#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/81/2238161.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_2238161_Fobs loop_ _publ_author_name 'Ovchynnikov, Vladimir' _publ_section_title ; Methyl N-(dimethoxyphosphoryl)carbamate ; _journal_coeditor_code GG2115 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1188 _journal_page_last o1189 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.050 _cell_angle_beta 96.700 _cell_angle_gamma 100.540 _cell_length_a 6.4410 _cell_length_b 7.0180 _cell_length_c 9.2980 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8260 _[local]_cod_data_source_file gg2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kij08 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 68.41 _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 4.46 5.67 0.18 o 2 0 0 0.31 0.19 0.18 o 3 0 0 1703.59 1657.47 5.18 o 4 0 0 103.17 78.02 1.26 o 5 0 0 28.13 32.09 0.98 o 6 0 0 25.30 22.83 0.90 o 7 0 0 41.33 45.52 1.03 o -7 1 0 30.76 33.39 0.95 o -6 1 0 0.13 0.70 0.38 o -5 1 0 305.77 309.99 2.95 o -4 1 0 0.72 0.18 0.17 o -3 1 0 600.62 528.88 2.71 o -2 1 0 519.74 522.16 2.13 o -1 1 0 579.46 607.99 5.17 o 0 1 0 2156.09 2521.82 11.27 o 1 1 0 1349.27 1387.88 9.40 o 2 1 0 857.10 981.67 3.27 o 3 1 0 22.63 16.35 0.51 o 4 1 0 1068.19 1068.30 5.16 o 5 1 0 8.97 9.31 0.42 o 6 1 0 15.02 15.31 0.60 o 7 1 0 21.18 24.07 0.72 o -7 2 0 15.24 16.30 0.64 o -6 2 0 0.51 0.99 0.11 o -5 2 0 19.68 22.62 0.83 o -4 2 0 249.14 222.36 2.17 o -3 2 0 0.73 0.32 0.19 o -2 2 0 428.76 487.94 2.25 o -1 2 0 4680.36 5019.91 24.09 o 0 2 0 177.60 185.53 1.15 o 1 2 0 524.14 573.81 2.38 o 2 2 0 267.55 243.02 1.79 o 3 2 0 10.11 16.77 0.58 o 4 2 0 138.54 123.16 1.80 o 5 2 0 183.18 174.68 2.35 o 6 2 0 17.20 15.79 0.62 o -7 3 0 38.98 40.49 1.03 o -6 3 0 0.10 0.00 23.07 o -5 3 0 24.12 28.90 0.97 o -4 3 0 546.90 562.29 3.71 o -3 3 0 24.54 22.32 0.65 o -2 3 0 158.23 170.32 1.54 o -1 3 0 827.47 813.89 3.29 o 0 3 0 213.89 244.84 1.71 o 1 3 0 58.59 61.70 0.93 o 2 3 0 291.78 326.86 2.46 o 3 3 0 224.24 241.92 2.44 o 4 3 0 116.59 113.54 1.83 o 5 3 0 72.05 80.19 1.58 o 6 3 0 0.33 0.57 0.07 o -7 4 0 1.72 1.36 0.09 o -6 4 0 9.37 7.22 0.30 o -5 4 0 20.10 24.91 0.92 o -4 4 0 71.54 83.29 1.54 o -3 4 0 268.72 276.36 2.53 o -2 4 0 567.54 615.81 3.53 o -1 4 0 186.58 176.42 1.77 o 0 4 0 290.19 309.97 2.40 o 1 4 0 79.76 82.23 1.30 o 2 4 0 1.37 1.13 0.10 o 3 4 0 20.89 27.56 0.92 o 4 4 0 129.36 112.13 1.89 o 5 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0.09 o -6 -1 1 82.22 75.01 1.54 o -5 -1 1 247.23 241.90 2.67 o -4 -1 1 231.05 246.13 2.33 o -3 -1 1 50.45 38.27 0.77 o -2 -1 1 1544.13 1587.94 12.57 o -1 -1 1 1136.10 1231.53 8.66 o 0 -1 1 141.36 156.90 0.79 o 1 -1 1 3042.75 2716.40 14.41 o 2 -1 1 100.91 74.58 0.80 o 3 -1 1 1.93 3.12 0.10 o 4 -1 1 196.17 184.79 1.95 o 5 -1 1 0.86 0.00 28.03 o 6 -1 1 45.67 47.52 1.25 o 7 -1 1 18.09 13.90 0.55 o -7 0 1 1.18 1.38 0.09 o -6 0 1 120.70 119.78 1.97 o -5 0 1 274.89 262.53 2.71 o -4 0 1 13.80 17.15 0.60 o -3 0 1 17.29 30.13 0.63 o -2 0 1 514.95 487.96 2.06 o -1 0 1 526.13 502.42 4.52 o 0 0 1 170.39 181.24 0.71 o 1 0 1 2200.78 2071.78 11.63 o 2 0 1 679.16 646.73 2.53 o 3 0 1 85.15 81.17 1.07 o 4 0 1 168.80 153.05 1.81 o 5 0 1 46.45 49.30 1.21 o 6 0 1 18.15 18.34 0.75 o 7 0 1 0.34 0.00 14.85 o -7 1 1 15.89 15.61 0.64 o -6 1 1 90.09 91.87 1.72 o -5 1 1 72.90 69.21 1.37 o -4 1 1 101.36 98.33 1.38 o -3 1 1 33.35 21.37 0.53 o -2 1 1 17.76 21.29 0.43 o -1 1 1 2605.00 2542.01 13.64 o 0 1 1 391.97 462.23 1.53 o 1 1 1 12.25 16.18 0.36 o 2 1 1 58.68 45.05 0.70 o 3 1 1 122.48 128.49 1.45 o 4 1 1 3.12 2.25 0.11 o 5 1 1 3.46 4.25 0.19 o 6 1 1 35.62 33.32 0.99 o 7 1 1 1.06 0.59 0.07 o -7 2 1 24.15 25.82 0.83 o -6 2 1 313.23 323.89 3.24 o -5 2 1 14.59 13.98 0.52 o -4 2 1 57.68 52.35 1.05 o -3 2 1 114.51 96.34 1.19 o -2 2 1 53.04 62.23 0.81 o -1 2 1 720.26 724.13 2.60 o 0 2 1 755.79 841.74 2.82 o 1 2 1 0.41 0.77 0.06 o 2 2 1 8.36 12.73 0.46 o 3 2 1 275.87 246.93 2.26 o 4 2 1 26.50 26.04 0.87 o 5 2 1 7.73 7.28 0.29 o 6 2 1 14.06 13.36 0.54 o -7 3 1 15.26 16.68 0.62 o -6 3 1 72.79 82.03 1.63 o -5 3 1 195.65 204.69 2.47 o -4 3 1 24.05 22.40 0.76 o -3 3 1 17.59 13.41 0.53 o -2 3 1 1902.84 2033.46 17.39 o -1 3 1 200.61 174.24 1.50 o 0 3 1 32.46 34.42 0.67 o 1 3 1 8.22 15.84 0.53 o 2 3 1 74.13 65.88 1.15 o 3 3 1 180.40 172.43 2.14 o 4 3 1 204.31 198.49 2.48 o 5 3 1 21.75 17.75 0.73 o 6 3 1 29.94 30.76 0.80 o -7 4 1 20.89 21.16 0.69 o -6 4 1 0.02 0.33 0.34 o -5 4 1 76.91 77.78 1.60 o -4 4 1 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