#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235394.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_2235394_Fobs loop_ _publ_author_name 'Mammadova, Gunay Z.' 'Matsulevich, Zhanna V.' 'Osmanov, Vladimir K.' 'Borisov, Alexander V.' 'Khrustalev, Victor N.' _publ_section_title ; [Bis(pyridin-2-yl) selenide-\k^2^N,N']tetrachloridotin(IV) ; _journal_coeditor_code CV5309 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m983 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.208 _cell_angle_gamma 90.000 _cell_length_a 8.0835 _cell_length_b 12.2153 _cell_length_c 14.4710 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file cv5309Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M659 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.81 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2015.85 2387.31 42.29 o 2 0 0 17135.08 18483.22 310.94 o 3 0 0 1631.44 1494.12 31.01 o 4 0 0 18332.01 17804.83 302.99 o 5 0 0 1841.94 2054.88 48.93 o 6 0 0 18934.31 19113.72 328.04 o 7 0 0 2417.75 2309.87 50.73 o 8 0 0 1989.79 2007.32 59.85 o 9 0 0 2688.01 2665.04 74.94 o 10 0 0 3443.90 3546.29 133.38 o 11 0 0 5866.86 6432.43 221.20 o 1 1 0 13509.88 14053.49 230.98 o 2 1 0 57830.43 54995.09 650.24 o 3 1 0 4030.98 4330.94 55.79 o 4 1 0 6217.62 6481.70 81.60 o 5 1 0 5775.43 5934.20 95.37 o 6 1 0 8922.10 9149.52 115.33 o 7 1 0 184.28 161.02 8.69 o 8 1 0 5754.79 5948.59 99.82 o 9 1 0 8863.67 9351.57 151.33 o 10 1 0 3050.17 3199.75 72.75 o 11 1 0 3767.06 3983.21 105.99 o 0 2 0 85945.08 77113.82 4351.90 o 1 2 0 7252.66 7603.05 121.97 o 2 2 0 1547.71 1489.71 21.00 o 3 2 0 7051.95 7236.94 89.08 o 4 2 0 34757.68 35421.18 420.66 o 5 2 0 1424.41 1332.96 25.44 o 6 2 0 9097.08 9139.34 115.18 o 7 2 0 4412.15 4349.89 66.38 o 8 2 0 6715.37 6574.65 96.76 o 9 2 0 3416.81 3506.72 92.51 o 10 2 0 4482.49 4751.58 100.36 o 11 2 0 3170.90 3195.53 75.33 o 1 3 0 5508.70 5702.95 70.24 o 2 3 0 76493.78 73498.86 868.95 o 3 3 0 4487.71 4633.52 58.74 o 4 3 0 12478.58 12528.58 152.60 o 5 3 0 4191.02 3978.88 65.54 o 6 3 0 9346.96 9520.63 119.85 o 7 3 0 547.10 517.53 18.02 o 8 3 0 7000.53 6941.47 113.97 o 9 3 0 5620.14 5602.01 112.71 o 10 3 0 1622.89 1639.10 47.18 o 0 4 0 4730.12 4543.29 98.52 o 1 4 0 1218.93 1263.33 18.52 o 2 4 0 89.70 64.70 6.64 o 3 4 0 15327.71 16338.02 196.54 o 4 4 0 39431.17 39626.22 685.62 o 5 4 0 9.05 9.46 3.98 o 6 4 0 4832.42 4798.38 64.50 o 7 4 0 9647.40 9721.76 152.83 o 8 4 0 5492.32 5622.89 95.83 o 9 4 0 5151.21 5451.00 111.32 o 10 4 0 3068.83 3029.37 72.43 o 1 5 0 305.65 243.79 9.77 o 2 5 0 53082.60 52091.74 689.57 o 3 5 0 3768.77 3784.76 55.30 o 4 5 0 7058.24 6800.16 86.18 o 5 5 0 17185.20 17356.58 210.99 o 6 5 0 20012.92 20532.23 307.11 o 7 5 0 8107.43 8249.17 132.69 o 8 5 0 8871.19 9264.81 215.46 o 9 5 0 1357.12 1259.07 35.46 o 10 5 0 20.30 25.28 14.35 o 0 6 0 23465.16 24450.54 413.63 o 1 6 0 433.16 462.76 9.88 o 2 6 0 5901.26 5844.69 82.24 o 3 6 0 1524.28 1355.10 24.92 o 4 6 0 25665.99 26063.59 341.89 o 5 6 0 1115.47 1092.08 22.98 o 6 6 0 3135.56 3112.03 57.89 o 7 6 0 12193.76 12318.08 192.32 o 8 6 0 1851.66 1864.04 66.52 o 9 6 0 113.39 84.38 13.18 o 10 6 0 1356.29 1318.98 44.20 o 1 7 0 64.05 78.41 6.62 o 2 7 0 29152.91 29013.39 379.41 o 3 7 0 964.45 884.21 20.74 o 4 7 0 2457.59 2344.18 44.87 o 5 7 0 10582.71 10756.27 170.02 o 6 7 0 24717.72 25638.40 382.64 o 7 7 0 4041.89 4045.92 74.21 o 8 7 0 4547.28 4616.19 84.30 o 9 7 0 1270.31 1213.92 34.97 o 10 7 0 92.09 84.94 22.63 o 0 8 0 31363.58 31672.79 746.22 o 1 8 0 2487.46 2520.06 36.59 o 2 8 0 1994.06 1772.24 27.93 o 3 8 0 1932.96 1727.05 31.80 o 4 8 0 18161.59 18635.57 381.02 o 5 8 0 1339.54 1267.69 31.52 o 6 8 0 5227.68 5111.55 89.59 o 7 8 0 5529.49 5619.66 153.04 o 8 8 0 1797.56 1694.31 41.98 o 9 8 0 944.99 856.70 30.25 o 1 9 0 870.10 823.96 16.75 o 2 9 0 26003.84 26894.78 354.08 o 3 9 0 1000.06 967.54 22.31 o 4 9 0 5324.71 5216.27 79.21 o 5 9 0 577.75 522.33 20.17 o 6 9 0 3665.97 3646.98 69.71 o 7 9 0 32.48 21.49 11.02 o 8 9 0 273.01 225.11 17.97 o 9 9 0 4447.34 4517.07 107.31 o 0 10 0 17972.48 18472.03 319.70 o 1 10 0 5183.57 5106.94 76.44 o 2 10 0 1036.89 939.58 22.26 o 3 10 0 2598.42 2664.37 68.64 o 4 10 0 16334.19 16308.72 250.00 o 5 10 0 665.83 626.83 22.79 o 6 10 0 5180.68 5329.67 95.79 o 7 10 0 2213.97 2110.60 54.78 o 8 10 0 3714.25 3914.38 90.68 o 9 10 0 2628.39 2779.66 73.00 o 1 11 0 2126.36 2061.01 37.94 o 2 11 0 12562.07 13177.04 181.82 o 3 11 0 460.79 424.63 17.74 o 4 11 0 1488.09 1406.40 35.18 o 5 11 0 703.30 642.41 23.89 o 6 11 0 296.23 227.97 17.50 o 7 11 0 275.13 253.07 22.59 o 8 11 0 284.88 238.88 22.81 o 0 12 0 33068.45 35284.80 873.56 o 1 12 0 3174.07 3246.70 61.86 o 2 12 0 919.60 823.37 22.48 o 3 12 0 2109.21 2021.51 39.88 o 4 12 0 3525.42 3472.99 67.07 o 5 12 0 603.89 539.18 23.12 o 6 12 0 2459.34 2480.22 55.23 o 7 12 0 428.62 326.95 24.95 o 1 13 0 2136.75 2118.18 48.89 o 2 13 0 6035.11 6174.51 130.46 o 3 13 0 0.88 -9.15 9.15 o 4 13 0 7.08 -1.16 10.19 o 5 13 0 2492.33 2480.47 54.82 o 6 13 0 3014.62 3096.55 76.49 o 7 13 0 2596.77 2628.59 70.14 o 0 14 0 7458.36 7661.16 181.57 o 1 14 0 388.87 339.83 19.53 o 2 14 0 9.62 -2.77 10.72 o 3 14 0 1288.30 1218.08 39.50 o 4 14 0 2206.88 2146.12 49.65 o 5 14 0 1338.25 1368.11 45.11 o 6 14 0 227.70 170.67 21.58 o 1 15 0 2189.86 2274.68 51.54 o 2 15 0 5099.92 5244.16 109.87 o 3 15 0 953.44 918.71 35.01 o 4 15 0 420.30 331.91 30.90 o 5 15 0 853.37 742.82 49.42 o 0 16 0 802.36 711.68 39.17 o 1 16 0 305.56 184.98 23.50 o 2 16 0 288.99 233.18 22.22 o 3 16 0 1935.95 1982.55 88.78 o 4 16 0 3255.44 3354.08 100.72 o 1 17 0 849.98 772.84 35.06 o -11 1 1 46.48 39.38 16.73 o -10 1 1 138.33 140.84 14.04 o -9 1 1 4.95 -4.36 8.55 o -8 1 1 800.23 678.01 29.32 o -7 1 1 361.96 302.43 10.09 o -6 1 1 3.92 6.08 4.56 o -5 1 1 118.27 108.81 6.15 o -4 1 1 96.05 52.02 4.02 o -3 1 1 65.90 32.85 3.44 o -2 1 1 339.53 300.52 6.17 o -1 1 1 4.81 -1.50 1.50 o 0 1 1 265.36 277.70 6.49 o 1 1 1 92.79 -4.30 4.30 o 2 1 1 270.25 347.35 15.04 o 3 1 1 1484.04 1716.43 24.30 o 4 1 1 2177.38 2419.56 31.19 o 5 1 1 43.84 37.61 4.75 o 6 1 1 15.25 14.65 4.77 o 7 1 1 1544.43 1508.85 29.22 o 8 1 1 443.57 391.31 17.16 o 9 1 1 786.69 719.91 24.10 o 10 1 1 2.37 5.51 12.38 o 11 1 1 112.36 124.23 22.43 o -11 2 1 1513.13 1512.19 39.33 o -10 2 1 1393.50 1362.81 40.80 o -9 2 1 1309.44 1288.45 38.01 o -8 2 1 1049.55 1011.81 23.44 o -7 2 1 4311.02 4317.56 66.19 o -6 2 1 284.13 221.09 8.96 o -5 2 1 145.78 123.90 6.86 o -4 2 1 1299.25 1366.30 21.17 o -3 2 1 3484.60 3616.88 48.10 o -2 2 1 9275.86 9922.68 119.76 o -1 2 1 553.27 499.49 11.05 o 0 2 1 611.97 640.06 9.46 o 1 2 1 558.09 495.18 16.12 o 2 2 1 607.58 638.25 14.34 o 3 2 1 4241.42 4304.67 54.89 o 4 2 1 14608.97 14433.57 174.78 o 5 2 1 8862.64 9201.95 126.57 o 6 2 1 4506.73 4566.44 76.84 o 7 2 1 115.08 87.71 10.37 o 8 2 1 297.39 255.18 14.95 o 9 2 1 558.50 512.40 24.92 o 10 2 1 335.90 277.92 21.88 o -11 3 1 27.54 22.69 15.42 o -10 3 1 110.77 100.10 15.23 o -9 3 1 580.41 488.48 24.09 o -8 3 1 1326.24 1233.12 34.97 o -7 3 1 421.17 404.88 12.44 o -6 3 1 214.79 177.03 10.70 o -5 3 1 1583.42 1547.63 25.04 o -4 3 1 529.60 501.33 15.78 o -3 3 1 283.90 227.82 6.19 o -2 3 1 11154.55 11386.40 149.88 o -1 3 1 21418.21 22592.88 405.41 o 0 3 1 96.17 85.38 4.35 o 1 3 1 150.33 117.58 4.15 o 2 3 1 72.65 66.58 6.51 o 3 3 1 277.64 188.40 8.28 o 4 3 1 14.00 -0.73 3.60 o 5 3 1 14.08 12.81 4.07 o 6 3 1 2670.94 2607.13 42.84 o 7 3 1 3304.17 3314.17 53.58 o 8 3 1 901.62 833.00 24.58 o 9 3 1 264.72 206.03 18.21 o 10 3 1 140.45 100.78 17.69 o -10 4 1 179.77 148.75 28.25 o -9 4 1 53.65 42.94 10.71 o -8 4 1 21.51 11.52 8.53 o -7 4 1 166.59 143.43 11.49 o -6 4 1 228.43 193.76 8.87 o -5 4 1 2502.52 2417.15 35.08 o -4 4 1 1866.24 1814.36 30.01 o -3 4 1 34.71 20.32 3.84 o -2 4 1 12333.19 13012.61 171.47 o -1 4 1 801.87 751.31 13.30 o 0 4 1 172.18 160.55 6.77 o 1 4 1 5650.14 5977.14 74.53 o 2 4 1 476.33 386.56 13.00 o 3 4 1 305.90 273.87 7.40 o 4 4 1 3748.04 3620.48 48.40 o 5 4 1 998.28 927.24 22.43 o 6 4 1 72.53 57.87 10.99 o 7 4 1 223.47 199.43 12.83 o 8 4 1 14.38 17.40 9.97 o 9 4 1 741.66 778.77 30.47 o 10 4 1 197.52 134.75 18.62 o -10 5 1 4.03 2.87 13.36 o -9 5 1 253.22 210.06 16.61 o -8 5 1 118.43 98.34 11.89 o -7 5 1 762.78 691.81 21.65 o -6 5 1 1007.07 901.16 20.76 o -5 5 1 9133.32 9163.05 126.50 o -4 5 1 1144.34 1125.84 21.73 o -3 5 1 768.86 724.00 15.49 o -2 5 1 0.34 0.34 4.04 o -1 5 1 11181.06 11996.07 145.67 o 0 5 1 4979.69 5135.72 64.85 o 1 5 1 175.68 126.72 5.44 o 2 5 1 5676.52 5913.70 74.89 o 3 5 1 29.89 35.23 5.75 o 4 5 1 1174.19 1180.75 19.66 o 5 5 1 4.51 5.57 4.23 o 6 5 1 4514.08 4661.90 79.70 o 7 5 1 5.07 11.01 8.21 o 8 5 1 266.08 238.44 15.86 o 9 5 1 2.28 2.91 12.21 o 10 5 1 13.23 12.72 21.82 o -10 6 1 12.45 23.49 18.48 o -9 6 1 6.97 20.81 11.15 o -8 6 1 948.92 929.43 27.81 o -7 6 1 21.99 11.74 8.68 o -6 6 1 3391.45 3463.25 62.91 o -5 6 1 82.59 61.52 7.34 o -4 6 1 575.99 533.33 14.44 o -3 6 1 2067.80 1958.31 42.99 o -2 6 1 6145.22 6623.46 124.74 o -1 6 1 1226.62 1171.31 18.84 o 0 6 1 1009.84 1013.80 23.37 o 1 6 1 70.53 68.39 6.25 o 2 6 1 520.38 538.72 11.60 o 3 6 1 2292.85 2176.55 35.57 o 4 6 1 651.00 662.06 13.45 o 5 6 1 2673.58 2654.13 49.91 o 6 6 1 1187.59 1095.07 27.94 o 7 6 1 1155.39 1070.91 28.92 o 8 6 1 782.93 774.38 25.49 o 9 6 1 70.55 49.58 15.22 o 10 6 1 13.66 10.63 15.34 o -10 7 1 1004.91 982.11 38.57 o -9 7 1 38.27 40.59 12.36 o -8 7 1 2963.18 2921.08 59.20 o -7 7 1 1410.76 1409.09 37.15 o -6 7 1 27.55 20.82 8.72 o -5 7 1 89.53 76.43 8.18 o -4 7 1 8449.72 8625.75 120.57 o -3 7 1 2736.55 2526.12 64.11 o -2 7 1 9860.76 9820.43 134.11 o -1 7 1 6905.19 6907.56 93.68 o 0 7 1 11.36 10.32 3.50 o 1 7 1 317.35 255.60 7.95 o 2 7 1 830.01 675.21 13.91 o 3 7 1 10.70 1.71 4.76 o 4 7 1 74.75 73.20 7.30 o 5 7 1 92.97 85.40 9.90 o 6 7 1 1472.51 1373.32 33.45 o 7 7 1 357.27 320.93 17.57 o 8 7 1 67.09 65.30 12.02 o 9 7 1 163.80 149.37 15.52 o 10 7 1 915.86 809.15 54.13 o -9 8 1 581.94 577.89 30.50 o -8 8 1 181.47 138.61 15.46 o -7 8 1 488.18 454.01 20.88 o -6 8 1 2203.51 2157.71 51.79 o -5 8 1 863.68 740.42 20.10 o -4 8 1 364.87 316.22 13.31 o -3 8 1 1348.23 1253.75 25.41 o -2 8 1 367.60 385.96 12.54 o -1 8 1 1589.71 1504.21 28.20 o 0 8 1 503.47 476.18 11.51 o 1 8 1 2547.97 2413.05 35.49 o 2 8 1 7082.70 7185.51 101.58 o 3 8 1 45.82 22.83 6.09 o 4 8 1 1005.64 1041.40 23.34 o 5 8 1 3217.15 3125.62 59.47 o 6 8 1 460.58 451.10 20.02 o 7 8 1 497.37 502.08 22.11 o 8 8 1 2102.42 2151.72 49.22 o 9 8 1 7.18 6.44 12.54 o -9 9 1 189.09 178.82 28.56 o -8 9 1 3312.62 3395.58 80.27 o -7 9 1 1156.98 1088.46 31.99 o -6 9 1 109.69 95.21 12.36 o -5 9 1 360.05 259.66 15.61 o -4 9 1 5449.24 5768.84 86.28 o -3 9 1 783.03 693.49 18.49 o -2 9 1 8144.62 8124.53 125.11 o -1 9 1 15204.69 15055.13 184.84 o 0 9 1 2746.41 2766.12 40.35 o 1 9 1 109.93 81.55 6.28 o 2 9 1 4733.55 4757.86 85.82 o 3 9 1 2098.65 1894.11 35.11 o 4 9 1 91.40 83.44 10.99 o 5 9 1 255.77 216.37 15.10 o 6 9 1 1136.75 1147.35 32.15 o 7 9 1 584.65 614.10 24.54 o 8 9 1 985.65 957.78 31.56 o 9 9 1 1216.35 1259.91 38.22 o -9 10 1 1035.12 1065.67 41.00 o -8 10 1 531.96 492.54 28.69 o -7 10 1 11.27 -1.96 12.21 o -6 10 1 1943.94 1898.67 44.46 o -5 10 1 282.51 235.57 20.34 o -4 10 1 357.98 276.55 20.80 o -3 10 1 768.81 658.33 18.84 o -2 10 1 839.68 788.76 24.25 o -1 10 1 11.79 6.51 6.11 o 0 10 1 6169.77 6411.52 84.50 o 1 10 1 118.71 74.51 8.03 o 2 10 1 2440.28 2533.55 43.87 o 3 10 1 14.64 -0.48 6.81 o 4 10 1 761.51 757.66 24.40 o 5 10 1 2911.32 2900.77 58.65 o 6 10 1 11.12 7.09 10.17 o 7 10 1 156.77 125.33 15.12 o 8 10 1 2229.93 2246.59 53.18 o -8 11 1 1218.01 1222.02 56.09 o -7 11 1 368.14 384.70 34.68 o -6 11 1 4.17 3.56 10.77 o -5 11 1 1173.24 1048.84 30.49 o -4 11 1 956.65 921.85 24.45 o -3 11 1 1757.13 1720.25 51.94 o -2 11 1 51.85 23.06 7.76 o -1 11 1 529.36 466.83 15.73 o 0 11 1 4843.83 4918.09 74.69 o 1 11 1 412.79 345.63 14.10 o 2 11 1 7484.45 7750.32 112.36 o 3 11 1 766.44 706.04 28.68 o 4 11 1 1443.81 1377.99 35.11 o 5 11 1 109.30 88.38 14.82 o 6 11 1 1565.75 1539.18 40.22 o 7 11 1 76.15 55.90 13.86 o 8 11 1 483.17 463.72 29.38 o -8 12 1 226.38 168.07 21.83 o -7 12 1 251.31 209.41 21.36 o -6 12 1 3737.44 3841.28 87.93 o -5 12 1 615.19 574.80 23.64 o -4 12 1 225.40 203.11 15.47 o -3 12 1 237.09 211.92 17.23 o -2 12 1 4251.57 4354.15 69.77 o -1 12 1 349.09 277.36 23.66 o 0 12 1 7077.98 7269.17 139.17 o 1 12 1 348.58 273.09 15.98 o 2 12 1 475.48 473.38 17.75 o 3 12 1 8.35 7.65 9.04 o 4 12 1 4020.51 4021.64 75.46 o 5 12 1 221.13 196.35 16.47 o 6 12 1 397.28 364.36 22.19 o 7 12 1 28.20 25.89 13.81 o -7 13 1 35.29 18.68 16.03 o -6 13 1 140.13 101.75 18.11 o -5 13 1 848.45 935.82 35.42 o -4 13 1 1248.80 1336.54 35.76 o -3 13 1 701.29 607.47 20.71 o -2 13 1 37.23 15.73 9.73 o -1 13 1 360.97 280.16 17.01 o 0 13 1 7172.94 7503.63 124.51 o 1 13 1 8.34 1.99 9.15 o 2 13 1 2781.53 2905.50 58.46 o 3 13 1 548.16 518.92 21.85 o 4 13 1 302.48 264.83 17.77 o 5 13 1 444.72 390.97 21.53 o 6 13 1 794.65 807.89 30.02 o 7 13 1 147.94 130.75 19.98 o -6 14 1 1245.80 1246.46 44.74 o -5 14 1 222.06 185.83 20.54 o -4 14 1 51.61 43.71 15.20 o -3 14 1 296.00 261.09 20.15 o -2 14 1 6060.89 6622.75 113.97 o -1 14 1 68.69 45.58 11.72 o 0 14 1 1175.02 1237.59 34.18 o 1 14 1 30.14 27.79 11.10 o 2 14 1 1879.38 1946.87 52.12 o 3 14 1 207.19 162.39 18.14 o 4 14 1 10011.83 11082.41 179.96 o 5 14 1 326.96 264.63 19.81 o 6 14 1 455.74 455.10 29.22 o -5 15 1 59.82 37.22 16.10 o -4 15 1 4242.93 4540.06 123.82 o -3 15 1 499.36 454.01 33.77 o -2 15 1 363.76 303.87 28.65 o -1 15 1 278.81 254.86 26.51 o 0 15 1 3200.57 3370.02 81.71 o 1 15 1 1016.38 994.87 31.54 o 2 15 1 999.50 1004.62 36.65 o 3 15 1 43.58 22.74 14.33 o 4 15 1 44.54 32.27 14.43 o 5 15 1 172.06 110.98 19.78 o -4 16 1 245.10 202.80 30.08 o -3 16 1 77.18 72.56 21.85 o -2 16 1 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