#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012482.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_2012482_Fobs loop_ _publ_author_name 'Nesterov, Vladimir N.' 'Montoya, Nicole G.' 'Antipin, Mikhail Yu.' 'Sanghadasa, Mohan' 'Clark, Ronald D.' 'Timofeeva, Tatiana V.' _publ_section_title ; Three polar derivatives of N-ethylcarbazole: materials for optical applications ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o72 _journal_page_last o75 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.820 _cell_angle_beta 76.820 _cell_angle_gamma 63.760 _cell_length_a 8.4370 _cell_length_b 8.7500 _cell_length_c 12.3000 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file bm1472IIIbsup3.hkl _[local]_cod_data_source_block IIIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' vlad in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.58 _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 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577.17 525.71 3.95 o 4 2 0 2.09 0.97 0.29 o 5 2 0 20.23 21.32 0.60 o 6 2 0 4.97 4.69 0.50 o 7 2 0 5.21 5.47 0.59 o 8 2 0 26.91 28.05 1.07 o 9 2 0 10.17 10.88 0.92 o -7 3 0 2.43 3.85 0.77 o -6 3 0 9.98 13.26 0.87 o -5 3 0 15.74 17.58 0.82 o -4 3 0 46.41 42.52 1.27 o -3 3 0 59.85 75.74 2.21 o -2 3 0 23.21 23.82 0.76 o -1 3 0 53.15 43.10 1.18 o 0 3 0 1035.14 1014.86 3.89 o 1 3 0 519.72 528.87 3.81 o 2 3 0 235.86 228.56 2.62 o 3 3 0 221.98 212.97 2.70 o 4 3 0 32.36 26.78 0.82 o 5 3 0 20.52 21.25 0.68 o 6 3 0 2.39 2.99 0.48 o 7 3 0 10.33 11.87 0.67 o 8 3 0 2.70 -0.09 1.26 o 9 3 0 29.03 26.50 1.13 o -6 4 0 0.08 2.08 1.42 o -5 4 0 7.83 7.18 0.79 o -4 4 0 71.15 67.36 2.04 o -3 4 0 41.56 41.65 1.26 o -2 4 0 0.10 -0.44 0.77 o -1 4 0 502.70 511.00 4.98 o 0 4 0 275.74 295.90 7.53 o 1 4 0 50.82 35.92 1.08 o 2 4 0 55.24 50.07 1.46 o 3 4 0 2.28 1.51 0.26 o 4 4 0 93.63 85.95 2.12 o 5 4 0 202.63 194.78 3.31 o 6 4 0 3.52 3.52 0.49 o 7 4 0 13.12 11.95 0.69 o 8 4 0 1.73 4.15 0.60 o 9 4 0 0.02 -0.51 1.43 o 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50.18 1.41 o 8 7 0 54.18 52.64 1.57 o 9 7 0 3.88 8.14 0.78 o -2 8 0 6.61 7.73 0.80 o -1 8 0 0.25 0.51 1.27 o 0 8 0 1.12 1.63 0.55 o 1 8 0 168.56 153.44 4.06 o 2 8 0 0.23 -1.36 1.36 o 3 8 0 50.83 49.21 1.45 o 4 8 0 0.05 0.75 0.94 o 5 8 0 14.19 14.54 0.80 o 6 8 0 1.56 1.23 0.60 o 7 8 0 4.95 5.10 0.73 o 8 8 0 1.59 1.14 1.36 o 0 9 0 9.18 8.23 1.15 o 1 9 0 0.46 0.52 1.21 o 2 9 0 13.08 13.28 0.85 o 3 9 0 4.01 4.98 0.70 o 4 9 0 15.94 14.74 0.90 o 5 9 0 0.11 -0.69 1.34 o 6 9 0 11.42 12.45 0.87 o 7 9 0 0.05 0.64 1.39 o 3 10 0 21.52 23.05 1.14 o 4 10 0 17.45 15.36 1.09 o 5 10 0 0.18 1.47 1.30 o -5 -10 1 13.71 16.07 1.09 o -4 -10 1 11.08 12.72 1.02 o -3 -10 1 1.29 0.46 1.48 o -7 -9 1 0.39 0.33 1.56 o -6 -9 1 3.19 2.08 1.58 o -5 -9 1 32.27 32.66 1.23 o -4 -9 1 63.86 65.77 1.99 o -3 -9 1 7.81 7.06 0.77 o -2 -9 1 2.81 1.81 1.28 o -1 -9 1 10.94 16.54 0.95 o 0 -9 1 3.32 1.16 1.06 o -8 -8 1 3.64 3.95 0.78 o -7 -8 1 2.74 3.88 0.68 o -6 -8 1 3.12 4.05 0.67 o -5 -8 1 91.69 92.98 2.85 o -4 -8 1 4.34 3.88 0.70 o -3 -8 1 270.99 270.52 5.20 o -2 -8 1 0.01 1.45 1.23 o -1 -8 1 14.75 12.25 0.76 o 0 -8 1 4.95 4.78 0.47 o 1 -8 1 0.00 -1.40 1.40 o 2 -8 1 0.27 -0.45 1.48 o -9 -7 1 18.06 16.88 1.10 o -8 -7 1 17.37 14.75 0.93 o -7 -7 1 11.06 10.29 0.82 o -6 -7 1 5.16 5.08 0.66 o -5 -7 1 3.77 3.88 0.58 o -4 -7 1 14.80 14.05 0.68 o -3 -7 1 227.23 227.12 4.26 o -2 -7 1 45.03 44.56 1.31 o -1 -7 1 7.58 10.87 0.65 o 0 -7 1 12.78 12.21 0.62 o 1 -7 1 72.62 72.43 2.19 o 2 -7 1 4.54 4.66 0.67 o 3 -7 1 0.01 -0.21 1.46 o -9 -6 1 15.23 15.65 1.02 o -8 -6 1 15.45 11.46 0.80 o -7 -6 1 5.27 4.23 0.67 o -6 -6 1 15.75 14.67 0.72 o -5 -6 1 282.49 283.60 4.61 o -4 -6 1 41.58 35.41 1.02 o -3 -6 1 40.74 39.66 1.23 o -2 -6 1 31.47 32.58 0.90 o -1 -6 1 81.84 85.44 2.46 o 0 -6 1 47.88 45.51 1.41 o 1 -6 1 38.68 36.45 0.98 o 2 -6 1 38.54 40.55 1.11 o 3 -6 1 20.67 23.76 0.99 o 4 -6 1 0.72 0.63 1.40 o -9 -5 1 2.98 3.65 0.78 o -8 -5 1 0.87 -1.27 1.27 o -7 -5 1 55.70 57.01 1.69 o -6 -5 1 1.46 0.89 1.01 o -5 -5 1 190.41 181.38 3.50 o -4 -5 1 0.73 0.49 0.87 o -3 -5 1 235.90 232.64 3.52 o -2 -5 1 1.20 0.05 0.65 o -1 -5 1 638.16 654.62 5.78 o 0 -5 1 41.58 41.42 0.88 o 1 -5 1 71.75 65.02 1.90 o 2 -5 1 47.61 44.73 1.33 o 3 -5 1 2.38 2.52 0.57 o 4 -5 1 11.49 11.90 0.84 o 5 -5 1 5.14 4.87 0.80 o -9 -4 1 0.30 0.66 0.69 o -8 -4 1 0.01 0.43 1.12 o -7 -4 1 36.37 36.07 1.11 o -6 -4 1 0.01 0.51 0.92 o -5 -4 1 60.00 52.26 1.65 o -4 -4 1 8.08 8.82 0.44 o -3 -4 1 94.41 94.08 2.10 o -2 -4 1 894.10 956.70 6.14 o -1 -4 1 161.69 186.22 2.75 o 0 -4 1 0.42 0.17 0.25 o 1 -4 1 203.85 222.62 3.36 o 2 -4 1 23.90 25.84 0.80 o 3 -4 1 54.24 56.17 1.71 o 4 -4 1 15.70 16.42 0.77 o 5 -4 1 66.54 74.48 2.12 o 6 -4 1 0.31 0.00 1.48 o -9 -3 1 0.20 -0.64 1.54 o -8 -3 1 1.03 2.92 0.67 o -7 -3 1 11.84 10.35 0.65 o -6 -3 1 31.99 37.88 1.15 o -5 -3 1 217.29 198.22 3.35 o -4 -3 1 238.38 213.06 3.07 o -3 -3 1 218.65 188.72 2.63 o -2 -3 1 109.14 121.81 2.00 o -1 -3 1 43.92 47.59 1.24 o 0 -3 1 719.41 728.34 6.33 o 2 -3 1 88.22 110.82 2.40 o 3 -3 1 532.97 564.43 5.75 o 4 -3 1 10.84 12.52 0.65 o 5 -3 1 5.83 7.74 0.66 o 6 -3 1 8.96 7.49 0.79 o 7 -3 1 3.89 4.18 0.84 o -9 -2 1 5.03 0.54 1.55 o -8 -2 1 0.25 0.67 0.63 o -7 -2 1 13.84 14.46 0.72 o -6 -2 1 20.39 17.54 0.70 o -5 -2 1 28.05 24.24 0.73 o -4 -2 1 1.97 1.69 0.31 o -3 -2 1 819.15 767.38 4.97 o -2 -2 1 3.25 0.67 0.51 o 0 -2 1 0.15 0.52 0.17 o 1 -2 1 38.73 41.11 1.12 o 2 -2 1 20.12 20.01 0.54 o 3 -2 1 336.33 350.69 4.10 o 4 -2 1 7.16 7.16 0.50 o 5 -2 1 14.06 14.80 0.68 o 6 -2 1 0.02 -0.24 1.15 o 7 -2 1 0.23 -0.05 0.70 o -9 -1 1 2.61 2.16 1.85 o -8 -1 1 3.08 3.82 0.68 o -7 -1 1 0.01 0.86 0.58 o -5 -1 1 0.02 0.16 0.84 o -4 -1 1 151.85 158.18 2.67 o -3 -1 1 567.75 536.96 4.12 o -2 -1 1 17051.36 15563.63 79.96 o -1 -1 1 59.78 48.15 0.86 o 0 -1 1 1220.51 1172.03 29.89 o 2 -1 1 6.07 2.29 0.25 o 3 -1 1 21.03 30.94 0.93 o 4 -1 1 124.79 116.23 2.48 o 5 -1 1 197.76 205.22 3.72 o 6 -1 1 7.22 7.04 0.64 o 7 -1 1 19.17 20.84 0.93 o 8 -1 1 3.01 2.52 0.79 o -8 0 1 15.00 15.93 0.97 o -7 0 1 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29.51 43.48 1.21 o -1 2 1 55.99 47.75 1.19 o 0 2 1 1308.77 1190.39 28.88 o 1 2 1 6.36 4.01 0.20 o 2 2 1 18.52 24.04 0.72 o 3 2 1 36.50 36.04 0.97 o 4 2 1 320.00 314.24 3.46 o 5 2 1 0.21 1.19 0.35 o 6 2 1 83.74 86.50 2.43 o 7 2 1 170.43 159.23 3.67 o 8 2 1 14.93 16.15 0.88 o -7 3 1 0.57 1.79 1.41 o -6 3 1 20.62 23.20 1.04 o -5 3 1 8.55 8.18 0.68 o -4 3 1 2.35 0.33 1.06 o -3 3 1 7.95 6.28 0.48 o -2 3 1 236.88 287.84 3.80 o -1 3 1 18.35 10.89 0.40 o 0 3 1 14.20 18.71 0.43 o 1 3 1 809.77 867.96 4.84 o 2 3 1 955.95 986.49 5.30 o 3 3 1 12.18 12.54 0.40 o 4 3 1 111.71 107.13 2.11 o 5 3 1 46.44 36.60 1.07 o 6 3 1 37.71 38.49 1.13 o 7 3 1 115.53 111.29 3.05 o 8 3 1 1.78 1.11 1.15 o 9 3 1 0.04 -1.55 1.55 o -6 4 1 17.99 19.73 1.04 o -5 4 1 7.52 7.88 0.77 o -4 4 1 0.01 0.85 1.11 o -3 4 1 151.30 161.00 3.48 o -2 4 1 5.23 6.72 0.49 o 0 4 1 570.23 593.69 7.39 o 1 4 1 17.56 15.76 0.46 o 2 4 1 2.89 4.05 0.29 o 3 4 1 15.01 8.48 0.38 o 4 4 1 144.04 148.11 2.66 o 5 4 1 37.46 32.11 0.97 o 6 4 1 7.10 4.43 0.47 o 7 4 1 1.75 1.57 1.07 o 8 4 1 0.82 -0.33 1.13 o 9 4 1 2.11 1.93 0.77 o -5 5 1 0.14 1.03 1.20 o -4 5 1 2.26 1.89 1.39 o -3 5 1 106.06 109.82 3.28 o -2 5 1 101.60 94.21 2.40 o -1 5 1 18.85 17.60 0.63 o 0 5 1 53.61 54.78 1.12 o 1 5 1 141.01 165.21 2.87 o 2 5 1 0.98 0.64 0.61 o 3 5 1 28.67 21.02 0.59 o 4 5 1 625.85 640.19 5.84 o 5 5 1 43.37 36.60 1.05 o 6 5 1 102.49 122.11 2.99 o 7 5 1 41.29 46.65 1.41 o 8 5 1 2.85 3.11 0.58 o 9 5 1 43.15 44.62 1.32 o -4 6 1 1.12 -0.73 1.47 o -3 6 1 0.28 1.84 1.22 o -2 6 1 138.58 129.38 3.58 o -1 6 1 130.77 133.75 3.36 o 0 6 1 0.10 -0.52 0.66 o 1 6 1 7.74 7.14 0.50 o 2 6 1 280.20 267.81 4.08 o 3 6 1 135.43 141.58 2.97 o 4 6 1 106.05 111.29 2.74 o 5 6 1 108.42 98.20 2.74 o 6 6 1 119.86 121.84 3.22 o 7 6 1 41.18 44.62 1.29 o 8 6 1 23.87 21.95 0.96 o 9 6 1 32.64 33.66 1.20 o -3 7 1 0.09 0.64 1.34 o -2 7 1 0.46 0.38 0.62 o -1 7 1 236.20 230.24 4.81 o 0 7 1 0.46 0.73 0.85 o 1 7 1 111.43 98.11 2.57 o 2 7 1 167.22 171.63 3.71 o 3 7 1 235.37 230.62 4.19 o 4 7 1 20.54 20.91 0.77 o 5 7 1 55.77 58.11 1.85 o 6 7 1 203.95 213.81 4.47 o 7 7 1 19.33 20.94 0.92 o 8 7 1 16.81 14.35 0.87 o 9 7 1 0.09 1.96 1.36 o -2 8 1 5.86 5.62 0.85 o -1 8 1 8.06 7.26 0.77 o 0 8 1 7.01 7.12 0.53 o 1 8 1 0.77 0.00 1.20 o 2 8 1 1.49 1.66 0.49 o 3 8 1 10.53 12.07 0.70 o 4 8 1 8.28 7.89 0.65 o 5 8 1 8.29 8.86 0.71 o 6 8 1 0.08 -1.32 1.32 o 7 8 1 3.29 1.32 1.38 o 8 8 1 26.35 25.66 1.12 o 0 9 1 1.56 2.74 0.50 o 1 9 1 2.97 3.31 0.71 o 2 9 1 10.73 7.63 0.78 o 3 9 1 0.07 1.43 1.08 o 4 9 1 0.10 -0.67 1.11 o 5 9 1 5.96 5.55 0.71 o 6 9 1 14.86 15.53 0.90 o 7 9 1 7.19 8.17 0.78 o 8 9 1 3.85 5.63 0.89 o 2 10 1 1.54 -1.76 1.76 o 3 10 1 10.61 14.87 0.98 o 4 10 1 0.81 -0.99 1.49 o 5 10 1 0.24 0.22 1.13 o 6 10 1 5.55 6.31 0.79 o -6 -9 2 50.77 54.18 1.60 o -5 -9 2 24.95 22.42 1.07 o -4 -9 2 0.13 1.43 1.31 o -3 -9 2 3.00 1.11 1.38 o -2 -9 2 4.76 3.97 0.72 o -1 -9 2 2.38 0.32 1.57 o 0 -9 2 6.30 7.73 0.59 o -8 -8 2 11.08 13.96 0.99 o -7 -8 2 44.70 45.89 1.36 o -6 -8 2 6.21 7.76 0.80 o 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