#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217501.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_2217501_Fobs loop_ _publ_author_name 'Xu, Yun-Hua' 'Qu, Fanqi' _publ_section_title ; 4-Nitrophenyl N-phenylcarbamate ; _journal_coeditor_code FL2180 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o404 _journal_volume 64 _journal_year 2008 _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 92.538 _cell_angle_gamma 90.000 _cell_length_a 6.0170 _cell_length_b 5.0650 _cell_length_c 18.8960 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file fl2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k07026 - P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 52.80 _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 0 467.73 513.35 7.46 o 2 0 0 32.62 39.71 0.69 o 3 0 0 407.96 508.12 8.53 o 4 0 0 28.39 31.69 0.81 o 5 0 0 46.94 57.16 1.63 o 6 0 0 22.62 26.50 1.42 o 7 0 0 0.03 1.50 1.16 o 1 1 0 545.61 533.77 15.46 o 2 1 0 148.66 175.43 7.74 o 3 1 0 229.77 275.71 3.88 o 4 1 0 214.58 268.41 7.78 o 5 1 0 125.67 139.23 2.64 o 6 1 0 53.53 55.77 1.34 o 7 1 0 71.55 74.64 3.45 o 0 2 0 692.71 690.93 13.94 o 1 2 0 189.86 170.76 2.57 o 2 2 0 193.39 208.32 3.77 o 3 2 0 28.55 33.97 0.83 o 4 2 0 2.33 3.70 1.22 o 5 2 0 72.13 77.05 1.57 o 6 2 0 6.13 6.82 1.33 o 7 2 0 20.53 22.94 3.60 o 1 3 0 73.99 80.96 1.31 o 2 3 0 186.62 206.32 3.02 o 3 3 0 163.88 163.29 3.15 o 4 3 0 82.33 94.46 2.10 o 5 3 0 51.92 67.15 2.39 o 6 3 0 48.32 55.45 6.22 o 0 4 0 42.75 43.67 1.54 o 1 4 0 239.46 253.13 4.11 o 2 4 0 43.71 42.93 4.16 o 3 4 0 0.88 2.88 2.21 o 4 4 0 44.00 51.11 2.38 o 5 4 0 33.59 31.19 1.59 o 6 4 0 13.59 13.79 2.64 o 1 5 0 77.26 78.29 2.57 o 2 5 0 3.77 4.60 1.29 o 3 5 0 5.15 8.46 1.74 o 4 5 0 76.65 86.50 2.87 o 5 5 0 102.25 116.39 4.06 o 0 6 0 33.29 33.79 3.69 o 1 6 0 79.60 84.87 6.02 o 2 6 0 50.35 53.46 4.67 o 3 6 0 10.74 15.93 5.23 o -7 0 1 137.10 137.90 5.15 o -6 0 1 23.08 29.84 1.80 o -5 0 1 123.21 138.76 3.30 o -4 0 1 312.51 408.98 7.68 o -3 0 1 268.35 340.46 4.89 o -2 0 1 758.03 844.59 13.04 o -1 0 1 1.72 3.39 0.13 o 0 0 1 533.78 213.11 7.46 o 1 0 1 32.35 38.55 0.64 o 2 0 1 2.66 2.62 0.17 o 3 0 1 1352.63 1629.70 29.80 o 4 0 1 3.65 4.93 0.43 o 5 0 1 145.13 154.92 3.17 o 6 0 1 191.72 204.58 5.49 o 7 0 1 3.77 4.03 1.16 o -7 1 1 37.16 40.75 1.67 o -6 1 1 4.07 5.79 0.69 o -5 1 1 18.38 19.52 1.65 o -4 1 1 30.09 34.53 1.05 o -3 1 1 49.62 65.82 1.03 o -2 1 1 115.51 122.94 1.99 o -1 1 1 895.27 905.87 13.82 o 0 1 1 754.63 625.11 7.77 o 1 1 1 745.80 680.26 27.76 o 2 1 1 581.01 637.53 8.75 o 3 1 1 39.15 39.74 0.88 o 4 1 1 247.78 276.23 4.01 o 5 1 1 23.47 23.61 1.29 o 6 1 1 98.03 105.43 2.13 o 7 1 1 25.12 25.25 2.06 o -7 2 1 9.65 8.03 1.33 o -6 2 1 0.59 1.00 0.85 o -5 2 1 104.44 108.65 3.32 o -4 2 1 0.10 1.07 0.51 o -3 2 1 232.61 244.20 6.37 o -2 2 1 59.03 63.46 0.86 o -1 2 1 85.59 77.32 1.35 o 0 2 1 522.02 464.47 17.07 o 1 2 1 1375.46 1370.25 32.97 o 2 2 1 273.45 312.67 6.58 o 3 2 1 202.43 216.81 3.34 o 4 2 1 407.41 416.19 6.49 o 5 2 1 55.12 53.69 1.17 o 6 2 1 3.47 2.85 0.80 o 7 2 1 77.46 85.35 4.27 o -6 3 1 64.56 75.77 4.05 o -5 3 1 223.44 240.84 6.55 o -4 3 1 473.81 470.81 9.95 o -3 3 1 30.91 26.33 1.05 o -2 3 1 139.58 151.34 2.39 o -1 3 1 269.62 280.85 3.82 o 0 3 1 64.26 66.19 1.01 o 1 3 1 489.62 506.78 6.92 o 2 3 1 28.71 30.54 0.92 o 3 3 1 268.01 272.90 5.27 o 4 3 1 174.97 190.07 3.48 o 5 3 1 115.88 120.92 2.97 o 6 3 1 9.56 13.52 2.06 o -6 4 1 80.08 80.51 3.08 o -5 4 1 16.14 12.54 1.15 o -4 4 1 73.27 77.03 2.27 o -3 4 1 12.39 14.49 0.94 o -2 4 1 202.58 208.48 4.59 o -1 4 1 185.20 190.49 2.97 o 0 4 1 56.08 58.85 2.55 o 1 4 1 252.93 250.07 6.52 o 2 4 1 21.80 26.49 3.11 o 3 4 1 11.98 11.21 0.79 o 4 4 1 26.81 28.21 1.36 o 5 4 1 31.46 34.87 1.60 o 6 4 1 98.66 99.72 3.77 o -5 5 1 11.14 14.16 3.97 o -4 5 1 10.44 10.04 1.63 o -3 5 1 31.05 28.78 1.42 o -2 5 1 19.27 20.95 1.44 o -1 5 1 24.94 31.26 1.46 o 0 5 1 90.40 96.32 3.90 o 1 5 1 82.41 89.83 4.65 o 2 5 1 72.72 66.95 3.94 o 3 5 1 24.77 24.24 1.36 o 4 5 1 7.20 8.96 2.02 o 5 5 1 3.91 10.10 1.65 o -3 6 1 49.87 57.09 2.63 o -2 6 1 68.27 81.73 6.11 o -1 6 1 32.34 33.96 1.67 o 0 6 1 35.05 40.39 2.10 o 1 6 1 8.77 7.55 1.42 o 2 6 1 58.15 59.08 2.26 o 3 6 1 1.38 4.99 1.74 o -7 0 2 2.97 1.80 1.24 o -6 0 2 421.46 447.53 12.01 o -5 0 2 217.60 237.64 5.96 o -4 0 2 463.42 541.05 11.02 o -3 0 2 27.08 22.60 0.51 o -2 0 2 405.00 427.55 7.03 o -1 0 2 1621.19 1569.37 46.91 o 0 0 2 131.91 118.13 1.89 o 1 0 2 104.27 104.20 1.67 o 2 0 2 2.69 3.94 0.21 o 3 0 2 16.04 17.24 0.47 o 4 0 2 278.63 292.31 4.50 o 5 0 2 160.97 183.74 3.86 o 6 0 2 173.15 180.56 4.72 o 7 0 2 1.46 0.00 1.16 o -7 1 2 25.65 25.30 2.27 o -6 1 2 191.47 207.83 3.65 o -5 1 2 67.57 66.62 1.39 o -4 1 2 18.36 18.23 0.49 o -3 1 2 71.96 69.99 0.89 o -2 1 2 75.01 84.54 2.14 o -1 1 2 1883.02 1778.51 42.05 o 0 1 2 1635.99 1431.00 28.65 o 1 1 2 1514.58 1395.17 29.47 o 2 1 2 120.97 128.66 2.70 o 3 1 2 62.08 68.12 1.48 o 4 1 2 230.53 268.26 3.95 o 5 1 2 99.34 108.49 2.70 o 6 1 2 56.97 59.69 1.87 o 7 1 2 118.64 121.67 4.70 o -7 2 2 9.81 8.93 1.20 o -6 2 2 14.36 15.45 1.61 o -5 2 2 24.36 27.68 0.92 o -4 2 2 84.74 89.72 1.42 o -3 2 2 66.86 58.24 0.87 o -2 2 2 259.78 263.33 3.42 o -1 2 2 47.20 53.18 0.73 o 0 2 2 40.82 39.34 0.99 o 1 2 2 104.48 113.09 1.56 o 2 2 2 531.50 589.87 8.74 o 3 2 2 35.05 34.76 0.94 o 4 2 2 126.22 128.10 2.20 o 5 2 2 211.04 231.39 3.82 o 6 2 2 0.73 0.47 0.57 o 7 2 2 11.41 11.28 1.23 o -6 3 2 252.95 286.47 10.00 o -5 3 2 10.93 15.19 1.23 o -4 3 2 87.92 91.19 1.91 o -3 3 2 63.25 60.39 1.07 o -2 3 2 190.56 194.43 4.13 o -1 3 2 138.08 134.24 1.90 o 0 3 2 346.54 352.91 7.74 o 1 3 2 13.21 13.60 1.84 o 2 3 2 55.21 53.74 1.59 o 3 3 2 97.07 97.56 1.87 o 4 3 2 261.67 269.98 5.06 o 5 3 2 49.05 51.17 1.95 o 6 3 2 51.84 55.39 2.12 o -6 4 2 13.87 15.44 1.87 o -5 4 2 1.37 0.19 1.03 o -4 4 2 0.75 1.88 0.85 o -3 4 2 382.02 427.38 7.96 o -2 4 2 140.68 134.63 2.95 o -1 4 2 85.34 91.08 2.92 o 0 4 2 54.04 52.70 1.06 o 1 4 2 0.54 3.03 1.42 o 2 4 2 162.28 158.61 3.71 o 3 4 2 30.66 30.57 1.12 o 4 4 2 30.29 28.52 2.68 o 5 4 2 20.20 20.49 1.22 o 6 4 2 56.65 60.93 2.52 o -5 5 2 33.73 35.72 3.24 o -4 5 2 7.19 9.38 1.42 o -3 5 2 11.16 10.46 1.05 o -2 5 2 3.31 3.34 0.86 o -1 5 2 305.44 330.36 10.31 o 0 5 2 166.05 184.30 4.52 o 1 5 2 4.69 5.23 1.46 o 2 5 2 13.95 14.71 0.99 o 3 5 2 35.30 35.10 1.36 o 4 5 2 55.47 55.70 2.30 o 5 5 2 80.14 87.94 4.55 o -3 6 2 16.05 16.29 2.53 o -2 6 2 84.57 95.27 2.93 o -1 6 2 2.60 5.24 1.12 o 0 6 2 17.02 14.92 1.54 o 1 6 2 4.94 4.50 1.24 o 2 6 2 40.15 46.69 6.26 o 3 6 2 9.82 9.42 1.42 o -7 0 3 82.35 82.84 3.26 o -6 0 3 5.63 4.16 0.94 o -5 0 3 0.18 0.00 0.51 o -4 0 3 0.06 0.43 0.30 o -3 0 3 0.17 1.16 0.21 o -2 0 3 1602.36 1732.48 34.52 o 0 0 3 16.79 14.66 0.26 o 1 0 3 529.92 482.77 7.93 o 2 0 3 7.81 9.26 0.26 o 3 0 3 253.33 307.49 4.72 o 4 0 3 0.35 0.43 0.34 o 5 0 3 43.17 43.57 1.29 o 6 0 3 78.36 84.99 2.44 o 7 0 3 6.51 4.89 1.33 o -7 1 3 20.28 14.66 1.33 o -6 1 3 27.66 28.94 1.01 o -5 1 3 36.18 34.51 0.89 o -4 1 3 14.95 13.27 0.56 o -3 1 3 65.30 79.84 1.00 o -2 1 3 753.11 809.97 33.27 o -1 1 3 1662.36 1612.50 27.91 o 0 1 3 1529.81 1291.62 19.68 o 1 1 3 2788.29 2770.11 108.91 o 2 1 3 88.56 100.16 1.87 o 3 1 3 358.44 439.02 4.90 o 4 1 3 196.52 212.31 3.14 o 5 1 3 217.36 231.34 7.16 o 6 1 3 71.04 73.09 2.79 o 7 1 3 0.53 1.44 1.26 o -7 2 3 6.70 5.45 1.32 o -6 2 3 25.57 23.97 1.20 o -5 2 3 256.20 265.32 4.51 o -4 2 3 126.50 126.27 1.99 o -3 2 3 144.22 142.78 2.03 o -2 2 3 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