#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213680.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_2213680_Fobs loop_ _publ_author_name 'Zhong, H.' 'Zeng, X.-R.' 'Yang, X.-M.' 'Luo, Q.-Y.' _publ_section_title ; Bis(4-phenylpyridinium) tetrakis(nitrato-\k^2^O,O')stannate(IV) ; _journal_coeditor_code BQ2015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1567 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.823 _cell_angle_gamma 90.000 _cell_length_a 20.1209 _cell_length_b 7.8112 _cell_length_c 18.3071 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.7993 _[local]_cod_data_source_file bq2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.19 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 55944.89 62675.20 817.67 o 4 0 0 655.52 2672.01 36.65 o 16 0 0 7511.23 7302.58 103.47 o 18 0 0 4111.23 3969.64 63.23 o 1 1 0 9740.14 10335.24 166.06 o 3 1 0 71100.06 67202.98 727.23 o 5 1 0 185.90 41.57 2.44 o 7 1 0 2270.37 2851.96 23.47 o 9 1 0 2866.68 3020.05 49.73 o 11 1 0 8702.11 8286.03 112.43 o 13 1 0 3670.77 3342.70 51.86 o 15 1 0 1346.12 1339.69 27.81 o 17 1 0 496.42 469.06 18.05 o 19 1 0 808.82 855.52 25.88 o 0 2 0 2064.34 2714.16 22.07 o 2 2 0 15059.34 14298.11 143.24 o 4 2 0 15565.62 13866.08 115.58 o 6 2 0 24330.00 22163.86 127.72 o 8 2 0 14050.25 12856.92 75.44 o 10 2 0 4116.93 3802.56 24.95 o 12 2 0 254.12 262.73 8.01 o 14 2 0 769.24 774.54 18.48 o 16 2 0 884.94 1020.38 17.70 o 18 2 0 959.27 1166.40 29.61 o 1 3 0 23728.13 25351.12 232.09 o 3 3 0 37234.77 36540.84 484.00 o 5 3 0 43134.55 39838.10 350.95 o 7 3 0 17237.83 17745.90 117.05 o 9 3 0 4467.00 4893.46 35.29 o 11 3 0 16048.94 15860.20 146.03 o 13 3 0 9810.87 9878.53 78.18 o 15 3 0 2768.10 2680.52 47.76 o 17 3 0 4034.44 4137.09 68.01 o 19 3 0 1629.40 1643.71 37.66 o 0 4 0 16078.08 15884.11 119.93 o 2 4 0 12746.83 11531.74 62.44 o 4 4 0 1291.39 1737.00 12.87 o 6 4 0 151.13 241.86 4.93 o 8 4 0 1610.64 1686.55 15.13 o 10 4 0 1173.14 1358.43 16.31 o 12 4 0 263.91 277.42 10.64 o 14 4 0 4824.55 5087.06 117.13 o 16 4 0 1504.22 1481.51 34.60 o 18 4 0 969.61 847.55 20.24 o 20 4 0 681.28 872.47 32.76 o 1 5 0 383.19 459.76 9.27 o 3 5 0 3776.61 3629.89 40.88 o 5 5 0 4339.91 4445.67 29.74 o 7 5 0 4101.83 4015.16 36.13 o 9 5 0 1660.68 1649.25 16.77 o 11 5 0 1027.34 1040.11 13.14 o 13 5 0 923.73 890.40 12.85 o 15 5 0 417.02 442.66 15.03 o 17 5 0 47.33 36.23 9.51 o 0 6 0 3492.54 3664.95 33.08 o 2 6 0 2692.96 2790.00 18.80 o 4 6 0 12942.38 13097.66 89.40 o 6 6 0 9044.26 9341.58 77.30 o 8 6 0 4993.63 5086.05 39.77 o 10 6 0 5135.22 4891.94 39.16 o 12 6 0 3088.23 2832.95 26.48 o 14 6 0 1569.50 1412.77 35.93 o 16 6 0 1644.38 1669.44 29.95 o 1 7 0 1443.01 1363.01 20.43 o 3 7 0 2009.18 2096.11 20.43 o 5 7 0 852.01 905.31 12.62 o 7 7 0 2928.03 2901.11 26.56 o 9 7 0 956.93 900.48 21.76 o 11 7 0 1144.03 1044.43 15.11 o 13 7 0 778.37 733.99 13.33 o 15 7 0 692.96 622.18 27.98 o 0 8 0 257.65 311.33 18.33 o 2 8 0 436.86 445.79 17.00 o 4 8 0 0.70 10.14 5.77 o 6 8 0 268.35 242.21 8.87 o 8 8 0 454.04 513.05 21.44 o 10 8 0 230.47 275.81 9.52 o 12 8 0 371.81 525.45 12.50 o 1 9 0 1603.85 1479.86 86.06 o 3 9 0 1067.89 878.42 31.95 o 5 9 0 1921.07 2029.11 26.90 o 7 9 0 1854.95 1930.28 40.55 o -19 1 1 1795.04 1703.75 36.23 o -17 1 1 4074.40 4364.83 68.13 o -15 1 1 5050.79 5056.82 75.24 o -13 1 1 4654.44 4954.65 72.28 o -11 1 1 11378.41 11360.59 150.94 o -9 1 1 23590.09 23098.25 211.05 o -7 1 1 20895.08 20593.78 166.76 o -5 1 1 21118.06 22509.62 202.23 o -3 1 1 75754.33 77389.03 1558.91 o -1 1 1 39416.38 41784.04 1281.88 o 1 1 1 13516.47 18064.86 191.45 o 3 1 1 411.50 2007.39 13.72 o 5 1 1 559.29 2038.36 38.83 o 7 1 1 19705.87 20124.16 298.47 o 9 1 1 25223.00 24095.66 218.79 o 11 1 1 9796.07 9799.10 93.00 o 13 1 1 6558.67 6171.85 87.51 o 15 1 1 5275.45 5244.12 77.44 o 17 1 1 2185.67 2230.11 43.42 o 19 1 1 1433.57 1315.23 33.26 o -20 2 1 2357.98 2470.13 47.91 o -18 2 1 2622.54 2669.85 48.51 o -16 2 1 2025.12 2136.49 27.72 o -14 2 1 5908.19 5984.06 61.24 o -12 2 1 7800.01 7573.76 61.14 o -10 2 1 10790.34 11105.57 74.12 o -8 2 1 6174.15 6782.95 65.42 o -6 2 1 22409.35 24550.56 152.83 o -4 2 1 73791.35 68175.19 1161.30 o -2 2 1 48494.16 50749.21 815.06 o 0 2 1 5671.86 8163.56 60.18 o 2 2 1 12428.72 13577.77 78.53 o 4 2 1 29502.58 30491.68 207.30 o 6 2 1 15722.64 16317.57 109.39 o 8 2 1 14990.97 15296.62 89.44 o 10 2 1 16875.74 16222.88 124.07 o 12 2 1 8297.21 8602.08 84.13 o 14 2 1 1702.61 1718.84 37.24 o 16 2 1 2196.38 1982.78 47.58 o -21 3 1 34.34 56.89 15.65 o -19 3 1 13.43 22.05 12.31 o -17 3 1 6.69 24.91 9.93 o -15 3 1 8.85 16.42 8.30 o -13 3 1 3.06 54.78 7.15 o -11 3 1 26.68 47.39 11.33 o -9 3 1 911.09 904.65 9.43 o -7 3 1 284.24 252.30 11.64 o -5 3 1 1373.38 1148.86 27.28 o -3 3 1 15570.39 12328.62 146.26 o -1 3 1 14300.87 10030.72 54.00 o 1 3 1 3489.51 2097.73 16.24 o 3 3 1 1466.84 1171.36 10.60 o 5 3 1 2074.96 1301.10 10.09 o 7 3 1 53.29 46.63 3.11 o 9 3 1 2398.19 2076.37 27.09 o 11 3 1 1312.39 1345.22 15.20 o 13 3 1 37.51 49.36 4.80 o 15 3 1 16.79 39.52 9.54 o 17 3 1 0.52 6.20 10.02 o -20 4 1 1161.97 1158.73 24.58 o -18 4 1 930.95 920.95 20.69 o -16 4 1 4265.49 4356.90 61.60 o -14 4 1 6702.82 6961.67 51.68 o -12 4 1 1347.57 1689.88 17.03 o -10 4 1 4454.48 4772.83 36.20 o -8 4 1 11500.00 11251.79 67.90 o -6 4 1 8087.22 8518.78 56.40 o -4 4 1 2576.37 2983.28 20.63 o -2 4 1 18752.09 18940.21 162.63 o 0 4 1 13318.10 13457.77 79.11 o 2 4 1 23876.03 22841.39 159.60 o 4 4 1 24221.31 23012.82 133.26 o 6 4 1 2973.72 3085.28 21.02 o 8 4 1 4871.80 4785.76 35.17 o 10 4 1 3264.78 3356.00 56.09 o 12 4 1 2147.71 2446.49 30.59 o 14 4 1 3686.61 3934.22 65.32 o 16 4 1 3531.84 3842.73 65.68 o 18 4 1 789.36 701.51 26.46 o -19 5 1 1277.81 1329.86 36.98 o -17 5 1 1479.81 1314.23 25.28 o -15 5 1 537.46 435.14 9.91 o -13 5 1 3638.44 3455.71 29.86 o -11 5 1 4371.54 4440.95 59.91 o -9 5 1 5193.87 5480.85 41.39 o -7 5 1 15952.83 15437.22 117.29 o -5 5 1 14285.33 14439.42 96.88 o -3 5 1 9809.40 10648.10 58.65 o -1 5 1 3271.80 3261.94 24.02 o 1 5 1 11167.79 11905.11 65.17 o 3 5 1 12723.97 12063.92 66.12 o 5 5 1 15208.86 15231.08 90.80 o 7 5 1 7872.92 7577.09 71.62 o 9 5 1 4785.80 4778.78 48.94 o 11 5 1 3836.22 3535.76 34.13 o 13 5 1 4365.76 4529.41 74.65 o 15 5 1 2576.47 2803.45 53.76 o 17 5 1 912.50 868.73 29.04 o -16 6 1 132.10 148.51 10.19 o -14 6 1 2.96 10.26 5.43 o -12 6 1 194.64 274.32 12.28 o -10 6 1 530.47 450.69 13.87 o -8 6 1 69.62 59.48 4.88 o -6 6 1 52.44 110.63 6.30 o -4 6 1 534.59 499.21 13.58 o -2 6 1 259.02 293.18 6.03 o 0 6 1 544.61 562.67 7.35 o 2 6 1 138.94 149.68 7.64 o 4 6 1 79.71 87.71 11.05 o 6 6 1 248.76 238.78 7.04 o 8 6 1 6.15 12.30 7.34 o 10 6 1 49.06 57.07 6.78 o 12 6 1 164.99 212.58 9.60 o 14 6 1 12.69 0.75 8.46 o 16 6 1 111.73 119.40 11.51 o -15 7 1 938.13 982.59 18.82 o -13 7 1 1462.14 1599.30 24.73 o -11 7 1 1582.88 1615.53 18.96 o -9 7 1 2970.83 3119.52 28.39 o -7 7 1 682.20 690.48 17.87 o -5 7 1 1817.47 1838.38 18.98 o -3 7 1 5098.63 4879.92 59.22 o -1 7 1 3200.97 3231.65 41.55 o 1 7 1 3031.73 3269.44 32.70 o 3 7 1 5528.78 5685.77 43.67 o 5 7 1 4538.17 4624.06 37.27 o 7 7 1 1420.73 1439.64 25.34 o 9 7 1 1557.79 1428.16 17.27 o 11 7 1 1941.53 2155.45 30.88 o 13 7 1 789.62 754.53 20.49 o -12 8 1 1197.81 1118.44 16.90 o -10 8 1 1528.53 1526.30 22.25 o -8 8 1 2128.38 2168.28 26.53 o -6 8 1 2673.38 2471.48 24.60 o -4 8 1 1057.82 876.42 15.57 o -2 8 1 3006.06 2862.92 39.62 o 0 8 1 7738.00 8407.45 89.94 o 2 8 1 4859.54 5142.05 60.55 o 4 8 1 1678.50 1540.18 21.40 o 6 8 1 2760.99 2716.90 32.81 o 8 8 1 3325.15 3464.04 31.79 o 10 8 1 970.46 802.40 14.11 o 12 8 1 1006.20 836.21 21.79 o -9 9 1 66.80 57.13 8.01 o -7 9 1 279.33 339.92 12.66 o -5 9 1 316.24 390.62 13.07 o -3 9 1 36.16 2.00 8.74 o -1 9 1 22.48 20.54 9.45 o 1 9 1 85.98 108.16 16.85 o 3 9 1 110.17 104.39 16.08 o 5 9 1 91.92 67.96 8.75 o 7 9 1 74.19 91.84 13.66 o -20 0 2 728.87 551.75 20.25 o -18 0 2 4015.41 4039.63 64.38 o -8 0 2 8835.25 10652.12 140.59 o -6 0 2 38258.51 37916.37 497.28 o -4 0 2 24118.16 30189.35 399.25 o -2 0 2 56881.07 68573.61 769.44 o 0 0 2 53160.94 61747.11 569.71 o 2 0 2 100131.38 101860.41 1318.08 o 4 0 2 4948.29 1264.96 21.00 o 6 0 2 50924.52 44686.94 586.33 o 8 0 2 41183.44 39752.59 509.12 o 10 0 2 15809.91 15604.12 144.37 o 12 0 2 2005.19 2003.92 33.49 o 14 0 2 4934.93 5025.84 73.11 o 20 0 2 1225.57 1085.91 32.39 o -21 1 2 880.83 1000.25 28.75 o -19 1 2 403.65 341.07 12.50 o -17 1 2 162.08 134.89 11.17 o -15 1 2 2767.83 2829.14 47.10 o -13 1 2 3815.78 3624.34 55.63 o -11 1 2 557.12 689.28 11.48 o -9 1 2 9964.49 10063.04 94.87 o -7 1 2 3590.59 3834.96 31.06 o -5 1 2 44474.51 39367.09 332.46 o -3 1 2 3410.49 4434.91 41.87 o -1 1 2 12637.91 12839.31 88.69 o 1 1 2 250.77 135.20 11.65 o 3 1 2 942.27 1819.85 15.65 o 5 1 2 15641.61 15199.88 214.74 o 7 1 2 11975.06 10350.96 68.71 o 9 1 2 2771.04 2800.23 31.46 o 11 1 2 692.59 713.58 12.53 o 13 1 2 3060.72 3083.66 35.51 o 15 1 2 324.42 279.17 11.60 o 17 1 2 1347.71 1526.61 34.98 o 19 1 2 777.60 911.15 28.56 o -22 2 2 377.11 433.84 22.05 o -20 2 2 403.41 409.17 23.63 o -18 2 2 344.05 327.90 12.12 o -16 2 2 596.88 669.50 20.25 o -14 2 2 615.73 626.75 18.91 o -12 2 2 86.19 171.79 5.60 o -10 2 2 6595.79 6501.58 63.66 o -8 2 2 11410.06 10734.50 73.58 o -6 2 2 44.60 125.22 8.38 o -4 2 2 3456.07 3760.05 26.36 o -2 2 2 782.32 218.97 9.54 o 0 2 2 13200.28 12250.81 71.13 o 2 2 2 35978.71 29569.53 245.75 o 4 2 2 4844.85 4764.70 29.24 o 6 2 2 3988.57 3822.73 27.22 o 8 2 2 5650.02 5631.02 50.35 o 10 2 2 411.57 438.00 13.63 o 12 2 2 3063.80 2866.93 33.18 o 14 2 2 376.95 436.13 46.79 o 16 2 2 354.49 396.24 17.76 o -21 3 2 1096.91 1032.25 37.21 o -19 3 2 2941.27 2923.08 39.21 o -17 3 2 3058.64 3145.56 123.96 o -15 3 2 2427.47 2593.28 24.56 o -13 3 2 3514.04 3794.24 30.13 o -11 3 2 15232.26 14635.82 109.75 o -9 3 2 5667.70 6629.55 41.24 o -7 3 2 16302.68 16804.12 117.91 o -5 3 2 33684.96 34353.41 274.94 o -3 3 2 15714.39 17012.31 230.15 o -1 3 2 38623.80 38571.11 675.60 o 1 3 2 8793.49 10206.75 60.32 o 3 3 2 9341.53 10016.21 59.34 o 5 3 2 28232.23 27686.83 159.43 o 7 3 2 4230.13 4653.15 29.78 o 9 3 2 8157.50 8335.83 85.16 o 11 3 2 7101.01 7242.37 58.57 o 13 3 2 8438.75 8568.14 184.58 o 15 3 2 4412.01 4475.36 71.30 o -20 4 2 606.36 601.19 18.40 o -18 4 2 1003.42 1147.00 22.72 o -16 4 2 1548.85 1406.99 16.57 o -14 4 2 3478.11 3394.44 31.34 o -12 4 2 3512.37 3329.16 27.63 o -10 4 2 1700.99 1839.62 17.31 o -8 4 2 6361.49 6184.77 58.84 o -6 4 2 3252.03 3392.61 40.51 o -4 4 2 11351.31 10874.14 87.23 o -2 4 2 1606.29 2226.73 28.09 o 0 4 2 2716.77 2692.63 18.55 o 2 4 2 10095.55 10459.30 62.53 o 4 4 2 1764.48 1777.29 18.78 o 6 4 2 3328.35 3352.58 22.74 o 8 4 2 3114.51 3158.52 25.02 o 10 4 2 868.32 961.74 12.72 o 12 4 2 2442.02 2288.02 42.96 o 14 4 2 634.22 535.58 20.34 o 16 4 2 1320.98 1390.13 34.59 o -19 5 2 238.34 293.80 14.70 o -17 5 2 525.56 599.56 17.05 o -15 5 2 20.37 11.08 4.70 o -13 5 2 627.14 719.99 11.35 o -11 5 2 883.15 987.95 12.53 o -9 5 2 711.31 766.18 12.48 o -7 5 2 110.79 133.27 5.73 o -5 5 2 2558.72 2430.12 25.65 o -3 5 2 2431.75 2497.93 16.45 o -1 5 2 774.05 826.00 7.62 o 1 5 2 2710.73 2641.84 17.40 o 3 5 2 1027.22 1085.13 19.72 o 5 5 2 1148.43 1062.51 15.01 o 7 5 2 1541.13 1499.67 17.77 o 9 5 2 88.57 103.98 9.52 o 11 5 2 1040.36 1091.26 19.09 o 13 5 2 1066.12 1129.75 30.09 o 15 5 2 34.42 31.21 12.03 o -18 6 2 1365.86 1353.99 26.72 o -16 6 2 2005.42 1812.36 26.29 o -14 6 2 2303.50 2293.50 28.01 o -12 6 2 6615.47 6824.40 62.46 o -10 6 2 4108.87 4095.67 53.67 o -8 6 2 5733.34 5768.67 44.04 o -6 6 2 9295.23 9270.51 65.67 o -4 6 2 3061.40 3037.80 46.55 o -2 6 2 4226.86 4457.78 30.49 o 0 6 2 4642.11 4727.91 34.71 o 2 6 2 10548.35 10760.95 60.25 o 4 6 2 9311.67 9652.15 67.81 o 6 6 2 4733.90 4723.07 37.09 o 8 6 2 1761.02 1476.42 18.68 o 10 6 2 5132.29 5090.03 63.91 o 12 6 2 2575.66 2543.33 50.99 o 14 6 2 891.87 724.48 19.53 o 16 6 2 1026.85 896.58 23.64 o -15 7 2 872.13 831.36 14.46 o -13 7 2 314.44 222.48 8.52 o -11 7 2 1107.08 1067.21 15.03 o -9 7 2 4875.82 5150.88 41.56 o -7 7 2 867.43 788.55 15.35 o -5 7 2 2897.51 2845.77 25.68 o -3 7 2 3563.10 3831.36 31.76 o -1 7 2 3867.46 3917.32 32.08 o 1 7 2 2193.56 2275.94 25.43 o 3 7 2 1151.38 1110.52 15.70 o 5 7 2 511.38 426.70 9.71 o 7 7 2 1256.90 1217.67 29.02 o 9 7 2 1824.88 1844.98 24.52 o 11 7 2 590.25 584.91 44.21 o 13 7 2 1548.55 1862.71 33.93 o -12 8 2 60.14 45.95 7.17 o -10 8 2 241.61 210.61 8.66 o -8 8 2 26.55 21.40 5.72 o -6 8 2 230.03 234.56 8.14 o -4 8 2 467.48 540.00 23.15 o -2 8 2 106.23 107.94 28.21 o 0 8 2 568.02 573.41 27.88 o 2 8 2 52.07 83.00 17.37 o 4 8 2 2.77 7.01 6.30 o 6 8 2 43.41 50.86 11.27 o 8 8 2 513.88 559.42 12.09 o 10 8 2 35.45 18.13 9.56 o -9 9 2 1909.50 1997.32 23.37 o -7 9 2 1718.12 1728.83 24.83 o -5 9 2 1521.75 1401.23 27.40 o -3 9 2 2385.22 2447.33 37.80 o -1 9 2 2116.42 2130.01 34.65 o 1 9 2 1541.35 1360.31 27.02 o 3 9 2 1324.22 1182.18 24.91 o 5 9 2 1801.57 1878.37 32.52 o 7 9 2 1562.17 1682.07 30.85 o -23 1 3 627.08 525.51 24.16 o -21 1 3 996.26 832.71 25.60 o -19 1 3 3533.65 3602.89 66.36 o -17 1 3 3066.32 3022.70 36.39 o -15 1 3 4314.54 4634.59 49.65 o -13 1 3 827.10 1019.53 16.85 o -11 1 3 6418.29 7397.38 50.50 o -9 1 3 34948.91 32065.20 237.96 o -7 1 3 20795.25 21915.39 126.14 o -5 1 3 5270.86 7330.58 72.79 o -3 1 3 39024.04 39798.61 332.44 o -1 1 3 39735.33 40470.98 215.72 o 1 1 3 5460.59 1394.21 17.81 o 3 1 3 2799.75 4795.72 42.81 o 5 1 3 7991.29 8642.30 85.32 o 7 1 3 7159.37 7906.29 57.85 o 9 1 3 6773.77 7110.50 55.68 o 11 1 3 2454.91 2490.60 23.97 o 13 1 3 2314.30 2200.41 22.80 o 15 1 3 2705.90 2774.42 50.72 o 17 1 3 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