#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204922.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_2204922_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Basu Baul, Tushar S.' 'Mizar, Archana' _publ_section_title ; cis-Bis(8-hydroxyquinolinato-\k^2^N,O)diphenyltin(IV) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m27 _journal_page_last m29 _journal_volume 61 _journal_year 2005 _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 91.396 _cell_angle_gamma 90.000 _cell_length_a 12.8111 _cell_length_b 14.8721 _cell_length_c 12.8378 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file lh6330Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TSBB-94 (L0420)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.09 _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 11254.88 10238.19 651.07 o 4 0 0 158.28 248.78 14.24 o 6 0 0 28736.28 28611.21 409.71 o 8 0 0 4818.30 4672.17 97.36 o 10 0 0 4170.94 4351.78 167.89 o 12 0 0 5513.91 6085.89 193.38 o 14 0 0 4712.51 5465.82 563.02 o 16 0 0 1127.72 1451.13 115.10 o 18 0 0 1259.00 1422.60 170.05 o 2 1 0 538.09 381.70 39.76 o 3 1 0 1621.90 1603.41 27.43 o 4 1 0 6315.61 6162.81 79.21 o 5 1 0 4.70 4.85 5.22 o 6 1 0 6.15 19.62 6.46 o 7 1 0 69.55 75.80 9.17 o 8 1 0 73.23 54.63 9.96 o 9 1 0 10.57 10.17 10.67 o 10 1 0 86.41 49.84 11.77 o 11 1 0 258.99 225.97 15.80 o 12 1 0 153.13 134.31 16.75 o 13 1 0 239.97 192.93 20.86 o 14 1 0 965.21 888.37 41.82 o 15 1 0 3.31 68.22 68.82 o 16 1 0 151.39 140.79 51.07 o 17 1 0 167.16 185.93 73.29 o 18 1 0 13.30 -47.04 104.86 o 1 2 0 455.52 256.56 45.49 o 2 2 0 33620.57 30482.55 799.83 o 3 2 0 15771.45 14725.00 157.20 o 4 2 0 12526.57 11594.82 139.86 o 5 2 0 4865.46 4773.80 54.43 o 6 2 0 14406.04 14520.42 184.17 o 7 2 0 391.57 335.69 10.98 o 8 2 0 9372.57 9629.83 129.39 o 9 2 0 636.24 632.67 16.62 o 10 2 0 6459.75 7143.79 133.79 o 11 2 0 855.41 843.55 27.03 o 12 2 0 5628.34 6303.03 145.85 o 13 2 0 413.61 326.92 25.11 o 14 2 0 1835.58 1971.36 109.83 o 15 2 0 286.82 222.69 54.69 o 16 2 0 1232.25 1079.84 92.24 o 17 2 0 429.56 311.97 81.85 o 1 3 0 7666.88 6730.12 72.31 o 2 3 0 950.53 917.92 27.39 o 3 3 0 7.69 1.06 4.20 o 4 3 0 86.04 86.76 5.58 o 5 3 0 1991.93 2088.13 34.91 o 6 3 0 70.36 80.06 6.27 o 7 3 0 142.02 157.59 10.90 o 8 3 0 958.82 914.11 19.65 o 9 3 0 392.77 401.91 18.57 o 10 3 0 17.60 19.15 12.33 o 11 3 0 167.07 120.08 20.55 o 12 3 0 779.98 700.75 28.16 o 13 3 0 24.09 26.68 25.79 o 14 3 0 284.78 214.78 32.04 o 15 3 0 18.75 17.60 49.30 o 16 3 0 177.62 -2.54 66.36 o 17 3 0 122.60 176.04 102.91 o 0 4 0 10542.55 9062.54 136.19 o 1 4 0 13123.90 11674.60 119.55 o 2 4 0 2659.88 2349.93 31.77 o 3 4 0 6645.01 5982.75 180.08 o 4 4 0 10181.95 9546.50 217.06 o 5 4 0 5809.19 5249.16 88.02 o 6 4 0 6439.48 6058.03 73.78 o 7 4 0 11283.83 11767.38 157.68 o 8 4 0 8416.63 9205.42 171.23 o 9 4 0 9600.43 10469.27 176.22 o 10 4 0 6504.07 7209.10 153.75 o 11 4 0 1030.94 1059.05 36.81 o 12 4 0 2471.11 2602.73 100.90 o 13 4 0 1651.22 1662.05 76.64 o 14 4 0 1136.48 1133.50 110.67 o 15 4 0 1038.16 1095.09 109.99 o 16 4 0 1010.21 863.76 141.21 o 17 4 0 391.31 141.78 127.47 o 1 5 0 24.31 3.23 5.41 o 2 5 0 177.44 200.71 7.11 o 3 5 0 469.81 425.51 18.41 o 4 5 0 753.66 744.58 32.03 o 5 5 0 204.70 203.50 13.24 o 6 5 0 2082.43 2194.18 32.81 o 7 5 0 79.68 84.53 10.54 o 8 5 0 1747.82 1790.71 49.92 o 9 5 0 67.96 63.44 12.42 o 10 5 0 77.54 70.24 13.98 o 11 5 0 373.58 306.19 19.49 o 12 5 0 0.71 41.87 21.73 o 13 5 0 197.73 172.19 38.03 o 14 5 0 126.13 49.32 36.47 o 15 5 0 214.80 152.61 44.94 o 16 5 0 57.79 -71.89 79.79 o 17 5 0 95.79 128.32 79.62 o 0 6 0 6308.02 5876.01 92.41 o 1 6 0 20926.23 19416.86 186.74 o 2 6 0 4347.53 4277.85 57.35 o 3 6 0 11984.95 11278.81 131.75 o 4 6 0 6.34 19.77 6.42 o 5 6 0 18105.86 18053.14 530.44 o 6 6 0 1423.74 1456.46 34.54 o 7 6 0 15865.49 16641.60 193.29 o 8 6 0 3120.17 3239.82 54.47 o 9 6 0 4853.04 5186.27 108.84 o 10 6 0 18.17 19.20 16.98 o 11 6 0 4492.20 4945.69 85.93 o 12 6 0 2094.39 2090.54 51.99 o 13 6 0 1573.56 1521.94 89.20 o 14 6 0 857.90 812.95 68.03 o 15 6 0 1154.56 1025.22 127.05 o 16 6 0 197.13 114.22 100.16 o 17 6 0 1172.68 1091.80 177.52 o 1 7 0 190.18 202.08 14.53 o 2 7 0 3018.69 3318.74 44.98 o 3 7 0 6045.56 6825.64 91.01 o 4 7 0 552.52 573.76 14.47 o 5 7 0 743.72 826.05 54.34 o 6 7 0 587.04 530.90 31.59 o 7 7 0 584.68 602.18 27.01 o 8 7 0 924.37 867.78 28.58 o 9 7 0 704.99 691.54 43.15 o 10 7 0 4.14 2.36 16.73 o 11 7 0 88.88 99.25 24.53 o 12 7 0 26.95 29.87 17.53 o 13 7 0 160.34 103.41 31.99 o 14 7 0 32.37 -26.15 44.50 o 15 7 0 270.82 163.72 62.19 o 16 7 0 111.49 153.35 94.42 o 0 8 0 24.34 32.25 12.38 o 1 8 0 26235.12 25740.76 238.34 o 2 8 0 43.79 25.47 9.22 o 3 8 0 14861.00 14376.48 171.12 o 4 8 0 24.10 34.23 12.01 o 5 8 0 14133.50 14305.01 388.77 o 6 8 0 20.50 8.74 9.58 o 7 8 0 8525.54 9319.06 125.20 o 8 8 0 137.55 116.24 15.93 o 9 8 0 4468.58 4591.14 91.74 o 10 8 0 3.76 4.49 22.67 o 11 8 0 4073.16 4271.14 188.52 o 12 8 0 8.40 1.11 24.60 o 13 8 0 1560.09 1554.78 83.19 o 14 8 0 83.87 119.09 56.55 o 15 8 0 721.32 459.90 120.30 o 16 8 0 0.76 108.69 91.92 o 1 9 0 39.82 46.03 12.35 o 2 9 0 23.87 -11.19 11.19 o 3 9 0 141.66 120.30 11.07 o 4 9 0 474.36 373.35 25.51 o 5 9 0 44.43 37.41 9.91 o 6 9 0 295.05 273.06 18.32 o 7 9 0 162.09 96.77 16.98 o 8 9 0 80.35 56.90 13.03 o 9 9 0 1.91 2.02 28.82 o 10 9 0 1.04 -2.06 29.60 o 11 9 0 71.68 131.71 31.20 o 12 9 0 157.51 115.64 69.28 o 13 9 0 114.82 82.87 78.99 o 14 9 0 12.42 -39.49 67.91 o 15 9 0 46.08 -15.16 52.66 o 16 9 0 16.08 -6.78 122.76 o 0 10 0 1252.48 1269.74 33.87 o 1 10 0 5901.87 5993.54 82.77 o 2 10 0 1361.70 1279.07 29.10 o 3 10 0 11107.72 11424.36 153.05 o 4 10 0 921.72 941.76 27.44 o 5 10 0 9103.98 8904.38 262.24 o 6 10 0 1428.81 1348.17 40.63 o 7 10 0 4417.77 4659.93 89.02 o 8 10 0 367.69 297.54 21.66 o 9 10 0 6247.38 6414.60 188.79 o 10 10 0 818.65 697.68 64.14 o 11 10 0 2663.40 2585.93 125.42 o 12 10 0 144.30 149.65 63.19 o 13 10 0 812.98 819.02 87.87 o 14 10 0 169.63 186.24 60.13 o 15 10 0 522.56 518.20 107.51 o 1 11 0 349.79 338.83 19.11 o 2 11 0 14.72 13.32 12.41 o 3 11 0 119.65 81.43 14.20 o 4 11 0 33.21 -2.45 15.06 o 5 11 0 1075.94 917.18 31.23 o 6 11 0 3.88 24.80 16.67 o 7 11 0 504.46 493.95 26.14 o 8 11 0 108.07 136.38 20.22 o 9 11 0 469.15 410.05 29.03 o 10 11 0 51.51 -19.82 34.96 o 11 11 0 46.57 22.26 42.33 o 12 11 0 45.74 29.52 59.97 o 13 11 0 45.15 153.22 103.13 o 14 11 0 82.14 164.90 64.03 o 15 11 0 166.97 132.80 126.50 o 0 12 0 7480.80 8197.87 148.17 o 1 12 0 1656.51 1668.22 38.48 o 2 12 0 5174.26 5313.42 81.23 o 3 12 0 1659.59 1597.81 37.09 o 4 12 0 1599.54 1593.57 47.80 o 5 12 0 4367.93 4383.52 78.33 o 6 12 0 892.00 864.97 37.43 o 7 12 0 3760.75 4092.31 116.59 o 8 12 0 3231.88 3410.65 106.86 o 9 12 0 1873.42 1905.96 95.35 o 10 12 0 1977.15 2058.05 98.40 o 11 12 0 705.19 681.97 105.57 o 12 12 0 535.92 548.68 113.43 o 13 12 0 1214.76 1357.15 101.93 o 14 12 0 483.79 443.92 112.13 o 1 13 0 719.14 659.97 28.99 o 2 13 0 1231.56 1172.90 37.67 o 3 13 0 14.72 31.61 16.34 o 4 13 0 242.09 205.24 24.67 o 5 13 0 31.40 36.50 17.48 o 6 13 0 0.38 9.38 23.08 o 7 13 0 1057.18 1005.59 59.91 o 8 13 0 14.00 -19.87 19.87 o 9 13 0 74.15 39.14 27.46 o 10 13 0 218.36 185.11 80.18 o 11 13 0 30.71 68.11 69.77 o 12 13 0 140.11 69.91 70.54 o 13 13 0 10.20 -31.15 74.18 o 14 13 0 234.77 321.40 104.26 o 0 14 0 11771.01 13403.68 309.99 o 1 14 0 1291.73 1365.86 49.76 o 2 14 0 5349.29 5950.10 113.42 o 3 14 0 78.72 64.18 19.38 o 4 14 0 3212.35 3598.84 91.72 o 5 14 0 735.17 673.30 27.57 o 6 14 0 1782.13 1904.92 63.95 o 7 14 0 789.41 757.98 41.40 o 8 14 0 1169.21 1200.14 80.89 o 9 14 0 496.83 551.47 63.46 o 10 14 0 2950.68 3299.76 161.28 o 11 14 0 62.64 113.96 76.04 o 12 14 0 1066.79 1191.09 172.05 o 13 14 0 682.49 912.92 120.95 o 1 15 0 20.50 7.23 29.50 o 2 15 0 10.40 -9.76 22.23 o 3 15 0 4.61 42.56 19.19 o 4 15 0 12.59 12.84 23.59 o 5 15 0 134.88 104.85 18.51 o 6 15 0 6.91 -32.83 32.83 o 7 15 0 186.56 145.60 41.06 o 8 15 0 2.07 7.96 41.14 o 9 15 0 2.60 54.36 64.23 o 10 15 0 49.27 -12.92 54.89 o 11 15 0 26.79 -88.64 88.64 o 12 15 0 43.03 131.85 80.69 o 0 16 0 3776.73 4167.43 291.55 o 1 16 0 109.16 148.38 37.36 o 2 16 0 4078.42 4428.82 113.05 o 3 16 0 18.09 -31.37 35.81 o 4 16 0 2756.56 3002.66 88.86 o 5 16 0 11.58 17.69 40.16 o 6 16 0 1854.94 2064.13 85.64 o 7 16 0 7.11 -26.47 43.89 o 8 16 0 1695.95 1856.72 123.64 o 9 16 0 20.16 40.78 111.02 o 10 16 0 1374.99 1544.55 119.08 o 11 16 0 15.91 -148.30 148.30 o 1 17 0 3.80 -41.33 41.33 o 2 17 0 0.69 1.22 30.91 o 3 17 0 3.92 59.59 81.08 o 4 17 0 16.11 39.35 48.46 o 5 17 0 252.71 189.76 54.71 o 6 17 0 154.20 58.61 50.53 o 7 17 0 8.83 -4.04 73.61 o 8 17 0 20.55 30.32 120.95 o 9 17 0 0.65 -16.36 97.03 o 10 17 0 2.58 22.75 93.86 o 0 18 0 1646.76 1921.95 101.72 o 1 18 0 116.82 178.45 62.14 o 2 18 0 1255.73 1375.85 75.61 o 3 18 0 513.67 735.77 69.79 o 4 18 0 906.91 965.81 83.60 o 5 18 0 101.90 242.92 63.87 o 6 18 0 1349.19 1461.26 110.25 o 7 18 0 68.42 183.03 96.53 o 8 18 0 2173.31 2418.32 170.91 o 9 18 0 369.62 404.37 129.58 o 1 19 0 9.76 7.74 70.99 o 2 19 0 1.07 -13.34 55.38 o 3 19 0 62.31 98.83 61.54 o 4 19 0 11.32 4.48 62.71 o 5 19 0 93.02 37.74 71.44 o 6 19 0 40.60 79.44 105.38 o 7 19 0 38.35 217.83 121.98 o 0 20 0 313.46 460.58 127.75 o 1 20 0 371.62 401.88 98.02 o 2 20 0 660.48 802.02 141.28 o 3 20 0 817.22 949.51 104.49 o 4 20 0 337.64 385.05 91.15 o 5 20 0 467.01 592.98 111.52 o -17 0 1 1556.33 1499.11 272.78 o -15 0 1 2844.73 3112.94 183.70 o -13 0 1 4560.38 4960.36 242.16 o -11 0 1 6071.11 6576.12 127.75 o -9 0 1 6289.18 6403.34 125.19 o -7 0 1 15402.71 16017.60 279.83 o -5 0 1 13903.34 13061.85 207.58 o -3 0 1 37.99 94.29 9.40 o 5 0 1 46279.98 46459.48 1047.52 o 7 0 1 1720.98 1299.60 37.27 o 9 0 1 7580.52 7779.97 159.65 o 11 0 1 4830.77 5235.04 176.33 o 13 0 1 6790.33 7439.10 486.68 o 15 0 1 1450.11 1628.85 88.18 o 17 0 1 789.53 618.49 140.94 o -18 1 1 4.49 21.70 101.16 o -17 1 1 153.10 155.91 67.91 o -16 1 1 1.79 -17.10 71.81 o -15 1 1 82.84 49.01 33.87 o -14 1 1 17.60 22.22 23.98 o -13 1 1 10.00 13.69 16.65 o -12 1 1 22.37 8.84 15.07 o -11 1 1 1165.01 1188.12 38.39 o -10 1 1 4.13 5.32 10.93 o -9 1 1 264.23 269.13 13.39 o -8 1 1 184.13 197.31 11.18 o -7 1 1 13.54 18.75 7.80 o -6 1 1 524.84 568.09 12.72 o -5 1 1 75.67 78.52 8.11 o -4 1 1 327.97 317.57 7.91 o -3 1 1 645.68 696.30 9.96 o -2 1 1 432.69 414.67 12.24 o -1 1 1 1975.58 1147.56 188.40 o 0 1 1 1024.37 498.19 109.26 o 2 1 1 173.30 153.45 4.24 o 3 1 1 21094.68 20654.13 355.02 o 4 1 1 2533.70 2049.97 263.20 o 5 1 1 24.59 42.17 9.53 o 6 1 1 4046.65 4362.85 59.35 o 7 1 1 1072.44 1033.28 22.78 o 8 1 1 658.51 693.80 23.77 o 9 1 1 35.79 20.76 9.81 o 10 1 1 3.10 -7.31 12.22 o 11 1 1 299.22 353.65 26.65 o 12 1 1 78.73 71.03 21.80 o 13 1 1 117.61 101.61 17.55 o 14 1 1 49.96 38.58 25.65 o 15 1 1 286.43 277.80 43.45 o 16 1 1 3.16 -30.55 53.97 o 17 1 1 351.41 136.88 61.55 o -17 2 1 1209.51 1158.79 90.73 o -16 2 1 522.42 475.06 64.60 o -15 2 1 2533.54 2609.69 83.94 o -14 2 1 1358.84 1336.86 44.03 o -13 2 1 4826.43 5438.79 117.51 o -12 2 1 916.23 967.24 27.43 o -11 2 1 3631.89 4082.82 67.66 o -10 2 1 3.90 0.04 11.05 o -9 2 1 12375.19 13241.99 155.46 o -8 2 1 1640.10 1560.19 23.34 o -7 2 1 10374.11 10430.04 105.73 o -6 2 1 5939.19 6192.85 82.08 o -5 2 1 14742.52 14149.48 151.08 o -4 2 1 28.95 12.32 3.91 o -3 2 1 11987.20 10969.86 94.46 o -2 2 1 1894.96 1836.39 19.06 o -1 2 1 22102.86 17837.49 1207.09 o 0 2 1 26744.31 23195.86 1699.82 o 1 2 1 38168.85 31219.41 1368.39 o 2 2 1 3211.60 3134.47 118.66 o 3 2 1 49628.51 46239.78 515.09 o 4 2 1 1321.52 1104.14 67.20 o 5 2 1 33325.71 33004.92 515.66 o 6 2 1 12198.14 12538.11 248.99 o 7 2 1 8990.80 8846.23 161.64 o 8 2 1 1890.84 1781.34 31.87 o 9 2 1 8273.32 8266.28 178.71 o 10 2 1 141.30 122.44 12.31 o 11 2 1 3032.31 3200.62 92.33 o 12 2 1 1076.16 1076.70 37.47 o 13 2 1 5254.23 5993.90 158.57 o 14 2 1 610.24 566.35 34.56 o 15 2 1 1546.51 1747.44 106.04 o 16 2 1 110.29 143.75 51.38 o 17 2 1 688.83 865.40 98.78 o -17 3 1 2.17 95.43 91.49 o -16 3 1 45.49 76.80 60.14 o -15 3 1 115.77 104.42 38.14 o -14 3 1 108.81 99.63 31.35 o -13 3 1 684.93 641.83 31.44 o -12 3 1 68.42 50.40 12.89 o -11 3 1 142.77 94.27 20.09 o -10 3 1 12.10 30.13 10.13 o -9 3 1 1.41 9.64 10.12 o -8 3 1 302.37 285.99 10.05 o -7 3 1 26.53 12.88 7.68 o -6 3 1 467.49 503.64 13.25 o -5 3 1 942.32 1010.74 20.30 o -4 3 1 208.74 211.45 8.47 o -3 3 1 637.29 610.02 20.04 o -2 3 1 189.24 220.20 12.69 o -1 3 1 1146.62 1136.83 21.57 o 0 3 1 338.15 333.00 8.15 o 1 3 1 243.89 268.95 8.01 o 2 3 1 2021.18 1870.05 35.69 o 3 3 1 449.09 435.88 9.14 o 4 3 1 720.22 803.50 17.03 o 5 3 1 199.41 158.28 7.90 o 6 3 1 317.05 339.40 11.95 o 7 3 1 419.27 391.14 13.29 o 8 3 1 861.81 788.65 20.35 o 9 3 1 98.82 78.01 12.00 o 10 3 1 1.45 20.18 13.03 o 11 3 1 1442.09 1438.58 39.22 o 12 3 1 341.92 323.40 29.06 o 13 3 1 483.16 461.15 43.43 o 14 3 1 2.43 -15.28 40.14 o 15 3 1 129.04 158.95 50.11 o 16 3 1 10.04 -25.02 66.23 o 17 3 1 169.85 117.41 103.55 o -17 4 1 729.44 406.30 108.16 o -16 4 1 1051.29 1045.42 134.83 o -15 4 1 1482.60 1379.47 153.99 o -14 4 1 1628.75 1678.50 102.48 o -13 4 1 2320.86 2488.60 95.79 o -12 4 1 2308.02 2615.25 88.38 o -11 4 1 2989.16 3214.42 71.85 o -10 4 1 3231.27 3435.08 51.19 o -9 4 1 6132.45 6590.85 99.41 o -8 4 1 5318.83 5411.68 84.98 o -7 4 1 9042.70 9265.22 137.24 o -6 4 1 14781.60 15311.22 145.57 o -5 4 1 12222.57 12044.29 128.10 o -4 4 1 9027.81 8703.48 253.25 o -3 4 1 8857.00 8092.86 157.81 o -2 4 1 3878.82 3491.84 43.37 o -1 4 1 13483.66 12238.70 125.55 o 0 4 1 5036.84 4521.43 52.20 o 1 4 1 3612.15 3138.71 37.49 o 2 4 1 14157.45 12619.43 121.56 o 3 4 1 6942.25 6543.41 67.90 o 4 4 1 9979.47 9218.66 103.57 o 5 4 1 7867.81 7689.18 103.83 o 6 4 1 7038.13 6900.28 91.09 o 7 4 1 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