#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230638.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_2230638_Fobs loop_ _publ_author_name 'T\"urky\?ilmaz, Murat' 'Baran, Yakup' '\"Ozdemir, Nam\?ik' _publ_section_title ; 1,1'-(Piperazine-1,4-diyl)dipropan-2-ol ; _journal_coeditor_code FY2011 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1758 _journal_volume 67 _journal_year 2011 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.260 _cell_angle_gamma 90.000 _cell_length_a 13.8382 _cell_length_b 7.7908 _cell_length_c 5.5430 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file fy2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dor12 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.72 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 165.01 144.88 1.83 o 6 0 0 134.34 123.56 1.78 o 8 0 0 0.24 0.08 0.37 o 10 0 0 6.63 4.01 0.70 o 12 0 0 54.58 58.88 2.73 o 14 0 0 3.04 2.09 0.69 o 16 0 0 5.97 7.95 1.68 o 1 1 0 863.77 849.06 16.14 o 3 1 0 838.04 796.83 10.28 o 5 1 0 195.84 196.42 3.44 o 7 1 0 14.47 18.54 0.62 o 9 1 0 213.51 202.00 2.47 o 11 1 0 275.12 283.17 3.71 o 13 1 0 92.74 94.81 2.13 o 15 1 0 9.01 11.19 1.93 o 0 2 0 5902.17 6115.17 247.91 o 2 2 0 2692.55 2714.64 57.99 o 4 2 0 101.24 118.88 2.11 o 6 2 0 63.02 60.86 1.14 o 8 2 0 26.17 22.72 0.75 o 10 2 0 50.37 53.78 1.36 o 12 2 0 4.69 2.61 0.59 o 14 2 0 2.20 2.71 0.64 o 16 2 0 1.35 2.01 1.03 o 1 3 0 490.74 480.56 7.49 o 3 3 0 40.84 45.64 1.38 o 5 3 0 442.46 458.62 7.14 o 7 3 0 21.35 19.87 0.67 o 9 3 0 4.66 6.62 0.65 o 11 3 0 234.83 232.73 3.81 o 13 3 0 4.15 4.46 0.53 o 15 3 0 0.91 3.59 1.26 o 0 4 0 459.57 462.14 10.34 o 2 4 0 535.55 553.43 8.76 o 4 4 0 66.62 69.35 1.47 o 6 4 0 23.78 23.52 1.20 o 8 4 0 28.04 22.87 1.04 o 10 4 0 37.32 32.92 1.14 o 12 4 0 0.01 0.70 0.49 o 14 4 0 4.02 3.50 1.12 o 1 5 0 0.28 -0.18 0.48 o 3 5 0 30.85 31.25 1.54 o 5 5 0 29.58 29.62 0.97 o 7 5 0 5.14 4.26 0.70 o 9 5 0 0.60 0.51 0.63 o 11 5 0 23.09 20.73 1.46 o 13 5 0 2.34 2.48 0.66 o 0 6 0 175.96 171.46 6.35 o 2 6 0 1.45 2.66 1.09 o 4 6 0 1.90 2.91 1.06 o 6 6 0 0.26 -0.08 0.55 o 8 6 0 1.88 2.23 0.94 o 10 6 0 0.10 0.16 0.78 o 12 6 0 5.97 5.29 1.12 o 1 7 0 8.42 3.77 1.09 o 3 7 0 22.03 33.11 1.73 o 5 7 0 3.25 1.82 0.70 o 7 7 0 0.64 1.14 0.65 o 9 7 0 1.04 2.76 1.25 o 11 7 0 0.15 2.56 0.91 o 0 8 0 2.20 0.50 1.21 o 2 8 0 0.98 1.32 0.78 o 4 8 0 1.71 0.74 0.82 o 6 8 0 0.91 0.10 1.06 o 8 8 0 0.02 -0.97 0.85 o 1 9 0 1.18 7.28 1.33 o 3 9 0 0.05 0.76 1.09 o 5 9 0 1.24 0.43 0.88 o -16 0 1 34.75 40.49 5.10 o -14 0 1 17.51 16.79 1.90 o -12 0 1 34.87 32.05 1.55 o -10 0 1 4.50 4.29 0.96 o -8 0 1 0.07 0.97 0.47 o -6 0 1 50.47 53.04 1.47 o -4 0 1 1908.13 1833.30 49.42 o -2 0 1 1057.22 916.83 19.94 o 2 0 1 168.03 169.59 1.82 o 4 0 1 257.26 250.92 3.08 o 6 0 1 1479.83 1596.67 29.81 o 8 0 1 79.06 82.50 2.08 o 10 0 1 158.97 151.53 2.59 o 12 0 1 193.89 201.12 5.58 o 14 0 1 0.01 0.40 0.59 o 16 0 1 5.96 11.37 3.44 o -15 1 1 7.71 6.37 1.28 o -13 1 1 4.49 3.70 0.78 o -11 1 1 12.60 14.22 0.99 o -9 1 1 13.44 15.47 1.08 o -7 1 1 279.93 278.91 3.46 o -5 1 1 1037.43 1043.30 15.66 o -3 1 1 580.16 551.54 6.59 o -1 1 1 7519.96 751.63 3081.41 o 1 1 1 275.86 266.16 2.68 o 3 1 1 0.16 0.66 0.25 o 5 1 1 1049.34 1117.94 15.93 o 7 1 1 150.93 156.94 1.99 o 9 1 1 33.02 30.93 0.87 o 11 1 1 0.04 -0.15 0.44 o 13 1 1 20.52 19.53 0.87 o 15 1 1 0.67 1.64 0.74 o -16 2 1 12.50 17.38 1.34 o -14 2 1 0.23 -0.31 0.76 o -12 2 1 42.02 45.80 1.92 o -10 2 1 2.91 3.98 0.80 o -8 2 1 7.18 5.47 0.63 o -6 2 1 296.31 333.41 4.53 o -4 2 1 35.50 30.82 0.80 o -2 2 1 479.55 458.53 6.45 o 0 2 1 146.08 153.62 2.05 o 2 2 1 483.84 483.69 6.39 o 4 2 1 244.40 247.90 2.91 o 6 2 1 209.09 211.71 3.32 o 8 2 1 15.92 15.04 0.86 o 10 2 1 260.48 289.91 3.35 o 12 2 1 48.99 46.94 1.43 o 14 2 1 0.88 1.07 0.83 o -15 3 1 0.38 1.44 0.81 o -13 3 1 2.05 1.37 0.52 o -11 3 1 30.79 27.67 1.07 o -9 3 1 2.44 4.85 0.54 o -7 3 1 10.80 10.56 0.63 o -5 3 1 1331.24 1310.97 25.33 o -3 3 1 74.78 75.01 1.36 o -1 3 1 22.80 25.13 0.91 o 1 3 1 277.58 287.97 3.94 o 3 3 1 43.13 44.17 0.87 o 5 3 1 91.53 86.76 2.71 o 7 3 1 341.22 325.39 4.48 o 9 3 1 17.47 18.28 1.46 o 11 3 1 30.11 32.34 2.18 o 13 3 1 0.17 1.11 0.90 o 15 3 1 0.45 1.31 1.16 o -14 4 1 2.16 3.17 1.00 o -12 4 1 18.52 16.67 1.17 o -10 4 1 18.35 19.65 1.05 o -8 4 1 12.29 14.20 0.95 o -6 4 1 130.28 133.47 2.96 o -4 4 1 0.53 2.06 0.43 o -2 4 1 190.34 196.66 3.33 o 0 4 1 26.23 24.96 0.85 o 2 4 1 130.36 139.19 2.21 o 4 4 1 27.54 26.31 0.76 o 6 4 1 21.91 21.70 0.81 o 8 4 1 38.09 30.47 0.84 o 10 4 1 105.08 101.26 3.04 o 12 4 1 4.40 6.74 1.16 o 14 4 1 0.12 3.08 1.26 o -13 5 1 0.18 1.83 0.69 o -11 5 1 5.78 5.03 1.20 o -9 5 1 1.08 1.37 0.66 o -7 5 1 17.54 17.93 1.16 o -5 5 1 90.03 86.87 1.89 o -3 5 1 18.37 16.94 1.50 o -1 5 1 37.30 38.46 1.55 o 1 5 1 0.06 0.68 0.53 o 3 5 1 2.67 2.81 0.78 o 5 5 1 19.75 22.40 1.04 o 7 5 1 45.92 50.36 1.52 o 9 5 1 2.04 2.72 0.32 o 11 5 1 0.34 1.01 1.50 o 13 5 1 1.54 2.66 1.65 o -12 6 1 0.50 1.55 0.71 o -10 6 1 5.18 6.28 1.04 o -8 6 1 1.74 1.55 0.86 o -6 6 1 0.67 2.10 0.67 o -4 6 1 48.02 57.03 1.96 o -2 6 1 1.58 0.91 0.60 o 0 6 1 51.09 46.62 1.61 o 2 6 1 0.03 0.34 0.69 o 4 6 1 1.70 2.91 0.62 o 6 6 1 20.50 19.60 1.03 o 8 6 1 0.48 1.15 0.85 o 10 6 1 0.04 1.58 1.08 o 12 6 1 3.10 4.15 1.29 o -11 7 1 0.07 2.21 1.04 o -9 7 1 0.00 1.54 1.92 o -7 7 1 2.00 1.31 0.83 o -5 7 1 2.75 0.72 0.67 o -3 7 1 28.26 33.00 1.65 o -1 7 1 9.12 3.88 1.13 o 1 7 1 15.16 18.41 1.57 o 3 7 1 5.15 2.63 0.93 o 5 7 1 5.70 1.79 0.96 o 7 7 1 0.41 1.59 0.64 o 9 7 1 6.30 5.52 1.29 o -8 8 1 3.90 6.62 1.76 o -6 8 1 0.13 0.32 0.69 o -4 8 1 2.42 4.53 1.17 o -2 8 1 0.28 1.69 1.13 o 0 8 1 2.38 -0.17 1.36 o 2 8 1 0.02 0.31 0.91 o 4 8 1 0.36 0.84 1.14 o 6 8 1 2.82 2.62 1.74 o 8 8 1 0.03 -0.55 1.11 o -3 9 1 0.16 3.33 1.33 o -1 9 1 2.14 9.51 1.63 o 1 9 1 0.84 1.05 0.96 o 3 9 1 2.66 0.49 1.26 o -16 0 2 10.19 11.98 1.82 o -14 0 2 1.15 1.67 1.02 o -12 0 2 13.14 11.99 1.13 o -10 0 2 88.36 85.31 2.85 o -8 0 2 6.74 11.14 0.89 o -6 0 2 66.29 67.66 2.18 o -4 0 2 606.98 579.81 13.11 o -2 0 2 2363.50 2213.67 94.15 o 0 0 2 21.79 22.89 0.82 o 2 0 2 780.84 800.15 17.21 o 4 0 2 752.51 861.43 13.66 o 6 0 2 39.29 36.78 0.85 o 8 0 2 0.54 1.56 0.50 o 10 0 2 26.79 26.50 0.75 o 12 0 2 13.25 13.77 1.02 o 14 0 2 5.89 12.19 3.23 o -15 1 2 14.21 16.37 2.07 o -13 1 2 37.62 36.53 1.56 o -11 1 2 0.21 0.58 0.69 o -9 1 2 0.41 0.64 0.53 o -7 1 2 0.96 0.35 0.54 o -5 1 2 2.56 2.86 0.48 o -3 1 2 1038.59 977.58 15.60 o -1 1 2 34.64 33.63 0.93 o 1 1 2 57.36 62.85 0.98 o 3 1 2 11.12 14.30 0.35 o 5 1 2 1006.13 1066.43 14.34 o 7 1 2 35.20 35.81 1.12 o 9 1 2 10.79 10.20 0.78 o 11 1 2 15.01 11.75 1.00 o 13 1 2 4.58 3.95 1.10 o 15 1 2 1.59 3.40 1.57 o -16 2 2 1.36 2.59 0.95 o -14 2 2 4.83 5.25 1.30 o -12 2 2 5.52 4.17 0.76 o -10 2 2 42.23 37.10 1.43 o -8 2 2 18.19 17.26 1.33 o -6 2 2 317.09 319.85 5.34 o -4 2 2 0.12 0.07 0.50 o -2 2 2 104.43 103.72 2.05 o 0 2 2 29.26 28.02 0.66 o 2 2 2 257.45 245.08 3.85 o 4 2 2 0.06 0.65 0.14 o 6 2 2 56.67 58.09 1.48 o 8 2 2 59.26 65.44 1.53 o 10 2 2 0.03 0.21 0.58 o 12 2 2 2.00 3.52 0.69 o 14 2 2 3.34 6.93 1.13 o -15 3 2 0.40 1.97 0.94 o -13 3 2 27.61 28.61 1.61 o -11 3 2 1.95 1.92 0.98 o -9 3 2 39.99 42.86 1.03 o -7 3 2 58.23 63.59 1.81 o -5 3 2 243.89 234.63 5.52 o -3 3 2 13.15 15.47 0.46 o -1 3 2 114.15 109.14 2.88 o 1 3 2 43.03 42.55 0.97 o 3 3 2 31.12 36.36 0.95 o 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1.55 0.62 o -5 1 3 5.09 5.85 0.56 o -3 1 3 1057.33 1114.88 23.61 o -1 1 3 252.17 272.38 5.31 o 1 1 3 0.05 0.70 0.34 o 3 1 3 551.29 567.25 7.39 o 5 1 3 15.44 18.61 0.52 o 7 1 3 10.44 10.54 0.49 o 9 1 3 31.87 28.85 1.24 o 11 1 3 5.99 6.82 0.67 o 13 1 3 0.31 4.45 2.14 o -14 2 3 19.47 23.23 1.51 o -12 2 3 12.02 10.52 1.01 o -10 2 3 19.47 18.60 2.90 o -8 2 3 207.42 210.80 3.91 o -6 2 3 12.57 11.29 0.62 o -4 2 3 0.26 0.41 0.60 o -2 2 3 9.86 10.11 0.87 o 0 2 3 139.43 136.72 2.45 o 2 2 3 51.39 52.57 0.99 o 4 2 3 0.08 0.13 0.26 o 6 2 3 7.33 8.04 0.87 o 8 2 3 88.52 81.56 1.92 o 10 2 3 5.13 2.22 0.77 o 12 2 3 2.50 4.42 2.20 o -13 3 3 0.49 0.91 0.80 o -11 3 3 0.77 0.85 0.57 o -9 3 3 39.18 36.65 1.83 o -7 3 3 76.28 73.71 2.18 o -5 3 3 140.86 144.62 3.39 o -3 3 3 193.81 194.24 4.28 o -1 3 3 28.45 40.31 1.43 o 1 3 3 20.79 25.54 1.38 o 3 3 3 1.67 1.81 0.34 o 5 3 3 107.35 91.12 4.54 o 7 3 3 65.57 65.80 1.92 o 9 3 3 2.77 2.65 0.78 o 11 3 3 2.39 1.82 0.87 o -14 4 3 9.79 10.42 1.46 o -12 4 3 1.47 1.84 0.99 o -10 4 3 0.03 -0.19 0.82 o -8 4 3 86.91 85.34 2.89 o -6 4 3 1.10 -0.02 0.77 o -4 4 3 3.18 2.97 0.98 o -2 4 3 1.92 2.71 0.83 o 0 4 3 58.78 55.37 1.18 o 2 4 3 7.72 7.70 0.71 o 4 4 3 13.64 14.12 0.72 o 6 4 3 6.07 6.07 1.02 o 8 4 3 41.07 38.11 1.57 o 10 4 3 1.34 0.77 1.08 o 12 4 3 6.95 7.55 1.70 o -11 5 3 4.32 4.29 1.14 o -9 5 3 1.53 1.35 1.04 o -7 5 3 0.43 0.01 0.27 o -5 5 3 15.64 15.65 1.85 o -3 5 3 59.72 65.10 2.98 o -1 5 3 2.74 3.80 0.54 o 1 5 3 2.20 2.31 0.44 o 3 5 3 3.96 3.56 0.58 o 5 5 3 1.81 3.56 0.38 o 7 5 3 1.99 1.24 1.00 o 9 5 3 5.18 4.42 1.71 o 11 5 3 0.08 0.83 1.16 o -10 6 3 1.30 1.70 1.37 o -8 6 3 0.19 1.55 1.10 o -6 6 3 8.02 7.32 0.59 o -4 6 3 2.79 1.18 0.52 o -2 6 3 0.06 -0.44 0.80 o 0 6 3 2.86 3.41 0.58 o 2 6 3 23.39 24.77 0.94 o 4 6 3 2.36 1.51 0.86 o 6 6 3 8.73 7.35 1.17 o 8 6 3 0.93 2.44 1.35 o -9 7 3 0.02 2.74 1.62 o -7 7 3 3.49 7.68 1.94 o -5 7 3 0.04 0.96 0.93 o -3 7 3 12.97 11.20 2.32 o -1 7 3 0.02 0.02 0.69 o 1 7 3 11.93 14.11 1.29 o 3 7 3 1.67 1.67 0.63 o 5 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