#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225294.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_2225294_Fobs loop_ _publ_author_name 'Dutkiewicz, Grzegorz' 'Siddaraju, B. P.' 'Yathirajan, H. S.' 'Siddegowda, M. S.' 'Kubicki, Maciej' _publ_section_title ; 4-(4-Chlorophenyl)piperidin-4-ol ; _journal_coeditor_code IS2520 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o562 _journal_volume 66 _journal_year 2010 _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 108.458 _cell_angle_gamma 90.000 _cell_length_a 11.3706 _cell_length_b 9.5204 _cell_length_c 10.6164 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7970 _[local]_cod_data_source_file is2520Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 102a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.11 _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 1 0 0 284.93 252.93 0.93 o 2 0 0 249.19 234.00 1.28 o 3 0 0 471.66 425.64 2.20 o 4 0 0 733.29 708.85 3.29 o 5 0 0 930.90 865.09 4.25 o 6 0 0 5.25 7.24 0.48 o 7 0 0 373.81 378.54 3.51 o 8 0 0 153.49 158.13 3.62 o 9 0 0 62.15 57.93 1.24 o 10 0 0 14.86 14.02 0.46 o 11 0 0 18.08 17.01 0.48 o 12 0 0 111.78 109.16 1.45 o 13 0 0 100.33 86.60 0.99 o 1 1 0 256.16 246.77 2.50 o 3 1 0 34.41 40.10 0.47 o 4 1 0 426.47 430.26 1.75 o 5 1 0 24.68 28.31 0.74 o 6 1 0 0.81 0.80 0.24 o 7 1 0 128.46 127.04 3.53 o 8 1 0 0.40 0.28 0.26 o 9 1 0 34.71 35.41 0.55 o 10 1 0 0.77 0.61 0.19 o 11 1 0 255.88 258.16 1.76 o 12 1 0 29.52 29.40 0.50 o 13 1 0 3.65 2.74 0.25 o 0 2 0 396.19 394.38 1.27 o 1 2 0 22.63 27.39 0.23 o 2 2 0 724.22 754.06 9.89 o 3 2 0 714.46 720.82 4.97 o 4 2 0 27.82 42.81 1.47 o 5 2 0 57.86 63.83 0.84 o 6 2 0 0.06 0.16 0.16 o 7 2 0 84.54 84.19 1.80 o 8 2 0 69.45 72.16 1.37 o 9 2 0 66.24 69.67 1.45 o 10 2 0 67.14 66.34 1.44 o 11 2 0 4.11 4.30 0.38 o 12 2 0 2.02 1.68 0.21 o 13 2 0 0.48 0.35 0.16 o 1 3 0 174.15 162.41 0.81 o 2 3 0 2384.93 2296.99 13.55 o 3 3 0 1716.24 1692.94 5.41 o 4 3 0 653.65 651.17 2.26 o 5 3 0 643.90 724.65 4.63 o 6 3 0 197.71 213.48 2.75 o 7 3 0 31.79 33.05 1.20 o 8 3 0 269.50 296.27 2.86 o 9 3 0 186.41 195.52 2.47 o 10 3 0 6.53 7.55 0.50 o 11 3 0 6.19 6.35 0.27 o 12 3 0 20.46 21.43 0.63 o 13 3 0 6.42 5.68 0.25 o 0 4 0 2384.71 2151.54 15.03 o 1 4 0 4.57 3.99 0.13 o 2 4 0 3848.00 3720.89 28.52 o 3 4 0 3611.47 3548.61 28.57 o 4 4 0 92.13 134.35 2.00 o 5 4 0 607.78 619.81 4.56 o 6 4 0 213.18 212.58 2.90 o 7 4 0 101.47 96.34 1.70 o 8 4 0 6.50 7.28 0.29 o 9 4 0 113.21 107.97 2.44 o 10 4 0 26.43 24.16 0.60 o 11 4 0 3.90 4.18 0.29 o 12 4 0 0.09 0.15 0.21 o 1 5 0 124.65 128.93 1.13 o 2 5 0 329.53 348.86 1.84 o 3 5 0 65.19 66.59 0.78 o 4 5 0 93.86 106.67 1.83 o 5 5 0 180.46 201.85 2.70 o 6 5 0 1.88 2.02 0.25 o 7 5 0 1.08 2.03 0.21 o 8 5 0 5.74 5.48 0.33 o 9 5 0 22.33 21.62 0.73 o 10 5 0 6.21 7.76 0.49 o 11 5 0 4.93 4.48 0.35 o 12 5 0 7.87 6.47 0.28 o 0 6 0 0.56 0.47 0.29 o 1 6 0 1.48 1.25 0.36 o 2 6 0 0.99 2.44 0.41 o 3 6 0 38.16 38.86 1.27 o 4 6 0 13.06 9.98 0.74 o 5 6 0 37.49 37.29 0.97 o 6 6 0 6.53 5.05 0.46 o 7 6 0 0.17 0.23 0.30 o 8 6 0 1.34 1.33 0.33 o 9 6 0 0.06 -0.03 0.19 o 10 6 0 13.19 11.78 0.54 o 11 6 0 13.92 13.33 0.40 o 1 7 0 44.79 47.25 0.64 o 2 7 0 19.89 18.25 0.45 o 3 7 0 82.87 81.51 0.96 o 4 7 0 99.73 106.34 0.89 o 5 7 0 164.85 155.32 2.49 o 6 7 0 4.20 6.12 0.49 o 7 7 0 2.50 3.48 0.42 o 8 7 0 52.11 57.96 1.17 o 9 7 0 41.42 39.28 0.84 o 10 7 0 29.27 28.41 0.53 o 0 8 0 212.01 213.30 1.61 o 1 8 0 260.95 260.08 2.23 o 2 8 0 38.65 37.32 0.58 o 3 8 0 291.90 270.60 1.75 o 4 8 0 15.45 16.22 0.37 o 5 8 0 35.77 40.90 1.66 o 6 8 0 11.57 12.20 0.64 o 7 8 0 18.55 15.58 0.68 o 8 8 0 59.23 58.88 1.07 o 9 8 0 11.08 10.53 0.41 o 1 9 0 13.32 13.04 0.37 o 2 9 0 37.54 36.73 0.50 o 3 9 0 25.37 24.16 0.40 o 4 9 0 0.01 0.02 0.17 o 5 9 0 5.78 4.96 0.32 o 6 9 0 5.15 5.68 0.38 o 7 9 0 9.80 9.37 0.31 o 8 9 0 0.46 0.33 0.21 o 0 10 0 0.10 0.99 0.23 o 1 10 0 0.46 0.76 0.18 o 2 10 0 1.04 1.06 0.22 o 3 10 0 0.11 0.74 0.32 o 4 10 0 43.96 46.89 1.98 o 5 10 0 5.59 4.59 0.27 o 6 10 0 2.89 4.37 0.21 o 7 10 0 6.15 5.88 0.29 o 1 11 0 1.56 2.64 0.22 o 2 11 0 1.11 1.09 0.27 o 3 11 0 34.98 35.93 0.72 o 4 11 0 6.52 6.09 0.30 o -13 1 1 0.17 0.07 0.24 o -12 1 1 2.35 3.34 0.22 o -11 1 1 23.06 22.92 0.45 o -10 1 1 98.30 101.45 1.18 o -9 1 1 76.19 69.89 0.93 o -8 1 1 83.44 81.87 1.90 o -7 1 1 575.20 644.15 3.23 o -6 1 1 535.46 531.23 2.65 o -5 1 1 10.15 10.32 0.35 o -4 1 1 2653.61 2502.51 17.93 o -2 1 1 4.52 6.46 0.33 o -1 1 1 902.06 842.02 10.25 o 0 1 1 547.32 520.59 3.54 o 2 1 1 74.10 82.23 0.98 o 3 1 1 19.87 14.75 0.51 o 4 1 1 131.57 128.60 1.03 o 5 1 1 57.52 65.47 1.26 o 6 1 1 11.97 14.09 0.94 o 7 1 1 210.34 235.64 1.98 o 8 1 1 4.37 5.94 0.25 o 9 1 1 2.28 2.06 0.17 o 10 1 1 192.02 198.96 1.27 o 11 1 1 22.97 23.23 0.61 o 12 1 1 2.03 2.20 0.24 o 13 1 1 1.35 0.76 0.15 o -13 2 1 0.85 0.78 0.24 o -12 2 1 0.04 0.27 0.20 o -11 2 1 24.69 29.82 0.63 o -10 2 1 5.82 8.75 0.57 o -9 2 1 0.57 2.24 0.56 o -8 2 1 60.28 70.40 1.30 o -7 2 1 68.96 61.69 2.33 o -6 2 1 7.63 13.74 0.45 o -5 2 1 802.06 810.14 11.08 o -4 2 1 230.72 197.56 3.54 o -3 2 1 3283.71 2964.39 17.38 o -1 2 1 529.55 479.01 1.25 o 0 2 1 148.56 134.26 0.76 o 1 2 1 1117.41 1008.68 18.69 o 2 2 1 1204.51 1115.22 7.90 o 3 2 1 2757.49 2716.91 15.40 o 4 2 1 122.54 118.87 1.09 o 5 2 1 1496.49 1474.69 3.90 o 6 2 1 856.50 917.52 5.69 o 7 2 1 131.24 138.68 2.40 o 8 2 1 341.26 355.29 3.10 o 9 2 1 58.80 57.09 0.90 o 10 2 1 4.23 3.35 0.31 o 11 2 1 2.46 2.68 0.21 o 12 2 1 2.23 1.83 0.18 o -13 3 1 9.24 7.99 0.33 o -12 3 1 14.50 14.16 0.41 o -11 3 1 16.84 14.88 0.71 o -10 3 1 38.99 39.47 1.87 o -9 3 1 267.34 278.91 1.94 o -8 3 1 27.64 26.42 0.86 o -7 3 1 199.66 198.82 2.84 o -6 3 1 302.57 320.07 3.22 o -5 3 1 1719.00 1850.59 4.62 o -4 3 1 1447.49 1381.64 12.32 o -3 3 1 1588.66 1755.06 21.21 o -2 3 1 232.64 248.93 1.78 o -1 3 1 59.64 65.11 1.46 o 0 3 1 30.91 30.27 0.66 o 1 3 1 773.85 778.14 2.08 o 2 3 1 910.28 854.89 8.53 o 3 3 1 1345.44 1407.27 5.26 o 4 3 1 3.01 2.24 0.31 o 5 3 1 10.65 9.60 0.43 o 6 3 1 20.82 21.33 0.96 o 7 3 1 51.81 51.20 1.17 o 8 3 1 293.82 315.87 3.57 o 9 3 1 91.93 96.49 1.09 o 10 3 1 6.72 7.22 0.36 o 11 3 1 16.76 14.95 0.43 o 12 3 1 0.88 1.07 0.22 o -13 4 1 1.27 0.92 0.15 o -12 4 1 38.13 35.34 0.79 o -11 4 1 0.19 0.34 0.21 o -10 4 1 0.09 0.01 0.22 o -9 4 1 70.19 70.26 1.01 o -8 4 1 51.73 52.73 0.94 o -7 4 1 50.83 47.18 0.74 o -6 4 1 149.23 158.76 2.39 o -5 4 1 816.57 852.18 5.01 o -4 4 1 185.88 173.39 1.40 o -3 4 1 1592.04 1673.81 3.79 o -2 4 1 76.20 70.66 0.75 o -1 4 1 371.21 401.99 2.26 o 0 4 1 82.87 87.52 0.44 o 1 4 1 1281.62 1336.78 3.52 o 2 4 1 8.29 10.64 0.36 o 3 4 1 77.04 87.34 1.45 o 4 4 1 193.76 190.14 2.34 o 5 4 1 40.90 36.47 1.10 o 6 4 1 44.90 44.79 1.43 o 7 4 1 215.91 219.49 1.58 o 8 4 1 50.24 47.06 0.65 o 9 4 1 10.08 8.68 0.33 o 10 4 1 31.02 28.06 0.71 o 11 4 1 1.98 2.19 0.31 o 12 4 1 1.28 1.28 0.20 o -12 5 1 34.30 32.41 0.65 o -11 5 1 7.06 8.38 0.46 o -10 5 1 78.48 72.29 1.88 o -9 5 1 3.03 3.01 0.23 o -8 5 1 67.03 71.81 1.42 o -7 5 1 200.85 203.21 1.68 o -6 5 1 359.22 371.35 2.10 o -5 5 1 14.17 13.44 0.71 o -4 5 1 158.38 146.41 1.99 o -3 5 1 436.95 438.88 3.06 o -2 5 1 210.96 227.27 1.37 o -1 5 1 1054.80 1070.90 3.69 o 0 5 1 186.30 200.72 1.48 o 1 5 1 30.11 40.90 0.68 o 2 5 1 2.82 2.46 0.23 o 3 5 1 196.68 209.98 2.72 o 4 5 1 116.73 125.82 1.49 o 5 5 1 153.14 154.29 10.67 o 6 5 1 20.89 20.01 0.51 o 7 5 1 200.96 203.42 3.88 o 8 5 1 1.15 0.70 0.16 o 9 5 1 23.90 24.52 0.52 o 10 5 1 36.68 36.86 0.89 o 11 5 1 7.55 8.64 0.40 o -11 6 1 7.32 7.92 0.36 o -10 6 1 10.94 9.08 0.32 o -9 6 1 2.90 5.12 0.42 o -8 6 1 0.33 0.54 0.32 o -7 6 1 0.08 0.24 0.23 o -6 6 1 5.43 4.50 0.33 o -5 6 1 213.58 210.30 2.92 o -4 6 1 196.04 177.46 2.86 o -3 6 1 13.78 8.68 0.64 o -2 6 1 271.12 252.77 2.91 o -1 6 1 18.88 17.20 0.75 o 0 6 1 2510.64 2556.68 5.95 o 1 6 1 248.81 244.56 7.23 o 2 6 1 140.82 124.60 1.42 o 3 6 1 214.11 194.07 1.48 o 4 6 1 96.38 88.53 0.94 o 5 6 1 238.51 259.85 2.48 o 6 6 1 201.86 202.35 2.25 o 7 6 1 52.86 49.31 0.76 o 8 6 1 127.65 126.19 1.16 o 9 6 1 24.18 26.51 0.68 o 10 6 1 8.79 8.40 0.40 o -10 7 1 0.12 0.76 0.22 o -9 7 1 31.35 29.43 0.79 o -8 7 1 0.13 0.23 0.31 o -7 7 1 68.96 90.83 1.60 o -6 7 1 37.19 24.05 0.88 o -5 7 1 7.77 7.14 0.33 o -4 7 1 86.87 90.11 1.50 o -3 7 1 30.87 30.41 0.37 o -2 7 1 1095.04 1051.13 3.04 o -1 7 1 218.27 219.65 1.21 o 0 7 1 5.13 5.67 0.24 o 1 7 1 191.28 183.20 1.20 o 2 7 1 17.72 18.72 0.33 o 3 7 1 12.29 13.16 0.32 o 4 7 1 25.32 20.43 0.39 o 5 7 1 6.30 4.41 0.27 o 6 7 1 24.10 30.00 0.93 o 7 7 1 0.29 0.13 0.31 o 8 7 1 1.84 2.22 0.33 o 9 7 1 2.07 2.26 0.26 o -10 8 1 0.43 0.21 0.13 o -9 8 1 14.43 13.54 0.50 o -8 8 1 23.74 27.09 0.80 o -7 8 1 44.41 38.44 1.02 o -6 8 1 9.77 8.40 0.57 o -5 8 1 0.56 2.19 0.39 o -4 8 1 3.45 5.49 0.71 o -3 8 1 68.33 63.34 0.70 o -2 8 1 0.37 0.80 0.15 o -1 8 1 152.49 150.45 1.03 o 0 8 1 454.93 439.69 1.45 o 1 8 1 215.29 225.24 1.23 o 2 8 1 91.43 93.24 1.01 o 3 8 1 0.08 0.09 0.15 o 4 8 1 11.37 5.38 0.31 o 5 8 1 23.14 17.08 0.46 o 6 8 1 6.53 6.66 0.61 o 7 8 1 0.00 0.21 0.31 o 8 8 1 2.08 2.15 0.30 o 9 8 1 36.93 39.07 0.61 o -9 9 1 10.32 12.22 0.34 o -8 9 1 17.62 17.36 1.59 o -7 9 1 41.82 36.83 0.99 o -6 9 1 42.26 47.06 1.09 o -5 9 1 48.96 52.58 1.17 o -4 9 1 29.92 36.26 0.97 o -3 9 1 31.78 37.74 0.69 o -2 9 1 0.24 0.58 0.16 o -1 9 1 81.94 83.43 0.73 o 0 9 1 2.83 3.52 0.21 o 1 9 1 1.97 2.99 0.24 o 2 9 1 5.85 7.51 0.25 o 3 9 1 6.49 5.88 0.23 o 4 9 1 3.90 4.06 0.22 o 5 9 1 7.73 8.66 0.67 o 6 9 1 7.55 8.92 0.32 o 7 9 1 27.71 28.68 0.69 o 8 9 1 8.96 8.77 0.33 o -7 10 1 4.88 4.38 0.18 o -6 10 1 1.36 1.33 0.18 o -5 10 1 22.47 20.58 0.47 o -4 10 1 3.78 2.44 0.38 o -3 10 1 54.10 57.74 1.20 o -2 10 1 47.25 50.94 0.62 o -1 10 1 9.72 9.51 0.31 o 0 10 1 59.68 61.87 0.69 o 1 10 1 0.69 1.29 0.30 o 2 10 1 1.63 2.90 0.21 o 3 10 1 119.50 123.01 1.09 o 4 10 1 32.04 30.20 0.51 o 5 10 1 28.59 26.73 0.43 o 6 10 1 29.94 31.77 0.64 o -5 11 1 30.84 27.52 0.51 o -4 11 1 7.47 7.37 0.36 o -3 11 1 30.60 36.11 0.77 o -2 11 1 13.56 14.11 0.53 o -1 11 1 0.90 0.99 0.26 o 0 11 1 3.29 3.39 0.22 o 1 11 1 6.58 6.39 0.50 o 2 11 1 2.43 3.82 0.30 o 3 11 1 50.64 47.56 0.73 o -13 0 2 382.82 385.67 2.46 o -12 0 2 21.22 20.56 0.50 o -11 0 2 149.97 151.08 2.01 o -10 0 2 87.74 84.91 1.51 o -9 0 2 33.99 37.10 0.95 o -8 0 2 8.00 7.71 0.61 o -7 0 2 154.14 159.85 2.32 o -6 0 2 278.25 322.54 2.98 o -5 0 2 219.85 215.33 2.20 o -4 0 2 0.09 96.21 51.58 o -3 0 2 507.83 438.70 1.10 o -1 0 2 2594.20 2393.32 34.80 o 1 0 2 1970.85 1846.67 30.14 o 2 0 2 15.36 11.66 0.36 o 3 0 2 3621.61 3392.91 27.65 o 4 0 2 3783.60 4029.42 35.09 o 5 0 2 50.32 77.23 1.39 o 6 0 2 285.30 277.37 2.89 o 7 0 2 35.97 38.56 1.18 o 8 0 2 114.91 119.75 2.83 o 9 0 2 335.38 332.75 9.09 o 10 0 2 29.64 26.56 0.75 o 11 0 2 76.30 69.02 1.12 o 12 0 2 25.71 22.70 0.59 o -13 1 2 18.99 21.23 0.57 o -12 1 2 5.39 5.88 0.26 o -11 1 2 155.81 154.01 1.84 o -10 1 2 37.99 38.12 0.73 o -9 1 2 232.73 224.62 1.61 o -8 1 2 195.34 195.85 1.95 o -7 1 2 309.00 294.14 3.69 o -6 1 2 390.98 356.92 7.69 o -5 1 2 87.37 104.40 1.07 o -4 1 2 48.97 47.66 1.33 o -3 1 2 54.38 56.61 1.13 o -1 1 2 19.71 27.59 0.34 o 0 1 2 1514.10 1482.91 6.17 o 1 1 2 1414.63 1391.03 5.49 o 2 1 2 2610.87 2439.12 12.14 o 3 1 2 376.51 389.53 4.11 o 4 1 2 389.73 398.18 1.56 o 5 1 2 169.11 178.30 1.34 o 6 1 2 4.57 4.11 0.37 o 7 1 2 44.00 42.73 0.89 o 8 1 2 15.34 13.05 0.33 o 9 1 2 61.91 62.10 0.64 o 10 1 2 19.01 18.15 0.41 o 11 1 2 46.95 48.75 0.72 o 12 1 2 0.36 0.41 0.12 o -13 2 2 1.65 1.80 0.18 o -12 2 2 0.18 0.24 0.20 o -11 2 2 1.18 1.36 0.26 o -10 2 2 4.55 5.76 0.34 o -9 2 2 0.03 -0.05 0.18 o -8 2 2 12.71 11.10 0.77 o -7 2 2 193.77 205.52 1.84 o -6 2 2 615.73 707.03 5.15 o -5 2 2 22.10 25.75 0.57 o -4 2 2 460.46 454.95 2.07 o -3 2 2 1591.00 1590.97 13.57 o -2 2 2 66.07 70.75 0.87 o -1 2 2 187.20 190.76 1.19 o 0 2 2 81.35 78.78 0.50 o 1 2 2 240.08 253.61 1.34 o 2 2 2 185.19 175.96 1.01 o 3 2 2 64.19 57.27 0.90 o 4 2 2 0.09 1.01 0.19 o 5 2 2 125.52 135.73 1.47 o 6 2 2 15.03 14.83 0.82 o 7 2 2 273.54 274.97 7.69 o 8 2 2 13.00 12.99 0.46 o 9 2 2 29.06 30.05 0.57 o 10 2 2 19.18 17.48 0.51 o 11 2 2 5.47 5.39 0.29 o 12 2 2 2.28 1.63 0.13 o -13 3 2 0.01 0.07 0.14 o -12 3 2 0.92 0.98 0.21 o -11 3 2 26.05 26.26 0.61 o -10 3 2 23.96 27.33 0.65 o -9 3 2 248.37 255.66 2.72 o -8 3 2 50.85 48.05 0.77 o -7 3 2 91.44 89.03 1.85 o -6 3 2 220.89 194.87 1.71 o -5 3 2 3084.36 2978.67 18.02 o -4 3 2 752.24 761.34 3.64 o -3 3 2 273.94 300.13 2.20 o -2 3 2 970.33 972.68 5.31 o -1 3 2 460.03 441.84 2.17 o 0 3 2 268.34 265.24 1.23 o 1 3 2 1982.79 1928.53 23.90 o 2 3 2 103.13 92.95 0.95 o 3 3 2 208.68 212.25 1.54 o 4 3 2 133.26 130.99 1.90 o 5 3 2 13.59 11.85 0.68 o 6 3 2 41.85 46.04 1.41 o 7 3 2 93.87 98.26 0.95 o 8 3 2 275.28 279.12 1.97 o 9 3 2 19.08 18.59 0.45 o 10 3 2 0.08 0.00 0.21 o 11 3 2 0.25 0.25 0.17 o 12 3 2 0.03 0.20 0.11 o -13 4 2 9.71 9.67 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