#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105048.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_2105048_Fobs loop_ _publ_author_name 'Tilborg, Ana\"elle' 'Jacquemin, Denis' 'Norberg, Bernadette' 'Perp\`ete, Eric' 'Michaux, Catherine' 'Wouters, Johan' _publ_section_title ; Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations ; _journal_coeditor_code ZB5018 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 499 _journal_page_last 507 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.087 _cell_angle_gamma 90.000 _cell_length_a 6.5030 _cell_length_b 6.4180 _cell_length_c 16.4160 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file zb5018Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' at_piracetamCu in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.08 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 31.38 32.67 0.86 o 4 0 0 2.92 3.28 0.18 o 6 0 0 34.05 36.65 0.49 o 1 1 0 2648.35 2433.19 50.79 o 2 1 0 1215.32 1268.97 9.87 o 3 1 0 231.41 244.83 3.60 o 4 1 0 179.91 180.88 0.74 o 5 1 0 22.52 21.92 0.18 o 6 1 0 110.74 114.50 0.45 o 7 1 0 8.66 6.48 0.11 o 0 2 0 2287.94 2173.28 17.30 o 1 2 0 28.95 21.43 0.49 o 2 2 0 271.00 291.33 2.47 o 3 2 0 497.39 526.15 3.18 o 4 2 0 38.57 41.11 0.23 o 5 2 0 109.69 107.56 0.41 o 6 2 0 33.24 33.33 0.23 o 7 2 0 20.87 20.93 0.28 o 1 3 0 90.22 83.54 0.88 o 2 3 0 1681.42 1787.82 5.80 o 3 3 0 8.06 6.21 0.41 o 4 3 0 128.06 134.04 1.18 o 5 3 0 48.35 44.24 0.82 o 6 3 0 13.07 11.05 0.19 o 1 4 0 590.14 640.97 3.39 o 2 4 0 52.03 52.67 0.59 o 3 4 0 0.13 0.62 0.12 o 4 4 0 68.10 62.25 0.60 o 5 4 0 68.52 66.45 0.59 o 6 4 0 0.64 0.43 0.19 o 1 5 0 0.16 0.00 0.04 o 2 5 0 0.03 0.30 0.15 o 3 5 0 1.43 0.59 0.17 o 4 5 0 71.58 70.99 0.83 o 5 5 0 31.75 33.51 0.53 o 0 6 0 7.96 6.49 0.28 o 1 6 0 6.85 6.88 0.20 o 2 6 0 183.90 183.46 1.33 o 3 6 0 104.33 98.57 0.89 o 4 6 0 0.19 0.20 0.25 o 1 7 0 25.95 26.63 0.30 o 2 7 0 44.01 42.45 0.53 o 3 7 0 6.69 7.91 0.21 o -7 0 1 12.93 11.40 0.32 o -5 0 1 1.35 1.49 0.16 o -3 0 1 3259.89 2962.83 39.07 o -1 0 1 1068.78 921.78 14.49 o 1 0 1 1069.16 1028.57 9.01 o 3 0 1 41.69 39.11 1.05 o 5 0 1 38.42 43.60 0.40 o 7 0 1 10.68 9.50 0.22 o -7 1 1 0.04 0.17 0.09 o -6 1 1 82.90 87.19 0.38 o -5 1 1 9.61 8.54 0.14 o -4 1 1 324.18 368.33 1.02 o -3 1 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o -6 4 1 0.99 1.09 0.20 o -5 4 1 30.87 36.62 0.63 o -4 4 1 145.34 149.39 1.25 o -3 4 1 9.59 11.28 0.23 o -2 4 1 147.69 141.00 0.97 o -1 4 1 1.43 0.59 0.15 o 1 4 1 243.72 257.96 0.88 o 2 4 1 1.13 0.73 0.13 o 3 4 1 1.26 1.51 0.16 o 4 4 1 174.58 162.25 1.14 o 5 4 1 0.00 -0.04 0.12 o 6 4 1 22.43 24.69 1.01 o -5 5 1 7.83 8.02 0.21 o -4 5 1 7.10 7.73 0.30 o -3 5 1 61.55 58.36 1.37 o -2 5 1 52.77 46.08 0.68 o -1 5 1 115.79 119.11 0.72 o 0 5 1 21.42 17.71 0.24 o 1 5 1 72.53 78.06 0.71 o 2 5 1 1.30 0.46 0.12 o 3 5 1 25.01 23.45 0.34 o 4 5 1 15.41 18.52 0.32 o 5 5 1 2.16 1.89 0.21 o -4 6 1 0.06 -0.02 0.20 o -3 6 1 0.34 0.25 0.21 o -2 6 1 32.81 30.65 0.56 o -1 6 1 203.06 207.14 2.11 o 0 6 1 136.89 133.92 0.96 o 1 6 1 5.46 5.02 0.19 o 2 6 1 14.41 15.46 0.42 o 3 6 1 0.02 0.04 0.15 o 4 6 1 0.02 0.13 0.25 o -3 7 1 3.97 3.20 0.17 o -2 7 1 2.83 2.70 0.14 o -1 7 1 31.12 30.84 0.49 o 0 7 1 16.09 15.16 0.24 o 1 7 1 13.89 14.09 0.34 o 2 7 1 0.18 0.25 0.13 o 3 7 1 9.87 11.13 0.24 o -6 0 2 13.72 13.62 0.23 o 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0.37 o -3 3 2 30.74 33.90 1.06 o -2 3 2 14.71 15.35 0.92 o -1 3 2 175.90 209.19 7.08 o 0 3 2 66.40 59.96 0.98 o 1 3 2 0.22 -0.01 0.08 o 2 3 2 6.51 6.69 0.28 o 3 3 2 282.30 269.56 1.88 o 4 3 2 109.51 100.11 0.98 o 5 3 2 0.36 0.36 0.15 o 6 3 2 38.94 45.92 0.37 o 7 3 2 15.17 14.38 0.29 o -6 4 2 1.82 2.27 0.22 o -5 4 2 0.35 0.89 0.24 o -4 4 2 15.10 17.18 0.45 o -3 4 2 14.57 12.00 0.24 o -2 4 2 0.58 0.99 0.17 o -1 4 2 42.88 50.92 0.43 o 0 4 2 86.26 89.96 0.78 o 1 4 2 117.18 109.29 0.48 o 2 4 2 20.90 22.02 0.30 o 3 4 2 2.30 1.79 0.16 o 4 4 2 44.46 48.05 0.56 o 5 4 2 63.13 64.85 1.52 o 6 4 2 17.45 18.85 0.52 o -5 5 2 38.54 41.34 0.39 o -4 5 2 66.36 62.08 0.76 o -3 5 2 45.85 48.48 1.39 o -2 5 2 8.12 8.50 0.31 o -1 5 2 0.74 0.33 0.15 o 0 5 2 41.00 44.11 0.37 o 1 5 2 0.01 0.41 0.16 o 2 5 2 7.56 6.12 0.20 o 3 5 2 158.21 151.62 1.10 o 4 5 2 51.99 58.03 0.53 o 5 5 2 4.01 4.95 0.49 o -4 6 2 30.61 31.36 0.48 o -3 6 2 14.49 11.54 0.36 o -2 6 2 23.73 24.66 0.50 o -1 6 2 39.93 39.03 0.41 o 0 6 2 9.09 8.91 0.18 o 1 6 2 126.60 126.90 1.04 o 2 6 2 14.55 16.89 0.43 o 3 6 2 1.08 0.93 0.16 o 4 6 2 0.62 0.61 0.17 o -2 7 2 0.65 0.57 0.14 o -1 7 2 7.25 6.68 0.25 o 0 7 2 46.00 46.46 0.41 o 1 7 2 54.39 49.83 0.40 o 2 7 2 5.04 4.50 0.16 o -7 0 3 2.29 3.49 0.15 o -5 0 3 1168.11 1144.59 6.40 o -3 0 3 7.13 8.30 0.58 o -1 0 3 5487.70 5597.98 56.96 o 1 0 3 182.39 154.23 0.71 o 3 0 3 38.32 37.49 0.92 o 5 0 3 29.74 30.65 0.31 o 7 0 3 142.86 142.36 0.84 o -7 1 3 80.99 85.20 0.41 o -6 1 3 85.81 84.30 0.41 o -5 1 3 200.46 185.94 0.65 o -4 1 3 15.09 14.60 0.21 o -3 1 3 4.03 5.12 0.97 o -2 1 3 441.54 444.23 4.76 o -1 1 3 2768.17 2506.38 71.36 o 0 1 3 4609.43 5242.98 29.36 o 1 1 3 4911.42 5237.60 33.19 o 2 1 3 25.00 19.93 0.78 o 3 1 3 2.35 2.85 0.23 o 4 1 3 96.51 108.21 0.27 o 5 1 3 5.47 4.76 0.09 o 6 1 3 10.10 12.07 0.16 o 7 1 3 1.99 1.18 0.09 o -7 2 3 0.64 0.31 0.13 o -6 2 3 13.38 14.63 0.16 o -5 2 3 16.46 15.48 0.18 o -4 2 3 7.80 6.40 0.14 o -3 2 3 553.67 627.77 3.89 o -2 2 3 332.97 294.79 2.54 o -1 2 3 587.51 543.56 3.17 o 0 2 3 3636.67 3709.02 19.12 o 1 2 3 749.84 711.91 7.35 o 2 2 3 0.05 0.22 0.22 o 3 2 3 129.49 142.41 0.83 o 4 2 3 121.09 121.61 0.32 o 5 2 3 210.52 202.92 0.80 o 6 2 3 60.41 58.78 0.30 o 7 2 3 13.58 13.85 0.18 o -6 3 3 7.75 6.49 0.25 o -5 3 3 0.06 -0.02 0.10 o -4 3 3 60.96 61.53 0.78 o -3 3 3 24.08 25.37 0.31 o -2 3 3 6.91 9.08 0.76 o -1 3 3 22.03 26.94 1.13 o 0 3 3 210.69 199.72 1.91 o 1 3 3 454.99 485.71 3.26 o 2 3 3 44.87 47.54 0.86 o 3 3 3 256.54 239.65 0.92 o 4 3 3 99.85 104.16 0.54 o 5 3 3 74.43 76.49 0.76 o 6 3 3 18.12 15.83 0.19 o -6 4 3 12.82 12.75 0.33 o -5 4 3 17.48 17.97 0.30 o -4 4 3 68.38 66.16 0.84 o -3 4 3 239.56 243.36 2.33 o -2 4 3 380.94 384.51 1.17 o -1 4 3 176.58 191.19 1.18 o 0 4 3 223.06 264.22 3.20 o 1 4 3 0.07 0.30 0.12 o 2 4 3 84.78 93.64 0.62 o 3 4 3 278.02 278.24 1.12 o 4 4 3 1.04 0.71 0.15 o 5 4 3 4.67 4.63 0.20 o 6 4 3 2.54 2.90 0.16 o -5 5 3 1.56 1.14 0.14 o -4 5 3 2.38 1.31 0.14 o -3 5 3 19.67 17.50 0.33 o -2 5 3 31.37 32.98 0.57 o -1 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2.76 4.28 0.13 o 3 4 4 10.98 12.31 0.26 o 4 4 4 1.21 1.01 0.15 o 5 4 4 3.83 4.63 0.33 o 6 4 4 4.15 5.05 0.17 o -5 5 4 39.61 40.69 0.42 o -4 5 4 10.91 11.79 0.21 o -3 5 4 3.23 3.93 0.13 o -2 5 4 13.58 13.05 0.38 o -1 5 4 298.88 305.36 1.42 o 0 5 4 143.25 140.78 1.13 o 1 5 4 3.24 3.35 0.14 o 2 5 4 31.05 30.95 0.34 o 3 5 4 19.34 19.60 0.33 o 4 5 4 41.99 39.22 0.37 o 5 5 4 0.19 0.23 0.17 o -4 6 4 4.86 6.11 0.23 o -3 6 4 21.64 19.88 0.29 o -2 6 4 68.28 68.48 0.56 o -1 6 4 16.20 15.64 0.22 o 0 6 4 0.33 0.39 0.13 o 1 6 4 1.49 1.85 0.12 o 2 6 4 6.71 6.15 0.29 o 3 6 4 27.39 26.81 0.96 o 4 6 4 8.23 7.57 0.42 o -2 7 4 28.87 28.69 0.87 o -1 7 4 0.01 -0.03 0.05 o 0 7 4 3.26 3.53 0.33 o 1 7 4 0.13 0.02 0.08 o 2 7 4 0.02 0.05 0.15 o -7 0 5 39.15 40.70 0.68 o -5 0 5 5.46 7.70 0.21 o -3 0 5 32.11 27.43 0.94 o -1 0 5 700.95 676.99 4.87 o 1 0 5 484.42 511.26 1.24 o 3 0 5 150.49 167.21 5.53 o 5 0 5 62.12 55.34 0.34 o 7 0 5 21.21 17.86 0.28 o -7 1 5 1.13 1.47 0.10 o -6 1 5 42.51 43.24 0.30 o -5 1 5 310.60 308.42 1.37 o -4 1 5 62.21 60.75 0.37 o -3 1 5 184.81 181.95 0.97 o -2 1 5 134.79 147.39 0.96 o -1 1 5 342.36 319.99 1.35 o 0 1 5 560.90 526.06 1.54 o 1 1 5 564.47 561.75 2.05 o 2 1 5 499.59 503.21 2.02 o 3 1 5 289.28 281.09 0.90 o 4 1 5 0.24 0.31 0.08 o 5 1 5 14.15 14.63 0.14 o 6 1 5 28.50 25.21 0.19 o 7 1 5 16.09 17.70 0.20 o -7 2 5 71.43 76.46 0.60 o -6 2 5 58.41 62.39 0.38 o -5 2 5 66.12 68.71 0.40 o -4 2 5 123.76 121.43 0.61 o -3 2 5 233.82 232.08 0.89 o -2 2 5 0.93 1.18 0.99 o -1 2 5 224.21 210.13 2.29 o 0 2 5 585.93 551.85 1.83 o 1 2 5 514.13 495.61 2.20 o 2 2 5 77.54 90.64 0.94 o 3 2 5 18.32 17.71 0.27 o 4 2 5 9.33 12.46 0.12 o 5 2 5 9.54 9.20 0.12 o 6 2 5 15.31 14.70 0.20 o 7 2 5 1.08 1.46 0.14 o -6 3 5 26.69 26.90 0.33 o -5 3 5 2.71 1.97 0.13 o -4 3 5 0.34 0.70 0.13 o -3 3 5 12.78 12.67 0.24 o -2 3 5 9.61 9.46 0.19 o -1 3 5 22.27 18.26 0.54 o 0 3 5 113.01 104.62 1.61 o 1 3 5 38.64 39.00 0.74 o 2 3 5 1255.15 1392.17 12.68 o 3 3 5 203.20 198.25 0.87 o 4 3 5 383.47 387.05 0.99 o 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