#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017691.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_2017691_Fobs loop_ _publ_author_name 'Arfaoui, Youssef' 'Kouass, Salah' 'Salah, Nesrine' 'Ben Akacha, Azaiez' 'Guesmi, Abderrahmen' _publ_section_title ; Ethyl 3-[1-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorin-2-yl)propan-2-ylidene]carbazate: a combined X-ray and density functional theory (DFT) study ; _journal_coeditor_code DN3143 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o353 _journal_page_last o355 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.780 _cell_angle_gamma 90.000 _cell_length_a 7.2350 _cell_length_b 10.8230 _cell_length_c 9.5450 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file dn3143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21 R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.03 _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+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 1 0 0 1117.50 1149.83 10.42 o 2 0 0 15.45 15.23 0.34 o 3 0 0 0.46 0.15 0.30 o 4 0 0 85.60 81.92 1.57 o 5 0 0 22.22 21.17 1.04 o 6 0 0 35.18 32.71 1.40 o 7 0 0 47.22 42.97 1.74 o 8 0 0 73.61 80.10 2.47 o 9 0 0 7.49 7.58 0.52 o 1 1 0 941.56 1005.88 7.11 o 2 1 0 326.47 324.51 1.44 o 3 1 0 221.51 230.75 3.86 o 4 1 0 800.33 783.67 3.35 o 5 1 0 457.44 459.88 4.94 o 6 1 0 275.43 292.47 2.66 o 7 1 0 62.67 62.06 1.43 o 8 1 0 10.73 10.36 0.57 o 9 1 0 0.42 0.90 0.62 o 0 2 0 930.70 1065.53 11.42 o 1 2 0 4626.99 4606.27 105.83 o 2 2 0 355.36 388.03 5.44 o 3 2 0 870.20 942.27 4.59 o 4 2 0 146.16 165.12 2.26 o 5 2 0 34.46 35.16 1.27 o 6 2 0 141.18 133.83 2.63 o 7 2 0 95.29 93.44 2.47 o 8 2 0 20.13 21.90 1.48 o 9 2 0 26.83 29.58 1.90 o 1 3 0 76.03 75.79 0.74 o 2 3 0 321.22 337.73 1.76 o 3 3 0 786.79 846.24 4.58 o 4 3 0 13.91 16.57 0.89 o 5 3 0 241.19 234.52 3.12 o 6 3 0 136.82 136.96 2.68 o 7 3 0 16.19 17.14 1.27 o 8 3 0 5.26 4.73 0.44 o 0 4 0 1314.39 1410.18 4.90 o 1 4 0 106.44 108.44 1.43 o 2 4 0 943.79 964.50 3.70 o 3 4 0 441.37 477.80 3.66 o 4 4 0 34.17 34.36 1.17 o 5 4 0 93.66 98.58 2.09 o 6 4 0 7.53 8.77 0.76 o 7 4 0 12.32 13.35 0.92 o 8 4 0 34.04 35.53 1.96 o 1 5 0 286.84 296.18 1.83 o 2 5 0 170.22 176.95 1.53 o 3 5 0 41.82 40.83 1.19 o 4 5 0 213.75 207.05 2.87 o 5 5 0 71.43 70.54 1.88 o 6 5 0 72.19 63.03 2.02 o 7 5 0 6.01 6.06 0.44 o 8 5 0 19.87 25.50 1.57 o 0 6 0 268.13 262.76 2.69 o 1 6 0 270.12 268.03 2.77 o 2 6 0 136.74 139.23 3.60 o 3 6 0 428.06 408.65 3.90 o 4 6 0 7.30 7.67 0.66 o 5 6 0 155.33 138.80 2.71 o 6 6 0 6.56 7.08 0.55 o 7 6 0 3.95 4.37 0.45 o 8 6 0 15.02 17.43 1.20 o 1 7 0 72.69 71.16 1.12 o 2 7 0 254.57 254.82 2.16 o 3 7 0 343.32 350.31 3.87 o 4 7 0 117.81 122.16 2.46 o 5 7 0 53.37 52.70 1.83 o 6 7 0 29.53 26.68 1.50 o 7 7 0 15.19 16.60 1.12 o 0 8 0 87.00 84.15 1.85 o 1 8 0 92.73 90.31 1.36 o 2 8 0 196.87 205.55 2.10 o 3 8 0 318.72 319.81 3.95 o 4 8 0 47.91 46.64 1.70 o 5 8 0 1.98 2.31 0.30 o 6 8 0 16.56 16.58 1.08 o 7 8 0 11.45 12.29 1.04 o 1 9 0 75.90 70.52 1.34 o 2 9 0 80.08 77.49 1.41 o 3 9 0 197.56 201.28 3.29 o 4 9 0 19.74 19.52 1.29 o 5 9 0 46.53 42.56 1.85 o 6 9 0 49.36 53.01 2.14 o 0 10 0 429.15 407.40 4.66 o 1 10 0 125.71 122.49 3.47 o 2 10 0 40.30 37.27 2.37 o 3 10 0 10.89 11.69 0.84 o 4 10 0 5.52 2.53 1.03 o 5 10 0 12.70 14.55 1.14 o 6 10 0 2.17 1.56 0.98 o 1 11 0 20.33 21.56 0.91 o 2 11 0 21.03 20.31 1.62 o 3 11 0 11.99 11.29 0.83 o 4 11 0 17.00 16.71 1.08 o 5 11 0 8.52 8.27 0.68 o 0 12 0 51.00 53.86 2.12 o 1 12 0 14.89 14.54 0.81 o 2 12 0 9.94 10.53 0.59 o 3 12 0 10.98 12.76 0.97 o 4 12 0 6.04 8.38 0.71 o 1 13 0 3.21 3.97 0.73 o 2 13 0 6.05 7.27 0.40 o 3 13 0 3.26 2.45 0.97 o -9 0 1 1.55 0.28 1.10 o -8 0 1 6.25 6.14 0.56 o -7 0 1 162.99 161.92 3.14 o -6 0 1 691.31 686.03 5.65 o -5 0 1 423.65 442.44 4.06 o -4 0 1 94.51 92.55 1.64 o -3 0 1 111.35 120.03 1.60 o -2 0 1 2377.14 2653.48 45.50 o -1 0 1 877.68 936.26 7.06 o 0 0 1 24.77 32.09 0.62 o 1 0 1 3.06 1.59 0.09 o 2 0 1 396.34 384.93 2.90 o 3 0 1 16.16 13.55 0.61 o 4 0 1 444.47 453.28 3.69 o 5 0 1 113.87 121.49 2.20 o 6 0 1 426.22 400.26 4.42 o 7 0 1 2.97 3.45 0.33 o 8 0 1 1.37 0.55 0.87 o -9 1 1 19.93 20.74 0.99 o -8 1 1 37.60 39.18 1.30 o -7 1 1 16.66 15.17 0.76 o -6 1 1 64.98 59.85 1.25 o -5 1 1 14.62 16.47 0.68 o -4 1 1 28.22 35.24 0.76 o -3 1 1 681.98 699.58 4.79 o -2 1 1 817.92 811.49 6.87 o -1 1 1 1083.37 1221.69 22.96 o 0 1 1 3541.83 3623.12 140.35 o 1 1 1 3892.28 3811.94 111.01 o 2 1 1 911.67 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