.87 93.89 o 4 3 0 7949.44 8732.58 94.98 o 5 3 0 8762.62 8988.12 107.06 o 6 3 0 6002.52 6148.27 99.58 o 7 3 0 416.59 308.78 43.14 o 8 3 0 3520.70 3614.21 94.92 o 9 3 0 206.98 167.40 48.32 o 10 3 0 40.01 4.54 45.25 o 11 3 0 741.41 723.48 68.20 o 12 3 0 211.37 222.30 59.12 o 13 3 0 0.88 40.14 52.03 o 0 4 0 27810.00 37024.12 142.22 o 1 4 0 2797.26 2883.12 51.33 o 2 4 0 8646.15 8702.09 94.09 o 3 4 0 13249.56 14750.97 117.22 o 4 4 0 2740.64 2877.11 61.42 o 5 4 0 1215.99 1294.33 48.90 o 6 4 0 3095.69 2916.23 72.61 o 7 4 0 90.50 109.43 34.32 o 8 4 0 238.71 244.23 49.15 o 9 4 0 273.49 224.22 51.39 o 10 4 0 1064.83 938.24 74.46 o 11 4 0 6.83 38.29 46.47 o 12 4 0 293.58 349.44 59.76 o 13 4 0 22.97 15.08 54.07 o 1 5 0 7983.38 8386.79 90.57 o 2 5 0 746.20 685.45 37.14 o 3 5 0 5919.18 6223.18 86.10 o 4 5 0 4586.04 4850.30 81.81 o 5 5 0 2242.19 2317.39 64.17 o 6 5 0 1488.81 1365.79 60.02 o 7 5 0 26.47 26.97 38.29 o 8 5 0 1126.22 1008.17 62.89 o 9 5 0 718.00 814.05 62.45 o 10 5 0 235.01 46.72 54.20 o 11 5 0 874.62 775.25 71.97 o 12 5 0 26.11 43.91 51.13 o 13 5 0 25.19 6.58 58.16 o 0 6 0 13260.11 18636.57 126.17 o 1 6 0 2926.19 3106.45 64.56 o 2 6 0 77.81 93.06 25.89 o 3 6 0 9215.38 9470.63 111.15 o 4 6 0 21252.45 23308.42 181.14 o 5 6 0 2917.38 2759.63 77.47 o 6 6 0 564.04 606.77 50.88 o 7 6 0 3127.51 2992.16 90.38 o 8 6 0 728.33 665.00 59.95 o 9 6 0 2142.69 2085.81 94.15 o 10 6 0 61.58 102.33 50.88 o 11 6 0 0.78 52.09 50.49 o 12 6 0 0.54 6.14 51.65 o 13 6 0 226.37 279.13 65.39 o 1 7 0 2302.28 2245.10 60.34 o 2 7 0 2161.40 2041.26 61.81 o 3 7 0 12.28 35.73 31.89 o 4 7 0 3328.52 3467.45 81.94 o 5 7 0 2.97 3.13 37.01 o 6 7 0 115.99 208.69 40.08 o 7 7 0 368.72 359.73 46.72 o 8 7 0 2327.46 2275.07 92.30 o 9 7 0 390.45 314.67 58.23 o 10 7 0 76.99 49.15 51.71 o 11 7 0 93.80 79.45 53.88 o 12 7 0 225.09 277.47 63.53 o 0 8 0 9458.09 11482.68 119.72 o 1 8 0 1.38 15.40 30.04 o 2 8 0 1095.86 1086.21 53.37 o 3 8 0 1.38 3.00 31.58 o 4 8 0 3804.56 3867.70 92.74 o 5 8 0 4.82 3.45 34.83 o 6 8 0 2190.17 2212.18 79.70 o 7 8 0 26.06 44.17 44.93 o 8 8 0 293.50 228.50 58.74 o 9 8 0 31.48 41.99 48.58 o 10 8 0 582.96 494.59 69.22 o 11 8 0 4.06 22.31 54.97 o 12 8 0 91.63 6.65 62.70 o 1 9 0 2847.02 2913.29 79.45 o 2 9 0 721.20 800.44 50.05 o 3 9 0 637.18 632.08 50.18 o 4 9 0 91.15 77.60 39.69 o 5 9 0 1572.45 1633.47 72.16 o 6 9 0 707.72 602.93 59.57 o 7 9 0 2784.41 2771.01 98.75 o 8 9 0 184.79 172.58 51.20 o 9 9 0 604.63 506.10 71.08 o 10 9 0 112.64 7.80 58.29 o 11 9 0 236.40 310.19 65.07 o 12 9 0 26.10 6.90 55.35 o 0 10 0 229.29 168.23 43.46 o 1 10 0 471.14 479.00 51.07 o 2 10 0 117.63 131.80 39.82 o 3 10 0 3661.27 3589.41 96.52 o 4 10 0 34.10 11.70 41.23 o 5 10 0 47.47 95.49 44.04 o 6 10 0 280.08 179.74 55.42 o 7 10 0 369.81 372.06 57.59 o 8 10 0 95.54 101.12 50.11 o 9 10 0 72.32 60.59 54.97 o 10 10 0 30.96 53.50 56.18 o 11 10 0 25.63 13.42 57.14 o 1 11 0 765.37 785.86 60.21 o 2 11 0 935.59 975.89 65.00 o 3 11 0 184.85 181.91 47.87 o 4 11 0 1024.38 888.58 69.29 o 5 11 0 687.30 719.13 60.53 o 6 11 0 178.98 216.23 51.77 o 7 11 0 0.22 5.18 43.85 o 8 11 0 354.61 465.32 62.51 o 9 11 0 30.10 80.73 52.92 o 10 11 0 13.76 6.52 55.93 o 0 12 0 511.67 629.59 56.69 o 1 12 0 10.82 4.35 43.02 o 2 12 0 277.41 352.44 51.65 o 3 12 0 103.17 81.62 48.00 o 4 12 0 437.77 517.92 58.10 o 5 12 0 6.39 4.99 47.17 o 6 12 0 221.41 297.79 55.99 o 7 12 0 16.93 5.62 50.11 o 8 12 0 8.50 118.31 49.09 o 9 12 0 303.68 273.12 62.13 o 10 12 0 50.24 87.82 61.36 o 1 13 0 679.33 646.52 64.68 o 2 13 0 333.54 256.05 56.44 o 3 13 0 5.99 56.50 47.23 o 4 13 0 4.82 5.18 47.87 o 5 13 0 798.68 768.86 72.48 o 6 13 0 17.10 5.69 49.73 o 7 13 0 1.90 98.56 50.49 o 8 13 0 26.35 6.46 57.85 o 9 13 0 11.61 6.84 62.58 o 0 14 0 332.21 377.05 58.74 o 1 14 0 649.98 717.22 70.50 o 2 14 0 150.85 126.49 50.30 o 3 14 0 653.31 645.37 68.33 o 4 14 0 242.16 242.89 54.84 o 5 14 0 1.23 72.48 47.55 o 6 14 0 2.01 18.54 50.49 o 7 14 0 187.06 190.67 60.21 o 8 14 0 12.77 182.29 56.25 o 1 15 0 14.99 5.82 54.71 o 2 15 0 313.13 341.45 61.23 o 3 15 0 30.27 57.78 51.39 o 4 15 0 115.00 176.41 56.69 o 5 15 0 20.11 6.39 54.90 o 6 15 0 77.50 37.84 58.61 o 0 16 0 590.89 686.28 70.37 o 1 16 0 1.22 10.55 52.73 o 2 16 0 8.89 72.42 53.37 o 3 16 0 33.86 84.69 57.65 o 4 16 0 107.11 169.38 59.25 o 1 17 0 165.55 117.48 65.20 o -14 0 1 246.88 243.46 66.73 o -12 0 1 269.23 285.45 60.79 o -10 0 1 147.09 170.60 50.75 o -8 0 1 4686.91 4780.25 105.27 o -6 0 1 469.85 422.94 46.98 o -4 0 1 5020.99 4891.59 67.37 o -2 0 1 39120.85 48042.44 543.17 o 0 0 1 4077.97 3091.65 16.11 o 2 0 1 96604.02 116493.95 900.08 o 4 0 1 20643.57 21784.75 139.28 o 6 0 1 2035.65 1973.00 57.78 o 8 0 1 6065.02 6004.91 115.43 o 10 0 1 9.88 4.41 49.79 o 12 0 1 1100.46 1167.77 82.84 o -14 1 1 17.69 54.27 55.42 o -13 1 1 322.57 309.36 68.07 o -12 1 1 404.20 401.34 60.40 o -11 1 1 72.11 92.62 48.19 o -10 1 1 448.40 503.86 52.73 o -9 1 1 376.36 418.72 52.03 o -8 1 1 13.56 27.29 37.71 o -7 1 1 2116.57 2303.58 67.11 o -6 1 1 332.06 304.50 34.07 o -5 1 1 2974.05 2971.96 61.68 o -4 1 1 226.95 283.22 27.80 o -3 1 1 17866.68 18259.52 107.13 o -2 1 1 10214.20 10649.65 69.99 o -1 1 1 10465.67 10323.54 56.82 o 0 1 1 6725.62 5935.55 261.97 o 1 1 1 6553.11 6544.88 49.34 o 2 1 1 7203.74 7909.71 64.36 o 3 1 1 7331.07 7517.89 73.57 o 4 1 1 7155.35 7004.64 80.28 o 5 1 1 473.96 527.06 35.22 o 6 1 1 895.00 914.53 42.51 o 7 1 1 3127.88 3153.62 77.79 o 8 1 1 106.79 149.31 38.48 o 9 1 1 339.80 311.98 48.51 o 10 1 1 461.18 539.46 55.42 o 11 1 1 649.01 568.80 70.37 o 12 1 1 34.96 5.62 53.12 o 13 1 1 19.47 6.26 58.36 o -14 2 1 55.03 6.78 58.55 o -13 2 1 42.24 14.38 56.95 o -12 2 1 24.34 23.97 51.07 o -11 2 1 1039.80 1120.15 73.63 o -10 2 1 8.47 4.35 44.36 o -9 2 1 1546.77 1601.13 74.14 o -8 2 1 514.09 473.05 48.07 o -7 2 1 2205.06 2309.97 68.84 o -6 2 1 211.88 184.79 31.51 o -5 2 1 1681.72 1441.34 49.09 o -4 2 1 42.81 40.01 24.74 o -3 2 1 1351.68 1502.38 38.99 o -2 2 1 36070.92 33070.13 143.30 o -1 2 1 34193.25 44951.15 519.90 o 0 2 1 1520.35 1623.09 89.36 o 1 2 1 10032.68 10542.14 70.44 o 2 2 1 6274.42 6158.50 66.67 o 3 2 1 11514.61 12117.26 94.98 o 4 2 1 1290.44 1425.80 43.27 o 5 2 1 18562.11 19509.62 150.33 o 6 2 1 59.08 107.06 29.27 o 7 2 1 606.15 696.06 47.87 o 8 2 1 73.39 16.24 39.12 o 9 2 1 2730.23 2831.35 92.10 o 10 2 1 8.93 4.54 46.15 o 11 2 1 490.56 411.56 65.64 o 12 2 1 2.59 5.69 52.16 o 13 2 1 81.94 84.75 57.27 o -14 3 1 1.01 34.64 53.82 o -13 3 1 128.46 131.16 58.04 o -12 3 1 228.24 348.29 57.46 o -11 3 1 5.77 11.70 44.93 o -10 3 1 282.35 268.07 51.45 o -9 3 1 1657.84 1603.81 74.21 o -8 3 1 175.69 188.24 45.25 o -7 3 1 2162.40 2154.40 67.94 o -6 3 1 2168.06 2340.52 65.52 o -5 3 1 18.54 82.39 32.34 o -4 3 1 1166.84 1215.45 42.95 o -3 3 1 39175.06 41904.02 180.76 o -2 3 1 2805.41 2832.88 51.58 o -1 3 1 15354.06 16157.09 98.37 o 0 3 1 51279.44 69755.12 5125.31 o 1 3 1 402.90 520.73 29.15 o 2 3 1 63578.91 80095.20 951.35 o 3 3 1 9659.42 10510.06 94.79 o 4 3 1 13210.51 13957.05 120.80 o 5 3 1 1341.73 1539.13 51.90 o 6 3 1 4134.05 4470.06 85.90 o 7 3 1 3874.30 3792.09 87.50 o 8 3 1 808.70 820.89 57.97 o 9 3 1 59.65 67.05 44.61 o 10 3 1 1235.61 1268.70 72.74 o 11 3 1 46.78 114.22 46.47 o 12 3 1 12.52 81.24 49.66 o 13 3 1 131.07 53.69 59.83 o -13 4 1 0.35 6.33 53.50 o -12 4 1 209.32 223.97 59.57 o -11 4 1 5.80 66.92 46.72 o -10 4 1 415.67 318.82 60.47 o -9 4 1 28.28 55.86 40.14 o -8 4 1 2856.19 2815.43 87.82 o -7 4 1 24.34 3.13 34.13 o -6 4 1 17.53 3.64 34.64 o -5 4 1 159.24 192.01 30.36 o -4 4 1 8753.61 8385.51 98.30 o -3 4 1 2108.42 2144.04 50.11 o -2 4 1 2341.75 2316.36 51.26 o -1 4 1 467.97 507.25 30.11 o 0 4 1 27780.56 32614.25 2749.31 o 1 4 1 9447.59 10855.66 93.19 o 2 4 1 388.10 527.77 33.68 o 3 4 1 6061.41 6490.93 82.39 o 4 4 1 1088.28 1151.73 44.36 o 5 4 1 517.34 518.18 41.55 o 6 4 1 514.74 451.96 38.93 o 7 4 1 8.42 7.61 35.28 o 8 4 1 2174.74 2117.71 78.55 o 9 4 1 314.99 288.20 50.88 o 10 4 1 78.25 128.47 46.72 o 11 4 1 26.52 35.47 49.02 o 12 4 1 192.10 193.67 61.49 o 13 4 1 3.70 61.30 51.90 o -13 5 1 165.01 110.96 59.95 o -12 5 1 125.33 167.21 53.24 o -11 5 1 57.52 42.44 51.84 o -10 5 1 481.27 520.86 60.98 o -9 5 1 2173.87 2150.88 88.01 o -8 5 1 65.90 77.85 40.27 o -7 5 1 809.89 759.98 54.01 o -6 5 1 1715.74 1680.45 62.83 o -5 5 1 81.56 94.34 33.17 o -4 5 1 2034.05 2002.72 58.93 o -3 5 1 3354.77 3219.39 63.15 o -2 5 1 7646.58 7664.71 93.13 o -1 5 1 1540.99 1639.22 45.51 o 0 5 1 7538.47 8512.55 694.78 o 1 5 1 22104.53 24411.18 151.68 o 2 5 1 8.40 30.11 24.80 o 3 5 1 4245.08 4452.03 74.46 o 4 5 1 9805.70 10431.37 117.99 o 5 5 1 454.61 370.02 37.46 o 6 5 1 1895.97 1941.23 66.09 o 7 5 1 2442.28 2599.39 78.75 o 8 5 1 48.89 42.95 41.23 o 9 5 1 55.27 98.43 49.09 o 10 5 1 318.89 310.19 52.80 o 11 5 1 45.89 120.55 50.81 o 12 5 1 0.06 56.82 51.58 o 13 5 1 55.07 15.66 60.21 o -13 6 1 31.63 69.41 56.50 o -12 6 1 11.15 6.07 53.88 o -11 6 1 639.83 534.03 72.16 o -10 6 1 50.63 92.68 47.36 o -9 6 1 531.67 604.34 65.26 o -8 6 1 4.28 3.96 43.40 o -7 6 1 2411.42 2390.51 80.54 o -6 6 1 1415.41 1485.69 62.70 o -5 6 1 14100.66 14071.40 152.83 o -4 6 1 120.09 153.15 38.03 o -3 6 1 1219.48 1281.22 49.09 o -2 6 1 206.00 220.51 28.51 o -1 6 1 17640.59 20179.92 146.95 o 0 6 1 42.84 59.12 19.73 o 1 6 1 2869.06 3129.65 64.75 o 2 6 1 581.22 547.96 37.26 o 3 6 1 1665.04 1768.02 55.99 o 4 6 1 8383.17 8734.43 115.24 o 5 6 1 7133.02 6986.68 111.73 o 6 6 1 1219.90 1251.05 60.40 o 7 6 1 5.29 15.92 43.02 o 8 6 1 189.62 262.13 48.96 o 9 6 1 489.26 559.53 61.17 o 10 6 1 17.63 76.83 46.08 o 11 6 1 391.20 287.63 64.43 o 12 6 1 34.23 85.78 52.22 o 13 6 1 0.08 6.90 54.71 o -13 7 1 39.38 104.19 58.23 o -12 7 1 106.84 54.78 60.08 o -11 7 1 25.92 5.69 54.78 o -10 7 1 682.45 617.12 69.54 o -9 7 1 120.79 149.06 51.65 o -8 7 1 464.83 413.35 62.06 o -7 7 1 181.93 186.51 43.78 o -6 7 1 3797.85 3902.98 94.02 o -5 7 1 1768.40 1682.69 65.39 o -4 7 1 1726.42 1743.54 62.26 o -3 7 1 2532.14 2574.40 67.30 o -2 7 1 4.58 19.56 29.53 o -1 7 1 49.11 62.77 30.04 o 0 7 1 10756.36 12515.84 729.27 o 1 7 1 3238.99 3425.78 71.52 o 2 7 1 249.32 312.36 36.94 o 3 7 1 2644.26 2549.02 70.50 o 4 7 1 502.19 501.37 42.25 o 5 7 1 4041.44 4025.51 92.55 o 6 7 1 176.47 128.73 42.95 o 7 7 1 22.98 18.34 41.93 o 8 7 1 16.70 13.10 45.96 o 9 7 1 196.02 229.59 51.26 o 10 7 1 835.79 914.27 74.27 o 11 7 1 83.53 31.51 54.90 o 12 7 1 18.85 30.36 53.18 o -12 8 1 61.10 142.60 59.06 o -11 8 1 21.34 5.94 52.03 o -10 8 1 88.31 29.15 58.16 o -9 8 1 46.12 29.85 52.86 o -8 8 1 2040.86 2119.44 92.17 o -7 8 1 21.66 4.09 47.87 o -6 8 1 706.41 722.20 57.85 o -5 8 1 263.99 268.01 41.80 o -4 8 1 5463.39 5600.63 105.91 o -3 8 1 7.84 12.72 30.30 o -2 8 1 2333.00 2480.63 68.33 o -1 8 1 430.81 515.30 40.01 o 0 8 1 4464.54 4937.88 179.90 o 1 8 1 3.39 42.89 29.40 o 2 8 1 14139.56 15632.97 159.41 o 3 8 1 1095.99 1065.44 53.56 o 4 8 1 797.08 864.74 56.25 o 5 8 1 193.97 160.30 43.08 o 6 8 1 1480.48 1563.29 71.78 o 7 8 1 487.65 499.83 54.39 o 8 8 1 2251.01 2074.82 95.24 o 9 8 1 14.37 69.99 49.79 o 10 8 1 19.79 74.98 49.60 o 11 8 1 4.25 6.14 55.16 o 12 8 1 143.56 173.60 61.68 o -12 9 1 54.58 93.96 56.95 o -11 9 1 0.06 44.10 51.58 o -10 9 1 321.94 257.78 60.98 o -9 9 1 808.18 748.86 69.99 o -8 9 1 331.57 349.44 57.08 o -7 9 1 2430.29 2392.23 94.79 o -6 9 1 454.39 432.02 55.03 o -5 9 1 1120.58 1270.55 63.47 o -4 9 1 127.52 181.08 37.26 o -3 9 1 4048.59 3972.72 94.09 o -2 9 1 2134.43 2357.91 72.48 o -1 9 1 80.96 107.32 35.03 o 0 9 1 1699.40 1733.37 43.05 o 1 9 1 7425.64 7858.64 124.19 o 2 9 1 215.57 282.96 41.87 o 3 9 1 3223.44 3336.49 89.42 o 4 9 1 1247.67 1100.85 61.36 o 5 9 1 105.00 75.61 45.25 o 6 9 1 69.55 48.58 42.12 o 7 9 1 143.34 237.07 53.12 o 8 9 1 30.39 36.37 50.18 o 9 9 1 261.71 233.36 58.55 o 10 9 1 156.24 189.58 56.63 o 11 9 1 53.69 114.28 54.07 o -11 10 1 72.24 59.70 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