#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010733.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_2010733_Fobs loop_ _publ_author_name 'Casas, Jos\'e S.' 'Garc\'ia-Mart\'inez, Emilia' 'S\'anchez-Gonz\'alez, Angeles' 'Sordo, Jos\'e' 'Villar, Roberto' _publ_section_title ; Dichlorodiethylbis(pyridine-N)tin(IV) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 299 _journal_page_last 300 _journal_volume 56 _journal_year 2000 _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 113.764 _cell_angle_gamma 90.000 _cell_length_a 13.9828 _cell_length_b 9.6029 _cell_length_c 14.0432 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file na1442Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ROBERTO, C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 24731.62 26765.30 630.79 o 4 0 0 14791.05 14950.91 361.14 o 6 0 0 9751.62 10410.89 260.09 o 8 0 0 2994.62 3094.43 95.98 o 10 0 0 174.89 125.57 31.28 o 12 0 0 4780.14 4966.74 148.88 o 14 0 0 1397.59 1226.67 100.39 o 1 1 0 53105.44 56322.19 1044.45 o 3 1 0 33298.00 33419.85 556.23 o 5 1 0 20754.19 22168.41 374.93 o 7 1 0 7680.69 7983.32 155.92 o 9 1 0 3062.03 3055.80 68.90 o 11 1 0 5067.85 5093.12 105.89 o 13 1 0 1119.62 1255.09 64.50 o 15 1 0 662.57 476.76 80.63 o 0 2 0 49360.18 50060.17 996.88 o 2 2 0 278.30 360.76 18.09 o 4 2 0 15847.97 16388.92 279.97 o 6 2 0 33308.86 34151.20 572.41 o 8 2 0 16361.61 17190.44 298.38 o 10 2 0 3277.77 3493.37 78.33 o 12 2 0 3845.36 4114.25 107.97 o 14 2 0 412.89 469.37 54.73 o 16 2 0 128.03 277.44 88.58 o 1 3 0 5876.89 5445.12 85.46 o 3 3 0 12316.46 11903.31 214.66 o 5 3 0 20444.84 19988.84 392.17 o 7 3 0 13042.50 13200.63 232.17 o 9 3 0 6480.82 6767.15 130.67 o 11 3 0 4024.19 4088.52 105.34 o 13 3 0 735.04 678.08 59.70 o 15 3 0 217.81 222.75 62.38 o 0 4 0 47083.52 46410.00 929.26 o 2 4 0 18065.54 17973.64 261.27 o 4 4 0 6316.68 6051.62 131.49 o 6 4 0 9433.81 9843.73 217.02 o 8 4 0 3128.08 3080.30 81.86 o 10 4 0 972.22 957.88 58.65 o 12 4 0 1751.95 1638.42 82.09 o 14 4 0 892.77 992.13 91.45 o 16 4 0 328.54 341.79 62.00 o 1 5 0 19788.15 19172.41 279.38 o 3 5 0 10594.85 10603.67 178.14 o 5 5 0 6348.89 6050.92 102.82 o 7 5 0 2015.28 1954.70 78.09 o 9 5 0 1118.79 1001.39 61.64 o 11 5 0 1319.23 1239.13 73.12 o 13 5 0 1079.17 1094.68 118.17 o 15 5 0 417.94 398.22 62.11 o 0 6 0 4190.02 4028.49 121.58 o 2 6 0 7153.97 7363.04 117.07 o 4 6 0 3485.33 3327.17 111.89 o 6 6 0 6375.31 6296.33 149.70 o 8 6 0 2795.74 2732.77 100.14 o 10 6 0 1573.79 1663.47 80.60 o 12 6 0 800.04 834.45 97.99 o 14 6 0 435.77 440.07 62.75 o 1 7 0 2162.24 2070.62 44.98 o 3 7 0 2811.51 2665.23 59.94 o 5 7 0 4675.31 4220.28 109.35 o 7 7 0 3728.29 3584.70 122.12 o 9 7 0 2087.84 2149.64 95.58 o 11 7 0 832.10 793.20 71.53 o 13 7 0 321.46 349.79 58.17 o 0 8 0 2429.43 2592.35 77.46 o 2 8 0 3709.21 3865.32 72.18 o 4 8 0 1514.02 1557.36 52.28 o 6 8 0 2223.24 2161.74 138.56 o 8 8 0 923.14 894.92 115.71 o 10 8 0 623.24 557.96 68.92 o 12 8 0 200.21 264.90 58.33 o 1 9 0 2920.56 2968.52 61.52 o 3 9 0 1472.07 1559.79 58.91 o 5 9 0 871.33 828.48 58.77 o 7 9 0 376.76 437.09 65.83 o 9 9 0 184.04 235.12 50.40 o 11 9 0 195.85 233.71 59.84 o 0 10 0 1104.45 1157.96 102.80 o 2 10 0 1079.53 1037.82 54.60 o 4 10 0 430.10 466.60 44.44 o 6 10 0 493.63 496.90 57.09 o 8 10 0 167.38 168.32 65.25 o 10 10 0 211.94 297.86 145.31 o 1 11 0 298.65 324.50 72.26 o 3 11 0 264.17 225.02 39.35 o 5 11 0 400.04 318.63 55.73 o 7 11 0 341.84 400.64 150.59 o 2 12 0 138.67 108.65 72.78 o 4 12 0 160.34 452.60 99.35 o -17 1 1 23.08 -62.85 73.52 o -15 1 1 0.00 38.29 41.57 o -13 1 1 77.13 165.92 68.86 o -11 1 1 490.70 472.74 29.96 o -9 1 1 1238.01 1198.26 38.38 o -7 1 1 0.87 -7.66 14.72 o -5 1 1 3658.87 4080.57 87.18 o -3 1 1 50.16 68.98 13.15 o -1 1 1 2604.38 2889.79 64.03 o 1 1 1 17.04 17.99 8.71 o 3 1 1 2153.99 2197.93 46.98 o 5 1 1 5319.50 5842.95 108.63 o 7 1 1 381.32 332.79 22.85 o 9 1 1 85.96 76.18 20.44 o 11 1 1 507.37 497.46 32.44 o 13 1 1 172.60 118.07 43.61 o 15 1 1 26.69 -9.10 60.55 o -16 2 1 9.86 -8.78 65.15 o -14 2 1 4.68 33.45 33.12 o -12 2 1 37.05 34.70 35.25 o -10 2 1 13.05 26.19 20.52 o -8 2 1 310.57 308.48 22.18 o -6 2 1 1.85 -0.23 13.19 o -4 2 1 733.70 827.02 29.91 o -2 2 1 373.30 417.04 20.11 o 0 2 1 131.49 124.64 9.70 o 2 2 1 177.41 193.29 16.18 o 4 2 1 477.17 472.55 21.19 o 6 2 1 29.24 5.73 15.35 o 8 2 1 74.00 53.82 18.64 o 10 2 1 147.52 108.90 39.39 o 12 2 1 11.49 7.62 33.57 o 14 2 1 11.02 85.98 45.46 o 16 2 1 0.29 73.73 83.66 o -15 3 1 11.12 23.90 48.55 o -13 3 1 102.55 122.27 43.80 o -11 3 1 598.73 526.00 38.06 o -9 3 1 159.42 136.54 26.15 o -7 3 1 14.12 -1.41 18.75 o -5 3 1 396.54 432.77 25.04 o -3 3 1 17588.75 17622.55 347.07 o -1 3 1 257.82 256.50 14.19 o 1 3 1 110.40 104.12 10.92 o 3 3 1 537.20 525.62 24.16 o 5 3 1 2026.66 2037.14 60.31 o 7 3 1 3351.70 3501.64 74.64 o 9 3 1 519.13 542.83 30.40 o 11 3 1 2.59 25.02 32.86 o 13 3 1 128.79 154.13 46.44 o 15 3 1 31.17 -6.19 80.00 o -16 4 1 3.41 13.36 52.84 o -14 4 1 3.57 -22.17 40.38 o -12 4 1 57.73 79.18 39.27 o -10 4 1 643.04 618.70 38.67 o -8 4 1 43.47 6.61 21.90 o -6 4 1 8.44 27.58 25.67 o -4 4 1 992.85 1036.65 37.37 o -2 4 1 4415.33 4619.73 75.87 o 0 4 1 401.17 408.51 17.60 o 2 4 1 413.84 444.56 18.36 o 4 4 1 1447.78 1412.76 56.90 o 6 4 1 1374.67 1320.53 39.24 o 8 4 1 4.79 -1.69 18.67 o 10 4 1 2.95 -26.82 32.73 o 12 4 1 166.51 164.56 58.98 o 14 4 1 29.43 -44.13 48.52 o -15 5 1 16.12 115.24 98.61 o -13 5 1 7.37 -38.52 38.52 o -11 5 1 76.24 67.33 39.34 o -9 5 1 260.69 230.28 30.04 o -7 5 1 52.19 14.02 26.84 o -5 5 1 1565.43 1629.44 44.89 o -3 5 1 82.10 114.68 17.09 o -1 5 1 1581.23 1564.80 38.03 o 1 5 1 14.10 14.13 13.00 o 3 5 1 556.32 600.27 22.69 o 5 5 1 657.42 634.23 27.10 o 7 5 1 2.87 -27.17 27.17 o 9 5 1 374.23 412.48 53.75 o 11 5 1 122.46 100.63 60.29 o 13 5 1 28.38 -12.56 40.18 o 15 5 1 2.69 26.63 48.26 o -14 6 1 10.29 33.11 70.12 o -12 6 1 96.57 224.00 51.50 o -10 6 1 164.62 121.84 79.53 o -8 6 1 399.20 338.17 43.09 o -6 6 1 180.48 177.92 28.35 o -4 6 1 1598.28 1544.25 45.52 o -2 6 1 1631.73 1556.82 36.52 o 0 6 1 361.52 334.35 19.49 o 2 6 1 56.37 73.83 16.15 o 4 6 1 1511.27 1597.16 43.56 o 6 6 1 602.46 504.11 35.44 o 8 6 1 139.52 91.67 35.83 o 10 6 1 83.69 58.40 40.36 o 12 6 1 57.72 67.86 43.87 o 14 6 1 29.61 -6.74 103.22 o -13 7 1 10.16 48.97 44.88 o -11 7 1 0.04 76.92 82.41 o -9 7 1 10.36 54.92 36.61 o -7 7 1 29.80 -3.70 26.56 o -5 7 1 6.05 -26.72 26.72 o -3 7 1 32.84 31.77 18.47 o -1 7 1 76.74 103.67 17.69 o 1 7 1 3.57 -2.56 14.75 o 3 7 1 30.03 30.02 18.29 o 5 7 1 0.73 -6.89 32.38 o 7 7 1 65.95 35.45 35.64 o 9 7 1 11.60 -7.74 53.65 o 11 7 1 2.44 12.68 50.30 o 13 7 1 1.25 -25.41 52.34 o -12 8 1 34.02 -16.84 38.45 o -10 8 1 87.06 23.24 56.94 o -8 8 1 6.97 29.02 36.55 o -6 8 1 29.35 14.77 27.96 o -4 8 1 453.17 408.92 35.43 o -2 8 1 439.40 405.16 24.48 o 0 8 1 140.61 103.71 19.04 o 2 8 1 89.40 117.25 21.93 o 4 8 1 180.42 209.82 36.10 o 6 8 1 273.90 245.51 43.98 o 8 8 1 24.57 1.58 51.61 o 10 8 1 8.50 27.92 57.73 o 12 8 1 21.11 98.18 51.46 o -11 9 1 0.77 106.14 69.33 o -9 9 1 19.66 33.82 112.68 o -7 9 1 0.36 -30.68 32.78 o -5 9 1 8.37 28.81 34.22 o -3 9 1 50.40 55.48 24.80 o -1 9 1 86.39 87.35 20.82 o 1 9 1 0.48 35.71 23.28 o 3 9 1 17.75 -6.43 27.71 o 5 9 1 20.74 -27.86 28.26 o 7 9 1 5.86 87.97 41.15 o 9 9 1 0.00 18.85 48.37 o 11 9 1 8.49 38.88 52.61 o -10 10 1 17.47 -28.09 47.32 o -8 10 1 3.88 -37.66 37.66 o -6 10 1 16.40 -34.14 37.82 o -4 10 1 42.54 102.73 61.65 o -2 10 1 46.72 45.14 26.33 o 0 10 1 12.24 0.58 24.56 o 2 10 1 2.58 -4.56 29.43 o 4 10 1 65.63 146.33 48.27 o 6 10 1 26.80 1.36 36.90 o 8 10 1 1.52 -62.43 62.43 o 10 10 1 0.07 -17.33 48.17 o -9 11 1 2.72 -50.35 50.35 o -7 11 1 5.27 -21.02 56.99 o -5 11 1 2.91 60.42 47.32 o -3 11 1 48.75 31.90 68.60 o -1 11 1 3.56 39.01 57.93 o 1 11 1 1.81 -35.85 35.85 o 3 11 1 7.05 -33.04 33.04 o 5 11 1 14.26 73.82 55.95 o 7 11 1 7.38 -42.59 42.59 o -6 12 1 1.39 113.82 53.23 o -4 12 1 6.86 -61.70 61.70 o 4 12 1 1.34 112.39 52.10 o -16 0 2 869.60 720.42 88.68 o -14 0 2 3560.20 3856.21 185.41 o -12 0 2 2868.32 3125.65 144.00 o -10 0 2 8379.72 8757.88 229.34 o -8 0 2 6659.34 7402.37 194.30 o -6 0 2 71.45 42.64 45.07 o -4 0 2 177.47 120.86 19.96 o -2 0 2 83254.29 82721.71 1795.87 o 0 0 2 22289.29 22502.01 541.42 o 2 0 2 104334.48 99359.59 2310.55 o 4 0 2 80853.27 82153.91 1916.45 o 6 0 2 6769.44 7197.11 187.76 o 8 0 2 2104.19 2319.96 80.62 o 10 0 2 2315.23 2349.10 87.21 o 12 0 2 471.83 453.12 49.35 o -17 1 2 259.06 228.91 82.72 o -15 1 2 772.75 784.21 67.32 o -13 1 2 4441.89 4426.76 113.89 o -11 1 2 1924.79 1941.39 52.95 o -9 1 2 8366.28 8141.44 173.10 o -7 1 2 14254.34 14508.18 251.78 o -5 1 2 8228.29 8205.77 146.36 o -3 1 2 10626.89 10306.79 206.04 o -1 1 2 54399.02 51724.43 987.86 o 1 1 2 37477.11 36241.18 551.73 o 3 1 2 35843.14 33101.53 506.41 o 5 1 2 17857.28 18653.25 544.07 o 7 1 2 7912.51 8071.35 148.66 o 9 1 2 3941.93 3853.26 82.98 o 11 1 2 1661.35 1544.92 55.20 o 13 1 2 855.46 830.98 80.47 o -16 2 2 333.43 266.46 74.46 o -14 2 2 780.59 711.08 47.27 o -12 2 2 542.49 581.22 39.90 o -10 2 2 6105.10 6513.03 126.13 o -8 2 2 18141.00 19580.50 336.68 o -6 2 2 21787.72 21728.22 368.70 o -4 2 2 43137.83 44970.94 1057.75 o -2 2 2 87919.70 87429.99 1664.27 o 0 2 2 431.08 481.53 15.39 o 2 2 2 1808.17 1609.67 41.33 o 4 2 2 18555.50 18513.91 315.64 o 6 2 2 6092.70 6108.26 115.83 o 8 2 2 6629.21 6610.25 126.97 o 10 2 2 8375.81 8296.43 158.14 o 12 2 2 2126.95 2310.16 95.40 o 14 2 2 473.60 476.82 86.01 o -17 3 2 207.03 67.66 78.43 o -15 3 2 408.91 452.48 131.45 o -13 3 2 1413.71 1504.86 61.38 o -11 3 2 1112.28 1055.98 47.68 o -9 3 2 6841.86 6995.62 155.53 o -7 3 2 20340.91 20951.46 357.78 o -5 3 2 23662.32 23870.61 387.42 o -3 3 2 21868.23 22020.34 478.66 o -1 3 2 26065.41 25633.27 366.59 o 1 3 2 5678.75 5192.19 106.63 o 3 3 2 6905.55 6847.83 114.95 o 5 3 2 6908.05 6743.63 125.46 o 7 3 2 7315.12 7087.35 133.62 o 9 3 2 5850.12 5878.07 136.99 o 11 3 2 2819.74 2911.54 136.31 o 13 3 2 827.01 768.16 62.26 o 15 3 2 403.97 302.03 141.75 o -16 4 2 522.53 649.69 68.00 o -14 4 2 1345.22 1395.78 79.68 o -12 4 2 1800.43 1947.41 68.37 o -10 4 2 3050.73 3107.10 85.74 o -8 4 2 6033.55 6058.88 137.02 o -6 4 2 3040.34 3114.41 106.77 o -4 4 2 5803.48 6087.13 130.84 o -2 4 2 25434.52 26559.99 398.51 o 0 4 2 20538.86 20234.99 292.68 o 2 4 2 15273.86 14254.03 205.43 o 4 4 2 18705.06 18018.48 283.92 o 6 4 2 5860.91 6056.66 116.76 o 8 4 2 1378.53 1378.27 52.31 o 10 4 2 2050.26 2002.77 87.37 o 12 4 2 680.24 684.96 85.39 o 14 4 2 264.52 260.39 101.33 o -15 5 2 702.57 811.10 74.51 o -13 5 2 1685.12 1935.20 149.65 o -11 5 2 2276.88 2169.13 71.04 o -9 5 2 2344.97 2222.05 68.83 o -7 5 2 3849.24 3662.23 115.39 o -5 5 2 3155.27 2956.48 86.25 o -3 5 2 4803.25 4865.46 113.28 o -1 5 2 15531.56 15555.89 229.31 o 1 5 2 16961.09 16207.16 238.50 o 3 5 2 14733.88 14583.01 212.02 o 5 5 2 7644.82 7220.15 128.55 o 7 5 2 2648.03 2710.11 77.21 o 9 5 2 1043.85 1095.38 66.82 o 11 5 2 543.06 504.98 55.06 o 13 5 2 305.02 290.64 90.56 o -14 6 2 354.19 321.34 59.39 o -12 6 2 962.35 947.16 69.07 o -10 6 2 1477.11 1621.50 77.09 o -8 6 2 4498.83 4621.32 142.41 o -6 6 2 4545.57 4430.40 159.52 o -4 6 2 6529.48 6360.82 125.51 o -2 6 2 8408.34 8402.76 131.40 o 0 6 2 6847.81 6747.94 108.12 o 2 6 2 1791.55 1745.76 51.57 o 4 6 2 5715.51 5659.96 126.82 o 6 6 2 3929.00 3918.09 84.99 o 8 6 2 1186.12 1466.04 109.80 o 10 6 2 1666.84 1715.59 85.29 o 12 6 2 826.79 921.99 71.45 o 14 6 2 176.52 216.68 64.83 o -13 7 2 158.09 195.80 52.71 o -11 7 2 672.85 627.85 57.93 o -9 7 2 1405.41 1326.24 57.41 o -7 7 2 4399.38 4194.99 111.43 o -5 7 2 5351.40 4905.23 122.71 o -3 7 2 5626.69 5297.57 99.82 o -1 7 2 3545.35 3516.98 65.17 o 1 7 2 1720.21 1770.18 41.25 o 3 7 2 1498.05 1560.71 51.52 o 5 7 2 2126.97 2066.93 71.16 o 7 7 2 1885.42 1948.46 87.08 o 9 7 2 1926.15 1957.69 95.74 o 11 7 2 965.06 1099.25 148.24 o 13 7 2 260.02 266.25 60.83 o -12 8 2 364.16 424.62 60.17 o -10 8 2 352.71 315.28 50.51 o -8 8 2 1429.87 1266.16 81.92 o -6 8 2 1486.56 1358.36 61.19 o -4 8 2 1916.23 1845.35 65.46 o -2 8 2 2999.43 3167.87 62.65 o 0 8 2 3562.22 3664.21 73.56 o 2 8 2 1206.08 1349.34 48.41 o 4 8 2 2447.30 2410.92 78.34 o 6 8 2 1676.01 1621.06 78.51 o 8 8 2 569.80 529.85 57.90 o 10 8 2 565.85 402.63 55.25 o 12 8 2 312.30 404.35 69.02 o -11 9 2 467.60 419.77 63.26 o -9 9 2 327.67 315.16 53.65 o -7 9 2 534.16 471.19 54.37 o -5 9 2 392.03 374.48 37.18 o -3 9 2 1073.11 1072.29 51.97 o -1 9 2 1785.86 1820.38 77.50 o 1 9 2 2631.87 2710.21 73.18 o 3 9 2 2111.33 2136.09 74.84 o 5 9 2 1324.33 1350.08 62.71 o 7 9 2 355.83 303.16 50.04 o 9 9 2 243.36 326.61 70.80 o 11 9 2 97.56 121.71 55.17 o -10 10 2 241.34 243.61 55.15 o -8 10 2 508.92 441.94 60.44 o -6 10 2 353.60 397.02 53.70 o -4 10 2 388.81 396.43 40.50 o -2 10 2 893.69 1029.21 57.56 o 0 10 2 1061.07 1113.56 56.88 o 2 10 2 700.86 763.22 50.38 o 4 10 2 943.58 951.60 56.85 o 6 10 2 440.09 393.39 53.46 o 8 10 2 137.40 123.66 48.29 o -9 11 2 199.51 208.32 152.89 o -7 11 2 452.39 497.47 59.79 o -5 11 2 404.10 358.42 103.11 o -3 11 2 532.26 472.92 59.79 o -1 11 2 323.63 377.83 82.20 o 1 11 2 249.16 220.48 50.28 o 3 11 2 211.64 249.74 40.48 o 5 11 2 253.34 160.98 75.08 o 7 11 2 158.29 93.68 52.28 o -6 12 2 202.89 303.16 83.24 o -4 12 2 240.18 421.02 95.27 o 0 12 2 130.44 61.70 72.99 o 2 12 2 83.23 64.30 47.84 o 4 12 2 144.16 75.50 107.19 o -17 1 3 26.56 -32.54 48.26 o -15 1 3 103.34 115.82 47.90 o -13 1 3 3.27 34.69 26.92 o -11 1 3 172.16 122.81 22.53 o -9 1 3 1541.93 1509.10 42.11 o -7 1 3 956.82 928.28 30.25 o -5 1 3 190.51 205.92 21.14 o -3 1 3 9112.58 10152.92 236.83 o -1 1 3 2.58 13.55 11.15 o 1 1 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