#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235430.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_2235430_Fobs loop_ _publ_author_name 'Prakash, V.' 'Kapoor, Kamini' 'Shet Prakash, M.' 'Gupta, Vivek K.' 'Kant, Rajni' _publ_section_title ; (4-Fluorophenyl)(1H-pyrrol-2-yl)methanone ; _journal_coeditor_code GK2499 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2073 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.167 _cell_angle_beta 95.951 _cell_angle_gamma 98.699 _cell_length_a 3.8957 _cell_length_b 10.7053 _cell_length_c 11.1421 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gk2499Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2C1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.22 _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 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4 0 24.30 20.68 1.56 o 4 4 0 1.47 1.67 0.60 o -4 5 0 0.09 -0.18 0.39 o -3 5 0 1.21 1.02 0.21 o -2 5 0 163.04 169.84 1.85 o -1 5 0 128.15 132.97 1.06 o 0 5 0 71.28 86.11 1.43 o 1 5 0 0.28 0.16 0.11 o 2 5 0 31.21 30.02 1.09 o 3 5 0 6.95 6.55 0.65 o 4 5 0 0.18 0.57 0.54 o -4 6 0 25.05 26.52 1.80 o -3 6 0 2.52 2.51 0.35 o -2 6 0 1.36 2.02 0.23 o -1 6 0 517.18 549.54 2.62 o 0 6 0 570.57 621.79 5.01 o 1 6 0 15.88 15.73 0.80 o 2 6 0 3.41 3.62 0.44 o 3 6 0 1.58 1.33 0.42 o -4 7 0 7.52 8.22 0.91 o -3 7 0 55.53 54.00 1.61 o -2 7 0 0.05 0.18 0.17 o -1 7 0 24.64 29.85 0.66 o 0 7 0 39.50 43.32 1.09 o 1 7 0 61.46 63.69 1.39 o 2 7 0 18.42 16.91 1.02 o 3 7 0 2.88 3.59 0.56 o -4 8 0 33.64 38.27 2.32 o -3 8 0 2.12 1.87 0.33 o -2 8 0 76.37 70.78 1.46 o -1 8 0 2.70 2.76 0.23 o 0 8 0 2.79 2.72 0.35 o 1 8 0 2.13 2.01 0.42 o 2 8 0 20.77 22.01 1.22 o 3 8 0 1.01 1.30 0.47 o -3 9 0 22.07 20.42 1.08 o -2 9 0 17.83 16.51 0.89 o -1 9 0 83.13 78.82 2.14 o 0 9 0 9.83 9.63 0.87 o 1 9 0 0.10 0.35 0.34 o 2 9 0 2.51 3.01 0.55 o -3 10 0 5.07 4.75 0.71 o -2 10 0 8.50 6.95 0.78 o -1 10 0 36.92 34.11 1.77 o 0 10 0 19.52 21.80 1.38 o 1 10 0 4.73 5.79 0.68 o 2 10 0 0.32 0.42 0.42 o -3 11 0 4.93 4.83 0.63 o -2 11 0 10.77 9.46 0.92 o -1 11 0 0.05 0.25 0.43 o 0 11 0 17.21 15.10 1.71 o 1 11 0 0.28 1.26 0.66 o -2 12 0 0.02 0.18 0.48 o -1 12 0 6.46 6.23 0.91 o 0 12 0 0.90 0.83 0.66 o 1 12 0 0.32 0.74 0.46 o -1 13 0 0.87 0.95 0.58 o 1 -13 1 2.13 0.69 0.64 o -1 -12 1 19.07 20.66 1.53 o 0 -12 1 8.30 7.33 2.20 o 1 -12 1 5.48 4.02 0.59 o 2 -12 1 0.24 1.47 0.56 o -1 -11 1 5.14 6.29 0.95 o 0 -11 1 74.51 71.33 3.59 o 1 -11 1 63.15 62.92 2.18 o 2 -11 1 12.68 8.26 0.88 o 3 -11 1 0.56 -0.69 0.46 o -2 -10 1 3.36 3.13 0.55 o -1 -10 1 10.65 11.30 0.96 o 0 -10 1 55.18 51.71 2.06 o 1 -10 1 46.84 44.63 2.15 o 2 -10 1 46.46 41.30 1.55 o 3 -10 1 29.72 30.68 1.49 o -2 -9 1 0.00 0.16 0.51 o -1 -9 1 4.05 3.90 0.53 o 0 -9 1 2.21 2.57 0.46 o 1 -9 1 67.30 66.79 1.58 o 2 -9 1 14.37 12.47 0.67 o 3 -9 1 40.22 39.59 1.37 o -3 -8 1 0.01 -0.21 0.39 o -2 -8 1 13.60 14.47 1.14 o -1 -8 1 1.49 1.12 0.23 o 0 -8 1 45.45 49.34 1.59 o 1 -8 1 10.19 9.67 0.41 o 2 -8 1 38.61 35.15 1.00 o 3 -8 1 3.37 3.39 0.40 o 4 -8 1 0.96 1.19 0.52 o -3 -7 1 0.33 0.07 0.34 o -2 -7 1 2.62 2.29 0.36 o -1 -7 1 25.05 26.41 1.35 o 0 -7 1 61.15 63.93 1.70 o 1 -7 1 81.40 78.88 1.76 o 2 -7 1 21.96 23.00 0.81 o 3 -7 1 1.61 1.23 0.26 o 4 -7 1 1.85 1.08 0.37 o -3 -6 1 14.16 15.23 1.14 o -2 -6 1 10.37 10.56 0.64 o -1 -6 1 54.82 60.87 0.89 o 0 -6 1 4.90 6.25 0.42 o 1 -6 1 97.41 101.02 1.21 o 2 -6 1 12.00 13.03 0.59 o 3 -6 1 0.04 0.08 0.23 o 4 -6 1 2.91 2.78 0.46 o -4 -5 1 32.10 31.85 2.30 o -3 -5 1 42.82 42.52 1.98 o -2 -5 1 4.37 4.13 0.21 o -1 -5 1 3.48 4.33 0.41 o 0 -5 1 98.59 110.83 1.59 o 1 -5 1 5.57 4.59 0.24 o 2 -5 1 62.59 59.90 1.06 o 3 -5 1 2.10 1.74 0.28 o 4 -5 1 5.72 6.58 0.75 o -4 -4 1 8.08 8.14 0.96 o -3 -4 1 109.65 113.95 2.28 o -2 -4 1 25.23 23.83 0.54 o -1 -4 1 461.28 486.00 2.06 o 0 -4 1 95.05 98.69 0.90 o 1 -4 1 99.33 100.90 0.94 o 2 -4 1 45.55 44.62 0.80 o 3 -4 1 6.04 6.71 0.48 o 4 -4 1 0.03 -0.01 0.34 o -4 -3 1 57.28 62.21 3.48 o -3 -3 1 122.36 120.88 1.96 o -2 -3 1 284.81 282.10 2.99 o -1 -3 1 36.40 38.49 0.51 o 0 -3 1 684.29 656.32 3.56 o 1 -3 1 145.80 147.07 0.95 o 2 -3 1 14.41 13.75 0.40 o 3 -3 1 22.33 19.90 1.64 o 4 -3 1 2.06 2.38 0.55 o -4 -2 1 12.35 8.09 1.68 o -3 -2 1 50.76 48.76 1.07 o -2 -2 1 396.99 389.07 3.26 o -1 -2 1 1222.36 1205.68 4.30 o 0 -2 1 446.31 422.24 1.56 o 1 -2 1 154.33 143.77 0.85 o 2 -2 1 98.26 91.56 0.93 o 3 -2 1 1.93 1.27 0.28 o 4 -2 1 7.82 7.04 0.85 o -4 -1 1 0.05 -0.16 0.45 o -3 -1 1 15.90 11.70 0.75 o -2 -1 1 48.84 44.58 0.90 o -1 -1 1 2618.76 2609.03 10.01 o 1 -1 1 612.82 602.11 1.89 o 2 -1 1 11.30 11.77 0.30 o 3 -1 1 21.03 21.13 0.88 o 4 -1 1 0.01 -0.23 0.34 o -4 0 1 0.01 -0.36 0.43 o -3 0 1 11.90 10.92 0.56 o -2 0 1 202.95 213.34 1.53 o -1 0 1 2404.87 2367.37 6.18 o 1 0 1 129.57 112.74 0.66 o 2 0 1 540.85 555.38 3.45 o 3 0 1 32.09 30.81 1.23 o 4 0 1 2.54 2.16 0.67 o -4 1 1 33.77 35.63 1.96 o -3 1 1 25.71 25.42 0.61 o -2 1 1 12.25 13.00 0.41 o -1 1 1 594.83 555.26 1.84 o 1 1 1 1227.83 1176.49 3.77 o 2 1 1 185.19 202.86 1.63 o 3 1 1 7.60 6.51 0.50 o 4 1 1 0.85 0.20 0.50 o -4 2 1 0.44 0.58 0.37 o -3 2 1 23.67 25.24 0.67 o -2 2 1 250.42 253.61 1.91 o -1 2 1 1635.89 1625.73 5.95 o 0 2 1 211.67 206.67 1.84 o 1 2 1 158.08 151.08 1.01 o 2 2 1 154.45 152.99 1.29 o 3 2 1 7.53 6.50 0.40 o 4 2 1 0.91 0.08 0.38 o -4 3 1 32.00 35.98 1.96 o -3 3 1 3.12 2.26 0.23 o -2 3 1 87.88 93.87 1.53 o -1 3 1 203.35 204.96 1.08 o 0 3 1 45.60 49.81 0.99 o 1 3 1 43.92 45.92 0.62 o 2 3 1 43.19 41.00 0.80 o 3 3 1 4.33 3.35 0.37 o 4 3 1 0.20 0.46 0.51 o -4 4 1 2.45 1.81 0.57 o -3 4 1 42.85 42.37 1.48 o -2 4 1 0.40 0.30 0.14 o -1 4 1 23.59 31.08 0.45 o 0 4 1 128.88 131.64 1.65 o 1 4 1 23.65 22.87 0.45 o 2 4 1 0.13 0.52 0.18 o 3 4 1 49.93 47.04 3.91 o 4 4 1 2.06 1.32 0.38 o -4 5 1 0.00 -0.11 0.38 o -3 5 1 0.56 0.17 0.17 o -2 5 1 30.93 33.42 0.66 o -1 5 1 108.86 115.12 0.98 o 0 5 1 33.72 35.05 0.89 o 1 5 1 56.65 51.81 0.84 o 2 5 1 82.06 84.36 1.54 o 3 5 1 8.63 9.06 0.92 o -4 6 1 16.27 18.64 1.14 o -3 6 1 1.16 0.85 0.22 o -2 6 1 63.49 69.96 1.46 o -1 6 1 188.43 183.00 1.63 o 0 6 1 21.45 22.39 0.85 o 1 6 1 21.56 21.82 0.60 o 2 6 1 48.40 49.40 1.42 o 3 6 1 13.93 13.05 0.95 o -4 7 1 0.28 0.21 0.40 o -3 7 1 29.74 28.92 1.33 o -2 7 1 11.00 11.20 0.55 o -1 7 1 11.06 13.58 0.57 o 0 7 1 13.93 15.19 0.74 o 1 7 1 163.61 159.13 2.18 o 2 7 1 22.86 21.81 1.01 o 3 7 1 0.10 0.40 0.63 o -4 8 1 3.35 2.45 0.54 o -3 8 1 0.61 0.58 0.29 o -2 8 1 16.00 14.30 0.66 o -1 8 1 17.19 16.09 0.63 o 0 8 1 2.31 2.54 0.35 o 1 8 1 1.97 2.21 0.44 o 2 8 1 9.33 8.57 0.69 o 3 8 1 0.15 0.01 0.44 o -3 9 1 0.16 -0.14 0.28 o -2 9 1 1.90 1.33 0.35 o -1 9 1 8.67 8.03 0.59 o 0 9 1 5.07 4.65 0.63 o 1 9 1 0.02 0.01 0.46 o 2 9 1 0.64 0.38 0.32 o -3 10 1 0.54 0.36 0.31 o -2 10 1 1.01 1.28 0.38 o -1 10 1 0.92 0.31 0.32 o 0 10 1 0.26 0.39 0.46 o 1 10 1 2.54 1.87 0.45 o 2 10 1 0.27 -0.12 0.43 o -3 11 1 2.05 1.86 0.99 o -2 11 1 7.55 7.90 0.94 o -1 11 1 1.98 1.42 0.42 o 0 11 1 4.19 2.81 0.75 o 1 11 1 0.22 0.85 0.42 o -2 12 1 4.09 5.81 1.05 o -1 12 1 15.61 16.21 1.23 o 0 12 1 0.43 0.94 0.47 o 0 -13 2 9.62 10.12 1.52 o 1 -13 2 5.74 5.88 0.83 o -1 -12 2 17.93 22.39 1.60 o 0 -12 2 3.19 2.79 1.35 o 1 -12 2 7.84 7.76 0.84 o 2 -12 2 0.43 0.04 0.42 o -2 -11 2 0.65 0.44 0.50 o -1 -11 2 8.57 8.12 0.84 o 0 -11 2 0.15 -0.07 0.57 o 1 -11 2 6.58 6.18 1.25 o 2 -11 2 9.66 7.82 0.76 o 3 -11 2 8.60 5.85 0.81 o -2 -10 2 2.59 2.80 0.68 o -1 -10 2 3.82 2.57 0.74 o 0 -10 2 7.16 5.46 1.10 o 1 -10 2 1.52 1.46 0.36 o 2 -10 2 97.88 102.97 2.39 o 3 -10 2 11.79 12.59 0.87 o -2 -9 2 0.57 -0.34 0.52 o -1 -9 2 16.61 18.30 1.09 o 0 -9 2 7.51 6.13 0.83 o 1 -9 2 0.10 -0.18 0.33 o 2 -9 2 0.43 0.15 0.24 o 3 -9 2 30.31 30.94 1.26 o -3 -8 2 0.50 0.63 0.35 o -2 -8 2 5.24 5.64 0.59 o -1 -8 2 0.58 1.63 0.35 o 0 -8 2 43.24 45.23 1.13 o 1 -8 2 1.68 1.37 0.21 o 2 -8 2 2.18 1.61 0.30 o 3 -8 2 4.81 5.08 0.51 o 4 -8 2 3.25 2.23 0.47 o -3 -7 2 0.58 0.84 0.32 o -2 -7 2 2.39 2.29 0.32 o -1 -7 2 14.40 15.75 0.55 o 0 -7 2 20.75 17.78 0.96 o 1 -7 2 14.79 14.15 0.60 o 2 -7 2 28.57 28.59 1.07 o 3 -7 2 10.91 11.12 0.69 o 4 -7 2 10.44 10.48 0.89 o -3 -6 2 2.11 1.66 0.28 o -2 -6 2 0.08 0.02 0.21 o -1 -6 2 45.48 48.54 0.99 o 0 -6 2 10.88 8.97 0.53 o 1 -6 2 4.40 3.22 0.27 o 2 -6 2 70.33 71.68 1.59 o 3 -6 2 134.12 144.48 2.33 o 4 -6 2 1.30 1.48 0.41 o -4 -5 2 13.19 12.74 1.20 o -3 -5 2 5.05 4.03 0.50 o -2 -5 2 21.19 23.33 0.55 o -1 -5 2 4.09 7.94 0.32 o 0 -5 2 171.12 189.33 2.16 o 1 -5 2 8.14 7.73 0.38 o 2 -5 2 4.68 4.91 0.40 o 3 -5 2 11.23 10.63 0.61 o 4 -5 2 15.63 17.44 1.21 o -4 -4 2 18.24 19.43 1.84 o -3 -4 2 53.04 51.33 1.55 o -2 -4 2 101.68 96.31 3.35 o -1 -4 2 1.07 2.03 0.22 o 0 -4 2 353.09 348.09 2.03 o 1 -4 2 45.01 52.54 0.84 o 2 -4 2 120.94 121.21 1.53 o 3 -4 2 3.97 3.51 0.36 o 4 -4 2 0.34 0.00 0.35 o -4 -3 2 1.11 1.42 0.40 o -3 -3 2 38.22 35.30 1.05 o -2 -3 2 456.44 459.91 2.83 o -1 -3 2 910.59 953.77 3.59 o 0 -3 2 18.55 20.02 0.36 o 1 -3 2 289.31 294.93 2.30 o 2 -3 2 7.61 8.04 0.34 o 3 -3 2 25.39 26.94 0.96 o 4 -3 2 0.02 -0.25 0.45 o -4 -2 2 8.12 10.20 0.93 o -3 -2 2 23.05 21.61 0.74 o -2 -2 2 417.35 422.30 2.66 o -1 -2 2 305.51 297.83 2.10 o 0 -2 2 372.31 380.33 1.82 o 1 -2 2 183.03 179.60 1.40 o 2 -2 2 15.97 14.55 0.44 o 3 -2 2 0.27 0.35 0.17 o 4 -2 2 2.37 2.45 0.72 o -4 -1 2 2.82 1.76 0.91 o -3 -1 2 0.07 0.31 0.29 o -2 -1 2 72.77 65.82 0.91 o -1 -1 2 235.06 227.92 1.13 o 0 -1 2 408.97 372.02 1.86 o 1 -1 2 54.24 61.31 0.55 o 2 -1 2 10.68 9.94 0.47 o 3 -1 2 3.22 3.86 0.34 o 4 -1 2 0.01 -0.12 0.57 o -4 0 2 1.14 0.30 0.31 o -3 0 2 0.11 0.09 0.09 o -2 0 2 230.89 232.09 2.17 o -1 0 2 1209.14 1155.29 4.68 o 0 0 2 187.57 172.55 1.16 o 1 0 2 165.94 163.68 0.99 o 2 0 2 44.14 45.16 0.84 o 3 0 2 0.12 0.22 0.16 o 4 0 2 0.02 -0.31 0.49 o -4 1 2 1.56 1.15 0.36 o -3 1 2 0.95 0.65 0.16 o -2 1 2 47.50 46.61 1.12 o -1 1 2 2646.82 2647.85 8.08 o 0 1 2 1011.73 969.96 7.41 o 1 1 2 271.10 276.48 1.49 o 2 1 2 0.40 0.63 0.15 o 3 1 2 2.96 3.15 0.30 o 4 1 2 3.09 2.17 0.88 o -4 2 2 0.45 0.68 0.37 o -3 2 2 107.19 114.77 1.79 o -2 2 2 685.93 689.65 2.92 o -1 2 2 1013.28 1045.72 4.47 o 0 2 2 99.37 99.95 1.19 o 1 2 2 12.57 12.48 0.32 o 2 2 2 113.72 125.65 1.54 o 3 2 2 0.82 0.46 0.17 o 4 2 2 0.31 0.18 0.44 o -4 3 2 2.74 2.34 0.41 o -3 3 2 1.43 0.92 0.20 o -2 3 2 604.40 621.32 3.94 o -1 3 2 408.59 393.32 2.33 o 0 3 2 12.83 12.90 0.47 o 1 3 2 15.10 12.18 0.35 o 2 3 2 40.11 41.91 0.75 o 3 3 2 1.77 1.44 0.28 o 4 3 2 0.07 -0.10 0.36 o -4 4 2 0.09 -0.27 0.36 o -3 4 2 66.08 65.27 1.47 o -2 4 2 150.64 160.76 1.63 o -1 4 2 270.81 269.53 1.77 o 0 4 2 0.06 0.37 0.11 o 1 4 2 0.96 1.36 0.16 o 2 4 2 69.65 68.34 1.21 o 3 4 2 0.02 0.22 0.24 o 4 4 2 0.45 0.23 0.62 o -4 5 2 1.89 2.16 0.44 o -3 5 2 0.03 0.06 0.20 o -2 5 2 5.14 6.36 0.34 o -1 5 2 42.65 44.49 0.63 o 0 5 2 37.06 37.62 1.03 o 1 5 2 15.90 14.53 0.63 o 2 5 2 3.38 3.89 0.51 o 3 5 2 14.38 13.40 0.90 o -4 6 2 3.71 4.26 0.65 o -3 6 2 17.17 18.94 0.87 o -2 6 2 100.26 102.85 1.13 o -1 6 2 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