#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209849.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_2209849_Fobs loop_ _publ_author_name 'Whiteaker, Laura R.' 'Pal Chaudhuri, Urmila' 'Powell, Douglas R.' 'Houser, Robert P.' _publ_section_title ; 2-Phenyl-N-(2-pyridylmethyl)acetamide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3337 _journal_page_last o3338 _journal_volume 62 _journal_year 2006 _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 99.106 _cell_angle_gamma 90.000 _cell_length_a 13.4140 _cell_length_b 9.2478 _cell_length_c 19.2800 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bh5051 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.58 _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+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 2 0 0 1630.23 1556.82 23.80 o 3 0 0 2371.02 2420.49 29.66 o 4 0 0 233.80 243.85 3.51 o 5 0 0 7868.35 7710.85 118.98 o 6 0 0 124.81 114.14 1.79 o 7 0 0 9.30 18.09 0.56 o 8 0 0 25.56 26.86 0.83 o 9 0 0 1947.40 2063.31 22.99 o 10 0 0 175.38 144.30 3.68 o 11 0 0 3007.61 3083.05 52.10 o 12 0 0 694.50 718.92 13.28 o 13 0 0 0.91 1.15 0.79 o 14 0 0 349.55 354.75 8.44 o 15 0 0 326.71 339.32 7.46 o 16 0 0 241.66 238.74 5.92 o 1 1 0 1871.30 1821.10 15.84 o 2 1 0 5239.47 5007.34 43.49 o 3 1 0 22130.37 18842.26 620.35 o 4 1 0 2114.18 2148.87 17.72 o 5 1 0 531.50 536.93 4.62 o 6 1 0 24.11 22.87 0.46 o 7 1 0 251.73 312.59 3.03 o 8 1 0 2904.98 3087.87 25.52 o 9 1 0 3299.57 3335.16 27.61 o 10 1 0 161.10 150.21 2.04 o 11 1 0 547.46 542.09 7.21 o 12 1 0 427.73 428.38 6.00 o 13 1 0 575.63 567.63 7.74 o 14 1 0 287.36 270.82 4.33 o 15 1 0 70.06 68.37 1.93 o 16 1 0 2.43 2.48 0.76 o 1 2 0 3983.75 3916.33 33.89 o 2 2 0 16.63 5.86 0.43 o 3 2 0 561.27 550.81 4.93 o 4 2 0 8824.63 8896.02 76.94 o 5 2 0 13858.53 14503.36 125.55 o 6 2 0 41.65 57.18 0.86 o 7 2 0 52.80 76.28 1.00 o 8 2 0 3.31 3.51 0.28 o 9 2 0 250.61 239.56 3.75 o 10 2 0 0.50 1.24 0.36 o 11 2 0 243.02 249.75 3.37 o 12 2 0 232.93 225.12 3.59 o 13 2 0 10.61 12.08 0.89 o 14 2 0 25.25 27.08 2.55 o 15 2 0 122.92 108.44 2.42 o 16 2 0 54.41 49.32 1.69 o 1 3 0 8550.33 8456.51 73.24 o 2 3 0 471.90 443.80 4.31 o 3 3 0 3043.67 2983.39 25.80 o 4 3 0 4567.56 4760.30 41.11 o 5 3 0 1194.33 1310.01 11.57 o 6 3 0 241.19 274.61 2.72 o 7 3 0 22.36 31.87 0.64 o 8 3 0 469.17 494.45 4.71 o 9 3 0 0.20 1.07 0.32 o 10 3 0 169.83 161.00 2.22 o 11 3 0 0.96 0.97 0.46 o 12 3 0 16.40 18.77 0.95 o 13 3 0 0.69 0.74 0.54 o 14 3 0 18.59 22.53 1.37 o 15 3 0 367.45 390.81 5.94 o 0 4 0 150.60 181.67 3.11 o 1 4 0 427.72 440.90 4.07 o 2 4 0 478.40 468.19 4.07 o 3 4 0 58.88 57.69 0.79 o 4 4 0 7058.07 7381.36 63.67 o 5 4 0 3232.65 3536.44 39.50 o 6 4 0 160.79 130.71 1.52 o 7 4 0 52.88 69.23 1.09 o 8 4 0 0.56 1.98 0.31 o 9 4 0 19.39 21.50 0.71 o 10 4 0 106.25 90.32 1.54 o 11 4 0 16.53 11.68 0.66 o 12 4 0 381.48 361.56 4.73 o 13 4 0 65.58 63.34 2.10 o 14 4 0 23.41 15.71 1.01 o 15 4 0 46.27 45.89 1.58 o 1 5 0 2024.64 2183.60 17.90 o 2 5 0 207.33 189.56 1.87 o 3 5 0 578.75 574.17 5.32 o 4 5 0 2535.54 2607.50 22.77 o 5 5 0 1171.24 1159.83 10.39 o 6 5 0 598.33 594.60 5.59 o 7 5 0 256.80 234.69 5.47 o 8 5 0 231.25 222.73 4.66 o 9 5 0 32.23 26.93 0.82 o 10 5 0 267.87 212.16 2.84 o 11 5 0 0.01 0.61 0.45 o 12 5 0 1.70 4.03 0.66 o 13 5 0 14.40 17.49 1.18 o 14 5 0 0.45 0.88 0.70 o 0 6 0 32.62 24.26 1.24 o 1 6 0 116.24 87.74 1.25 o 2 6 0 58.43 59.09 0.92 o 3 6 0 29.34 32.85 0.74 o 4 6 0 10.55 6.34 0.45 o 5 6 0 109.75 110.51 1.81 o 6 6 0 160.53 162.96 2.10 o 7 6 0 814.90 828.76 8.31 o 8 6 0 238.73 235.77 3.36 o 9 6 0 225.98 217.43 3.21 o 10 6 0 58.68 52.70 1.35 o 11 6 0 17.65 17.49 0.91 o 12 6 0 89.46 70.63 1.98 o 13 6 0 156.86 153.36 3.44 o 1 7 0 15.82 10.24 0.61 o 2 7 0 98.40 101.20 1.55 o 3 7 0 26.32 27.95 0.88 o 4 7 0 460.57 468.33 5.48 o 5 7 0 4003.56 4117.96 46.12 o 6 7 0 1077.66 1123.08 12.13 o 7 7 0 489.77 493.71 5.84 o 8 7 0 9.83 10.01 0.88 o 9 7 0 17.68 15.93 0.85 o 10 7 0 10.41 12.49 0.83 o 11 7 0 15.49 18.07 0.94 o 12 7 0 14.57 23.43 1.41 o 0 8 0 224.26 189.33 4.78 o 1 8 0 0.23 0.26 0.42 o 2 8 0 4.65 4.40 0.50 o 3 8 0 2.90 2.50 0.52 o 4 8 0 479.95 491.83 5.83 o 5 8 0 134.74 136.01 2.21 o 6 8 0 397.50 383.02 6.28 o 7 8 0 171.94 169.41 3.22 o 8 8 0 178.60 165.28 3.22 o 9 8 0 30.27 29.78 1.48 o 10 8 0 8.98 10.48 0.98 o 11 8 0 7.13 6.15 1.09 o 1 9 0 257.59 232.15 4.15 o 2 9 0 56.66 63.43 1.81 o 3 9 0 9.21 9.85 0.90 o 4 9 0 706.32 734.49 10.56 o 5 9 0 368.44 372.45 5.98 o 6 9 0 124.95 114.43 2.99 o 7 9 0 0.55 0.93 1.25 o 8 9 0 8.36 6.40 1.25 o 9 9 0 14.76 19.13 1.78 o 10 9 0 99.38 130.54 4.33 o 0 10 0 72.13 73.39 2.98 o 1 10 0 242.47 235.28 4.30 o 2 10 0 42.57 35.75 1.49 o 3 10 0 50.75 44.69 1.97 o 4 10 0 15.20 14.04 1.34 o 5 10 0 99.73 99.61 2.83 o 6 10 0 7.00 5.42 1.34 o 7 10 0 11.06 15.21 1.69 o 1 11 0 167.27 181.90 4.37 o 2 11 0 185.43 206.70 4.14 o 3 11 0 5.20 7.49 1.03 o 4 11 0 245.05 265.75 5.98 o -16 1 1 24.05 22.28 1.26 o -15 1 1 8.35 9.13 0.91 o -14 1 1 14.99 16.14 0.96 o -13 1 1 0.00 -0.25 0.55 o -12 1 1 23.84 24.44 1.06 o -11 1 1 102.75 98.25 1.94 o -10 1 1 479.24 462.72 4.81 o -9 1 1 94.33 83.23 1.23 o -8 1 1 203.00 201.07 2.12 o -7 1 1 168.91 159.98 1.71 o -6 1 1 13.97 9.96 0.31 o -5 1 1 115.56 105.98 1.10 o -4 1 1 1657.91 1593.16 13.19 o -3 1 1 472.58 462.01 3.93 o -2 1 1 398.32 368.76 3.30 o -1 1 1 767.86 734.18 6.39 o 0 1 1 99.73 94.32 1.11 o 1 1 1 260.78 289.87 2.97 o 2 1 1 3868.89 3602.29 31.22 o 3 1 1 177.97 178.72 1.70 o 4 1 1 776.86 791.68 6.62 o 5 1 1 195.28 207.85 2.04 o 6 1 1 2653.37 2991.78 24.66 o 7 1 1 236.15 248.90 2.36 o 8 1 1 2.02 1.67 0.25 o 9 1 1 2.98 5.65 0.44 o 10 1 1 266.22 271.69 3.53 o 11 1 1 642.98 637.65 7.49 o 12 1 1 652.38 659.31 8.70 o 13 1 1 23.04 20.62 1.02 o 14 1 1 5.11 5.16 0.70 o 15 1 1 7.33 10.11 1.01 o 16 1 1 37.89 47.58 1.64 o -16 2 1 85.51 83.38 2.19 o -15 2 1 0.77 0.16 0.58 o -14 2 1 6.19 6.46 0.71 o -13 2 1 37.01 41.26 1.33 o -12 2 1 120.46 114.57 2.25 o -11 2 1 105.98 116.40 2.00 o -10 2 1 213.11 207.27 2.64 o -9 2 1 418.57 380.80 9.57 o -8 2 1 13.07 14.60 0.47 o -7 2 1 35.33 58.13 0.96 o -6 2 1 12.91 11.76 0.36 o -5 2 1 58.02 52.58 0.72 o -4 2 1 459.28 454.63 4.15 o -3 2 1 4190.79 4212.28 36.38 o -2 2 1 6923.73 6497.84 56.36 o -1 2 1 2781.60 2782.80 24.10 o 0 2 1 427.89 412.45 4.33 o 1 2 1 2081.79 2108.28 18.30 o 2 2 1 16211.68 14630.18 207.79 o 3 2 1 517.48 560.47 5.04 o 4 2 1 8092.66 8208.01 70.96 o 5 2 1 80.58 76.67 1.36 o 6 2 1 36.28 45.87 0.69 o 7 2 1 214.86 212.92 2.20 o 8 2 1 278.62 294.88 2.96 o 9 2 1 323.62 270.81 3.55 o 10 2 1 135.07 137.50 2.10 o 11 2 1 0.00 0.42 0.40 o 12 2 1 0.98 1.00 0.57 o 13 2 1 236.67 213.11 3.94 o 14 2 1 9.23 11.02 1.21 o 15 2 1 42.87 54.89 1.67 o -15 3 1 0.29 1.18 0.61 o -14 3 1 0.02 1.01 0.56 o -13 3 1 68.85 62.59 1.66 o -12 3 1 9.97 15.65 0.90 o -11 3 1 112.16 84.90 1.49 o -10 3 1 158.59 153.24 2.14 o -9 3 1 188.67 177.80 2.17 o -8 3 1 55.89 54.75 0.87 o -7 3 1 97.05 85.21 1.19 o -6 3 1 17.30 38.32 0.81 o -5 3 1 2459.13 2529.46 22.02 o -4 3 1 1163.22 1187.97 10.48 o -3 3 1 2405.19 2465.04 22.84 o -2 3 1 474.85 467.77 4.00 o -1 3 1 1711.03 1828.59 15.90 o 0 3 1 1292.00 1234.87 10.83 o 1 3 1 12839.16 12297.97 99.92 o 2 3 1 19.49 23.88 0.63 o 3 3 1 1494.23 1471.79 12.93 o 4 3 1 1315.35 1302.21 11.47 o 5 3 1 1997.55 1994.22 17.44 o 6 3 1 2175.72 2619.71 22.83 o 7 3 1 778.55 904.13 8.18 o 8 3 1 8.58 6.81 0.38 o 9 3 1 96.79 100.33 1.43 o 10 3 1 1084.54 1082.41 11.28 o 11 3 1 2035.35 1890.92 20.76 o 12 3 1 165.90 165.65 2.58 o 13 3 1 41.36 46.04 1.41 o 14 3 1 33.19 29.66 1.21 o 15 3 1 28.00 34.93 1.40 o -15 4 1 86.11 110.74 2.52 o -14 4 1 90.19 95.11 2.20 o -13 4 1 14.99 7.97 0.76 o -12 4 1 78.14 61.94 1.61 o -11 4 1 27.56 34.78 0.97 o -10 4 1 215.48 188.62 2.55 o -9 4 1 166.31 158.54 2.18 o -8 4 1 189.35 159.16 2.62 o -7 4 1 1.61 0.83 0.30 o -6 4 1 427.80 440.99 4.21 o -5 4 1 3.69 4.81 0.37 o -4 4 1 434.11 453.02 4.24 o -3 4 1 23.34 26.90 0.63 o -2 4 1 199.28 176.56 1.82 o -1 4 1 849.02 906.94 8.08 o 0 4 1 2.21 1.04 0.26 o 1 4 1 35.23 38.56 0.58 o 2 4 1 3337.27 3515.21 30.44 o 3 4 1 592.25 636.65 7.01 o 4 4 1 2136.31 2238.36 19.55 o 5 4 1 0.95 2.12 0.25 o 6 4 1 1185.02 1200.05 10.72 o 7 4 1 564.36 578.13 5.77 o 8 4 1 148.85 153.65 3.05 o 9 4 1 56.84 59.75 1.15 o 10 4 1 661.60 600.05 6.59 o 11 4 1 113.78 106.57 1.90 o 12 4 1 27.07 18.94 0.88 o 13 4 1 0.97 0.53 0.54 o 14 4 1 152.13 154.92 3.03 o 15 4 1 26.45 28.42 1.32 o -14 5 1 13.32 14.49 1.19 o -13 5 1 39.96 39.10 1.59 o -12 5 1 35.14 41.16 1.12 o -11 5 1 311.57 277.16 3.56 o -10 5 1 37.49 39.19 1.00 o -9 5 1 20.92 18.89 0.72 o -8 5 1 14.14 17.18 0.74 o -7 5 1 118.91 117.18 1.65 o -6 5 1 40.53 31.56 0.93 o -5 5 1 2.93 1.95 0.37 o -4 5 1 948.41 973.38 9.36 o -3 5 1 872.18 892.98 8.05 o -2 5 1 35.60 29.59 0.52 o -1 5 1 233.10 223.81 2.46 o 0 5 1 3.73 9.53 1.38 o 1 5 1 2346.08 2627.79 22.88 o 2 5 1 652.76 651.93 5.60 o 3 5 1 986.76 1022.22 9.17 o 4 5 1 0.09 0.64 0.41 o 5 5 1 2415.96 2462.97 21.56 o 6 5 1 3687.32 3723.71 32.40 o 7 5 1 357.45 371.54 3.75 o 8 5 1 166.88 163.68 2.09 o 9 5 1 9.04 7.70 0.53 o 10 5 1 388.37 335.92 4.52 o 11 5 1 655.47 571.40 7.15 o 12 5 1 211.06 196.09 3.39 o 13 5 1 63.53 61.99 2.02 o 14 5 1 1.59 4.31 0.89 o -13 6 1 56.41 73.83 2.24 o -12 6 1 31.06 36.64 1.22 o -11 6 1 11.09 15.90 0.87 o -10 6 1 3.30 4.44 0.58 o -9 6 1 16.53 16.54 0.81 o -8 6 1 0.23 0.87 0.41 o -7 6 1 507.21 493.24 6.73 o -6 6 1 256.42 270.55 3.10 o -5 6 1 58.03 46.78 0.93 o -4 6 1 456.07 432.79 4.54 o -3 6 1 625.40 647.35 6.49 o -2 6 1 0.01 0.85 0.26 o -1 6 1 310.46 313.22 3.39 o 0 6 1 23.05 23.95 0.61 o 1 6 1 59.38 52.05 0.98 o 2 6 1 15.85 10.93 0.45 o 3 6 1 23.32 17.39 0.61 o 4 6 1 539.48 496.35 5.13 o 5 6 1 143.18 134.67 1.80 o 6 6 1 1303.03 1315.70 12.75 o 7 6 1 5.94 7.28 0.55 o 8 6 1 126.96 116.05 2.03 o 9 6 1 48.74 50.25 1.29 o 10 6 1 42.53 38.88 1.43 o 11 6 1 2.10 2.61 0.71 o 12 6 1 31.32 37.24 1.33 o 13 6 1 18.59 16.05 1.21 o -12 7 1 29.40 21.99 1.51 o -11 7 1 11.52 12.57 1.01 o -10 7 1 139.69 137.62 2.85 o -9 7 1 19.70 18.82 1.11 o -8 7 1 112.15 115.18 2.44 o -7 7 1 5.87 5.88 0.65 o -6 7 1 276.83 267.01 3.51 o -5 7 1 81.71 82.43 1.58 o -4 7 1 266.58 254.70 3.86 o -3 7 1 1.54 3.60 0.88 o -2 7 1 8.06 10.06 0.57 o -1 7 1 11.84 12.99 0.65 o 0 7 1 118.76 132.53 2.22 o 1 7 1 8.83 7.47 0.78 o 2 7 1 93.72 92.14 1.48 o 3 7 1 5.17 6.90 0.53 o 4 7 1 5.64 4.97 0.53 o 5 7 1 1809.22 1768.35 20.16 o 6 7 1 3682.59 3779.18 37.98 o 7 7 1 1.03 2.26 0.50 o 8 7 1 25.61 23.22 0.96 o 9 7 1 153.89 158.61 2.64 o 10 7 1 84.08 76.87 1.72 o 11 7 1 219.50 225.56 3.52 o 12 7 1 61.39 61.97 1.76 o -11 8 1 27.73 33.35 1.50 o -10 8 1 45.78 51.99 1.74 o -9 8 1 0.01 3.30 1.28 o -8 8 1 16.99 16.35 1.07 o -7 8 1 35.56 31.28 1.17 o -6 8 1 0.54 1.44 0.53 o -5 8 1 60.94 60.97 1.39 o -4 8 1 77.40 78.67 1.59 o -3 8 1 137.26 144.82 2.50 o -2 8 1 50.24 55.34 1.89 o -1 8 1 4.65 4.47 0.60 o 0 8 1 199.13 158.17 4.81 o 1 8 1 605.27 581.11 6.70 o 2 8 1 28.83 22.36 1.04 o 3 8 1 72.77 73.69 1.50 o 4 8 1 269.42 276.37 5.09 o 5 8 1 146.67 150.37 2.64 o 6 8 1 27.57 21.08 1.03 o 7 8 1 10.01 9.49 1.06 o 8 8 1 159.20 146.18 3.48 o 9 8 1 8.58 13.76 1.26 o 10 8 1 22.28 18.43 1.40 o 11 8 1 73.80 116.27 3.25 o -10 9 1 97.30 109.02 3.96 o -9 9 1 1.78 1.32 1.06 o -8 9 1 4.07 6.30 1.26 o -7 9 1 3.24 4.29 1.09 o -6 9 1 151.59 131.12 4.83 o -5 9 1 23.90 24.32 1.23 o -4 9 1 22.67 23.90 1.10 o -3 9 1 0.03 0.77 0.54 o -2 9 1 0.00 0.83 0.55 o -1 9 1 228.95 207.57 3.34 o 0 9 1 6.68 3.07 0.69 o 1 9 1 2.66 1.13 0.57 o 2 9 1 295.46 281.27 4.21 o 3 9 1 11.34 12.88 0.91 o 4 9 1 48.96 42.41 1.50 o 5 9 1 71.63 59.55 1.61 o 6 9 1 29.51 25.39 1.29 o 7 9 1 182.30 182.73 4.17 o 8 9 1 18.70 25.51 1.58 o 9 9 1 183.35 195.60 4.49 o -7 10 1 10.50 8.09 1.44 o -6 10 1 124.09 158.29 3.90 o -5 10 1 0.10 1.13 0.76 o -4 10 1 373.40 402.64 8.13 o -3 10 1 330.14 333.09 9.81 o -2 10 1 182.19 186.92 4.03 o -1 10 1 37.65 29.71 1.39 o 0 10 1 341.28 316.45 5.75 o 1 10 1 222.90 211.08 3.99 o 2 10 1 20.47 16.71 1.16 o 3 10 1 73.02 72.03 2.83 o 4 10 1 38.64 43.33 1.62 o 5 10 1 564.78 634.70 9.54 o 6 10 1 45.44 40.64 2.37 o 7 10 1 124.23 137.16 4.49 o -4 11 1 4.78 5.57 0.98 o -3 11 1 1.44 3.22 0.91 o -2 11 1 32.47 27.59 1.45 o -1 11 1 30.57 21.30 1.38 o 0 11 1 83.05 100.81 2.64 o 1 11 1 28.85 32.91 1.57 o 2 11 1 138.25 129.60 3.08 o 3 11 1 121.39 143.55 3.26 o 4 11 1 11.45 11.52 1.14 o -16 0 2 143.29 145.10 4.24 o -15 0 2 24.79 28.52 1.76 o -14 0 2 8.07 10.41 1.22 o -13 0 2 9.13 8.22 1.10 o -12 0 2 12.20 7.56 1.04 o -11 0 2 37.51 31.69 1.50 o -10 0 2 200.09 177.88 3.37 o -9 0 2 700.70 696.05 9.06 o -8 0 2 1607.42 1740.55 21.66 o -7 0 2 1244.44 1306.18 16.34 o -6 0 2 72.32 53.77 1.01 o -5 0 2 285.20 259.15 3.48 o -4 0 2 52.33 42.50 0.95 o -3 0 2 757.33 703.49 10.73 o -2 0 2 928.46 889.44 12.67 o -1 0 2 59.42 20.83 0.84 o 0 0 2 211.94 195.47 3.03 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