#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018735.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_2018735_Fobs loop_ _publ_author_name 'B\"ohme, Uwe' 'Fels, Sabine' _publ_section_title ; Enantiomerically pure and racemic dimethyl{N-[(2-oxidonaphthalen-1-yl-\kO)methylidene]valinato-\k^2^N,O}tin(IV) ; _journal_coeditor_code EG3106 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 44 _journal_page_last 46 _journal_volume 69 _journal_year 2013 _space_group_IT_number 145 _symmetry_space_group_name_Hall 'P 32' _symmetry_space_group_name_H-M 'P 32' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.6246 _cell_length_b 11.6246 _cell_length_c 11.5864 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file eg3106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K25-F2 in P32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 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 0 0 -15 1258.02 1146.91 19.36 o -1 1 -15 326.25 306.89 6.22 o 0 1 -15 249.11 228.02 7.14 o -1 1 -14 1234.18 1194.32 13.80 o 0 1 -14 202.48 191.49 3.33 o 1 1 -14 387.30 378.78 5.70 o -3 2 -14 59.91 65.80 3.31 o -2 2 -14 564.49 540.43 6.75 o -1 2 -14 133.85 123.58 5.49 o 0 2 -14 462.89 448.32 4.09 o 1 2 -14 4.05 4.61 2.79 o 2 2 -14 628.94 607.99 7.42 o -5 3 -14 306.00 296.57 4.50 o -4 3 -14 144.37 139.41 4.11 o -3 3 -14 195.59 200.92 6.59 o -2 3 -14 196.13 187.77 5.66 o -1 3 -14 736.04 739.02 12.61 o 0 3 -14 538.44 515.77 43.01 o 1 3 -14 155.64 145.05 3.51 o 2 3 -14 226.25 220.44 5.98 o -5 4 -14 221.24 207.66 3.76 o -4 4 -14 306.66 289.82 9.21 o -3 4 -14 847.26 790.78 62.55 o -2 4 -14 60.09 55.12 3.05 o -1 4 -14 131.05 129.11 3.17 o 0 4 -14 146.07 143.46 6.30 o 1 4 -14 480.22 451.80 38.88 o -4 5 -14 63.96 55.16 4.99 o -3 5 -14 64.74 59.62 6.51 o -2 5 -14 572.61 566.64 14.07 o -1 5 -14 91.35 88.64 3.16 o -1 1 -13 146.00 142.35 3.18 o 0 1 -13 1450.74 1446.39 6.56 o 1 1 -13 212.01 214.87 4.93 o -3 2 -13 992.12 988.94 7.77 o -2 2 -13 644.07 645.72 8.57 o -1 2 -13 1001.64 1010.77 5.26 o 0 2 -13 752.14 752.58 4.70 o 1 2 -13 154.83 157.31 3.58 o 2 2 -13 33.00 29.80 2.89 o -5 3 -13 704.85 699.27 18.83 o -4 3 -13 351.67 363.07 5.62 o -3 3 -13 728.20 714.87 6.29 o -2 3 -13 49.47 44.05 4.29 o -1 3 -13 75.29 81.88 4.58 o 0 3 -13 855.60 837.50 11.21 o 1 3 -13 1452.68 1414.43 13.94 o 2 3 -13 158.93 158.75 5.65 o 3 3 -13 441.02 432.30 55.14 o -7 4 -13 108.27 119.90 7.93 o -6 4 -13 813.81 797.60 7.44 o -5 4 -13 125.22 125.09 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2139.09 11.87 o -1 1 -12 448.19 452.04 4.28 o 0 1 -12 201.73 201.53 6.53 o 1 1 -12 1009.03 1027.70 6.04 o -3 2 -12 382.04 387.95 5.16 o -2 2 -12 327.07 344.00 6.19 o -1 2 -12 1133.23 1174.65 17.45 o 0 2 -12 275.26 269.99 3.25 o 1 2 -12 1384.18 1406.01 15.07 o 2 2 -12 12.27 8.51 2.62 o -5 3 -12 160.92 166.10 4.41 o -4 3 -12 1346.77 1328.25 7.70 o -3 3 -12 284.06 275.77 3.43 o -2 3 -12 1725.08 1720.80 16.47 o -1 3 -12 1027.19 1051.66 8.35 o 0 3 -12 87.37 88.71 3.67 o 1 3 -12 42.89 45.55 4.51 o 2 3 -12 995.83 1008.37 16.53 o 3 3 -12 160.99 168.66 4.72 o -7 4 -12 499.31 508.69 10.46 o -6 4 -12 527.34 504.80 5.94 o -5 4 -12 944.59 968.27 15.66 o -4 4 -12 565.89 541.81 8.90 o -3 4 -12 57.44 58.78 3.24 o -2 4 -12 141.17 144.94 2.99 o -1 4 -12 862.92 863.95 9.29 o 0 4 -12 832.36 841.96 13.33 o 1 4 -12 282.31 279.39 3.48 o 2 4 -12 505.33 489.56 8.76 o 3 4 -12 109.77 101.88 3.67 o 4 4 -12 154.05 134.54 12.08 o -9 5 -12 290.37 252.35 25.45 o -8 5 -12 187.35 199.82 3.60 o -7 5 -12 923.59 869.87 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107.18 107.10 3.48 o -5 8 -12 841.35 787.25 14.05 o -4 8 -12 397.76 383.77 13.16 o -3 8 -12 446.15 409.82 53.22 o -2 8 -12 106.81 105.19 4.69 o -1 8 -12 227.26 228.26 9.36 o -5 9 -12 88.29 86.51 3.52 o -4 9 -12 145.07 124.80 16.25 o -1 1 -11 2930.98 2978.21 29.72 o 0 1 -11 263.24 277.14 3.70 o 1 1 -11 509.99 548.60 9.64 o -3 2 -11 566.17 567.88 8.44 o -2 2 -11 1388.66 1379.31 16.41 o -1 2 -11 345.24 363.58 4.33 o 0 2 -11 688.17 689.80 5.03 o 1 2 -11 40.63 47.10 2.33 o 2 2 -11 1763.95 1816.76 38.93 o -5 3 -11 602.31 586.29 11.06 o -4 3 -11 579.42 566.32 9.05 o -3 3 -11 416.77 436.30 4.14 o -2 3 -11 132.34 131.58 3.17 o -1 3 -11 1933.14 1990.20 11.25 o 0 3 -11 1120.39 1126.28 19.76 o 1 3 -11 89.24 91.78 2.91 o 2 3 -11 390.00 388.11 4.09 o 3 3 -11 536.71 536.93 14.11 o -7 4 -11 588.99 578.18 8.80 o -6 4 -11 660.89 668.61 10.75 o -5 4 -11 540.14 554.52 6.87 o -4 4 -11 953.79 1001.64 12.34 o -3 4 -11 2146.13 2186.83 24.40 o -2 4 -11 29.79 33.17 2.90 o -1 4 -11 1250.82 1267.38 11.03 o 0 4 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