#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227028.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_2227028_Fobs loop_ _publ_author_name 'Keng, Chun Thy' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Di-\m-nicotinato-\k^2^N:O;\k^2^O:N-bis[aquabis(4-bromobenzyl)(nicotinato-\k^2^O,O')tin(IV)] ; _journal_coeditor_code NK2048 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1008 _journal_volume 66 _journal_year 2010 _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 90.998 _cell_angle_gamma 90.000 _cell_length_a 28.3754 _cell_length_b 16.7568 _cell_length_c 21.5642 _exptl_crystal_F_000 5632.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file nk2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1800.07 _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 13.53 -131.35 131.35 o 4 0 0 1279606.50 1267010.00 34165.72 o 6 0 0 27314.24 25542.71 669.16 o 8 0 0 2844939.75 2863170.75 68634.13 o 10 0 0 718.80 555.46 142.10 o 12 0 0 38250.07 33464.04 912.94 o 14 0 0 1847.59 2441.66 203.71 o 16 0 0 1125065.88 1163711.38 27866.65 o 18 0 0 407.37 48.29 206.98 o 20 0 0 209191.78 219974.17 5393.81 o 22 0 0 1032.79 1116.51 464.41 o 24 0 0 3281.03 2646.51 545.31 o 26 0 0 37337.77 35865.66 1497.57 o 28 0 0 15743.54 15876.77 986.66 o 30 0 0 15525.59 14939.61 1033.11 o 32 0 0 144097.16 149897.59 4851.54 o 34 0 0 1775.70 1869.38 788.47 o 36 0 0 51586.60 52216.45 2170.26 o 1 1 0 848.45 275.56 58.89 o 3 1 0 5196.20 4684.93 163.17 o 5 1 0 3653.71 4291.08 144.41 o 7 1 0 52865.44 57338.20 1009.61 o 9 1 0 1579.71 2028.44 110.21 o 11 1 0 7132.96 8701.76 354.97 o 13 1 0 27405.92 28420.62 636.54 o 15 1 0 5024.22 5835.39 282.95 o 17 1 0 33976.62 35913.86 718.94 o 19 1 0 41698.52 39827.89 800.77 o 21 1 0 7460.70 6999.02 531.54 o 23 1 0 47879.96 44642.80 1189.97 o 25 1 0 510.93 718.30 445.54 o 27 1 0 7712.39 8042.76 547.65 o 29 1 0 24391.56 23411.46 1028.54 o 31 1 0 19064.16 17798.40 800.09 o 33 1 0 286.63 493.38 528.15 o 35 1 0 54807.16 53976.23 1551.29 o 0 2 0 11021.82 10705.44 348.30 o 2 2 0 4737.57 5673.67 207.62 o 4 2 0 150.10 247.80 73.74 o 6 2 0 17234.71 16230.86 565.40 o 8 2 0 5707.13 5729.77 175.97 o 10 2 0 71208.35 69072.64 1232.72 o 12 2 0 1025.57 1124.47 119.98 o 14 2 0 115578.51 110278.13 1942.75 o 16 2 0 3091.82 3071.88 175.38 o 18 2 0 49416.03 53671.18 1029.87 o 20 2 0 3.11 41.51 223.98 o 22 2 0 91215.10 95507.22 1941.84 o 24 2 0 13.97 -497.45 331.63 o 26 2 0 19505.47 18669.60 746.40 o 28 2 0 1075.60 191.44 432.87 o 30 2 0 70844.84 69836.84 1785.10 o 32 2 0 2416.67 2688.45 534.75 o 34 2 0 7128.03 6495.76 747.73 o 36 2 0 1401.82 588.11 688.68 o 1 3 0 1798.09 1957.70 107.13 o 3 3 0 41160.11 44259.43 848.34 o 5 3 0 807.69 1202.81 89.89 o 7 3 0 34837.67 34240.80 631.99 o 9 3 0 60513.48 62107.90 1109.90 o 11 3 0 2287.36 2421.98 140.67 o 13 3 0 42741.42 43227.86 818.34 o 15 3 0 3189.73 3604.64 188.60 o 17 3 0 1652.47 2956.63 402.88 o 19 3 0 353.58 552.11 166.44 o 21 3 0 9487.87 8832.12 385.51 o 23 3 0 11821.93 11553.99 558.88 o 25 3 0 85190.08 79157.25 1900.06 o 27 3 0 13243.10 13249.10 648.78 o 29 3 0 38099.00 36735.76 1127.49 o 31 3 0 509.25 780.59 490.93 o 33 3 0 116.84 213.76 656.54 o 35 3 0 986.57 1087.77 713.96 o 0 4 0 127085.16 129774.41 3146.21 o 2 4 0 16070.59 17561.86 369.59 o 4 4 0 95244.79 97055.09 2520.46 o 6 4 0 1682.52 1715.90 104.25 o 8 4 0 246876.05 243791.17 4163.60 o 10 4 0 22826.71 22057.85 491.75 o 12 4 0 305687.00 315105.38 5389.71 o 14 4 0 16778.41 17388.54 416.09 o 16 4 0 233059.91 242009.98 4181.33 o 18 4 0 1277.16 723.00 181.13 o 20 4 0 113947.69 116200.99 2306.92 o 22 4 0 3224.87 2568.58 296.25 o 24 4 0 52782.99 50303.67 1328.44 o 26 4 0 23733.87 23714.17 850.00 o 28 4 0 19106.16 18831.67 788.82 o 30 4 0 2963.17 3120.91 623.36 o 32 4 0 11653.99 12129.88 980.05 o 34 4 0 667.43 197.67 657.07 o 36 4 0 22725.82 22363.16 1175.17 o 1 5 0 83494.73 86927.65 1505.45 o 3 5 0 26742.64 25657.52 524.90 o 5 5 0 236341.81 241416.28 4503.90 o 7 5 0 21465.06 23636.30 506.42 o 9 5 0 68340.01 71744.00 1275.19 o 11 5 0 237747.97 236512.25 4060.72 o 13 5 0 433.85 468.89 194.33 o 15 5 0 273404.66 275476.84 4739.66 o 17 5 0 12315.46 11691.80 360.83 o 19 5 0 194.84 330.47 259.21 o 21 5 0 63025.54 62576.39 1353.91 o 23 5 0 96.94 -351.18 269.34 o 25 5 0 5866.39 5641.69 482.75 o 27 5 0 55696.41 54161.00 1699.95 o 29 5 0 4334.86 3980.90 654.19 o 31 5 0 48809.20 48887.24 1681.77 o 33 5 0 3028.95 2557.44 737.47 o 35 5 0 3669.76 3963.28 790.52 o 0 6 0 4250.70 4965.33 308.02 o 2 6 0 993.28 1239.45 100.20 o 4 6 0 6519.96 6387.72 200.97 o 6 6 0 651.36 668.14 102.05 o 8 6 0 10607.95 10832.85 301.78 o 10 6 0 102035.53 105869.63 1963.00 o 12 6 0 3513.99 3456.09 176.36 o 14 6 0 215569.23 217536.47 4136.78 o 16 6 0 913.33 993.00 180.03 o 18 6 0 16373.95 17954.30 560.51 o 20 6 0 13418.77 12123.23 461.45 o 22 6 0 2591.34 3328.52 325.18 o 24 6 0 7332.94 6789.91 455.63 o 26 6 0 17023.51 15826.51 871.72 o 28 6 0 1392.46 971.09 553.22 o 30 6 0 45265.18 44883.48 1557.16 o 32 6 0 17.13 -937.62 625.08 o 34 6 0 18991.15 19185.54 1095.25 o 1 7 0 238553.69 244617.84 4174.84 o 3 7 0 200328.38 202126.95 3464.51 o 5 7 0 23295.04 25070.86 553.36 o 7 7 0 9920.28 11707.24 330.51 o 9 7 0 8409.41 10512.56 285.32 o 11 7 0 1424.99 1259.13 169.15 o 13 7 0 158607.08 155437.97 2713.91 o 15 7 0 52784.37 51603.06 985.32 o 17 7 0 188070.11 181024.27 3173.74 o 19 7 0 53334.93 56394.79 1219.14 o 21 7 0 19472.17 20969.17 741.42 o 23 7 0 15421.50 15157.08 646.52 o 25 7 0 3767.16 4341.30 599.60 o 27 7 0 16717.53 16792.68 1390.34 o 29 7 0 16895.03 17164.09 1225.39 o 31 7 0 969.12 1390.62 1024.38 o 33 7 0 28331.43 28581.57 1331.78 o 0 8 0 81932.41 92780.81 2312.56 o 2 8 0 1659.39 1718.11 168.89 o 4 8 0 106048.73 113914.95 2046.47 o 6 8 0 6059.46 6014.75 203.33 o 8 8 0 139237.02 145586.03 2771.65 o 10 8 0 413.20 304.18 172.27 o 12 8 0 27911.05 27007.14 573.16 o 14 8 0 24086.21 24094.44 545.38 o 16 8 0 2220.51 3351.33 426.58 o 18 8 0 4.84 251.94 240.02 o 20 8 0 991.11 592.80 323.07 o 22 8 0 675.74 574.13 360.98 o 24 8 0 41640.54 40894.45 1151.37 o 26 8 0 786.05 643.29 528.15 o 28 8 0 23832.33 20390.73 1045.68 o 30 8 0 1973.49 1685.07 1008.64 o 32 8 0 626.75 -355.05 678.67 o 34 8 0 7163.76 6467.44 867.77 o 1 9 0 128810.55 140561.88 2672.04 o 3 9 0 214979.58 229029.36 3931.36 o 5 9 0 174.45 360.28 166.44 o 7 9 0 44928.71 43675.66 921.52 o 9 9 0 4499.53 3186.91 229.66 o 11 9 0 3481.58 3113.65 426.90 o 13 9 0 178710.44 180095.73 4148.46 o 15 9 0 33524.55 34482.94 965.19 o 17 9 0 79884.27 82086.73 1681.73 o 19 9 0 67773.31 63987.99 1570.05 o 21 9 0 1857.77 1831.16 620.92 o 23 9 0 22268.50 21538.04 800.67 o 25 9 0 43.80 -582.73 411.58 o 27 9 0 605.19 -28.19 604.99 o 29 9 0 51416.72 51218.10 2451.28 o 31 9 0 8975.26 8551.11 882.16 o 33 9 0 30237.40 28798.42 1380.74 o 0 10 0 12434.94 13384.69 498.52 o 2 10 0 2764.72 3428.90 181.50 o 4 10 0 2952.19 3492.47 193.36 o 6 10 0 19205.47 20613.40 660.86 o 8 10 0 14226.71 15031.85 493.75 o 10 10 0 8338.03 8498.34 405.66 o 12 10 0 3521.76 3121.75 254.24 o 14 10 0 2946.05 3585.30 288.06 o 16 10 0 2432.01 2719.40 288.06 o 18 10 0 14386.06 16103.53 642.50 o 20 10 0 10837.86 10577.44 550.98 o 22 10 0 36129.75 36428.64 1093.28 o 24 10 0 7428.67 7707.38 549.49 o 26 10 0 30725.14 30466.54 2660.82 o 28 10 0 1312.54 1004.89 659.96 o 30 10 0 21379.43 21110.94 1694.10 o 32 10 0 3310.63 3053.09 825.10 o 1 11 0 125723.35 126848.00 2224.86 o 3 11 0 35295.01 34566.01 700.07 o 5 11 0 48948.41 48972.68 932.53 o 7 11 0 3235.73 3458.08 399.62 o 9 11 0 14683.59 14471.56 587.74 o 11 11 0 39234.32 39904.88 912.20 o 13 11 0 73921.72 72745.25 1697.72 o 15 11 0 82246.99 76853.80 1602.49 o 17 11 0 124705.02 124661.38 2480.52 o 19 11 0 28315.48 27861.09 889.09 o 21 11 0 19244.71 18769.33 819.99 o 23 11 0 42.90 243.88 630.40 o 25 11 0 6290.19 7150.15 584.53 o 27 11 0 3440.07 4013.13 690.51 o 29 11 0 29161.09 28941.40 1364.78 o 31 11 0 18050.69 17533.18 1113.97 o 0 12 0 1412.54 901.65 282.18 o 2 12 0 504.10 827.56 178.02 o 4 12 0 56411.43 59227.95 1232.34 o 6 12 0 152.13 421.19 216.53 o 8 12 0 71843.77 71679.19 1636.93 o 10 12 0 1.15 135.40 274.74 o 12 12 0 5213.64 5329.74 336.23 o 14 12 0 2920.87 3254.82 367.41 o 16 12 0 16926.94 17376.27 588.96 o 18 12 0 1226.38 1356.84 392.60 o 20 12 0 3278.13 3672.51 459.76 o 22 12 0 6987.21 6545.59 538.96 o 24 12 0 13253.27 13573.78 1009.58 o 26 12 0 2857.01 2389.77 536.93 o 28 12 0 2283.62 2285.85 1264.66 o 30 12 0 2534.33 3322.71 813.89 o 1 13 0 4898.48 5098.68 281.81 o 3 13 0 73089.63 72746.20 2023.75 o 5 13 0 852.31 940.52 244.87 o 7 13 0 39276.43 38013.64 879.68 o 9 13 0 104057.41 103213.60 2289.57 o 11 13 0 2846.85 3273.01 319.59 o 13 13 0 233525.63 225025.19 5830.44 o 15 13 0 8173.24 8984.33 546.46 o 17 13 0 14037.00 13434.43 773.60 o 19 13 0 14423.97 13811.50 646.89 o 21 13 0 3565.98 3725.90 496.74 o 23 13 0 3145.29 3652.90 523.93 o 25 13 0 46920.00 47371.81 1426.69 o 27 13 0 815.52 1132.93 694.50 o 29 13 0 11615.99 11677.68 1382.46 o 0 14 0 96066.89 99961.84 3155.66 o 2 14 0 28815.87 28420.06 900.57 o 4 14 0 2579.32 2553.91 277.30 o 6 14 0 1629.07 1215.78 275.45 o 8 14 0 56192.43 54209.60 1179.80 o 10 14 0 107366.48 103490.29 4438.97 o 12 14 0 12707.58 12528.34 498.02 o 14 14 0 48467.85 48568.08 1271.46 o 16 14 0 13642.69 13489.13 803.79 o 18 14 0 428.93 512.31 422.15 o 20 14 0 4986.17 4477.61 508.60 o 22 14 0 7451.08 7045.26 577.21 o 24 14 0 7660.06 8440.43 772.59 o 26 14 0 59701.95 59939.27 1663.34 o 28 14 0 8373.93 9075.41 900.11 o 1 15 0 1148.19 1442.37 317.34 o 3 15 0 63900.13 63673.72 1512.50 o 5 15 0 27698.95 27772.05 735.52 o 7 15 0 80750.53 82592.11 2062.59 o 9 15 0 123121.59 122657.30 2439.28 o 11 15 0 7655.90 7974.38 482.15 o 13 15 0 9428.40 9962.02 480.83 o 15 15 0 483.64 515.61 345.60 o 17 15 0 434.05 177.17 402.59 o 19 15 0 31470.86 29971.38 987.49 o 21 15 0 6406.64 6510.43 594.72 o 23 15 0 39754.16 41151.56 1271.78 o 25 15 0 22827.70 23335.03 995.59 o 0 16 0 73058.20 74940.87 3168.91 o 2 16 0 2785.49 3128.86 381.40 o 4 16 0 59268.05 60243.41 1466.74 o 6 16 0 24.22 -415.06 276.70 o 8 16 0 15806.13 16393.64 584.73 o 10 16 0 4.23 -64.40 318.42 o 12 16 0 48781.98 50243.41 1316.06 o 14 16 0 3907.43 3794.98 564.66 o 16 16 0 103625.51 104901.10 3279.96 o 18 16 0 763.95 919.74 456.83 o 20 16 0 21974.61 23857.80 1881.71 o 22 16 0 48.30 -459.91 492.73 o 24 16 0 2142.06 2501.34 641.50 o 1 17 0 32924.95 34134.06 1042.32 o 3 17 0 9484.30 8604.81 495.47 o 5 17 0 34355.69 33965.78 963.52 o 7 17 0 226.30 212.28 355.18 o 9 17 0 5120.72 5423.42 530.86 o 11 17 0 1840.29 2576.44 394.88 o 13 17 0 23.32 319.10 279.28 o 15 17 0 12124.99 12784.13 838.95 o 17 17 0 9396.81 8456.66 810.51 o 19 17 0 3063.81 3444.02 553.26 o 21 17 0 24298.28 24232.92 1071.20 o 23 17 0 11112.84 12725.07 793.16 o 0 18 0 18882.53 21302.75 1061.34 o 2 18 0 11831.26 11540.54 583.63 o 4 18 0 28.37 295.63 554.56 o 6 18 0 9347.67 9714.01 1068.24 o 8 18 0 6544.88 7060.93 573.31 o 10 18 0 3517.61 4469.01 606.70 o 12 18 0 607.49 570.32 441.04 o 14 18 0 124.02 303.05 445.54 o 16 18 0 8399.03 9722.66 651.52 o 18 18 0 8325.64 8427.27 651.61 o 20 18 0 11.78 -169.23 546.92 o 1 19 0 7770.97 6637.38 766.69 o 3 19 0 2614.53 1951.72 540.97 o 5 19 0 5020.91 4723.08 564.10 o 7 19 0 39.78 247.26 311.52 o 9 19 0 200.99 19.66 331.79 o 11 19 0 1770.41 1253.57 469.24 o 13 19 0 71.12 854.66 463.88 o 15 19 0 18291.41 18775.77 970.03 o 17 19 0 10419.51 11694.04 876.87 o 0 20 0 76196.59 79173.52 4039.13 o 2 20 0 8937.80 8063.50 1049.17 o 4 20 0 88630.78 85683.04 3574.15 o 6 20 0 7792.93 7674.39 1494.15 o 8 20 0 87364.38 92217.52 2597.85 o 10 20 0 9922.36 10826.23 801.13 o 12 20 0 60095.06 64287.85 2141.69 o 14 20 0 11382.98 11821.84 1510.57 o 1 21 0 3379.52 4663.41 789.49 o 3 21 0 1584.63 1848.05 754.39 o 5 21 0 1023.12 1116.51 1017.99 o 7 21 0 13436.49 15899.20 931.67 o 9 21 0 447.55 606.93 592.67 o -35 1 1 14354.42 13247.99 787.37 o -33 1 1 40888.00 37572.32 1205.39 o -31 1 1 3600.70 4250.72 560.74 o -29 1 1 16845.36 18465.96 791.09 o -27 1 1 10761.77 10130.76 597.85 o -25 1 1 109.95 -375.81 360.66 o -23 1 1 73112.95 70861.23 1699.33 o -21 1 1 18919.07 19486.96 567.85 o -19 1 1 27390.10 25567.12 576.83 o -17 1 1 69851.53 71377.41 1316.15 o -15 1 1 1193.74 1386.01 153.25 o -13 1 1 11218.54 11000.17 330.43 o -11 1 1 8936.95 10010.09 269.28 o -9 1 1 6742.05 7569.82 286.29 o -7 1 1 9480.72 10012.38 231.71 o -5 1 1 21936.04 21521.92 404.33 o -3 1 1 50690.55 49271.40 973.93 o -1 1 1 17135.81 15191.67 484.76 o 1 1 1 14198.87 13438.29 391.51 o 3 1 1 4066.44 4354.11 98.04 o 5 1 1 1226.99 1647.31 86.61 o 7 1 1 2892.45 2920.08 147.52 o 9 1 1 6760.08 6772.48 282.63 o 11 1 1 32839.73 31654.02 607.86 o 13 1 1 10084.09 11464.77 288.43 o 15 1 1 60456.88 60159.69 1105.33 o 17 1 1 99.95 566.62 177.48 o 19 1 1 78.41 309.36 135.57 o 21 1 1 25571.50 24282.44 753.95 o 23 1 1 648.31 233.81 330.22 o 25 1 1 41257.70 38863.47 1091.42 o 27 1 1 12834.55 12652.45 642.50 o 29 1 1 9838.80 10105.29 619.38 o 31 1 1 33660.46 31215.23 1066.30 o 33 1 1 4044.05 5330.23 611.15 o 35 1 1 4535.01 3162.42 611.49 o -36 2 1 4157.71 4457.86 757.00 o -34 2 1 4998.03 5412.88 631.64 o -32 2 1 79.66 230.70 498.15 o -30 2 1 124247.67 123592.27 3051.08 o -28 2 1 331.44 -167.66 430.35 o -26 2 1 86298.77 87272.55 2076.89 o -24 2 1 14651.46 14401.91 630.43 o -22 2 1 9180.85 8373.74 380.34 o -20 2 1 25246.32 24815.92 575.16 o -18 2 1 59301.28 63313.11 1184.52 o -16 2 1 7307.88 7153.11 279.03 o -14 2 1 446806.06 446929.28 7616.72 o -12 2 1 1431.86 1295.30 202.88 o -10 2 1 623360.25 624725.00 10591.72 o -8 2 1 15535.41 15341.62 330.25 o -6 2 1 296553.47 301132.06 5110.47 o -4 2 1 8128.66 8525.13 204.97 o -2 2 1 52139.41 50438.91 1079.11 o 0 2 1 11027.03 11149.77 212.08 o 2 2 1 723216.63 752530.25 18079.96 o 4 2 1 9914.99 10680.64 219.63 o 6 2 1 1957007.75 1908868.00 32330.89 o 8 2 1 7410.57 8406.31 264.29 o 10 2 1 56135.80 51621.00 935.28 o 12 2 1 58178.11 56371.03 1028.41 o 14 2 1 7367.01 7016.64 279.87 o 16 2 1 50037.76 51607.12 970.69 o 18 2 1 355209.06 356172.72 6104.08 o 20 2 1 0.65 278.51 203.79 o 22 2 1 301170.41 298588.66 6352.30 o 24 2 1 1973.37 2167.00 544.98 o 26 2 1 20030.32 20220.25 769.80 o 28 2 1 27916.02 25804.06 1094.90 o 30 2 1 187.29 1416.66 490.93 o 32 2 1 11447.72 12550.11 724.53 o 34 2 1 27608.60 28874.83 1294.33 o 36 2 1 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