#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220737.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_2220737_Fobs loop_ _publ_author_name 'Gao, Zhi-Qiang' _publ_section_title ; 1,2,3,6,7,8-Hexahydrocinnolino[5,4,3-cde]cinnoline ; _journal_coeditor_code CI2750 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o239 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.314 _cell_angle_gamma 90.000 _cell_length_a 9.6975 _cell_length_b 5.8751 _cell_length_c 10.0226 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ci2750Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041221d in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 73.38 _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+1/2' '-x, -y, -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 0 787.53 802.90 6.11 o 3 0 0 34.02 38.63 1.11 o 4 0 0 43.78 43.22 1.62 o 5 0 0 70.66 67.60 1.87 o 6 0 0 2.65 2.57 0.68 o 7 0 0 571.36 614.05 11.73 o 8 0 0 147.61 154.51 6.08 o 9 0 0 8.21 15.34 2.91 o 10 0 0 1.48 4.44 2.09 o 1 1 0 9.07 4.96 0.38 o 2 1 0 403.21 398.78 3.22 o 3 1 0 179.78 192.99 2.10 o 4 1 0 195.32 222.13 2.05 o 5 1 0 53.70 53.94 0.96 o 6 1 0 1.33 0.45 0.61 o 7 1 0 99.87 101.07 2.53 o 8 1 0 31.91 33.43 2.31 o 9 1 0 7.88 8.76 1.66 o 10 1 0 0.34 -0.66 1.34 o 0 2 0 798.05 785.51 9.11 o 1 2 0 193.39 176.40 2.58 o 2 2 0 106.97 112.17 1.81 o 3 2 0 49.26 49.29 1.28 o 4 2 0 33.64 33.45 1.44 o 5 2 0 21.14 19.47 0.95 o 6 2 0 0.00 0.13 0.49 o 7 2 0 0.81 0.57 0.65 o 8 2 0 0.77 0.57 0.88 o 9 2 0 2.02 2.73 1.35 o 1 3 0 81.87 89.50 1.74 o 2 3 0 20.14 18.18 0.91 o 3 3 0 15.11 14.08 1.00 o 4 3 0 21.53 22.16 1.36 o 5 3 0 9.83 11.13 0.98 o 6 3 0 6.76 7.04 0.92 o 7 3 0 38.99 36.54 1.56 o 8 3 0 0.15 -0.77 0.77 o 9 3 0 0.04 -0.45 1.01 o 0 4 0 327.94 326.01 5.13 o 1 4 0 0.00 -0.35 0.35 o 2 4 0 6.34 6.75 0.79 o 3 4 0 99.11 102.86 2.18 o 4 4 0 3.65 4.00 0.74 o 5 4 0 2.01 2.00 0.72 o 6 4 0 4.62 4.28 0.95 o 7 4 0 25.83 30.77 2.83 o 8 4 0 1.59 -0.63 1.00 o 1 5 0 0.75 0.56 0.72 o 2 5 0 7.80 6.73 1.12 o 3 5 0 206.41 208.12 8.45 o 4 5 0 208.30 218.80 7.93 o 5 5 0 8.97 5.39 1.61 o 6 5 0 0.04 -0.01 0.90 o 7 5 0 1.31 1.86 1.14 o 0 6 0 4.93 4.76 2.24 o 1 6 0 0.00 0.34 1.42 o 2 6 0 7.40 7.94 1.73 o 3 6 0 0.00 0.46 1.15 o 4 6 0 17.81 26.11 5.60 o 5 6 0 10.97 12.24 1.98 o -10 1 1 2.54 3.71 1.39 o -9 1 1 1.66 0.85 1.11 o -8 1 1 16.33 17.30 1.86 o -7 1 1 40.92 47.00 1.74 o -6 1 1 14.58 16.52 1.05 o -5 1 1 13.29 15.61 0.94 o -4 1 1 157.69 174.85 2.46 o -3 1 1 32.18 32.88 0.92 o -2 1 1 69.34 73.08 1.20 o -1 1 1 210.55 201.57 1.58 o 0 1 1 1507.51 1511.00 14.99 o 1 1 1 80.08 71.78 0.82 o 2 1 1 37.48 39.70 0.68 o 3 1 1 468.61 498.03 3.87 o 4 1 1 53.03 62.27 1.41 o 5 1 1 23.82 21.33 1.06 o 6 1 1 2.68 1.88 0.95 o 7 1 1 95.68 96.43 2.59 o 8 1 1 4.77 3.27 1.31 o 9 1 1 0.00 0.23 1.20 o -10 2 1 4.51 4.48 1.52 o -9 2 1 2.48 3.51 1.37 o -8 2 1 2.46 2.19 0.81 o -7 2 1 2.82 2.62 0.69 o -6 2 1 0.09 -0.44 0.44 o -5 2 1 110.15 117.51 2.35 o -4 2 1 539.58 617.19 5.47 o -3 2 1 506.12 533.75 3.92 o -2 2 1 7.26 8.33 0.51 o -1 2 1 723.64 735.00 21.75 o 0 2 1 174.87 188.49 1.78 o 1 2 1 0.17 0.02 0.23 o 2 2 1 65.96 68.21 1.24 o 3 2 1 122.76 131.83 2.15 o 4 2 1 83.86 94.66 1.79 o 5 2 1 4.19 3.66 0.88 o 6 2 1 13.41 13.01 1.07 o 7 2 1 17.73 17.13 1.51 o 8 2 1 0.27 -0.89 1.06 o 9 2 1 0.12 0.29 1.34 o -9 3 1 0.03 -0.48 0.78 o -8 3 1 46.54 39.65 1.73 o -7 3 1 62.90 59.80 1.90 o -6 3 1 0.70 0.67 0.56 o 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68.83 62.22 2.32 o 4 5 1 0.48 0.34 0.81 o 5 5 1 2.78 3.01 1.66 o 6 5 1 0.01 -0.50 1.24 o -5 6 1 0.69 -0.62 1.24 o -4 6 1 9.65 8.65 1.87 o -3 6 1 34.81 34.75 6.46 o -2 6 1 23.54 25.88 5.15 o -1 6 1 1.68 0.10 1.10 o 0 6 1 0.05 -0.68 1.01 o 1 6 1 0.14 0.64 0.97 o 2 6 1 0.24 1.03 1.17 o 3 6 1 1.75 1.49 2.43 o 4 6 1 3.13 2.76 1.65 o -11 0 2 0.76 1.62 1.77 o -10 0 2 1.27 1.20 1.64 o -9 0 2 5.59 3.32 1.69 o -8 0 2 463.09 453.48 9.86 o -7 0 2 246.46 245.04 6.57 o -6 0 2 163.36 161.67 4.81 o -5 0 2 11.33 12.72 1.16 o -4 0 2 40.67 39.41 1.35 o -3 0 2 663.73 667.41 4.78 o -2 0 2 332.84 305.57 2.52 o -1 0 2 1418.07 1394.59 7.14 o 0 0 2 3160.73 3030.53 36.95 o 1 0 2 1257.99 1294.16 9.32 o 2 0 2 54.81 62.97 1.56 o 3 0 2 573.18 615.55 6.23 o 4 0 2 27.96 22.83 1.18 o 5 0 2 4.24 3.25 0.77 o 6 0 2 10.15 10.78 2.15 o 7 0 2 9.81 10.01 2.42 o 8 0 2 18.40 30.66 3.91 o 9 0 2 2.28 2.15 2.15 o -10 1 2 7.71 7.26 1.70 o -9 1 2 1.06 1.07 1.10 o -8 1 2 102.21 107.71 4.36 o -7 1 2 61.91 56.78 1.84 o -6 1 2 5.69 5.64 0.77 o -5 1 2 227.88 259.55 3.68 o -4 1 2 647.90 707.79 5.79 o -3 1 2 162.44 150.70 1.57 o -2 1 2 73.73 69.66 0.97 o -1 1 2 5384.51 4829.11 38.33 o 0 1 2 4094.68 3855.63 68.41 o 1 1 2 296.18 282.90 1.99 o 2 1 2 74.62 78.08 1.31 o 3 1 2 591.70 649.26 4.59 o 4 1 2 6.74 8.09 0.67 o 5 1 2 34.96 37.79 1.48 o 6 1 2 46.46 47.95 1.79 o 7 1 2 72.66 75.61 3.13 o 8 1 2 3.09 3.68 2.29 o 9 1 2 0.06 -0.39 1.39 o -10 2 2 0.97 0.58 1.21 o -9 2 2 1.63 0.50 0.83 o -8 2 2 4.00 4.88 1.38 o -7 2 2 0.23 -0.04 0.60 o -6 2 2 1.18 0.51 0.52 o -5 2 2 0.78 0.67 0.45 o -4 2 2 17.54 16.86 0.84 o -3 2 2 9.04 9.67 0.61 o -2 2 2 12.53 11.14 0.51 o -1 2 2 146.88 165.78 3.39 o 0 2 2 261.07 271.52 9.22 o 1 2 2 144.03 135.36 1.44 o 2 2 2 0.43 0.17 0.24 o 3 2 2 83.39 80.17 1.29 o 4 2 2 6.21 6.05 0.72 o 5 2 2 1.05 0.34 0.49 o 6 2 2 44.91 42.71 1.82 o 7 2 2 83.66 77.78 2.56 o 8 2 2 12.16 11.90 2.60 o -9 3 2 1.30 0.92 0.90 o -8 3 2 6.80 6.76 1.10 o -7 3 2 3.20 1.99 0.83 o -6 3 2 0.84 -0.53 0.53 o -5 3 2 0.00 -0.46 0.49 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0 4 179.93 177.24 2.82 o 0 0 4 395.07 393.64 4.61 o 1 0 4 189.07 181.69 4.25 o 2 0 4 893.57 962.48 12.47 o 3 0 4 418.28 452.39 5.92 o 4 0 4 3.81 2.63 0.84 o 5 0 4 11.12 11.27 3.82 o 6 0 4 0.72 -0.68 1.42 o 7 0 4 0.98 2.18 2.09 o -11 1 4 0.88 0.53 1.71 o -10 1 4 2.00 1.85 1.12 o -9 1 4 49.11 45.89 1.92 o -8 1 4 103.13 96.77 2.72 o -7 1 4 0.30 0.16 0.55 o -6 1 4 3.36 2.49 0.49 o -5 1 4 69.01 75.87 2.00 o -4 1 4 108.13 105.98 1.53 o -3 1 4 23.11 20.49 0.63 o -2 1 4 14.91 12.88 0.54 o -1 1 4 245.43 245.13 3.29 o 0 1 4 107.11 97.12 1.50 o 1 1 4 20.86 18.48 0.73 o 2 1 4 42.58 40.97 1.15 o 3 1 4 0.05 -0.08 0.39 o 4 1 4 5.65 6.01 0.97 o 5 1 4 11.68 11.97 1.30 o 6 1 4 2.27 0.44 1.49 o 7 1 4 9.37 13.65 2.14 o -10 2 4 0.19 -0.03 0.84 o -9 2 4 17.52 17.53 1.66 o -8 2 4 93.85 92.01 3.50 o -7 2 4 43.66 44.31 1.68 o -6 2 4 16.24 18.18 2.19 o -5 2 4 79.23 81.83 1.53 o -4 2 4 21.87 22.68 0.80 o -3 2 4 25.72 24.98 0.73 o -2 2 4 258.76 277.94 3.60 o -1 2 4 1477.46 1571.08 10.79 o 0 2 4 395.39 398.85 3.28 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