#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230386.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_2230386_Fobs loop_ _publ_author_name 'Keng, Thy Chun' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[tribenzyltin(IV)]-\m-4-formyl-2-methoxy-6-nitrophenolato-\k^2^O^1^:O^4^] ; _journal_coeditor_code JH2283 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m710 _journal_volume 67 _journal_year 2011 _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 106.370 _cell_angle_gamma 90.000 _cell_length_a 12.1241 _cell_length_b 16.5829 _cell_length_c 13.3893 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file jh2283Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.13 _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 2 0 0 4279.22 4412.23 82.16 o 4 0 0 18749.29 19432.42 268.51 o 6 0 0 706.59 825.06 23.15 o 8 0 0 13454.57 13306.47 168.03 o 10 0 0 300.82 348.02 35.33 o 12 0 0 6365.31 6579.88 169.26 o 14 0 0 1071.59 965.44 95.62 o 1 1 0 223.48 230.88 14.60 o 2 1 0 6164.56 6377.66 53.50 o 3 1 0 1898.99 2006.83 22.83 o 4 1 0 1297.84 1417.48 19.80 o 5 1 0 802.77 825.00 15.30 o 6 1 0 6272.36 6142.43 60.47 o 7 1 0 2247.72 2306.77 49.16 o 8 1 0 918.62 1065.25 23.76 o 9 1 0 851.43 853.87 31.36 o 10 1 0 6658.14 6502.08 131.54 o 11 1 0 2.94 15.73 12.92 o 12 1 0 1362.61 1276.78 51.43 o 13 1 0 42.21 13.26 18.29 o 14 1 0 549.57 542.56 78.21 o 15 1 0 82.27 43.74 30.29 o 0 2 0 28517.93 30733.15 336.36 o 1 2 0 16491.91 17563.96 146.63 o 2 2 0 6672.70 7086.93 59.61 o 3 2 0 8289.11 8417.89 67.02 o 4 2 0 55.96 49.17 5.46 o 5 2 0 8310.50 8193.59 82.07 o 6 2 0 117.32 94.44 7.82 o 7 2 0 396.02 351.27 13.04 o 8 2 0 5434.25 5249.45 57.82 o 9 2 0 4504.73 4567.74 76.56 o 10 2 0 128.54 122.26 19.96 o 11 2 0 435.46 385.47 37.81 o 12 2 0 2769.43 2866.45 77.45 o 13 2 0 3839.22 3835.32 94.58 o 14 2 0 1866.11 1886.97 68.99 o 15 2 0 116.46 159.87 38.01 o 1 3 0 34296.82 36319.34 277.61 o 2 3 0 4675.01 4945.76 49.67 o 3 3 0 19034.37 19434.85 154.14 o 4 3 0 993.44 1078.21 18.27 o 5 3 0 11570.97 11914.82 113.15 o 6 3 0 4414.15 4429.59 53.18 o 7 3 0 15285.25 15438.94 147.23 o 8 3 0 308.46 322.09 15.33 o 9 3 0 3474.87 3442.22 73.76 o 10 3 0 163.95 173.26 22.20 o 11 3 0 2048.04 1979.06 60.11 o 12 3 0 43.58 22.57 17.64 o 13 3 0 122.04 75.99 23.02 o 14 3 0 316.74 312.12 35.49 o 15 3 0 1075.01 1136.59 78.01 o 0 4 0 11170.89 12044.27 138.94 o 1 4 0 331.21 328.43 10.35 o 2 4 0 916.01 935.04 20.05 o 3 4 0 7930.74 8080.99 72.04 o 4 4 0 90.82 68.88 10.28 o 5 4 0 1936.67 1670.03 37.44 o 6 4 0 1355.85 1483.01 27.34 o 7 4 0 1768.91 1689.03 30.65 o 8 4 0 333.47 334.92 16.10 o 9 4 0 7178.78 6929.32 115.33 o 10 4 0 678.62 734.14 40.44 o 11 4 0 129.54 106.75 20.24 o 12 4 0 31.07 21.26 18.11 o 13 4 0 3358.96 3505.05 90.73 o 14 4 0 8.56 11.76 19.86 o 15 4 0 0.59 -4.05 19.83 o 1 5 0 1962.06 2028.30 25.68 o 2 5 0 2243.29 2040.23 24.42 o 3 5 0 10480.72 10908.37 103.37 o 4 5 0 3175.87 3484.66 40.29 o 5 5 0 5511.50 5997.35 61.75 o 6 5 0 4153.01 4248.21 54.05 o 7 5 0 14734.05 14640.28 143.43 o 8 5 0 190.39 177.74 13.47 o 9 5 0 1241.29 1092.31 40.47 o 10 5 0 1466.25 1489.46 49.71 o 11 5 0 3323.98 3393.46 80.89 o 12 5 0 490.40 478.24 37.51 o 13 5 0 84.87 66.94 21.82 o 14 5 0 80.32 50.84 22.65 o 15 5 0 1906.87 1869.60 71.71 o 0 6 0 1733.65 1549.91 37.00 o 1 6 0 12271.60 12707.40 108.08 o 2 6 0 10.86 6.97 7.54 o 3 6 0 12577.82 13366.83 106.45 o 4 6 0 12343.38 12260.18 108.14 o 5 6 0 14864.75 15040.34 130.96 o 6 6 0 99.11 77.76 9.04 o 7 6 0 1708.60 1717.82 49.62 o 8 6 0 1257.29 1164.35 28.28 o 9 6 0 670.95 641.92 41.37 o 10 6 0 174.61 141.98 28.74 o 11 6 0 749.80 772.87 44.27 o 12 6 0 756.08 813.59 47.89 o 13 6 0 1535.70 1521.97 61.22 o 14 6 0 134.50 155.97 29.31 o 1 7 0 3875.80 4024.43 44.41 o 2 7 0 14310.33 14169.44 122.68 o 3 7 0 5106.44 5286.18 51.63 o 4 7 0 275.89 311.21 12.98 o 5 7 0 2419.96 2553.48 50.97 o 6 7 0 10265.22 10391.84 99.97 o 7 7 0 4779.96 4931.45 64.67 o 8 7 0 1361.93 1405.42 32.01 o 9 7 0 292.63 256.74 20.66 o 10 7 0 4580.31 4586.02 93.26 o 11 7 0 678.76 608.66 39.74 o 12 7 0 1181.49 1298.17 52.77 o 13 7 0 82.82 112.21 25.01 o 14 7 0 1668.74 1600.63 64.51 o 0 8 0 12438.32 11820.81 149.04 o 1 8 0 2.30 10.83 6.00 o 2 8 0 6.57 -3.14 5.97 o 3 8 0 2090.99 2423.50 31.49 o 4 8 0 22236.20 21854.81 170.02 o 5 8 0 15.00 19.79 6.59 o 6 8 0 681.47 695.00 20.68 o 7 8 0 51.83 58.28 10.50 o 8 8 0 3539.31 3541.36 54.99 o 9 8 0 3.25 7.27 9.66 o 10 8 0 762.11 811.70 49.81 o 11 8 0 93.67 90.59 20.89 o 12 8 0 2308.91 2375.41 131.25 o 13 8 0 5.79 -10.82 16.78 o 14 8 0 336.60 311.18 36.48 o 1 9 0 2119.28 2204.78 35.81 o 2 9 0 27238.34 27313.73 224.00 o 3 9 0 3220.30 3168.74 55.48 o 4 9 0 2007.48 2116.46 31.28 o 5 9 0 462.90 434.35 16.03 o 6 9 0 14267.48 14302.54 115.75 o 7 9 0 4.93 6.73 8.44 o 8 9 0 352.77 296.52 19.15 o 9 9 0 18.11 28.05 10.64 o 10 9 0 4222.75 4254.81 90.52 o 11 9 0 576.34 543.39 38.25 o 12 9 0 190.07 178.41 26.64 o 13 9 0 246.08 239.94 42.45 o 14 9 0 1156.72 1153.58 63.19 o 0 10 0 4013.08 3817.19 67.63 o 1 10 0 7829.93 7656.90 101.99 o 2 10 0 1466.46 1535.30 28.88 o 3 10 0 1234.58 1013.98 26.55 o 4 10 0 8613.45 8195.95 78.30 o 5 10 0 3271.06 3215.84 40.06 o 6 10 0 1.52 14.87 8.05 o 7 10 0 220.04 192.84 13.38 o 8 10 0 4303.39 4264.76 61.58 o 9 10 0 3284.11 3385.98 54.09 o 10 10 0 2123.33 2034.37 61.11 o 11 10 0 64.13 45.96 18.88 o 12 10 0 945.89 973.35 53.13 o 13 10 0 1005.93 905.36 97.44 o 1 11 0 3182.29 3201.52 41.98 o 2 11 0 2804.94 2681.25 54.76 o 3 11 0 7750.77 7475.34 89.24 o 4 11 0 346.14 331.32 17.33 o 5 11 0 1590.34 1535.14 27.96 o 6 11 0 944.95 1004.69 23.29 o 7 11 0 565.52 592.95 21.17 o 8 11 0 0.64 4.04 9.03 o 9 11 0 77.76 69.50 12.60 o 10 11 0 1212.68 1271.05 39.60 o 11 11 0 2471.59 2375.90 63.05 o 12 11 0 106.43 58.28 30.51 o 13 11 0 440.51 421.19 55.01 o 0 12 0 2096.24 2179.97 76.66 o 1 12 0 3744.35 3630.83 47.05 o 2 12 0 246.09 230.24 15.66 o 3 12 0 7912.52 7618.95 92.58 o 4 12 0 700.24 681.95 24.10 o 5 12 0 4785.11 4624.95 57.19 o 6 12 0 21.25 34.00 8.98 o 7 12 0 3542.27 3330.41 45.53 o 8 12 0 60.69 35.83 10.78 o 9 12 0 4144.75 4210.85 64.20 o 10 12 0 146.59 133.81 90.56 o 11 12 0 434.96 578.42 93.06 o 12 12 0 155.55 125.98 35.85 o 13 12 0 2360.31 2536.53 149.89 o 1 13 0 465.29 463.73 19.60 o 2 13 0 70.10 86.57 12.49 o 3 13 0 8079.96 7440.75 248.57 o 4 13 0 70.74 64.35 11.67 o 5 13 0 898.56 852.41 24.69 o 6 13 0 283.80 293.40 17.55 o 7 13 0 2720.49 2596.54 40.61 o 8 13 0 649.80 642.93 48.88 o 9 13 0 404.69 514.54 33.06 o 10 13 0 9.67 17.05 23.71 o 11 13 0 2780.32 2848.73 211.54 o 12 13 0 81.34 60.32 31.54 o 0 14 0 64.85 65.13 15.16 o 1 14 0 9820.29 9597.74 95.87 o 2 14 0 3.00 14.79 11.09 o 3 14 0 2371.27 2272.86 50.73 o 4 14 0 4014.52 3966.31 73.10 o 5 14 0 1348.52 1307.99 30.08 o 6 14 0 0.33 -2.03 10.99 o 7 14 0 556.24 560.02 30.30 o 8 14 0 1022.20 1035.34 39.46 o 9 14 0 1903.78 1952.59 56.75 o 10 14 0 1161.44 1054.24 75.68 o 11 14 0 3.58 4.65 29.97 o 1 15 0 956.75 933.19 26.85 o 2 15 0 4449.17 4415.68 69.07 o 3 15 0 2130.66 1956.00 48.20 o 4 15 0 40.51 33.58 15.19 o 5 15 0 420.23 427.68 26.53 o 6 15 0 5152.98 5158.10 82.86 o 7 15 0 293.54 266.92 23.19 o 8 15 0 1.90 -6.73 13.27 o 9 15 0 509.20 537.14 43.60 o 10 15 0 1172.72 1157.01 107.66 o 11 15 0 1151.68 1118.11 98.69 o 0 16 0 2220.63 2239.86 54.79 o 1 16 0 206.03 224.59 22.09 o 2 16 0 468.14 521.56 28.83 o 3 16 0 442.61 384.71 25.60 o 4 16 0 6491.80 6672.82 108.90 o 5 16 0 5.65 14.14 14.87 o 6 16 0 556.49 546.80 30.81 o 7 16 0 374.99 349.44 26.63 o 8 16 0 2397.49 2457.81 53.40 o 9 16 0 175.23 254.87 43.22 o 10 16 0 942.50 875.03 72.42 o 1 17 0 153.23 180.36 20.38 o 2 17 0 8394.38 8254.87 116.56 o 3 17 0 1.95 -0.43 16.97 o 4 17 0 740.98 766.55 36.61 o 5 17 0 52.24 57.00 14.43 o 6 17 0 3842.16 3876.62 67.80 o 7 17 0 77.82 84.37 16.63 o 8 17 0 41.46 16.06 14.04 o 9 17 0 148.91 157.73 36.63 o 0 18 0 2351.54 2521.57 140.09 o 1 18 0 1344.05 1331.32 72.49 o 2 18 0 28.50 44.76 17.22 o 3 18 0 735.18 760.30 37.27 o 4 18 0 2915.08 2812.84 62.76 o 5 18 0 454.36 517.74 29.22 o 6 18 0 2.75 25.33 14.23 o 7 18 0 318.43 384.28 27.02 o 8 18 0 2023.16 1958.36 62.30 o 1 19 0 2029.77 2037.01 91.74 o 2 19 0 397.70 341.20 46.42 o 3 19 0 1977.33 1931.31 89.70 o 4 19 0 19.48 1.97 20.45 o 5 19 0 147.58 183.85 22.90 o 6 19 0 728.32 719.17 39.14 o 7 19 0 2249.08 2365.24 62.46 o 0 20 0 90.93 150.10 51.07 o 1 20 0 1090.58 1191.52 82.34 o 2 20 0 25.21 43.46 29.82 o 3 20 0 828.28 969.33 75.67 o 4 20 0 1224.03 1276.07 122.56 o 5 20 0 2059.84 2242.46 116.35 o 6 20 0 17.68 -25.68 25.68 o 1 21 0 1262.34 1371.67 92.59 o 2 21 0 357.21 429.22 55.68 o 3 21 0 164.70 242.70 45.75 o 4 21 0 3.69 -2.73 17.33 o 0 22 0 1083.57 1238.03 128.02 o 1 22 0 1659.84 1744.55 95.30 o -15 0 1 922.71 918.96 97.07 o -13 0 1 5364.46 5177.04 190.37 o -11 0 1 5954.98 6094.55 193.79 o -9 0 1 10620.59 10712.63 145.65 o -7 0 1 12853.89 13251.62 165.50 o -5 0 1 12627.82 13292.93 158.45 o -3 0 1 8991.32 9244.39 108.78 o -1 0 1 25101.97 23811.94 442.12 o 1 0 1 73948.87 75845.21 1402.39 o 3 0 1 18411.12 19121.39 367.35 o 5 0 1 15973.20 15685.15 234.10 o 7 0 1 897.16 877.80 41.27 o 9 0 1 8214.32 8296.37 163.12 o 11 0 1 497.78 392.72 40.05 o 13 0 1 6778.17 6958.10 245.16 o 15 0 1 118.68 66.59 48.09 o -15 1 1 1197.54 1039.10 87.31 o -14 1 1 348.14 287.36 40.41 o -13 1 1 68.48 62.09 26.64 o -12 1 1 3.28 9.11 16.01 o -11 1 1 2364.30 2203.27 62.39 o -10 1 1 736.62 793.99 43.63 o -9 1 1 6922.70 6983.36 79.67 o -8 1 1 16.69 23.57 7.14 o -7 1 1 8925.21 8961.81 85.15 o -6 1 1 10076.64 10774.99 117.73 o -5 1 1 2279.96 2084.54 30.93 o -4 1 1 135.19 164.28 8.75 o -3 1 1 5003.85 5581.77 53.80 o -2 1 1 3809.24 3864.97 38.19 o -1 1 1 11113.76 12064.86 99.74 o 0 1 1 1165.67 762.01 45.10 o 1 1 1 4747.29 5159.49 44.69 o 2 1 1 2193.68 2311.78 20.05 o 3 1 1 26280.14 27034.18 192.09 o 4 1 1 1660.55 1714.04 25.49 o 5 1 1 101.25 71.07 6.05 o 6 1 1 341.54 298.27 11.37 o 7 1 1 13021.41 13196.71 129.42 o 8 1 1 26.78 38.75 11.85 o 9 1 1 349.22 283.74 22.24 o 10 1 1 1634.28 1558.90 45.00 o 11 1 1 3512.85 3504.35 92.22 o 12 1 1 863.28 856.34 43.06 o 13 1 1 1201.24 1159.22 57.55 o 14 1 1 5.77 34.64 22.04 o 15 1 1 1359.19 1484.15 142.19 o -15 2 1 231.42 186.16 38.46 o -14 2 1 12.00 48.01 34.97 o -13 2 1 2549.66 2790.53 78.31 o -12 2 1 2392.59 2361.68 68.38 o -11 2 1 245.05 270.34 26.87 o -10 2 1 131.19 157.23 23.17 o -9 2 1 5861.34 5812.48 70.14 o -8 2 1 3468.95 3443.22 47.52 o -7 2 1 9449.79 9620.62 100.60 o -6 2 1 83.51 100.27 8.87 o -5 2 1 5754.54 5853.42 62.51 o -4 2 1 10429.96 10578.14 98.59 o -3 2 1 76.77 94.93 6.55 o -2 2 1 5384.53 5440.77 51.64 o -1 2 1 19038.40 20148.60 143.11 o 0 2 1 34211.29 36297.13 261.92 o 1 2 1 22050.79 23626.16 179.54 o 2 2 1 28294.90 30702.70 232.65 o 3 2 1 1470.01 1572.93 21.83 o 4 2 1 7886.28 8178.91 78.98 o 5 2 1 3319.80 3276.90 39.36 o 6 2 1 97.42 98.86 7.39 o 7 2 1 62.90 60.24 6.51 o 8 2 1 5649.31 5643.27 85.02 o 9 2 1 4261.86 4378.36 76.05 o 10 2 1 854.47 855.88 47.15 o 11 2 1 365.68 396.35 39.78 o 12 2 1 2558.54 2478.25 73.18 o 13 2 1 1731.16 1720.40 63.91 o 14 2 1 442.51 389.44 53.41 o 15 2 1 126.45 138.49 30.03 o -15 3 1 450.27 351.67 47.03 o -14 3 1 1385.27 1455.65 72.63 o -13 3 1 4.58 -17.64 17.64 o -12 3 1 1247.06 1173.59 50.83 o -11 3 1 194.73 171.89 23.31 o -10 3 1 10272.38 10026.16 152.89 o -9 3 1 4243.59 4277.05 57.33 o -8 3 1 510.91 486.38 18.98 o -7 3 1 3382.17 3370.94 46.31 o -6 3 1 22098.15 22649.57 203.08 o -5 3 1 1184.08 1355.76 22.06 o -4 3 1 3.70 9.20 4.90 o -3 3 1 96.48 120.95 14.83 o -2 3 1 29570.75 30547.99 236.16 o -1 3 1 5313.02 5699.07 49.72 o 0 3 1 1163.13 1277.72 19.78 o 1 3 1 17237.63 18246.19 152.64 o 2 3 1 19780.97 20557.43 148.01 o 3 3 1 173.82 155.72 8.49 o 4 3 1 394.25 380.12 29.76 o 5 3 1 101.81 94.76 7.43 o 6 3 1 14947.95 15068.48 130.54 o 7 3 1 4164.01 4285.59 49.56 o 8 3 1 3169.64 3134.23 59.24 o 9 3 1 93.82 121.80 16.94 o 10 3 1 2866.03 2947.39 63.32 o 11 3 1 837.03 819.99 45.79 o 12 3 1 1657.81 1682.86 60.33 o 13 3 1 5.00 7.05 17.98 o 14 3 1 943.66 1002.54 58.99 o 15 3 1 396.52 392.96 42.25 o -15 4 1 3.19 18.22 26.60 o -14 4 1 227.43 261.77 32.45 o -13 4 1 8.69 8.14 17.51 o -12 4 1 6122.78 6215.42 119.44 o -11 4 1 66.17 34.64 15.78 o -10 4 1 402.42 378.10 29.19 o -9 4 1 12.74 9.52 9.90 o -8 4 1 4532.19 4198.56 56.61 o -7 4 1 50.88 68.26 9.06 o -6 4 1 5354.23 5813.37 61.14 o -5 4 1 438.49 450.04 14.13 o -4 4 1 17825.31 17810.56 159.54 o -3 4 1 84.22 88.35 6.85 o -2 4 1 1398.67 1545.78 22.89 o -1 4 1 98.98 102.29 6.45 o 0 4 1 29369.82 30539.12 260.26 o 1 4 1 2367.44 2526.82 30.82 o 2 4 1 630.28 638.86 13.13 o 3 4 1 1013.36 1036.93 16.20 o 4 4 1 11567.85 11483.88 109.47 o 5 4 1 640.66 687.61 22.81 o 6 4 1 2210.95 2272.59 32.64 o 7 4 1 24.18 26.78 6.88 o 8 4 1 5311.92 5204.13 64.17 o 9 4 1 673.97 746.93 39.06 o 10 4 1 3175.17 3195.91 75.89 o 11 4 1 297.32 323.26 30.27 o 12 4 1 3187.19 3356.82 86.35 o 13 4 1 3.68 -0.50 17.46 o 14 4 1 1807.77 1863.10 69.97 o -15 5 1 310.42 295.63 45.38 o -14 5 1 3200.32 3193.86 150.89 o -13 5 1 107.21 78.85 23.48 o -12 5 1 174.39 154.06 24.59 o -11 5 1 1578.92 1435.35 50.70 o -10 5 1 5709.63 5586.03 111.25 o -9 5 1 100.53 114.53 12.88 o -8 5 1 596.73 566.77 20.93 o -7 5 1 722.01 816.39 22.18 o -6 5 1 15217.49 15603.55 135.96 o -5 5 1 2836.50 2835.19 36.47 o -4 5 1 65.41 87.28 8.09 o -3 5 1 3859.25 3815.31 41.34 o -2 5 1 5527.42 5504.83 51.28 o -1 5 1 11005.55 12136.04 102.35 o 0 5 1 170.33 169.85 8.06 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