#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/50/2225063.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_2225063_Fobs loop_ _publ_author_name 'Ra\,t, Ciprian' 'Com\,sa, Carmen' 'Silvestru, Cristian' _publ_section_title ; Dichlorido[(Z)-4-(2,6-diisopropylanilino)pent-3-en-2-one]dimethyltin(IV) ; _journal_coeditor_code NC2173 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m130 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.070 _cell_angle_beta 83.300 _cell_angle_gamma 76.984 _cell_length_a 8.5044 _cell_length_b 10.2117 _cell_length_c 14.5074 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file nc2173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 56alb in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.54 _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' 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 1 0 0 2375.74 2582.78 72.79 o 2 0 0 7595.96 8145.77 131.11 o 3 0 0 1571.54 1541.56 103.69 o 4 0 0 4491.82 4928.39 119.73 o 5 0 0 5.22 10.22 2.69 o 6 0 0 438.21 391.75 27.16 o 7 0 0 1.73 0.00 5.23 o 8 0 0 4.92 28.37 9.38 o 9 0 0 20.44 24.12 10.45 o -9 1 0 0.69 0.00 7.56 o -8 1 0 295.83 247.77 29.14 o -7 1 0 11.36 7.90 6.57 o -6 1 0 801.51 696.90 31.37 o -5 1 0 153.16 189.78 18.58 o -4 1 0 875.15 749.67 25.77 o -3 1 0 401.88 401.06 11.32 o -2 1 0 351.87 353.37 26.61 o -1 1 0 566.32 659.08 13.35 o 0 1 0 2173.92 2351.99 39.06 o 1 1 0 2598.16 2748.49 46.00 o 2 1 0 7812.22 8014.64 129.53 o 3 1 0 3910.13 4074.70 137.19 o 4 1 0 3564.65 3592.29 66.27 o 5 1 0 586.97 499.11 25.10 o 6 1 0 265.34 245.73 13.26 o 7 1 0 99.39 97.39 14.45 o 8 1 0 39.98 39.24 10.72 o 9 1 0 44.28 40.71 11.58 o -9 2 0 0.49 0.00 11.87 o -8 2 0 47.65 78.06 20.45 o -7 2 0 35.51 36.39 10.26 o -6 2 0 517.47 457.08 25.11 o -5 2 0 346.62 397.18 20.90 o -4 2 0 1370.19 1296.38 29.93 o -3 2 0 3120.61 3364.07 60.45 o -2 2 0 259.55 247.49 9.82 o -1 2 0 6595.28 6977.18 112.95 o 0 2 0 2702.65 3045.39 51.35 o 1 2 0 7925.51 8166.20 131.22 o 2 2 0 391.58 410.58 11.71 o 3 2 0 4088.60 4070.31 72.22 o 4 2 0 614.87 592.86 18.02 o 5 2 0 2618.69 2654.30 61.30 o 6 2 0 51.39 57.51 7.49 o 7 2 0 344.41 343.66 29.36 o 8 2 0 3.54 13.95 7.39 o 9 2 0 26.23 27.83 9.30 o 10 2 0 3.11 18.87 15.61 o -8 3 0 13.11 22.92 8.70 o -7 3 0 114.94 119.29 16.69 o -6 3 0 173.95 182.92 23.53 o -5 3 0 1275.08 1234.97 42.36 o -4 3 0 807.23 812.21 30.11 o -3 3 0 1271.55 1214.08 31.56 o -2 3 0 12.75 16.36 2.82 o -1 3 0 10143.15 10604.34 170.78 o 0 3 0 752.20 825.72 45.19 o 1 3 0 1421.19 1467.09 39.33 o 2 3 0 786.70 796.90 23.95 o 3 3 0 4142.31 4074.69 193.32 o 4 3 0 499.45 487.79 16.61 o 5 3 0 1453.16 1319.65 33.61 o 6 3 0 1.06 9.30 3.79 o 7 3 0 344.67 351.47 18.89 o 8 3 0 3.15 2.40 6.95 o 9 3 0 47.95 56.86 11.27 o 10 3 0 5.14 8.94 8.08 o -8 4 0 4.86 11.94 8.51 o -7 4 0 110.38 110.30 16.78 o -6 4 0 10.41 13.20 6.91 o -5 4 0 298.72 306.95 22.56 o -4 4 0 115.18 114.56 13.06 o -3 4 0 1623.54 1643.80 35.74 o -2 4 0 23.36 34.63 7.18 o -1 4 0 7680.30 8008.24 132.65 o 0 4 0 1.21 7.09 2.16 o 1 4 0 1205.86 1246.73 26.83 o 2 4 0 1440.13 1362.50 34.20 o 3 4 0 889.47 862.00 23.19 o 4 4 0 366.50 406.47 15.59 o 5 4 0 714.43 659.97 46.68 o 6 4 0 117.35 119.86 11.33 o 7 4 0 102.57 116.49 12.00 o 8 4 0 124.07 107.83 16.09 o 9 4 0 107.17 107.94 17.07 o -7 5 0 109.69 103.35 22.21 o -6 5 0 46.83 57.23 16.38 o -5 5 0 616.04 528.28 26.80 o -4 5 0 42.50 49.16 8.25 o -3 5 0 361.22 365.96 14.46 o -2 5 0 219.93 249.89 10.85 o -1 5 0 4366.34 4381.11 78.48 o 0 5 0 485.49 453.53 13.34 o 1 5 0 3327.80 3582.48 81.44 o 2 5 0 4016.21 3830.02 70.98 o 3 5 0 1788.62 1700.16 38.63 o 4 5 0 611.56 576.86 28.16 o 5 5 0 179.58 182.74 23.48 o 6 5 0 286.20 274.07 17.88 o 7 5 0 4.92 1.81 4.74 o 8 5 0 109.17 116.89 13.47 o 9 5 0 0.06 4.88 8.25 o -7 6 0 34.51 39.36 15.39 o -6 6 0 131.09 145.13 27.93 o -5 6 0 90.15 93.68 23.31 o -4 6 0 696.46 687.83 48.38 o -3 6 0 124.07 105.55 20.45 o -2 6 0 829.02 818.29 61.68 o -1 6 0 468.57 431.78 21.13 o 0 6 0 522.86 497.91 38.15 o 1 6 0 187.19 196.51 11.95 o 2 6 0 2846.90 2950.46 63.20 o 3 6 0 415.94 355.92 14.66 o 4 6 0 1849.42 1855.06 44.28 o 5 6 0 37.03 54.26 7.77 o 6 6 0 288.07 293.55 18.98 o 7 6 0 9.58 14.90 5.87 o 8 6 0 98.21 120.99 17.27 o 9 6 0 9.58 12.80 14.40 o -6 7 0 94.21 66.85 18.91 o -5 7 0 57.73 85.54 21.99 o -4 7 0 591.83 574.15 54.31 o -3 7 0 4.00 13.19 11.87 o -2 7 0 1367.87 1231.08 43.45 o -1 7 0 20.53 33.13 7.60 o 0 7 0 887.19 792.17 32.37 o 1 7 0 27.00 33.38 8.24 o 2 7 0 633.89 590.74 27.75 o 3 7 0 0.73 1.30 4.27 o 4 7 0 709.94 655.68 30.85 o 5 7 0 10.44 11.17 4.67 o 6 7 0 333.19 334.34 19.49 o 7 7 0 24.18 28.66 7.26 o 8 7 0 32.52 70.02 17.39 o 9 7 0 8.81 27.64 9.52 o -5 8 0 0.33 0.00 10.99 o -4 8 0 181.61 177.02 31.66 o -3 8 0 31.23 30.57 13.19 o -2 8 0 1068.19 1057.92 64.87 o -1 8 0 26.27 27.69 9.02 o 0 8 0 502.35 470.54 29.47 o 1 8 0 847.85 760.97 111.27 o 2 8 0 439.32 437.15 24.95 o 3 8 0 208.56 199.29 20.53 o 4 8 0 86.16 91.39 14.29 o 5 8 0 220.41 198.13 37.93 o 6 8 0 61.81 52.08 19.35 o 7 8 0 138.07 146.19 19.99 o 8 8 0 39.60 61.34 12.71 o -4 9 0 3.50 23.97 11.43 o -3 9 0 192.12 165.36 29.47 o -2 9 0 260.43 320.83 43.32 o -1 9 0 264.48 249.17 40.24 o 0 9 0 356.11 341.04 27.59 o 1 9 0 712.05 613.02 35.95 o 2 9 0 195.22 209.54 28.04 o 3 9 0 404.03 457.05 33.04 o 4 9 0 110.71 98.22 15.84 o 5 9 0 16.55 17.06 9.90 o 6 9 0 3.28 13.79 7.23 o 7 9 0 107.87 116.34 18.32 o -3 10 0 7.82 15.39 14.51 o -2 10 0 0.73 0.22 10.55 o -1 10 0 84.37 75.42 20.89 o 0 10 0 26.77 28.56 9.00 o 1 10 0 354.70 339.99 30.90 o 2 10 0 23.07 49.60 11.21 o 3 10 0 309.64 316.41 28.92 o 4 10 0 23.66 8.38 17.81 o 5 10 0 214.87 232.27 25.55 o 6 10 0 6.66 11.00 8.33 o 0 11 0 18.65 19.18 9.82 o 1 11 0 55.81 78.31 14.46 o 2 11 0 13.39 24.51 9.69 o 3 11 0 116.82 134.80 38.81 o 4 11 0 15.23 3.52 10.99 o -3 -11 1 68.30 76.08 14.77 o -2 -11 1 24.64 13.84 17.04 o -1 -11 1 92.57 92.99 20.34 o 0 -11 1 0.90 1.91 7.95 o -6 -10 1 23.03 63.19 12.95 o -5 -10 1 113.18 135.68 19.66 o -4 -10 1 81.52 93.71 17.48 o -3 -10 1 236.55 217.76 24.74 o -2 -10 1 225.55 244.72 25.40 o -1 -10 1 249.80 250.33 43.32 o 0 -10 1 81.44 87.12 21.66 o 1 -10 1 64.00 73.67 19.57 o 2 -10 1 20.23 29.03 16.05 o -7 -9 1 22.09 13.55 8.27 o -6 -9 1 39.90 51.15 17.26 o -5 -9 1 106.95 98.30 14.75 o -4 -9 1 24.96 40.92 13.63 o -3 -9 1 21.74 44.07 10.43 o -2 -9 1 726.98 723.62 35.76 o -1 -9 1 130.12 133.53 22.32 o 0 -9 1 567.27 504.80 31.12 o 1 -9 1 10.77 2.30 13.08 o 2 -9 1 353.45 323.47 43.76 o 3 -9 1 13.47 15.39 12.53 o 4 -9 1 19.46 12.53 12.75 o -8 -8 1 7.57 10.21 9.02 o -7 -8 1 7.49 16.23 8.12 o -6 -8 1 253.80 241.43 24.14 o -5 -8 1 49.70 59.48 12.28 o -4 -8 1 23.71 33.65 9.52 o -3 -8 1 10.95 19.80 7.76 o -2 -8 1 493.38 516.81 27.83 o -1 -8 1 7.55 3.19 10.01 o 0 -8 1 1267.74 1220.41 91.59 o 1 -8 1 1.09 5.75 5.73 o 2 -8 1 587.62 598.78 47.28 o 3 -8 1 282.48 381.74 47.28 o 4 -8 1 402.89 348.09 44.20 o 5 -8 1 5.07 40.46 18.03 o -8 -7 1 176.22 169.57 16.45 o -7 -7 1 10.29 14.29 5.50 o -6 -7 1 412.60 421.27 26.42 o -5 -7 1 25.35 30.69 6.01 o -4 -7 1 578.17 532.63 27.81 o -3 -7 1 357.76 323.94 24.41 o -2 -7 1 851.70 777.63 33.35 o -1 -7 1 1.42 3.29 4.43 o 0 -7 1 115.61 95.79 13.24 o 1 -7 1 311.92 325.82 25.95 o 2 -7 1 657.82 653.89 29.53 o 3 -7 1 99.47 105.77 22.65 o 4 -7 1 128.92 124.90 25.51 o 5 -7 1 112.12 107.31 23.97 o 6 -7 1 1.87 21.55 12.75 o -9 -6 1 3.86 10.83 6.14 o -8 -6 1 10.29 24.04 6.69 o -7 -6 1 71.66 76.16 13.18 o -6 -6 1 223.71 222.48 17.29 o -5 -6 1 80.00 79.66 11.21 o -4 -6 1 172.74 150.42 12.39 o -3 -6 1 1289.31 1209.63 45.19 o -2 -6 1 1194.52 1250.18 31.26 o -1 -6 1 523.47 462.03 23.33 o 0 -6 1 1.10 11.79 5.53 o 1 -6 1 693.80 626.28 26.54 o 2 -6 1 233.62 268.67 19.38 o 3 -6 1 421.03 425.72 42.22 o 4 -6 1 44.80 55.41 16.93 o 5 -6 1 483.38 414.06 46.84 o 6 -6 1 21.22 39.36 15.39 o 7 -6 1 44.86 49.26 16.49 o -9 -5 1 6.63 26.89 8.45 o -8 -5 1 7.57 11.38 8.72 o -7 -5 1 212.69 256.69 19.06 o -6 -5 1 310.54 295.34 18.95 o -5 -5 1 189.73 213.31 14.86 o -4 -5 1 14.33 19.13 4.48 o -3 -5 1 3141.40 2987.82 60.24 o -2 -5 1 325.20 333.39 16.18 o -1 -5 1 4196.78 4286.69 77.75 o 0 -5 1 0.13 0.38 1.92 o 1 -5 1 2222.66 2157.97 44.35 o 2 -5 1 114.43 107.84 8.48 o 3 -5 1 613.14 563.08 23.83 o 4 -5 1 15.59 14.41 8.36 o 5 -5 1 140.32 144.72 17.07 o 6 -5 1 15.33 23.95 8.32 o 7 -5 1 123.88 130.40 27.49 o -9 -4 1 81.84 91.72 15.55 o -8 -4 1 0.08 2.27 8.03 o -7 -4 1 385.84 369.45 20.57 o -6 -4 1 21.75 47.57 14.95 o -5 -4 1 404.23 377.68 16.36 o -4 -4 1 64.88 77.88 8.54 o -3 -4 1 2951.06 2911.17 57.55 o -2 -4 1 1267.41 1439.31 32.25 o -1 -4 1 2405.99 2354.58 45.71 o 0 -4 1 1803.05 1838.65 39.47 o 1 -4 1 3567.56 3574.88 64.81 o 2 -4 1 1059.32 1050.35 25.30 o 3 -4 1 1306.12 1301.56 30.27 o 4 -4 1 365.51 344.40 26.72 o 5 -4 1 149.70 147.21 17.37 o 6 -4 1 114.38 100.25 14.49 o 7 -4 1 15.14 26.29 14.62 o 8 -4 1 21.37 22.00 14.18 o -9 -3 1 1.45 11.69 6.89 o -8 -3 1 26.18 17.67 10.88 o -7 -3 1 309.21 327.46 23.54 o -6 -3 1 119.97 143.58 12.27 o -5 -3 1 434.12 440.25 17.57 o -4 -3 1 1458.92 1376.07 33.29 o -3 -3 1 2459.78 2560.22 50.73 o -2 -3 1 36.99 28.19 3.85 o -1 -3 1 3133.66 3473.78 61.59 o 0 -3 1 507.81 473.03 12.83 o 1 -3 1 4378.71 4666.28 79.97 o 2 -3 1 2654.84 2647.20 49.42 o 3 -3 1 1281.78 1292.20 28.71 o 4 -3 1 1619.72 1566.99 46.83 o 5 -3 1 42.92 48.80 9.90 o 6 -3 1 319.53 316.62 25.11 o 7 -3 1 27.79 22.74 14.07 o 8 -3 1 26.63 30.81 12.64 o -9 -2 1 55.95 55.77 12.31 o -8 -2 1 27.10 30.17 9.07 o -7 -2 1 197.78 222.60 21.14 o -6 -2 1 287.10 276.51 15.35 o -5 -2 1 177.12 172.89 21.03 o -4 -2 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217.79 23.42 o -7 0 1 17.03 23.60 8.14 o -6 0 1 15.45 11.38 5.48 o -5 0 1 504.62 478.33 16.66 o -4 0 1 605.94 531.55 19.21 o -3 0 1 217.28 220.59 11.76 o -2 0 1 327.79 346.58 9.88 o -1 0 1 2393.66 2656.18 44.64 o 1 0 1 10533.08 11111.51 176.64 o 2 0 1 11921.50 12206.69 194.19 o 3 0 1 4.23 7.48 1.58 o 4 0 1 48.82 75.24 5.86 o 5 0 1 1122.50 1062.28 29.61 o 6 0 1 244.85 226.85 29.25 o 7 0 1 129.39 90.46 13.60 o 8 0 1 17.37 13.92 8.54 o 9 0 1 68.85 67.05 13.82 o -9 1 1 5.53 5.65 7.82 o -8 1 1 39.49 57.29 11.27 o -7 1 1 49.09 41.98 9.55 o -6 1 1 390.77 344.36 34.52 o -5 1 1 686.62 635.99 23.42 o -4 1 1 571.82 573.67 16.91 o -3 1 1 652.46 596.11 20.63 o -2 1 1 274.97 305.44 9.18 o -1 1 1 6539.94 6869.28 134.19 o 0 1 1 936.29 1035.28 18.97 o 1 1 1 16730.42 16537.80 258.44 o 2 1 1 23.92 38.86 8.10 o 3 1 1 4945.67 5241.13 88.79 o 4 1 1 46.89 55.35 8.28 o 5 1 1 3081.02 2892.40 56.95 o 6 1 1 19.01 19.14 6.28 o 7 1 1 172.54 132.06 16.32 o 8 1 1 10.17 14.19 7.77 o 9 1 1 25.37 26.35 10.10 o 10 1 1 0.70 5.84 10.56 o -9 2 1 20.01 30.60 17.37 o -8 2 1 11.88 12.04 11.54 o -7 2 1 246.47 237.52 23.48 o -6 2 1 72.98 76.37 12.28 o -5 2 1 1651.24 1510.94 47.54 o -4 2 1 706.99 701.55 38.81 o -3 2 1 62.01 45.69 4.58 o -2 2 1 84.43 88.27 5.73 o -1 2 1 4971.32 5403.04 88.83 o 0 2 1 8446.38 9082.62 178.03 o 1 2 1 6.53 22.03 7.06 o 2 2 1 2994.17 3219.21 56.11 o 3 2 1 3036.41 3017.13 106.52 o 4 2 1 7.34 16.63 3.23 o 5 2 1 1906.09 1821.49 40.69 o 6 2 1 60.08 56.56 7.15 o 7 2 1 159.73 155.05 28.70 o 8 2 1 151.80 156.63 19.05 o 9 2 1 74.33 73.31 16.16 o 10 2 1 29.04 35.82 10.77 o -8 3 1 14.35 2.85 7.36 o -7 3 1 23.10 32.55 9.40 o -6 3 1 0.00 0.00 5.97 o -5 3 1 1197.41 1092.44 57.61 o -4 3 1 12.00 31.13 4.90 o -3 3 1 5005.52 5181.80 90.65 o -2 3 1 2294.57 2514.94 47.29 o -1 3 1 6209.77 6590.84 108.62 o 0 3 1 7140.54 7996.88 160.77 o 1 3 1 3396.39 3505.35 60.37 o 2 3 1 3138.08 3217.83 57.46 o 3 3 1 1205.35 1115.14 26.01 o 4 3 1 1352.59 1405.12 32.77 o 5 3 1 1631.38 1610.32 38.16 o 6 3 1 242.92 232.51 14.67 o 7 3 1 23.68 52.75 10.73 o 8 3 1 120.55 136.61 17.96 o 9 3 1 38.16 58.98 12.49 o 10 3 1 0.23 0.08 10.34 o -8 4 1 20.78 11.32 14.51 o -7 4 1 63.13 87.49 18.47 o -6 4 1 71.16 75.33 12.86 o -5 4 1 194.52 205.66 37.05 o -4 4 1 305.71 306.65 26.83 o -3 4 1 898.52 896.29 24.78 o -2 4 1 830.88 890.99 29.90 o -1 4 1 5057.99 5126.09 87.77 o 0 4 1 10349.73 11136.23 319.18 o 1 4 1 4546.60 4900.92 83.43 o 2 4 1 720.42 682.19 17.89 o 3 4 1 1.37 7.31 5.01 o 4 4 1 1808.46 1787.83 40.16 o 5 4 1 687.92 617.82 20.90 o 6 4 1 268.31 271.31 16.58 o 7 4 1 18.53 32.39 7.14 o 8 4 1 106.75 116.57 16.60 o 9 4 1 2.27 1.82 8.11 o 10 4 1 32.48 29.94 20.01 o -8 5 1 20.57 28.37 15.61 o -7 5 1 32.89 44.86 18.47 o -6 5 1 228.45 213.77 27.82 o -5 5 1 142.86 150.18 20.45 o -4 5 1 135.91 150.29 15.16 o -3 5 1 0.90 8.99 3.09 o -2 5 1 1328.72 1343.54 30.88 o -1 5 1 407.81 402.78 12.37 o 0 5 1 3353.64 3696.08 85.89 o 1 5 1 140.02 134.51 10.38 o 2 5 1 5401.83 5607.40 97.94 o 3 5 1 34.06 35.18 4.71 o 4 5 1 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