#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218703.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_2218703_Fobs loop_ _publ_author_name 'Gao, Zhongjun' _publ_section_title ; Aquadi-n-butyl(5-methylpyrazine-2-carboxylato)tin(IV) methanol solvate ; _journal_coeditor_code HB2726 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m864 _journal_volume 64 _journal_year 2008 _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 98.178 _cell_angle_gamma 90.000 _cell_length_a 20.6090 _cell_length_b 17.1189 _cell_length_c 14.5581 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hb2726Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 479.98 _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 148367.25 147101.19 5212.86 o 4 0 0 21046.35 23406.99 494.39 o 6 0 0 40439.14 42584.63 1303.58 o 8 0 0 141025.08 151582.44 3144.09 o 10 0 0 21169.29 24140.02 723.41 o 12 0 0 17456.88 16429.88 431.07 o 14 0 0 35401.31 34259.34 800.21 o 16 0 0 12757.50 12074.85 384.79 o 18 0 0 11187.22 10989.63 380.12 o 20 0 0 6382.21 5799.52 432.77 o 22 0 0 307.63 334.36 187.52 o 1 1 0 1551.07 1154.13 33.82 o 3 1 0 388.48 303.50 26.88 o 5 1 0 7830.16 7835.37 141.15 o 7 1 0 3656.41 3363.04 112.97 o 9 1 0 37036.41 37879.59 578.56 o 11 1 0 1684.82 1676.73 77.65 o 13 1 0 8228.97 8045.78 192.96 o 15 1 0 8349.27 8796.57 217.35 o 17 1 0 7075.29 6997.29 202.92 o 19 1 0 5320.31 5536.12 189.80 o 21 1 0 5274.76 5586.32 302.46 o 23 1 0 1995.42 1833.76 316.44 o 2 2 0 90424.04 86465.45 1313.01 o 4 2 0 84452.49 82976.38 1363.90 o 6 2 0 143540.42 146689.75 2031.75 o 8 2 0 96872.51 95849.22 1356.18 o 10 2 0 30525.36 28452.09 457.88 o 12 2 0 20158.09 20878.32 368.11 o 14 2 0 28072.54 30160.67 510.50 o 16 2 0 14835.56 14940.08 313.17 o 18 2 0 11721.27 11454.87 277.95 o 20 2 0 4764.16 4566.94 218.10 o 22 2 0 754.03 777.03 236.06 o 24 2 0 529.65 438.28 214.72 o 1 3 0 4403.48 4584.10 64.82 o 3 3 0 19224.16 19842.72 358.94 o 5 3 0 137.00 75.99 34.84 o 7 3 0 23065.77 22875.65 624.49 o 9 3 0 16055.02 15267.79 391.98 o 11 3 0 7862.70 7341.41 247.42 o 13 3 0 5397.82 4784.51 146.84 o 15 3 0 11209.99 11404.83 285.02 o 17 3 0 3960.43 4379.41 162.91 o 19 3 0 5739.20 5990.18 292.67 o 21 3 0 3931.73 3669.80 389.89 o 23 3 0 2039.86 2123.98 339.50 o 0 4 0 32164.71 32987.79 591.68 o 2 4 0 229978.89 223189.06 2528.32 o 4 4 0 7902.19 7097.75 180.36 o 6 4 0 81170.63 81728.43 3380.12 o 8 4 0 56404.82 57758.54 2859.43 o 10 4 0 34989.17 33840.34 1245.38 o 12 4 0 25220.50 26097.53 1070.40 o 14 4 0 20199.55 20778.90 475.07 o 16 4 0 18782.47 20368.09 459.47 o 18 4 0 10511.09 10824.17 327.74 o 20 4 0 2462.69 2553.40 306.40 o 22 4 0 1506.52 1662.61 206.10 o 1 5 0 35833.34 35931.83 437.58 o 3 5 0 10635.68 10822.38 186.41 o 5 5 0 975.61 659.58 48.75 o 7 5 0 17893.26 18237.41 491.37 o 9 5 0 11216.53 11913.31 476.33 o 11 5 0 6917.19 6861.35 173.34 o 13 5 0 2566.67 2329.24 110.31 o 15 5 0 5823.56 5452.30 285.66 o 17 5 0 2409.03 2322.75 246.34 o 19 5 0 4744.88 4601.52 564.61 o 21 5 0 3696.05 3939.13 261.13 o 23 5 0 2030.84 1850.99 221.60 o 0 6 0 5499.07 4968.52 130.74 o 2 6 0 119852.02 118489.93 1387.09 o 4 6 0 60748.58 59694.02 783.99 o 6 6 0 48725.56 47670.82 2078.67 o 8 6 0 41805.09 41695.05 2450.19 o 10 6 0 30923.59 30890.42 1546.08 o 12 6 0 29414.96 29069.19 1202.75 o 14 6 0 10517.28 9957.03 538.56 o 16 6 0 8696.80 8840.25 280.18 o 18 6 0 5044.15 4742.07 423.09 o 20 6 0 2240.99 2587.44 222.43 o 22 6 0 1475.89 1471.85 215.00 o 1 7 0 7340.81 8010.72 135.23 o 3 7 0 6224.09 6061.90 107.20 o 5 7 0 1023.64 861.21 64.02 o 7 7 0 4991.97 5004.68 270.70 o 9 7 0 3414.29 2943.31 133.63 o 11 7 0 1575.03 1451.75 118.66 o 13 7 0 756.69 640.61 79.12 o 15 7 0 1118.28 999.17 157.23 o 17 7 0 4683.07 4196.37 265.10 o 19 7 0 3648.37 3598.29 374.32 o 21 7 0 2630.07 2741.16 254.33 o 0 8 0 53176.63 51776.43 898.17 o 2 8 0 57994.84 57948.60 705.22 o 4 8 0 75234.75 74104.27 843.69 o 6 8 0 29752.18 29778.05 546.58 o 8 8 0 13691.52 14224.69 574.91 o 10 8 0 12131.61 13804.55 967.90 o 12 8 0 14869.04 14824.35 677.68 o 14 8 0 9256.57 8308.78 1008.17 o 16 8 0 3987.82 3329.89 314.65 o 18 8 0 2630.84 2538.26 288.26 o 20 8 0 2234.25 2311.57 249.76 o 22 8 0 804.06 619.11 187.10 o 1 9 0 289.97 495.50 124.55 o 3 9 0 12592.27 11143.07 186.78 o 5 9 0 4356.45 3922.09 141.69 o 7 9 0 919.70 696.70 85.27 o 9 9 0 655.37 502.90 118.01 o 11 9 0 1190.20 796.87 105.10 o 13 9 0 1769.37 1530.69 265.70 o 15 9 0 1179.75 982.39 170.95 o 17 9 0 3129.31 3247.29 335.36 o 19 9 0 1504.91 1997.84 229.87 o 21 9 0 1750.56 2108.73 275.03 o 0 10 0 43560.03 42363.25 770.63 o 2 10 0 14215.07 14362.64 229.01 o 4 10 0 25312.75 25011.12 353.29 o 6 10 0 29682.50 29058.76 635.62 o 8 10 0 14750.77 15268.09 370.85 o 10 10 0 6433.47 6530.86 257.36 o 12 10 0 6821.24 6011.70 634.70 o 14 10 0 7087.15 7133.60 1022.01 o 16 10 0 3000.39 2744.84 242.00 o 18 10 0 1562.22 1754.51 222.58 o 20 10 0 1710.02 1461.57 234.56 o 1 11 0 267.66 173.67 49.32 o 3 11 0 3986.10 3820.60 112.42 o 5 11 0 1743.58 1392.66 79.68 o 7 11 0 43.71 56.23 55.42 o 9 11 0 2100.65 1994.54 193.25 o 11 11 0 1524.02 1406.22 353.35 o 13 11 0 1464.27 1233.02 186.13 o 15 11 0 808.09 587.15 163.85 o 17 11 0 1659.14 1694.23 306.27 o 19 11 0 1147.44 1216.90 209.18 o 0 12 0 11775.67 11924.38 301.66 o 2 12 0 11670.37 12493.38 265.58 o 4 12 0 16662.47 17480.67 483.27 o 6 12 0 15616.77 15669.91 610.40 o 8 12 0 9557.77 9695.54 456.62 o 10 12 0 5018.05 5311.65 480.80 o 12 12 0 5933.77 5964.51 645.24 o 14 12 0 3839.52 3717.95 321.27 o 16 12 0 3348.77 3210.83 296.76 o 18 12 0 903.72 896.07 206.20 o 1 13 0 162.89 98.09 53.58 o 3 13 0 6.99 -4.47 69.24 o 5 13 0 895.81 1040.70 91.66 o 7 13 0 469.89 446.70 139.91 o 9 13 0 1249.41 1038.08 245.01 o 11 13 0 844.29 539.12 165.46 o 13 13 0 1020.74 830.76 374.67 o 15 13 0 872.95 1015.83 233.36 o 17 13 0 965.23 1037.42 210.24 o 0 14 0 8544.57 9186.10 386.79 o 2 14 0 11208.84 11269.07 272.96 o 4 14 0 5657.38 5744.53 172.00 o 6 14 0 6939.94 7280.07 271.22 o 8 14 0 6713.44 6722.07 503.47 o 10 14 0 5320.56 5683.05 420.15 o 12 14 0 2441.12 2282.85 352.15 o 14 14 0 2057.30 1698.91 457.15 o 16 14 0 2419.45 2501.47 681.41 o 1 15 0 43.00 -15.52 68.53 o 3 15 0 540.41 326.57 82.54 o 5 15 0 169.64 8.24 82.94 o 7 15 0 183.73 -19.73 138.80 o 9 15 0 299.91 417.55 262.65 o 11 15 0 1546.55 1441.83 251.49 o 13 15 0 564.82 216.45 173.46 o 15 15 0 579.03 367.34 396.73 o 0 16 0 5285.38 5807.35 307.79 o 2 16 0 6080.01 5987.81 210.06 o 4 16 0 4671.45 4575.08 190.23 o 6 16 0 3174.25 3116.36 327.52 o 8 16 0 2749.20 2881.37 245.16 o 10 16 0 3783.48 3978.38 492.69 o 12 16 0 861.00 860.64 258.73 o 14 16 0 1300.95 1185.81 588.30 o 1 17 0 78.36 197.57 120.76 o 3 17 0 126.14 2.19 108.43 o 5 17 0 161.41 108.66 117.37 o 7 17 0 145.53 -97.43 149.90 o 9 17 0 271.81 170.69 170.54 o 11 17 0 1102.37 897.39 272.45 o 13 17 0 194.04 301.10 191.52 o 0 18 0 4682.17 5119.98 414.39 o 2 18 0 3166.18 3683.27 263.98 o 4 18 0 3265.16 3577.31 221.58 o 6 18 0 954.16 1061.92 212.55 o 8 18 0 1577.68 1244.49 245.25 o 10 18 0 1743.65 1779.15 257.72 o 1 19 0 97.26 167.77 161.99 o 3 19 0 11.02 -83.54 123.45 o 5 19 0 17.65 -195.59 145.24 o 7 19 0 10.20 -93.80 160.58 o 0 20 0 2146.28 1841.85 323.08 o 2 20 0 1408.86 1861.73 245.30 o 4 20 0 856.68 895.19 275.27 o -23 1 1 5.26 -176.74 160.32 o -21 1 1 82.30 59.87 91.60 o -19 1 1 7.49 -98.34 65.56 o -17 1 1 13.21 -85.73 57.15 o -15 1 1 243.51 22.46 55.79 o -13 1 1 143.19 109.80 50.38 o -11 1 1 0.33 -38.42 25.62 o -9 1 1 25.10 -45.90 41.05 o -7 1 1 11049.43 10442.89 189.55 o -5 1 1 30644.21 27262.11 485.19 o -3 1 1 239.04 325.64 107.12 o -1 1 1 4187.57 4079.51 73.95 o 1 1 1 3134.93 2339.71 49.94 o 3 1 1 2897.99 3051.93 57.19 o 5 1 1 32517.34 31959.02 537.23 o 7 1 1 385.21 319.43 54.09 o 9 1 1 193.06 71.35 33.16 o 11 1 1 364.04 597.28 55.06 o 13 1 1 0.52 -60.08 40.05 o 15 1 1 7.95 -70.67 47.11 o 17 1 1 213.35 64.56 65.11 o 19 1 1 15.89 -72.04 81.63 o 21 1 1 0.02 -112.25 105.40 o 23 1 1 13.95 -125.78 121.40 o -24 2 1 7.33 -30.14 178.70 o -22 2 1 105.22 4.91 119.59 o -20 2 1 22.48 18.04 85.46 o -18 2 1 225.05 174.04 75.20 o -16 2 1 22.93 -25.85 56.36 o -14 2 1 1679.79 2011.53 104.88 o -12 2 1 5854.15 7181.08 173.65 o -10 2 1 10192.98 9326.89 193.17 o -8 2 1 9869.83 10482.63 198.14 o -6 2 1 74.86 202.95 47.21 o -4 2 1 53334.34 54884.70 908.79 o -2 2 1 9277.83 9893.41 442.70 o 0 2 1 6411.88 7732.78 124.88 o 2 2 1 6204.74 6795.27 121.57 o 4 2 1 110655.82 112550.09 5038.27 o 6 2 1 637.72 761.76 41.69 o 8 2 1 2176.77 2397.05 80.46 o 10 2 1 2790.50 2332.64 152.89 o 12 2 1 154.14 284.09 50.71 o 14 2 1 228.62 59.31 53.22 o 16 2 1 198.54 76.49 61.89 o 18 2 1 78.15 -94.19 81.80 o 20 2 1 380.42 353.73 135.85 o 22 2 1 2.97 -124.29 108.47 o -23 3 1 30.75 -131.90 122.71 o -21 3 1 264.12 110.30 149.52 o -19 3 1 3.51 -115.49 77.00 o -17 3 1 34.08 -72.75 60.71 o -15 3 1 347.20 290.17 66.65 o -13 3 1 1375.48 1255.10 84.78 o -11 3 1 1955.80 1633.00 81.56 o -9 3 1 183.11 -26.57 26.50 o -7 3 1 10443.70 10273.27 223.17 o -5 3 1 205.12 286.91 30.50 o -3 3 1 2576.08 2488.13 68.46 o -1 3 1 20063.38 20933.14 345.59 o 1 3 1 157.69 266.66 50.84 o 3 3 1 17083.06 13585.49 227.51 o 5 3 1 175.97 -27.03 21.12 o 7 3 1 538.49 292.12 40.62 o 9 3 1 702.08 440.12 46.17 o 11 3 1 4166.05 4260.35 161.60 o 13 3 1 207.14 120.23 52.30 o 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1 509.31 413.36 62.20 o 8 6 1 170.70 168.23 55.54 o 10 6 1 14.65 -24.20 53.22 o 12 6 1 1043.85 1129.69 111.23 o 14 6 1 31.75 -99.59 66.39 o 16 6 1 130.72 -34.51 82.03 o 18 6 1 4.91 -161.29 107.53 o 20 6 1 5.16 -110.99 122.19 o 22 6 1 2.99 -83.29 136.24 o -21 7 1 19.72 -80.24 128.18 o -19 7 1 49.06 17.43 129.30 o -17 7 1 12.27 -158.81 105.88 o -15 7 1 9.60 -97.45 64.97 o -13 7 1 100.37 -84.59 93.99 o -11 7 1 706.58 970.30 108.24 o -9 7 1 22.91 -66.09 44.06 o -7 7 1 1823.42 1940.21 118.20 o -5 7 1 800.29 828.65 49.99 o -3 7 1 5537.98 6403.29 118.58 o -1 7 1 540.52 624.17 39.86 o 1 7 1 2319.49 3147.20 77.51 o 3 7 1 67.38 97.96 25.77 o 5 7 1 1585.07 1330.15 63.61 o 7 7 1 4484.43 5059.13 205.79 o 9 7 1 4322.92 4340.18 166.69 o 11 7 1 722.92 584.03 91.29 o 13 7 1 352.66 75.51 75.53 o 15 7 1 985.94 763.40 114.85 o 17 7 1 490.30 361.72 143.32 o 19 7 1 402.03 548.84 160.29 o 21 7 1 421.25 478.02 162.18 o -22 8 1 353.44 226.25 157.15 o -20 8 1 234.66 5.30 134.32 o -18 8 1 197.43 37.91 226.25 o 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2147.58 2208.62 209.60 o 7 9 1 2464.57 2531.66 137.17 o 9 9 1 5016.57 5336.86 379.54 o 11 9 1 536.41 817.65 163.32 o 13 9 1 875.33 941.59 118.25 o 15 9 1 811.36 731.30 159.76 o 17 9 1 661.21 354.68 171.46 o 19 9 1 499.32 419.08 176.24 o 21 9 1 280.46 366.26 170.21 o -20 10 1 356.85 533.27 184.61 o -18 10 1 978.67 1004.76 192.50 o -16 10 1 778.90 611.58 223.19 o -14 10 1 981.61 757.88 270.37 o -12 10 1 1019.14 1025.36 279.19 o -10 10 1 2224.68 2204.89 191.04 o -8 10 1 2327.56 2138.72 113.69 o -6 10 1 2415.28 2411.59 106.02 o -4 10 1 5975.24 5730.36 165.21 o -2 10 1 3762.56 3907.40 106.28 o 0 10 1 1864.39 1983.99 146.65 o 2 10 1 1511.28 1282.89 68.13 o 4 10 1 68.46 105.35 38.62 o 6 10 1 793.06 891.02 59.62 o 8 10 1 347.63 70.75 68.53 o 10 10 1 78.44 -105.81 86.28 o 12 10 1 1.43 -139.08 92.72 o 14 10 1 130.62 4.02 114.26 o 16 10 1 43.28 -170.40 113.60 o 18 10 1 14.56 -170.68 113.78 o 20 10 1 9.81 -189.03 141.85 o -19 11 1 0.62 -186.83 150.92 o -17 11 1 149.95 105.37 158.55 o -15 11 1 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