#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231223.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_2231223_Fobs loop_ _publ_author_name 'Shukla, Deepak' 'Rajeswaran, Manju' _publ_section_title ; 1-Phenylisatin ; _journal_coeditor_code LX2190 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2034 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9677 _cell_length_b 13.3259 _cell_length_c 20.3397 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7714 _[local]_cod_data_source_file lx2190Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PHISAT1 IN P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 0 128.13 116.72 7.77 o 4 0 0 10.88 10.04 3.01 o 1 1 0 308.07 305.01 5.28 o 2 1 0 3.64 3.35 0.80 o 3 1 0 0.01 1.97 2.65 o 4 1 0 0.36 3.08 2.67 o 5 1 0 0.52 5.51 3.57 o 2 2 0 620.42 613.41 20.71 o 3 2 0 69.72 70.51 2.81 o 4 2 0 0.24 3.53 2.00 o 5 2 0 0.02 1.10 3.77 o 1 3 0 520.47 529.69 6.23 o 2 3 0 45.17 44.77 1.12 o 3 3 0 66.89 63.21 1.97 o 4 3 0 0.29 1.80 2.19 o 5 3 0 0.11 -3.55 3.68 o 0 4 0 131.87 138.31 6.59 o 1 4 0 1637.72 1689.03 19.34 o 2 4 0 653.63 627.06 21.49 o 3 4 0 14.82 15.50 1.19 o 4 4 0 0.06 -0.16 1.12 o 5 4 0 0.47 -0.78 3.94 o 1 5 0 160.97 152.15 2.16 o 2 5 0 158.72 151.10 4.60 o 3 5 0 208.53 208.86 4.01 o 4 5 0 12.67 13.51 2.44 o 0 6 0 496.49 517.47 11.37 o 1 6 0 4.08 8.46 0.89 o 2 6 0 137.71 134.59 2.94 o 3 6 0 368.78 374.55 4.71 o 4 6 0 0.03 -0.63 1.58 o 1 7 0 124.46 117.88 1.77 o 2 7 0 19.29 17.91 1.06 o 3 7 0 1.83 1.75 1.07 o 4 7 0 21.90 19.85 2.14 o 0 8 0 73.74 81.26 2.80 o 1 8 0 307.64 286.65 3.51 o 2 8 0 177.05 176.37 3.59 o 3 8 0 113.64 117.54 2.49 o 4 8 0 50.21 43.53 2.51 o 1 9 0 13.63 16.03 1.60 o 2 9 0 301.40 301.66 5.83 o 3 9 0 7.43 7.84 4.24 o 4 9 0 0.02 0.39 4.54 o 0 10 0 125.80 133.68 3.46 o 1 10 0 1.86 2.06 0.82 o 2 10 0 391.45 381.08 10.64 o 3 10 0 2.26 0.40 1.23 o 4 10 0 2.01 5.02 2.81 o 1 11 0 191.05 197.56 3.20 o 2 11 0 19.24 18.16 1.41 o 3 11 0 15.08 19.18 1.93 o 0 12 0 32.10 33.50 1.82 o 1 12 0 131.67 125.41 2.86 o 2 12 0 19.71 18.47 1.58 o 3 12 0 8.06 5.27 1.88 o 1 13 0 6.42 2.35 1.29 o 2 13 0 18.45 17.62 1.56 o 3 13 0 3.47 6.11 1.96 o 0 14 0 193.60 203.62 10.25 o 1 14 0 7.73 8.47 1.79 o 2 14 0 1.09 3.97 1.34 o 3 14 0 7.15 9.41 9.23 o 1 15 0 3.82 3.77 1.85 o 2 15 0 0.01 -0.82 2.67 o 0 16 0 0.01 0.78 2.51 o 1 16 0 33.90 37.49 4.93 o 2 0 1 303.96 289.51 5.70 o 3 0 1 28.04 26.68 1.98 o 4 0 1 46.26 46.83 3.07 o 5 0 1 0.87 4.09 4.92 o 1 1 1 6225.74 5097.33 600.92 o 2 1 1 377.63 382.08 6.85 o 3 1 1 36.84 35.89 1.15 o 4 1 1 3.93 5.95 1.93 o 5 1 1 0.36 -0.19 3.02 o 1 2 1 1719.80 1661.96 13.88 o 2 2 1 497.05 492.31 8.21 o 3 2 1 80.52 79.94 1.54 o 4 2 1 6.10 9.69 1.55 o 5 2 1 5.92 8.78 2.75 o 0 3 1 239.12 205.17 60.95 o 1 3 1 430.33 430.40 3.61 o 2 3 1 2445.51 2510.07 39.76 o 3 3 1 11.45 11.38 0.83 o 4 3 1 1.42 1.83 0.64 o 5 3 1 5.88 8.19 2.83 o 0 4 1 891.55 845.52 9.51 o 1 4 1 929.84 958.75 7.43 o 2 4 1 343.89 367.58 4.37 o 3 4 1 27.46 24.93 0.94 o 4 4 1 11.66 12.36 1.73 o 5 4 1 2.24 -4.87 4.87 o 0 5 1 607.71 611.29 7.25 o 1 5 1 477.30 497.70 4.37 o 2 5 1 320.63 323.46 4.35 o 3 5 1 291.80 281.19 3.65 o 4 5 1 2.46 4.43 1.34 o 0 6 1 1058.02 1137.30 14.31 o 1 6 1 222.64 219.36 2.84 o 2 6 1 15.46 17.18 0.88 o 3 6 1 13.71 12.65 0.64 o 4 6 1 56.53 59.56 1.74 o 0 7 1 1016.48 1058.91 10.57 o 1 7 1 64.75 62.33 0.86 o 2 7 1 11.46 11.89 0.71 o 3 7 1 44.29 39.52 1.02 o 4 7 1 55.93 60.49 3.02 o 0 8 1 4.23 2.12 0.70 o 1 8 1 117.73 110.81 1.38 o 2 8 1 20.78 21.71 0.80 o 3 8 1 69.12 70.67 1.47 o 4 8 1 7.47 4.08 2.86 o 0 9 1 15.81 15.29 1.30 o 1 9 1 311.80 314.99 2.60 o 2 9 1 16.01 18.09 1.05 o 3 9 1 10.82 12.57 1.13 o 4 9 1 9.65 7.32 2.36 o 0 10 1 172.59 167.24 2.48 o 1 10 1 0.81 1.40 0.61 o 2 10 1 9.74 7.61 0.84 o 3 10 1 16.11 15.10 1.16 o 4 10 1 3.05 2.88 2.75 o 0 11 1 13.21 11.49 1.03 o 1 11 1 76.60 66.03 1.68 o 2 11 1 21.42 20.84 1.00 o 3 11 1 1.51 1.99 1.22 o 0 12 1 28.97 29.25 1.61 o 1 12 1 16.80 16.87 0.89 o 2 12 1 4.72 4.22 0.87 o 3 12 1 1.61 2.09 1.95 o 0 13 1 51.71 49.27 1.52 o 1 13 1 40.45 40.37 1.08 o 2 13 1 0.75 -0.19 1.45 o 3 13 1 2.23 -0.30 1.48 o 0 14 1 0.54 3.33 1.57 o 1 14 1 3.73 5.56 1.65 o 2 14 1 10.55 12.83 1.35 o 3 14 1 2.05 9.41 5.99 o 0 15 1 13.05 15.70 3.05 o 1 15 1 24.97 29.00 2.18 o 2 15 1 10.76 17.81 1.87 o 0 16 1 0.00 5.08 3.27 o 1 16 1 7.54 10.68 2.32 o 0 17 1 0.49 -0.65 2.46 o 1 0 2 60.75 62.91 1.26 o 2 0 2 104.77 103.77 2.39 o 3 0 2 106.62 104.09 3.08 o 4 0 2 6.24 16.17 7.52 o 5 0 2 7.78 9.42 3.89 o 1 1 2 1309.86 1215.78 34.94 o 2 1 2 36.91 38.23 0.74 o 3 1 2 6.52 5.14 1.46 o 4 1 2 0.37 -0.11 2.17 o 5 1 2 2.11 1.06 3.08 o 1 2 2 7618.02 7830.97 62.26 o 2 2 2 24.97 26.86 0.63 o 3 2 2 56.07 54.17 1.26 o 4 2 2 13.93 15.55 1.56 o 5 2 2 0.46 0.06 3.30 o 0 3 2 2285.06 2195.50 74.16 o 1 3 2 567.73 535.75 4.47 o 2 3 2 215.12 225.47 2.38 o 3 3 2 23.42 23.09 1.27 o 4 3 2 5.42 5.54 1.97 o 5 3 2 0.77 2.52 2.60 o 0 4 2 23.94 20.52 0.53 o 1 4 2 197.41 197.49 1.87 o 2 4 2 1119.96 1133.20 17.20 o 3 4 2 48.78 47.36 1.12 o 4 4 2 8.19 5.65 1.21 o 0 5 2 254.59 275.13 2.83 o 1 5 2 27.42 29.45 0.53 o 2 5 2 34.84 30.91 1.11 o 3 5 2 113.90 108.59 1.74 o 4 5 2 1.89 0.02 1.53 o 0 6 2 6.61 6.82 0.48 o 1 6 2 144.48 150.47 1.89 o 2 6 2 27.69 27.70 0.80 o 3 6 2 51.12 48.24 0.94 o 4 6 2 6.56 7.46 1.12 o 0 7 2 114.66 121.53 3.12 o 1 7 2 310.93 328.20 2.75 o 2 7 2 98.28 95.95 2.17 o 3 7 2 29.05 26.77 0.84 o 4 7 2 21.29 20.33 2.16 o 0 8 2 65.38 69.82 1.30 o 1 8 2 24.87 24.33 0.80 o 2 8 2 18.86 18.09 0.86 o 3 8 2 58.79 59.96 1.38 o 4 8 2 8.61 8.46 1.59 o 0 9 2 65.62 76.80 1.40 o 1 9 2 17.83 18.18 0.76 o 2 9 2 50.70 49.91 1.08 o 3 9 2 9.36 7.97 1.09 o 4 9 2 1.77 3.67 1.93 o 0 10 2 83.52 84.61 2.37 o 1 10 2 3.85 3.68 0.60 o 2 10 2 70.33 66.18 1.11 o 3 10 2 4.35 5.61 0.99 o 4 10 2 1.84 3.63 2.26 o 0 11 2 0.00 0.44 0.88 o 1 11 2 41.26 40.43 0.96 o 2 11 2 5.23 4.85 0.83 o 3 11 2 2.59 3.17 1.72 o 0 12 2 53.34 50.22 1.47 o 1 12 2 51.55 47.18 0.98 o 2 12 2 4.85 4.92 0.85 o 3 12 2 13.93 16.99 1.37 o 0 13 2 14.07 11.80 1.52 o 1 13 2 16.66 13.31 0.94 o 2 13 2 7.46 8.22 1.10 o 3 13 2 2.08 -0.81 1.64 o 0 14 2 14.91 13.74 1.42 o 1 14 2 15.46 17.17 1.07 o 2 14 2 1.34 2.01 1.42 o 0 15 2 4.16 3.72 1.55 o 1 15 2 4.20 4.73 1.37 o 2 15 2 0.36 -1.53 1.53 o 0 16 2 0.10 -1.65 1.65 o 1 16 2 14.17 17.88 2.46 o 0 17 2 3.68 0.47 2.98 o 1 0 3 3120.40 2907.96 52.21 o 2 0 3 239.21 228.06 3.38 o 3 0 3 14.85 15.00 1.22 o 4 0 3 50.69 50.18 3.38 o 5 0 3 0.68 -1.52 4.26 o 1 1 3 530.33 532.91 4.66 o 2 1 3 73.74 70.51 1.53 o 3 1 3 15.83 15.84 0.76 o 4 1 3 0.42 -0.38 1.74 o 5 1 3 0.01 -0.92 2.69 o 0 2 3 2367.28 2253.14 74.19 o 1 2 3 1186.88 1155.39 10.60 o 2 2 3 259.96 252.70 3.70 o 3 2 3 86.59 85.05 2.02 o 4 2 3 2.60 2.20 1.00 o 5 2 3 0.81 0.72 2.53 o 0 3 3 79.61 78.08 2.15 o 1 3 3 580.27 581.74 7.67 o 2 3 3 616.80 621.48 7.03 o 3 3 3 18.58 18.80 0.74 o 4 3 3 0.00 -2.01 2.01 o 5 3 3 1.71 1.47 2.53 o 0 4 3 336.73 324.63 4.31 o 1 4 3 118.81 118.25 1.22 o 2 4 3 114.35 111.30 1.36 o 3 4 3 14.49 15.20 0.79 o 4 4 3 9.70 10.56 2.11 o 0 5 3 424.27 422.19 4.28 o 1 5 3 145.01 148.29 1.47 o 2 5 3 259.39 275.78 3.33 o 3 5 3 71.42 68.00 1.39 o 4 5 3 12.42 11.91 1.09 o 0 6 3 74.26 83.38 1.15 o 1 6 3 184.66 189.11 2.18 o 2 6 3 51.11 48.98 0.96 o 3 6 3 8.43 7.12 0.82 o 4 6 3 4.05 4.43 1.40 o 0 7 3 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o 2 0 5 21.14 23.48 1.13 o 3 0 5 1.02 0.59 1.18 o 4 0 5 0.86 -0.58 2.10 o 5 0 5 0.03 1.73 6.14 o 0 1 5 6.96 16.70 3.49 o 1 1 5 43.45 38.12 0.55 o 2 1 5 5.87 5.93 0.42 o 3 1 5 52.73 53.31 1.32 o 4 1 5 6.59 6.98 1.77 o 5 1 5 0.05 -0.82 5.87 o 0 2 5 3.22 8.64 1.95 o 1 2 5 37.35 37.81 0.61 o 2 2 5 120.31 120.49 1.40 o 3 2 5 46.30 44.23 1.28 o 4 2 5 1.19 2.51 1.37 o 5 2 5 1.15 5.87 2.78 o 0 3 5 1.93 0.83 0.54 o 1 3 5 129.53 139.46 1.69 o 2 3 5 104.43 103.16 1.24 o 3 3 5 17.47 17.77 0.90 o 4 3 5 4.83 8.32 2.17 o 0 4 5 321.95 295.88 3.40 o 1 4 5 49.11 49.27 0.71 o 2 4 5 83.84 83.26 1.08 o 3 4 5 47.25 44.73 1.43 o 4 4 5 11.80 10.53 1.45 o 0 5 5 722.03 760.53 8.05 o 1 5 5 177.72 176.54 1.76 o 2 5 5 3.46 4.62 0.58 o 3 5 5 4.37 4.77 0.63 o 4 5 5 32.47 36.01 2.79 o 0 6 5 371.37 374.16 4.17 o 1 6 5 82.41 87.10 1.08 o 2 6 5 9.93 9.74 0.64 o 3 6 5 51.50 53.32 1.20 o 4 6 5 0.13 0.04 1.34 o 0 7 5 114.60 121.16 2.34 o 1 7 5 68.27 69.41 0.86 o 2 7 5 87.16 86.38 1.24 o 3 7 5 52.91 53.10 1.13 o 4 7 5 5.09 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