#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233862.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_2233862_Fobs loop_ _publ_author_name 'Shahverdizadeh, Gholam Hossein' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' 'Mirtamizdoust, Babak' _publ_section_title ; Dichlorido{1-[N-(5-chloro-2-oxidophenyl)carboximidoyl]naphthalen-2-olato-\k^3^O,N,O'}(methanol-\kO)tin(IV) ; _journal_coeditor_code HG5171 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m246 _journal_page_last m247 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9767 _cell_length_b 11.1639 _cell_length_c 16.2755 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file hg5171Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 1765 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.43 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2021.12 1897.10 78.79 o 4 0 0 3698.49 4190.01 165.42 o 6 0 0 1812.25 1421.75 118.80 o 8 0 0 8155.18 7904.65 333.95 o 10 0 0 11849.67 11909.26 469.05 o 12 0 0 71.75 31.25 42.59 o 1 1 0 74.30 115.95 15.65 o 2 1 0 29610.65 29849.44 313.47 o 3 1 0 28.07 37.25 13.97 o 4 1 0 333.50 266.01 30.32 o 5 1 0 75.92 57.94 16.69 o 6 1 0 858.79 925.83 54.91 o 7 1 0 8566.65 8978.31 234.63 o 8 1 0 13763.68 13507.27 313.93 o 9 1 0 1309.75 1449.20 105.50 o 10 1 0 3651.07 3583.49 177.44 o 11 1 0 2693.54 2735.05 189.98 o 12 1 0 1554.97 1405.71 125.29 o 0 2 0 33045.00 32488.56 419.01 o 1 2 0 13827.43 13690.09 244.83 o 2 2 0 23623.08 23185.26 264.94 o 3 2 0 12948.33 13177.32 221.29 o 4 2 0 954.57 913.06 44.13 o 5 2 0 9158.15 9383.59 166.93 o 6 2 0 8.32 6.86 13.39 o 7 2 0 5600.81 5614.38 183.32 o 8 2 0 3949.12 4088.26 167.53 o 9 2 0 3426.61 3528.78 165.50 o 10 2 0 7534.70 7168.49 258.35 o 11 2 0 171.24 152.29 44.13 o 12 2 0 230.44 392.16 106.88 o 1 3 0 14375.33 14211.91 176.24 o 2 3 0 17.13 42.20 9.45 o 3 3 0 17872.18 17435.27 176.74 o 4 3 0 1372.00 1379.85 48.61 o 5 3 0 344.57 309.21 36.95 o 6 3 0 571.53 579.05 38.75 o 7 3 0 17156.04 17323.01 340.30 o 8 3 0 21.88 13.51 17.54 o 9 3 0 1467.24 1333.12 102.12 o 10 3 0 24.38 -2.99 27.92 o 11 3 0 1877.60 1902.61 198.05 o 12 3 0 39.97 102.27 65.35 o 0 4 0 531.03 502.64 29.07 o 1 4 0 4378.20 4293.20 75.73 o 2 4 0 0.17 21.24 12.91 o 3 4 0 12904.20 13348.90 175.57 o 4 4 0 9894.00 10188.11 152.68 o 5 4 0 24470.84 25057.22 585.43 o 6 4 0 2097.65 2221.74 85.28 o 7 4 0 744.57 744.47 97.31 o 8 4 0 75.76 78.52 41.18 o 9 4 0 200.59 211.78 63.72 o 10 4 0 1.63 -49.93 49.93 o 11 4 0 1632.34 1407.10 172.01 o 12 4 0 107.31 75.81 57.99 o 1 5 0 3589.75 3147.22 89.15 o 2 5 0 8760.72 8070.63 127.23 o 3 5 0 18940.23 19688.53 342.81 o 4 5 0 2075.58 1879.25 133.30 o 5 5 0 886.89 936.52 64.79 o 6 5 0 3045.17 3010.96 127.78 o 7 5 0 4632.87 4799.48 254.18 o 8 5 0 3730.88 3766.10 238.70 o 9 5 0 650.09 540.53 99.80 o 10 5 0 642.78 560.64 104.81 o 11 5 0 1518.65 1677.76 190.58 o 12 5 0 1283.98 966.14 155.69 o 0 6 0 33342.17 31977.88 522.86 o 1 6 0 181.30 151.93 17.45 o 2 6 0 2061.12 1975.67 54.52 o 3 6 0 967.36 799.54 57.27 o 4 6 0 4710.36 4305.80 132.89 o 5 6 0 2553.06 2457.45 93.38 o 6 6 0 9326.33 8871.32 228.00 o 7 6 0 64.33 146.19 50.05 o 8 6 0 2386.05 2102.49 181.94 o 9 6 0 326.69 448.95 92.30 o 10 6 0 7206.33 6911.29 372.26 o 11 6 0 10.49 54.85 45.11 o 1 7 0 2743.43 2751.45 75.93 o 2 7 0 18413.63 18080.39 296.93 o 3 7 0 0.66 1.74 11.07 o 4 7 0 194.17 200.27 46.54 o 5 7 0 696.77 630.21 56.13 o 6 7 0 1047.99 1044.36 116.57 o 7 7 0 2.64 -22.78 33.14 o 8 7 0 8973.84 9439.88 396.78 o 9 7 0 29.46 0.74 36.80 o 10 7 0 740.03 622.98 111.64 o 11 7 0 236.87 154.42 72.34 o 0 8 0 14672.89 14633.40 345.26 o 1 8 0 6656.86 6676.40 229.05 o 2 8 0 3050.06 2966.55 87.38 o 3 8 0 1168.55 1254.09 60.10 o 4 8 0 3239.18 3050.72 184.27 o 5 8 0 42.55 33.30 14.20 o 6 8 0 2024.04 2029.17 164.50 o 7 8 0 2020.42 1755.05 163.49 o 8 8 0 1410.69 1206.73 142.32 o 9 8 0 7506.19 6953.20 361.71 o 10 8 0 4115.83 4256.86 298.53 o 1 9 0 11464.89 11565.80 225.53 o 2 9 0 624.94 606.52 41.97 o 3 9 0 3126.69 3311.47 88.75 o 4 9 0 893.69 782.94 68.18 o 5 9 0 75.56 99.36 26.16 o 6 9 0 2203.79 2253.96 177.59 o 7 9 0 4614.17 4181.11 257.78 o 8 9 0 217.78 149.28 52.22 o 9 9 0 134.23 39.53 35.49 o 10 9 0 360.06 238.81 78.60 o 0 10 0 20.28 40.52 24.25 o 1 10 0 6760.36 6579.72 173.06 o 2 10 0 377.04 413.80 36.66 o 3 10 0 78.28 107.17 17.39 o 4 10 0 269.28 230.01 29.74 o 5 10 0 8132.05 7743.10 404.49 o 6 10 0 1003.20 1063.74 86.43 o 7 10 0 257.46 246.39 70.04 o 8 10 0 400.29 262.06 73.32 o 9 10 0 2203.60 2127.72 205.58 o 1 11 0 472.32 473.96 45.55 o 2 11 0 1253.79 1304.30 66.72 o 3 11 0 10076.57 10117.58 198.98 o 4 11 0 81.90 69.88 24.88 o 5 11 0 483.32 548.97 62.51 o 6 11 0 388.99 402.97 66.73 o 7 11 0 1911.50 1892.42 124.42 o 8 11 0 401.62 473.73 103.07 o 0 12 0 1735.44 1693.15 132.73 o 1 12 0 719.31 676.11 49.83 o 2 12 0 5.78 32.07 13.50 o 3 12 0 206.33 232.86 31.81 o 4 12 0 5745.79 5799.80 195.84 o 5 12 0 1578.11 1767.71 111.60 o 6 12 0 3051.55 2876.19 150.19 o 7 12 0 39.67 29.68 21.86 o 1 13 0 278.25 274.96 41.22 o 2 13 0 4548.50 4545.18 258.29 o 3 13 0 349.83 406.72 72.49 o 4 13 0 302.16 323.06 68.73 o 5 13 0 1.51 11.66 22.43 o 1 0 1 18247.23 9263.49 3781.85 o 2 0 1 31069.34 31587.41 327.05 o 3 0 1 875.49 961.38 48.46 o 4 0 1 153.53 191.66 38.12 o 5 0 1 503.49 629.20 72.04 o 6 0 1 775.08 766.89 134.50 o 7 0 1 479.42 529.11 57.23 o 8 0 1 15983.83 16024.64 345.12 o 9 0 1 6283.26 6314.91 223.83 o 10 0 1 1499.16 1463.93 115.22 o 11 0 1 124.84 65.30 33.50 o 12 0 1 810.34 1054.95 108.94 o -12 1 1 874.49 983.85 151.39 o -11 1 1 1270.53 1231.84 110.62 o -10 1 1 2840.34 2642.03 152.39 o -9 1 1 3877.22 3902.74 174.85 o -8 1 1 2636.26 2720.25 135.70 o -7 1 1 5627.75 5796.95 186.70 o -6 1 1 9202.22 9137.85 179.51 o -5 1 1 1201.69 1292.23 82.18 o -4 1 1 9297.54 9372.55 156.32 o -3 1 1 1109.42 1128.60 42.94 o -2 1 1 1125.40 1160.74 67.81 o -1 1 1 2325.29 2322.42 70.95 o 1 1 1 2683.84 2802.80 50.15 o 2 1 1 1246.55 1349.52 46.49 o 3 1 1 881.81 897.26 106.72 o 4 1 1 9546.45 9454.94 183.92 o 5 1 1 1324.89 1389.76 74.30 o 6 1 1 9424.54 9122.34 218.30 o 7 1 1 5643.19 5557.44 181.68 o 8 1 1 2607.11 2672.98 134.09 o 9 1 1 3786.11 3576.04 179.54 o 10 1 1 3061.77 3104.69 165.02 o 11 1 1 1139.47 1086.11 104.43 o 12 1 1 902.66 907.16 184.44 o -12 2 1 1478.93 1169.72 166.66 o -11 2 1 3584.18 4032.16 288.66 o -10 2 1 204.97 217.78 49.36 o -9 2 1 1678.75 1734.76 116.83 o -8 2 1 1721.23 1604.47 162.51 o -7 2 1 8863.44 8747.02 232.75 o -6 2 1 6786.96 6737.62 152.18 o -5 2 1 1397.49 1548.72 64.27 o -4 2 1 5101.18 5089.34 109.65 o -3 2 1 5831.79 6059.35 106.68 o -2 2 1 5119.40 5023.38 81.85 o -1 2 1 9377.48 9232.22 81.69 o 0 2 1 18993.35 19342.92 178.11 o 1 2 1 9119.66 8912.35 162.91 o 2 2 1 5447.20 5440.63 100.11 o 3 2 1 5496.09 5521.59 120.24 o 4 2 1 4945.09 5170.55 107.66 o 5 2 1 1390.76 1373.27 93.05 o 6 2 1 6843.59 6837.78 152.48 o 7 2 1 8593.85 8814.70 232.28 o 8 2 1 1769.96 1714.11 107.51 o 9 2 1 1684.15 1882.28 200.20 o 10 2 1 177.06 228.30 48.54 o 11 2 1 3704.36 3717.63 192.31 o 12 2 1 1601.16 1572.89 132.38 o -12 3 1 344.19 290.96 88.48 o -11 3 1 2482.76 2489.22 228.60 o -10 3 1 3612.48 4270.72 281.09 o -9 3 1 5926.70 5559.43 302.51 o -8 3 1 5854.65 6217.96 301.27 o -7 3 1 2312.03 2325.15 172.74 o -6 3 1 981.86 1139.21 63.27 o -5 3 1 11783.92 11776.39 223.96 o -4 3 1 1857.01 1903.91 85.40 o -3 3 1 2673.14 2722.06 60.63 o -2 3 1 5730.06 5602.43 69.63 o -1 3 1 15268.64 15237.03 182.53 o 0 3 1 243.60 281.42 15.86 o 1 3 1 15455.99 14931.58 147.54 o 2 3 1 5617.51 5483.96 111.77 o 3 3 1 2980.00 3194.55 76.34 o 4 3 1 1815.73 1883.34 50.66 o 5 3 1 11691.04 11662.48 188.63 o 6 3 1 968.42 998.67 50.34 o 7 3 1 2255.02 2309.15 116.04 o 8 3 1 5911.84 5968.75 203.11 o 9 3 1 5671.61 5237.55 202.67 o 10 3 1 3652.30 3373.26 172.75 o 11 3 1 2527.05 2382.28 221.29 o 12 3 1 348.49 428.55 106.92 o -12 4 1 1049.63 1003.58 155.70 o -11 4 1 1502.47 1335.28 171.67 o -10 4 1 556.49 697.09 116.97 o -9 4 1 764.89 743.60 113.85 o -8 4 1 84.73 44.07 32.74 o -7 4 1 4760.71 4726.96 251.74 o -6 4 1 4883.49 4930.49 114.99 o -5 4 1 959.48 933.52 63.86 o -4 4 1 4158.93 4177.19 87.51 o -3 4 1 30958.19 31439.50 266.90 o -2 4 1 4673.20 4761.29 74.22 o -1 4 1 2828.99 2784.36 57.83 o 0 4 1 1046.47 968.38 28.94 o 1 4 1 2665.38 2565.66 49.41 o 2 4 1 4369.29 4424.28 105.35 o 3 4 1 31028.22 32319.08 384.69 o 4 4 1 4098.77 3980.54 117.77 o 5 4 1 1032.43 970.65 65.11 o 6 4 1 4925.13 5258.41 167.38 o 7 4 1 4506.01 4571.90 240.96 o 8 4 1 108.36 133.32 51.30 o 9 4 1 764.36 671.73 110.04 o 10 4 1 668.04 735.32 120.98 o 11 4 1 1598.95 1681.33 187.00 o 12 4 1 1002.37 989.66 157.85 o -12 5 1 500.46 612.93 123.16 o -11 5 1 2244.87 2298.24 223.22 o -10 5 1 3581.60 3542.20 261.37 o -9 5 1 4183.60 3721.63 253.82 o -8 5 1 5541.40 5588.94 298.08 o -7 5 1 2676.48 2756.15 193.60 o -6 5 1 2406.24 2424.97 92.12 o -5 5 1 1076.10 1084.58 69.40 o -4 5 1 3820.54 3355.00 125.11 o -3 5 1 244.98 275.92 20.83 o -2 5 1 4535.39 4606.72 153.61 o -1 5 1 14357.26 13941.65 226.44 o 0 5 1 1626.84 1506.16 65.22 o 1 5 1 14299.18 14040.82 143.27 o 2 5 1 4488.97 4464.11 157.76 o 3 5 1 343.25 386.66 35.90 o 4 5 1 3941.35 3377.13 113.99 o 5 5 1 958.36 835.27 61.46 o 6 5 1 2348.76 2345.08 111.56 o 7 5 1 2816.00 3065.41 199.91 o 8 5 1 5300.47 4748.99 267.18 o 9 5 1 4209.63 3778.80 251.68 o 10 5 1 3660.30 3558.54 259.35 o 11 5 1 2153.48 2104.14 212.40 o 12 5 1 572.97 459.82 111.50 o -11 6 1 323.04 426.23 102.82 o -10 6 1 988.33 937.99 139.87 o -9 6 1 7198.23 7320.19 366.20 o -8 6 1 6208.61 6567.90 328.28 o -7 6 1 3224.45 3215.36 214.68 o -6 6 1 1983.75 2101.51 107.63 o -5 6 1 879.45 1007.15 68.20 o -4 6 1 2570.65 2400.75 95.26 o -3 6 1 189.71 180.62 17.81 o -2 6 1 12175.28 11917.67 164.36 o -1 6 1 3709.79 3431.55 77.58 o 0 6 1 792.34 856.83 38.73 o 1 6 1 3717.90 3483.82 81.07 o 2 6 1 11912.42 11713.50 144.62 o 3 6 1 260.62 39.36 82.05 o 4 6 1 2475.28 2288.88 122.53 o 5 6 1 890.23 857.12 51.79 o 6 6 1 2042.66 1819.32 146.55 o 7 6 1 3216.59 3371.42 213.43 o 8 6 1 6437.88 6430.82 316.25 o 9 6 1 7247.01 7351.27 360.97 o 10 6 1 967.84 784.90 130.07 o 11 6 1 377.37 545.82 107.98 o -11 7 1 1108.81 1227.74 169.57 o -10 7 1 4874.43 4278.54 298.00 o -9 7 1 45.29 99.10 50.28 o -8 7 1 1822.62 1950.02 181.05 o -7 7 1 2740.11 2875.67 207.73 o -6 7 1 5093.29 5109.38 172.83 o -5 7 1 773.99 895.64 62.49 o -4 7 1 3298.33 3092.01 120.17 o -3 7 1 3889.10 3703.59 137.99 o -2 7 1 1220.11 1144.81 49.75 o -1 7 1 4030.44 4031.46 94.85 o 0 7 1 19093.01 18713.83 269.31 o 1 7 1 3758.24 3545.62 101.68 o 2 7 1 1305.14 1369.86 56.92 o 3 7 1 3595.94 3727.31 122.44 o 4 7 1 3386.41 3392.71 99.37 o 5 7 1 802.50 823.35 64.98 o 6 7 1 4959.13 4693.75 241.54 o 7 7 1 2868.64 2747.11 195.43 o 8 7 1 1980.12 1875.22 171.75 o 9 7 1 27.53 41.18 35.42 o 10 7 1 4938.06 4986.30 316.37 o 11 7 1 1014.78 1026.89 153.16 o -10 8 1 992.89 761.61 135.31 o -9 8 1 1155.74 1154.00 149.31 o -8 8 1 3712.81 3532.25 247.92 o -7 8 1 2209.82 2113.84 182.44 o -6 8 1 2687.61 2625.61 265.52 o -5 8 1 1022.23 919.32 68.45 o -4 8 1 595.04 530.17 49.11 o -3 8 1 473.40 503.45 31.82 o -2 8 1 4940.17 4851.57 265.61 o -1 8 1 13820.09 13741.16 192.47 o 0 8 1 2379.69 2242.73 87.49 o 1 8 1 13878.34 13720.11 318.86 o 2 8 1 4926.26 4794.53 179.26 o 3 8 1 565.93 580.23 41.50 o 4 8 1 468.31 475.20 38.50 o 5 8 1 1145.31 1252.30 95.54 o 6 8 1 2648.57 2633.69 183.29 o 7 8 1 1987.90 2064.50 172.91 o 8 8 1 3819.67 3452.52 236.60 o 9 8 1 1108.54 1154.23 145.38 o 10 8 1 1011.70 817.78 134.96 o -10 9 1 590.26 539.64 111.27 o -9 9 1 1452.00 1520.26 174.05 o -8 9 1 1419.64 1013.70 134.02 o -7 9 1 973.05 956.83 128.28 o -6 9 1 1085.45 1087.48 129.27 o -5 9 1 8084.07 7607.49 206.21 o -4 9 1 2752.20 2812.62 96.31 o -3 9 1 4534.06 4547.51 99.57 o -2 9 1 1771.08 1879.36 87.83 o -1 9 1 98.93 141.54 21.37 o 0 9 1 3009.94 2938.68 106.11 o 1 9 1 144.21 125.24 17.88 o 2 9 1 1692.97 1711.48 60.44 o 3 9 1 4467.27 4545.93 148.04 o 4 9 1 2830.11 2886.01 104.32 o 5 9 1 8083.31 7775.97 219.30 o 6 9 1 1119.99 1134.01 123.85 o 7 9 1 1065.85 1129.77 130.66 o 8 9 1 1337.22 1241.71 147.09 o 9 9 1 1417.60 1209.27 150.64 o 10 9 1 676.67 559.87 112.85 o -9 10 1 276.00 257.20 75.94 o -8 10 1 450.32 540.33 105.33 o -7 10 1 5325.82 4350.12 271.87 o -6 10 1 1489.25 1332.55 144.72 o -5 10 1 1107.06 1063.46 82.88 o -4 10 1 940.99 963.17 74.90 o -3 10 1 7639.34 7755.45 138.33 o -2 10 1 811.57 828.80 44.17 o -1 10 1 122.86 115.37 26.51 o 0 10 1 170.90 183.18 29.95 o 1 10 1 226.20 246.49 27.32 o 2 10 1 764.79 738.73 47.50 o 3 10 1 7697.99 7594.46 303.86 o 4 10 1 948.40 949.08 73.47 o 5 10 1 1100.78 1140.72 163.66 o 6 10 1 1551.25 1572.55 106.11 o 7 10 1 5119.14 4776.85 275.77 o 8 10 1 425.11 358.11 84.17 o 9 10 1 277.25 215.56 69.30 o -8 11 1 703.09 791.59 127.61 o -7 11 1 351.17 329.80 51.70 o -6 11 1 1514.85 1377.16 101.60 o -5 11 1 6125.19 6000.44 202.67 o -4 11 1 1026.67 1006.93 100.34 o -3 11 1 601.71 617.94 49.15 o -2 11 1 1873.49 1837.92 80.06 o -1 11 1 2431.58 2415.97 107.48 o 0 11 1 1598.04 1555.84 85.65 o 1 11 1 2635.85 2592.12 88.81 o 2 11 1 1999.47 2118.36 83.09 o 3 11 1 668.17 701.67 62.70 o 4 11 1 1120.98 1064.54 80.42 o 5 11 1 6258.72 6479.40 211.23 o 6 11 1 1432.42 1307.12 261.17 o 7 11 1 358.84 320.26 113.66 o 8 11 1 630.44 581.79 96.72 o -7 12 1 1378.20 1249.60 193.35 o -6 12 1 1481.12 1312.74 100.91 o -5 12 1 1458.31 1543.51 104.69 o -4 12 1 2822.11 2749.66 134.05 o -3 12 1 1665.22 1652.38 81.43 o -2 12 1 2051.76 2234.27 91.96 o -1 12 1 966.68 996.09 59.90 o 0 12 1 14.62 -2.83 14.46 o 1 12 1 995.43 1006.76 57.62 o 2 12 1 2117.43 2140.67 86.16 o 3 12 1 1692.68 1737.34 100.06 o 4 12 1 2741.24 2546.96 133.44 o 5 12 1 1412.37 1406.18 120.75 o 6 12 1 1411.15 1415.62 137.60 o 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