#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011279.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_2011279_Fobs loop_ _publ_author_name 'Ng, Seik Weng' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Hook, James M.' _publ_section_title ; Linear chains in polymeric dicyclohexylammonium tributyl(4-oxo-4H-pyran-2,6-dicarboxylato)stannate and methylphenylammonium tributyl(pyridine-2,6-dicarboxylato)stannate containing trigonal bipyramidal tin ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 966 _journal_page_last 968 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.981 _cell_angle_gamma 90.000 _cell_length_a 17.7536 _cell_length_b 9.3746 _cell_length_c 17.8985 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file sk1382IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' [MePhNH2][Bu3SnO2C-C5H3N-CO2] in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.36 _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+1/2' '-x, -y, -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 4 0 0 34177.73 30776.76 1710.59 o 6 0 0 23016.71 23364.22 1192.55 o 8 0 0 1350.42 1432.32 101.23 o 10 0 0 23722.00 20776.14 1148.63 o 12 0 0 8194.62 7202.03 375.93 o 14 0 0 9.26 -2.45 17.50 o 16 0 0 3152.59 2511.74 201.81 o 18 0 0 652.48 525.09 59.98 o 20 0 0 37.46 69.49 29.70 o 22 0 0 720.41 558.58 65.93 o 2 1 0 17033.63 11248.03 444.06 o 3 1 0 6183.53 6042.21 325.18 o 4 1 0 704.22 667.08 48.13 o 5 1 0 2064.62 2730.63 145.78 o 6 1 0 22.23 301.11 253.71 o 7 1 0 406.87 414.49 28.13 o 8 1 0 17295.34 14378.64 599.99 o 9 1 0 37.29 27.56 11.60 o 10 1 0 3131.29 2608.92 217.58 o 11 1 0 5.75 3.30 9.32 o 12 1 0 2400.98 1896.64 75.26 o 13 1 0 0.01 1.84 10.14 o 14 1 0 4236.63 3802.38 351.17 o 15 1 0 170.95 145.72 22.62 o 16 1 0 1095.29 988.94 65.38 o 17 1 0 62.51 58.23 18.55 o 18 1 0 513.03 405.13 37.01 o 19 1 0 15.94 1.25 13.73 o 20 1 0 1077.15 853.65 61.19 o 21 1 0 17.55 18.27 18.29 o 22 1 0 28.90 21.73 18.52 o 0 2 0 16288.86 15749.02 637.01 o 1 2 0 641.02 897.64 25.38 o 2 2 0 22727.54 19067.92 1050.51 o 3 2 0 611.33 739.02 34.70 o 4 2 0 3517.11 4018.85 211.66 o 5 2 0 516.76 538.61 50.15 o 6 2 0 9165.34 8968.13 578.82 o 7 2 0 36.20 95.30 33.96 o 8 2 0 2061.43 2127.29 117.75 o 9 2 0 1242.57 1436.27 83.83 o 10 2 0 6558.30 5648.38 297.30 o 11 2 0 83.25 75.09 17.67 o 12 2 0 5966.62 5748.41 342.50 o 13 2 0 0.21 5.26 14.18 o 14 2 0 23.95 53.89 23.33 o 15 2 0 0.86 0.40 11.68 o 16 2 0 2269.30 2069.55 219.28 o 17 2 0 37.47 24.59 17.04 o 18 2 0 844.32 768.96 60.71 o 19 2 0 0.88 4.32 23.80 o 20 2 0 107.69 84.29 22.69 o 21 2 0 0.33 18.09 26.49 o 22 2 0 554.23 443.00 42.53 o 1 3 0 141.82 113.65 6.84 o 2 3 0 7064.98 6792.02 172.43 o 3 3 0 264.95 288.63 15.19 o 4 3 0 13320.63 13035.24 451.63 o 5 3 0 306.07 296.50 35.47 o 6 3 0 609.43 622.14 149.50 o 7 3 0 1582.79 1835.58 108.96 o 8 3 0 10526.23 11032.04 570.58 o 9 3 0 353.15 444.03 35.39 o 10 3 0 1039.01 1342.70 80.74 o 11 3 0 35.82 52.53 17.98 o 12 3 0 1050.52 1097.09 70.07 o 13 3 0 5.93 22.64 25.09 o 14 3 0 3838.17 3639.77 199.61 o 15 3 0 60.36 28.59 19.17 o 16 3 0 735.80 744.66 92.87 o 17 3 0 132.32 137.87 21.59 o 18 3 0 703.97 794.04 113.71 o 19 3 0 204.13 209.28 30.19 o 20 3 0 753.44 645.08 52.84 o 21 3 0 7.77 -1.17 17.53 o 22 3 0 8.54 -9.10 27.30 o 0 4 0 2717.40 2637.85 98.67 o 1 4 0 1376.90 1405.62 39.16 o 2 4 0 3914.53 4327.79 122.24 o 3 4 0 1029.51 939.79 32.14 o 4 4 0 4074.71 4657.09 173.35 o 5 4 0 44.70 32.42 10.25 o 6 4 0 13820.72 12817.79 536.74 o 7 4 0 38.55 60.20 17.60 o 8 4 0 851.51 1058.02 65.85 o 9 4 0 0.88 27.85 16.16 o 10 4 0 1946.58 1917.57 110.85 o 11 4 0 159.47 182.76 25.92 o 12 4 0 3939.44 4155.53 225.93 o 13 4 0 1.12 10.79 23.40 o 14 4 0 26.61 52.82 57.61 o 15 4 0 3.66 -5.66 15.78 o 16 4 0 1067.91 1093.49 74.47 o 17 4 0 39.88 38.49 21.70 o 18 4 0 1012.06 1003.09 109.16 o 19 4 0 54.87 61.37 20.13 o 20 4 0 8.70 16.55 20.42 o 21 4 0 30.92 29.31 23.01 o 1 5 0 55.21 58.40 8.69 o 2 5 0 10733.48 10607.81 327.99 o 3 5 0 36.09 34.98 9.87 o 4 5 0 10026.74 10051.54 336.04 o 5 5 0 1827.86 1889.59 76.83 o 6 5 0 280.45 481.25 58.77 o 7 5 0 102.44 137.30 17.40 o 8 5 0 7476.69 7487.69 400.12 o 9 5 0 685.32 750.64 53.13 o 10 5 0 1395.72 1440.90 87.90 o 11 5 0 2.12 16.80 27.54 o 12 5 0 1234.80 1198.65 78.04 o 13 5 0 15.30 22.98 19.99 o 14 5 0 2721.05 3058.95 173.78 o 15 5 0 85.22 103.44 36.93 o 16 5 0 189.49 158.52 30.32 o 17 5 0 182.88 163.64 30.66 o 18 5 0 452.23 522.29 65.90 o 19 5 0 17.51 21.69 23.56 o 20 5 0 475.93 531.28 42.93 o 21 5 0 0.67 -12.43 28.18 o 0 6 0 4207.68 4050.18 219.00 o 1 6 0 6.45 13.39 8.60 o 2 6 0 423.58 552.56 23.86 o 3 6 0 925.71 1026.67 41.62 o 4 6 0 2791.44 2824.44 100.11 o 5 6 0 34.39 34.71 10.39 o 6 6 0 5911.19 6107.40 233.35 o 7 6 0 21.95 4.40 12.27 o 8 6 0 41.67 34.07 19.58 o 9 6 0 25.46 50.38 21.08 o 10 6 0 1202.71 1283.75 91.86 o 11 6 0 275.76 272.80 34.25 o 12 6 0 952.01 954.26 95.74 o 13 6 0 36.79 34.69 23.33 o 14 6 0 0.04 17.25 36.11 o 15 6 0 113.92 109.58 26.89 o 16 6 0 891.03 848.33 65.71 o 17 6 0 0.48 9.81 22.71 o 18 6 0 225.39 248.83 39.21 o 19 6 0 3.99 -1.97 22.01 o 20 6 0 11.92 -1.23 23.24 o 1 7 0 494.29 483.27 23.15 o 2 7 0 3188.03 3433.42 112.06 o 3 7 0 11.91 10.21 11.03 o 4 7 0 1951.00 1965.52 73.24 o 5 7 0 567.65 572.75 31.04 o 6 7 0 124.27 168.71 21.37 o 7 7 0 425.43 448.05 33.12 o 8 7 0 943.93 922.75 53.62 o 9 7 0 477.43 495.12 36.29 o 10 7 0 1273.79 1313.27 111.17 o 11 7 0 311.71 307.17 36.35 o 12 7 0 113.02 122.44 28.12 o 13 7 0 96.88 93.95 27.54 o 14 7 0 1153.86 1219.82 85.14 o 15 7 0 43.96 27.21 22.69 o 16 7 0 64.32 34.23 23.70 o 17 7 0 86.12 78.31 30.94 o 18 7 0 73.92 45.37 25.63 o 19 7 0 0.81 4.69 23.51 o 0 8 0 1334.10 1254.30 79.75 o 1 8 0 39.09 5.19 11.27 o 2 8 0 603.28 678.56 50.12 o 3 8 0 252.18 226.02 20.02 o 4 8 0 596.71 649.70 31.76 o 5 8 0 194.89 202.56 20.28 o 6 8 0 1047.12 1057.72 59.57 o 7 8 0 94.38 61.35 18.15 o 8 8 0 124.39 100.63 20.69 o 9 8 0 114.41 127.20 22.65 o 10 8 0 697.81 724.89 47.57 o 11 8 0 0.20 25.64 18.73 o 12 8 0 683.07 607.65 43.94 o 13 8 0 8.50 37.52 25.99 o 14 8 0 0.32 13.51 24.88 o 15 8 0 81.77 90.51 35.88 o 16 8 0 200.50 216.53 39.95 o 17 8 0 2.02 2.27 23.63 o 1 9 0 4.19 8.29 12.87 o 2 9 0 918.94 835.73 43.27 o 3 9 0 2.43 -13.70 18.20 o 4 9 0 845.23 828.13 62.17 o 5 9 0 41.14 37.42 17.30 o 6 9 0 94.77 61.21 24.50 o 7 9 0 6.78 5.29 19.94 o 8 9 0 434.25 426.63 65.75 o 9 9 0 8.53 10.97 30.16 o 10 9 0 462.70 517.83 50.95 o 11 9 0 26.03 14.85 37.81 o 12 9 0 100.95 93.83 34.04 o 13 9 0 21.04 25.36 24.98 o 14 9 0 382.78 380.02 46.35 o 15 9 0 7.88 0.72 23.76 o 0 10 0 469.52 553.14 49.61 o 1 10 0 131.68 140.22 21.30 o 2 10 0 252.65 273.32 28.61 o 3 10 0 157.88 157.40 24.62 o 4 10 0 201.28 212.18 26.84 o 5 10 0 36.57 39.41 18.32 o 6 10 0 431.82 430.85 45.15 o 7 10 0 109.12 106.13 28.81 o 8 10 0 11.87 -5.24 18.87 o 9 10 0 86.53 94.68 29.59 o 10 10 0 217.44 255.14 40.98 o 11 10 0 2.62 5.85 22.56 o 12 10 0 197.42 204.71 38.53 o 13 10 0 7.39 23.69 46.50 o 1 11 0 56.61 27.74 18.94 o 2 11 0 316.74 312.02 33.10 o 3 11 0 24.98 32.43 18.33 o 4 11 0 216.80 205.71 27.88 o 5 11 0 19.20 14.53 23.21 o 6 11 0 16.70 2.56 22.59 o 7 11 0 36.06 26.86 25.07 o 8 11 0 219.14 259.79 41.71 o 9 11 0 3.46 -7.39 22.68 o 10 11 0 45.68 74.82 30.46 o 0 12 0 120.63 98.60 43.00 o 1 12 0 8.58 -1.00 21.81 o 2 12 0 25.54 8.38 19.05 o 3 12 0 50.13 33.89 20.44 o 4 12 0 32.38 48.83 22.82 o 5 12 0 1.81 -24.33 37.11 o 6 12 0 72.00 49.14 29.33 o -23 0 1 15.85 6.13 23.05 o -21 0 1 669.66 512.14 63.07 o -19 0 1 853.36 598.72 66.10 o -17 0 1 203.50 172.81 33.84 o -15 0 1 2507.70 1967.92 161.09 o -13 0 1 4718.55 4164.78 222.29 o -9 0 1 10166.05 9344.16 482.75 o -7 0 1 3971.89 3721.49 196.51 o -5 0 1 618.18 652.01 39.82 o -3 0 1 42564.13 37414.94 2715.12 o 5 0 1 58.21 36.57 8.18 o 7 0 1 2043.49 1535.10 172.78 o 9 0 1 12741.01 12804.66 658.68 o 11 0 1 49.35 27.18 23.89 o 13 0 1 6597.94 5906.96 310.88 o 15 0 1 2905.34 2188.75 176.96 o 17 0 1 367.85 355.37 46.50 o 19 0 1 1637.84 1326.14 119.25 o 21 0 1 226.05 149.83 37.51 o -23 1 1 543.18 439.24 43.14 o -22 1 1 2.91 -2.49 16.47 o -21 1 1 367.96 301.69 47.55 o -20 1 1 1.27 5.86 15.90 o -19 1 1 227.57 192.12 26.01 o -18 1 1 6.65 -4.80 13.11 o -17 1 1 2457.63 1999.67 117.32 o -16 1 1 125.77 101.38 16.64 o -15 1 1 376.58 321.52 25.19 o -14 1 1 8.40 10.05 11.75 o -13 1 1 4208.27 3817.86 144.71 o -12 1 1 13.73 18.33 9.30 o -11 1 1 17051.32 14176.19 514.50 o -10 1 1 197.04 216.94 15.09 o -9 1 1 68.82 108.47 12.47 o -8 1 1 68.07 67.99 10.03 o -7 1 1 9582.30 8942.85 424.07 o -6 1 1 1406.85 1204.06 143.00 o -5 1 1 6372.24 7349.56 481.97 o -4 1 1 4926.82 5239.72 276.17 o -3 1 1 1670.46 1564.87 206.97 o -2 1 1 42.46 43.83 8.77 o 1 1 1 8351.33 8190.12 917.71 o 2 1 1 4538.08 4582.91 612.49 o 3 1 1 906.06 766.89 52.24 o 4 1 1 11.80 88.65 39.97 o 5 1 1 15965.08 15687.04 619.04 o 6 1 1 157.88 148.30 14.94 o 7 1 1 14335.20 12847.43 536.29 o 8 1 1 2228.28 2156.63 95.47 o 9 1 1 7072.80 6801.30 474.75 o 10 1 1 30.51 51.61 11.49 o 11 1 1 13344.07 11375.04 414.78 o 12 1 1 109.56 109.95 12.34 o 13 1 1 1261.41 1391.71 93.55 o 14 1 1 1.67 -5.02 13.57 o 15 1 1 1956.48 1628.97 78.53 o 16 1 1 36.36 33.63 16.85 o 17 1 1 1330.85 1071.13 69.79 o 18 1 1 2.08 -1.11 14.59 o 19 1 1 51.86 66.71 19.60 o 20 1 1 17.44 11.82 16.66 o 21 1 1 606.84 466.21 41.84 o 22 1 1 1.04 -3.11 17.20 o -22 2 1 12.23 8.36 18.46 o -21 2 1 547.75 415.31 39.99 o -20 2 1 60.48 14.87 17.10 o -19 2 1 668.93 547.11 45.81 o -18 2 1 8.70 12.85 17.05 o -17 2 1 131.51 144.22 20.25 o -16 2 1 260.70 314.67 60.53 o -15 2 1 2900.61 2874.17 207.82 o -14 2 1 0.95 -0.89 11.22 o -13 2 1 2815.19 2596.59 144.93 o -12 2 1 25.22 2.17 13.39 o -11 2 1 556.37 593.83 152.28 o -10 2 1 103.05 123.81 13.28 o -9 2 1 13268.50 12118.92 507.41 o -8 2 1 6.46 20.01 12.36 o -7 2 1 646.65 779.33 49.28 o -6 2 1 5718.79 6396.53 333.25 o -5 2 1 6536.09 6861.92 485.15 o -4 2 1 2740.94 2894.26 154.39 o -3 2 1 14028.99 14700.44 753.27 o -2 2 1 4455.91 5241.38 243.91 o -1 2 1 691.86 477.72 31.72 o 0 2 1 15667.64 13957.89 574.47 o 1 2 1 31682.81 29980.82 985.72 o 2 2 1 49.27 116.92 20.13 o 3 2 1 427.30 533.47 111.56 o 4 2 1 7420.09 7020.74 280.39 o 5 2 1 3796.05 4440.03 262.49 o 6 2 1 1220.38 1266.97 56.29 o 7 2 1 14887.27 15160.35 778.39 o 8 2 1 122.89 163.47 26.43 o 9 2 1 2647.43 2771.52 369.95 o 10 2 1 19.91 32.88 14.85 o 11 2 1 444.79 331.56 41.31 o 12 2 1 1.01 1.27 13.01 o 13 2 1 3325.96 3349.29 183.48 o 14 2 1 34.45 30.24 15.16 o 15 2 1 2705.27 2617.16 197.43 o 16 2 1 95.14 65.32 15.76 o 17 2 1 155.43 150.35 31.07 o 18 2 1 265.73 252.65 30.09 o 19 2 1 1351.31 1152.57 77.30 o 20 2 1 18.55 16.82 17.50 o 21 2 1 288.63 221.86 30.32 o 22 2 1 20.47 4.80 17.18 o -22 3 1 1.88 -0.70 18.27 o -21 3 1 174.27 168.25 29.47 o -20 3 1 0.16 -6.52 16.40 o -19 3 1 207.06 203.92 25.72 o -18 3 1 185.11 181.21 23.88 o -17 3 1 1581.25 1602.00 126.26 o -16 3 1 0.33 7.57 18.13 o -15 3 1 192.66 188.33 27.06 o -14 3 1 2.79 -4.52 14.80 o -13 3 1 2269.09 2314.54 156.88 o -12 3 1 46.95 88.95 20.77 o -11 3 1 4794.60 4952.10 264.22 o -10 3 1 63.08 96.95 18.53 o -9 3 1 566.00 629.18 44.27 o -8 3 1 0.23 6.13 17.27 o -7 3 1 6222.62 6691.57 350.15 o -6 3 1 44.40 38.40 13.06 o -5 3 1 11921.32 11537.20 591.00 o -4 3 1 1087.63 1150.90 54.28 o -3 3 1 548.77 877.46 37.30 o -2 3 1 678.30 828.26 29.64 o -1 3 1 24334.30 26608.17 812.34 o 0 3 1 56.75 61.75 7.74 o 1 3 1 14082.68 13022.68 358.26 o 2 3 1 59.71 94.42 7.66 o 3 3 1 5947.56 5585.93 214.18 o 4 3 1 8.55 17.83 18.93 o 5 3 1 16033.79 13998.34 554.31 o 6 3 1 47.03 9.01 10.83 o 7 3 1 6719.74 6925.78 361.69 o 8 3 1 89.99 99.96 17.86 o 9 3 1 3517.73 3398.56 184.01 o 10 3 1 21.59 18.29 15.62 o 11 3 1 4591.60 4821.72 257.88 o 12 3 1 5.90 3.14 13.48 o 13 3 1 617.34 744.51 53.37 o 14 3 1 8.18 11.09 22.29 o 15 3 1 792.43 865.83 61.60 o 16 3 1 75.25 63.30 21.32 o 17 3 1 2304.52 2377.34 176.70 o 18 3 1 85.97 52.79 18.31 o 19 3 1 20.94 2.82 17.09 o 20 3 1 4.09 16.74 24.77 o 21 3 1 423.98 402.62 42.80 o 22 3 1 0.37 13.56 18.94 o -22 4 1 1.78 10.64 20.59 o -21 4 1 325.95 301.05 54.32 o -20 4 1 4.21 -1.29 15.64 o -19 4 1 1143.54 1309.43 71.67 o -18 4 1 147.18 126.70 22.45 o -16 4 1 25.61 21.76 20.62 o -15 4 1 2565.24 2670.64 152.87 o -14 4 1 0.34 0.36 17.74 o -13 4 1 1888.11 2004.38 119.75 o -12 4 1 29.73 18.09 20.45 o -11 4 1 73.43 112.21 23.45 o -10 4 1 336.52 344.67 33.11 o -9 4 1 10405.96 10522.74 546.52 o -8 4 1 587.54 619.64 44.74 o -7 4 1 5519.62 5231.66 184.70 o -5 4 1 3000.25 3200.47 173.25 o -4 4 1 601.61 646.53 35.35 o -3 4 1 15151.55 15644.97 430.16 o -2 4 1 286.03 357.61 14.45 o -1 4 1 1633.92 1808.03 53.61 o 0 4 1 435.10 472.02 17.48 o 1 4 1 6390.25 7202.36 200.10 o 2 4 1 322.12 334.00 14.95 o 3 4 1 18248.24 18571.78 542.21 o 4 4 1 2095.74 2541.96 89.29 o 5 4 1 378.10 530.75 112.86 o 6 4 1 664.73 647.49 63.89 o 7 4 1 6675.12 6763.09 354.67 o 8 4 1 47.44 38.66 35.21 o 9 4 1 1582.69 1768.93 102.63 o 10 4 1 77.81 59.09 34.28 o 11 4 1 68.97 84.91 29.93 o 12 4 1 189.54 194.60 26.72 o 13 4 1 2829.20 2970.39 167.16 o 14 4 1 162.94 161.58 27.84 o 15 4 1 1404.08 1543.26 102.57 o 16 4 1 251.96 230.89 33.10 o 17 4 1 211.47 207.92 32.04 o 18 4 1 2.98 7.73 20.31 o 19 4 1 649.68 725.84 73.64 o 20 4 1 4.48 -2.43 18.67 o 21 4 1 154.98 152.10 30.76 o -21 5 1 77.36 77.19 24.20 o -20 5 1 4.09 -1.56 18.17 o -19 5 1 104.77 111.11 30.18 o -18 5 1 10.83 19.17 25.27 o -17 5 1 1018.48 1046.03 75.32 o -16 5 1 4.79 13.28 21.99 o -15 5 1 205.46 184.19 31.03 o -14 5 1 21.20 1.86 18.64 o -13 5 1 973.66 982.18 67.78 o -12 5 1 259.34 231.56 42.42 o -11 5 1 1964.91 1960.26 114.79 o -10 5 1 45.56 59.34 22.64 o -9 5 1 514.55 485.17 40.50 o -8 5 1 3.83 7.64 24.97 o -7 5 1 5583.87 5614.71 199.04 o -6 5 1 388.76 373.83 20.37 o -5 5 1 6603.40 6495.87 229.29 o -4 5 1 284.69 356.47 16.36 o -3 5 1 12.19 301.85 14.83 o 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