#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211906.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_2211906_Fobs loop_ _publ_author_name Zia-ur-Rahman 'Ali, Saqib' 'Muhammed, Niaz' 'Meetsma, Auke' _publ_section_title ; Dibutylchloro[4-(4-nitrophenyl)piperazine-1-carbodithioato-\k^2^S,S']tin(IV) ; _journal_coeditor_code NG2171 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m89 _journal_page_last m90 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.553 _cell_angle_beta 88.464 _cell_angle_gamma 87.508 _cell_length_a 9.7151 _cell_length_b 14.9780 _cell_length_c 16.1520 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file ng2171Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1151 2006-09-21 08:13:34' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.45 _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 2 0 0 25767.93 27712.85 695.82 o 3 0 0 0.55 11.42 3.71 o 4 0 0 1814.10 1926.64 34.69 o 5 0 0 0.56 8.14 4.25 o 6 0 0 16606.76 17025.93 252.93 o 7 0 0 135.40 135.24 13.21 o 8 0 0 694.77 683.25 44.45 o 9 0 0 80.65 93.74 26.09 o 10 0 0 868.53 778.93 55.09 o 11 0 0 7.60 23.19 23.19 o 12 0 0 1231.50 1183.86 75.38 o -12 1 0 10.96 1.93 23.19 o -11 1 0 5161.93 4979.92 175.89 o -10 1 0 58.91 47.35 23.19 o -9 1 0 3336.10 3227.82 119.84 o -8 1 0 10.10 -1.93 13.53 o -7 1 0 1533.79 1420.04 41.42 o -6 1 0 51.45 71.85 7.17 o -5 1 0 37202.78 38307.31 552.15 o -4 1 0 19.91 27.01 5.71 o -3 1 0 8092.64 8217.49 122.55 o -2 1 0 502.99 504.98 30.44 o -1 1 0 1302.29 1359.96 67.17 o 2 1 0 1000.25 866.82 38.17 o 3 1 0 1649.62 1680.51 35.07 o 4 1 0 2546.75 2505.83 51.20 o 5 1 0 838.03 861.51 23.51 o 6 1 0 745.79 779.32 23.51 o 7 1 0 4576.87 4583.80 97.61 o 8 1 0 18.61 11.60 14.50 o 9 1 0 9602.41 9678.62 276.39 o 10 1 0 1076.22 967.38 62.82 o 11 1 0 3265.96 3222.99 129.50 o 12 1 0 118.77 136.26 31.89 o -12 2 0 122.12 155.59 38.66 o -11 2 0 209.32 193.28 38.66 o -10 2 0 4427.11 4093.72 148.83 o -9 2 0 18.04 -1.93 18.36 o -8 2 0 2766.34 2826.10 71.21 o -7 2 0 241.07 227.87 17.87 o -6 2 0 167.46 199.76 43.01 o -5 2 0 59.01 77.01 9.04 o -4 2 0 20276.99 21326.18 310.70 o -3 2 0 1558.10 1536.92 36.88 o -2 2 0 22956.19 24546.14 430.24 o -1 2 0 511.58 464.55 28.03 o 0 2 0 13889.09 15093.32 217.80 o 1 2 0 461.04 423.35 43.01 o 2 2 0 9807.70 10500.88 188.42 o 3 2 0 485.08 451.91 11.36 o 4 2 0 19999.55 21014.30 305.42 o 5 2 0 861.61 839.33 23.21 o 6 2 0 13190.92 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o 9 6 0 1151.48 1103.64 58.95 o 12 6 0 323.58 388.50 48.32 o -11 7 0 2208.34 2046.86 111.14 o -10 7 0 189.26 162.05 27.62 o -9 7 0 4472.34 4239.88 109.61 o -8 7 0 62.15 97.20 19.81 o -7 7 0 1812.75 1761.54 57.21 o -6 7 0 78.21 71.17 36.24 o -5 7 0 3476.78 3369.25 83.29 o -4 7 0 18.11 41.20 11.83 o -3 7 0 15327.90 15331.81 231.66 o -2 7 0 41.63 58.72 10.87 o -1 7 0 23029.65 23676.01 347.97 o 0 7 0 13097.43 13266.30 200.19 o 1 7 0 7483.05 7979.12 125.25 o 2 7 0 2168.76 2029.33 49.46 o 3 7 0 2020.61 1919.18 53.50 o 4 7 0 434.58 394.14 15.77 o 5 7 0 5289.52 5301.94 112.97 o 6 7 0 2952.34 2934.55 116.45 o 7 7 0 812.68 843.53 86.49 o 8 7 0 1121.95 1118.74 49.77 o 9 7 0 1820.22 1796.05 58.07 o -11 8 0 562.98 543.12 62.82 o -10 8 0 145.19 153.46 45.90 o -9 8 0 360.99 430.63 35.29 o -8 8 0 8951.26 8639.86 186.17 o -7 8 0 258.09 269.69 27.54 o -6 8 0 293.90 272.09 25.54 o -5 8 0 3083.55 3000.50 77.87 o -4 8 0 3093.33 2999.08 75.84 o -3 8 0 4286.41 4235.59 75.12 o -2 8 0 2305.97 2358.55 47.13 o -1 8 0 2943.38 2857.59 66.99 o 0 8 0 11175.34 10721.67 166.00 o 1 8 0 1785.26 1814.97 38.67 o 2 8 0 5.71 19.07 6.65 o 3 8 0 6048.48 5730.06 95.81 o 4 8 0 67.06 90.60 17.25 o 5 8 0 1456.97 1490.34 74.41 o 6 8 0 5053.23 4854.81 124.18 o 7 8 0 3341.36 3327.62 83.69 o 8 8 0 5550.55 5372.95 122.95 o 9 8 0 3236.46 3257.10 87.11 o 10 8 0 145.79 145.93 29.96 o -11 9 0 366.54 302.49 55.09 o -10 9 0 291.56 239.66 35.27 o -9 9 0 32.35 31.14 18.34 o -8 9 0 2458.17 2363.62 75.02 o -7 9 0 2408.47 2422.13 73.72 o -6 9 0 651.45 649.01 35.51 o -5 9 0 14584.43 15118.60 291.07 o -4 9 0 2571.52 2485.53 67.97 o -3 9 0 6267.46 6278.75 106.25 o -2 9 0 8916.11 8880.67 142.81 o -1 9 0 1466.66 1315.52 39.92 o 0 9 0 2805.85 2712.68 78.35 o 1 9 0 9228.38 9329.53 148.31 o 2 9 0 684.01 651.18 26.24 o 3 9 0 5664.41 5808.25 98.21 o 4 9 0 2753.77 2582.40 66.19 o 5 9 0 291.29 262.00 30.44 o 6 9 0 78.84 82.04 25.61 o 7 9 0 2626.86 2585.35 71.71 o 8 9 0 2452.91 2411.39 71.03 o 9 9 0 6241.95 6160.97 141.41 o 10 9 0 27.93 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20.57 16.24 o -2 17 0 708.72 763.43 43.29 o -1 17 0 61.71 87.99 19.47 o 0 17 0 4220.81 4161.29 89.26 o 1 17 0 1162.86 1228.21 53.29 o 2 17 0 4.13 13.09 16.23 o 3 17 0 208.90 230.24 57.02 o 4 17 0 4796.40 4714.23 123.79 o 5 17 0 0.01 19.87 22.23 o 6 17 0 3589.49 3729.79 107.95 o -4 18 0 1.05 5.91 18.11 o -3 18 0 41.16 84.96 19.13 o -2 18 0 12.02 19.13 19.81 o -1 18 0 2446.62 2500.09 81.29 o 0 18 0 395.23 397.38 33.82 o 1 18 0 6335.44 6515.02 170.09 o 2 18 0 70.79 63.86 21.58 o 3 18 0 1079.60 1079.47 114.52 o 4 18 0 409.18 392.19 48.80 o 5 18 0 347.09 369.86 37.01 o -2 19 0 436.43 485.12 40.55 o -1 19 0 381.58 438.15 38.25 o 0 19 0 197.80 224.21 41.56 o 1 19 0 5.29 36.72 27.06 o 2 19 0 1851.62 1926.47 88.91 o 3 19 0 318.61 359.46 36.04 o -2 -19 1 49.74 67.62 22.70 o -1 -19 1 47.91 59.92 32.86 o 0 -19 1 28.17 20.29 28.99 o 1 -19 1 163.74 173.99 30.27 o -4 -18 1 1629.57 1628.35 65.13 o -3 -18 1 1.42 5.80 24.16 o -2 -18 1 8280.42 8506.11 206.33 o -1 -18 1 6.19 14.07 19.94 o 0 -18 1 4154.37 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