#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212994.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_2212994_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Bolte, Michael' _publ_section_title ; 3-(4-Chlorophenyl)isocoumarin ; _journal_coeditor_code SG2143 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1667 _journal_page_last o1668 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.211 _cell_angle_beta 104.611 _cell_angle_gamma 109.701 _cell_length_a 7.0616 _cell_length_b 7.2258 _cell_length_c 13.0949 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8014 _[local]_cod_data_source_file sg2143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.55 _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 3 0 0 1.31 0.86 0.94 o 4 0 0 5558.36 5743.73 33.75 o 5 0 0 0.52 -0.13 0.91 o 6 0 0 1106.50 1129.57 17.85 o 7 0 0 0.66 -0.30 0.69 o -8 1 0 5.75 6.05 0.89 o -7 1 0 2.28 2.33 0.77 o -6 1 0 30.88 32.98 1.10 o -5 1 0 19.32 28.10 1.90 o -4 1 0 103.23 100.92 1.49 o -3 1 0 209.38 243.75 1.97 o -2 1 0 191.46 180.26 3.91 o -1 1 0 1614.62 1553.75 16.34 o 1 1 0 1723.66 1632.91 21.65 o 2 1 0 26.21 31.83 1.02 o 3 1 0 483.32 535.71 8.11 o 4 1 0 47.67 53.54 2.03 o 5 1 0 149.54 153.73 2.14 o 6 1 0 35.18 34.62 0.83 o 7 1 0 57.12 49.68 1.04 o -8 2 0 4.29 3.97 1.07 o -7 2 0 0.97 1.19 0.77 o -6 2 0 13.74 13.29 0.65 o -5 2 0 24.01 25.08 0.76 o -4 2 0 26.47 25.01 1.28 o -3 2 0 105.19 96.20 2.91 o -2 2 0 25.12 20.01 1.06 o -1 2 0 172.80 165.67 4.43 o 0 2 0 24.03 18.99 0.88 o 1 2 0 92.02 87.78 1.09 o 2 2 0 35.45 33.45 0.86 o 3 2 0 21.63 22.46 0.90 o 4 2 0 32.24 35.32 0.68 o 5 2 0 3.73 3.87 0.79 o 6 2 0 20.92 21.37 0.71 o -8 3 0 18.98 16.17 0.83 o -7 3 0 113.84 112.79 2.37 o -6 3 0 43.56 42.19 1.03 o -5 3 0 407.89 433.81 7.98 o -4 3 0 89.67 94.54 3.04 o -3 3 0 1275.90 1346.30 18.56 o -2 3 0 109.58 127.59 3.44 o -1 3 0 2183.82 2314.43 55.64 o 0 3 0 43.54 49.34 0.91 o 1 3 0 1221.89 1330.22 11.68 o 2 3 0 6.45 5.64 0.86 o 3 3 0 379.76 396.88 6.27 o 4 3 0 1.23 1.12 0.56 o 5 3 0 97.73 99.20 2.28 o 6 3 0 0.60 1.30 0.75 o -8 4 0 25.16 23.90 0.70 o -7 4 0 28.59 26.86 0.68 o -6 4 0 127.99 131.97 3.90 o -5 4 0 123.59 122.01 1.22 o -4 4 0 488.37 578.09 15.80 o -3 4 0 338.32 337.58 3.32 o -2 4 0 1069.07 1287.81 37.44 o -1 4 0 446.16 469.40 13.27 o 0 4 0 945.03 1099.68 20.38 o 1 4 0 247.47 256.21 5.32 o 2 4 0 416.17 464.77 9.64 o 3 4 0 68.71 72.46 1.70 o 4 4 0 152.58 152.85 2.86 o 5 4 0 10.30 11.77 0.77 o -8 5 0 1.14 1.62 0.59 o -7 5 0 3.44 3.14 0.55 o -6 5 0 10.29 9.04 1.13 o -5 5 0 23.28 24.91 0.74 o -4 5 0 44.35 43.18 2.15 o -3 5 0 45.81 42.50 0.94 o -2 5 0 94.75 96.39 1.64 o -1 5 0 32.45 28.89 0.71 o 0 5 0 87.43 89.72 3.24 o 1 5 0 7.56 7.85 0.67 o 2 5 0 37.80 36.00 0.83 o 3 5 0 0.17 0.69 0.89 o 4 5 0 9.87 9.31 0.80 o -8 6 0 10.16 9.23 1.23 o -7 6 0 62.92 65.40 2.06 o -6 6 0 35.55 36.89 0.82 o -5 6 0 90.27 81.14 1.11 o -4 6 0 76.28 80.09 2.17 o -3 6 0 71.12 63.92 2.71 o -2 6 0 81.42 95.77 3.44 o -1 6 0 24.59 24.32 0.75 o 0 6 0 35.77 36.54 1.17 o 1 6 0 2.64 3.97 0.63 o 2 6 0 5.16 5.36 0.86 o 3 6 0 0.00 0.77 0.77 o -7 7 0 112.98 106.96 6.16 o -6 7 0 0.52 0.31 0.73 o -5 7 0 255.93 237.99 7.31 o -4 7 0 0.67 0.32 0.66 o -3 7 0 362.99 329.99 12.81 o -2 7 0 2.71 2.09 0.71 o -1 7 0 301.55 294.38 5.96 o 0 7 0 6.78 6.46 0.68 o 1 7 0 155.55 151.52 3.12 o 2 7 0 8.67 8.77 0.80 o -6 8 0 16.54 12.05 1.09 o -5 8 0 1.88 2.14 0.85 o -4 8 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3.55 o 2 -5 1 41.43 43.77 1.01 o 3 -5 1 20.49 24.62 0.86 o 4 -5 1 44.69 41.02 0.78 o 5 -5 1 1.07 1.14 0.86 o 6 -5 1 28.26 28.93 0.75 o 7 -5 1 0.11 0.38 0.56 o 8 -5 1 12.62 12.71 0.74 o -5 -4 1 6.72 6.27 0.65 o -4 -4 1 179.11 180.62 4.51 o -3 -4 1 18.81 18.00 0.91 o -2 -4 1 421.62 445.83 3.56 o -1 -4 1 38.71 43.21 0.80 o 0 -4 1 755.91 866.34 22.94 o 1 -4 1 34.18 47.85 1.63 o 2 -4 1 679.50 768.14 47.52 o 3 -4 1 6.12 9.47 0.81 o 4 -4 1 275.04 295.82 2.97 o 5 -4 1 0.03 -0.03 0.83 o 6 -4 1 64.86 64.70 0.97 o 7 -4 1 0.07 0.33 0.51 o 8 -4 1 10.78 10.85 1.50 o -6 -3 1 2.01 1.38 0.85 o -5 -3 1 3.42 4.21 1.83 o -4 -3 1 1.08 1.63 0.68 o -3 -3 1 92.00 91.08 1.26 o -2 -3 1 0.03 0.68 0.57 o -1 -3 1 635.57 629.94 15.33 o 0 -3 1 0.08 0.41 0.74 o 1 -3 1 1584.98 1631.02 44.57 o 2 -3 1 4.37 6.96 0.73 o 3 -3 1 1167.52 1158.87 5.66 o 4 -3 1 12.45 14.20 1.10 o 5 -3 1 378.50 383.30 2.96 o 6 -3 1 12.68 11.49 0.71 o 7 -3 1 75.32 75.00 1.70 o 8 -3 1 8.94 8.60 0.88 o -7 -2 1 2.41 4.50 0.86 o -6 -2 1 51.77 47.14 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61.41 57.03 1.71 o 2 0 1 169.32 181.61 4.75 o 3 0 1 3.84 4.79 0.54 o 4 0 1 29.51 33.72 2.52 o 5 0 1 0.17 1.26 1.35 o 6 0 1 12.12 12.03 0.79 o 7 0 1 0.29 1.54 1.13 o -8 1 1 0.89 2.06 1.30 o -7 1 1 0.38 0.12 0.76 o -6 1 1 19.61 21.05 0.89 o -5 1 1 6.74 6.73 0.75 o -4 1 1 131.59 130.18 4.31 o -3 1 1 209.78 220.67 4.67 o -2 1 1 553.19 513.17 10.07 o -1 1 1 1667.99 1502.66 33.81 o 0 1 1 879.37 794.42 10.10 o 1 1 1 2040.27 1927.34 15.09 o 2 1 1 427.38 406.62 13.57 o 3 1 1 687.38 713.39 13.68 o 4 1 1 127.70 134.66 1.31 o 5 1 1 187.26 195.48 1.41 o 6 1 1 32.22 36.09 0.79 o 7 1 1 49.87 40.45 1.47 o -8 2 1 100.54 89.26 1.60 o -7 2 1 2.45 3.53 0.95 o -6 2 1 326.04 336.05 7.67 o -5 2 1 2.22 1.71 0.66 o -4 2 1 1013.92 1030.14 15.60 o -3 2 1 9.27 8.13 0.86 o -2 2 1 2396.16 2345.85 56.90 o -1 2 1 60.76 51.18 1.37 o 0 2 1 1713.61 1717.33 29.42 o 1 2 1 84.50 80.62 1.92 o 2 2 1 315.88 310.68 11.63 o 3 2 1 49.50 52.71 1.19 o 4 2 1 21.52 22.43 0.61 o 5 2 1 20.23 20.16 0.69 o 6 2 1 0.30 -0.14 0.60 o -8 3 1 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140.27 139.74 4.08 o 0 -4 2 159.02 165.44 5.85 o 1 -4 2 279.59 290.80 8.49 o 2 -4 2 59.43 65.68 2.74 o 3 -4 2 243.39 246.64 3.40 o 4 -4 2 0.73 1.00 0.70 o 5 -4 2 112.55 110.95 3.64 o 6 -4 2 8.80 9.61 0.80 o 7 -4 2 39.12 40.05 1.08 o 8 -4 2 15.44 13.71 0.73 o -6 -3 2 7.37 7.66 1.08 o -5 -3 2 1.16 0.84 0.66 o -4 -3 2 12.99 13.90 0.93 o -3 -3 2 12.12 14.42 1.04 o -2 -3 2 14.84 15.78 0.96 o -1 -3 2 37.72 41.73 1.36 o 0 -3 2 12.95 11.61 0.73 o 1 -3 2 31.50 37.63 1.06 o 2 -3 2 12.73 11.34 1.12 o 3 -3 2 4.51 8.32 0.88 o 4 -3 2 10.69 10.08 0.72 o 5 -3 2 0.05 0.70 0.68 o 6 -3 2 5.31 5.27 0.66 o 7 -3 2 0.28 0.47 0.77 o 8 -3 2 1.68 2.11 0.87 o -7 -2 2 4.35 5.81 0.69 o -6 -2 2 12.86 12.42 0.85 o -5 -2 2 16.53 18.11 1.13 o -4 -2 2 0.00 -0.03 0.65 o -3 -2 2 63.76 66.06 3.37 o -2 -2 2 44.07 38.88 0.88 o -1 -2 2 197.79 179.25 5.10 o 0 -2 2 144.03 119.01 1.75 o 1 -2 2 267.41 243.40 3.84 o 2 -2 2 72.18 66.01 2.24 o 3 -2 2 122.20 120.45 1.30 o 4 -2 2 10.64 11.56 1.14 o 5 -2 2 33.11 33.06 1.22 o 6 -2 2 1.50 2.42 0.73 o 7 -2 2 5.13 6.23 0.79 o 8 -2 2 0.29 1.50 1.06 o -7 -1 2 5.92 20.57 3.97 o -6 -1 2 29.55 31.63 1.25 o -5 -1 2 4.30 1.45 1.74 o -4 -1 2 145.76 152.92 3.19 o -3 -1 2 159.31 149.70 10.05 o -2 -1 2 550.40 532.28 8.39 o -1 -1 2 881.87 799.10 26.23 o 0 -1 2 758.21 717.36 10.77 o 1 -1 2 891.60 852.74 23.58 o 2 -1 2 206.36 202.43 3.70 o 3 -1 2 213.28 192.11 5.80 o 4 -1 2 13.37 15.60 1.32 o 5 -1 2 24.28 22.61 0.74 o 6 -1 2 0.04 0.59 0.75 o 7 -1 2 0.13 -0.74 1.13 o -8 0 2 5.43 3.78 0.75 o -7 0 2 14.00 14.35 0.83 o -6 0 2 21.39 21.92 0.73 o -5 0 2 64.35 71.24 1.29 o -4 0 2 61.25 74.53 1.81 o -3 0 2 214.02 228.42 4.08 o -2 0 2 173.04 181.29 7.63 o -1 0 2 373.97 343.21 12.31 o 1 0 2 273.96 256.12 6.19 o 2 0 2 58.38 47.02 0.85 o 3 0 2 91.73 86.60 2.40 o 4 0 2 74.83 68.64 1.10 o 5 0 2 20.32 20.28 0.97 o 6 0 2 27.72 27.26 0.93 o 7 0 2 4.49 4.69 0.71 o -8 1 2 4.86 4.02 0.72 o -7 1 2 23.82 24.43 1.09 o -6 1 2 32.73 34.57 1.10 o -5 1 2 38.96 39.79 1.48 o -4 1 2 174.85 172.85 2.07 o -3 1 2 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