#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209850.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_2209850_Fobs loop_ _publ_author_name 'Whiteaker, Laura R.' 'Pal Chaudhuri, Urmila' 'Powell, Douglas R.' 'Houser, Robert P.' _publ_section_title ; 2,2,2-Triphenyl-N-(2-pyridylmethyl)acetamide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3339 _journal_page_last o3340 _journal_volume 62 _journal_year 2006 _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 106.657 _cell_angle_gamma 90.000 _cell_length_a 8.6013 _cell_length_b 17.8948 _cell_length_c 13.4072 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb2101IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' bh5034 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 0 279.49 328.72 6.54 o 4 0 0 181.49 186.55 2.61 o 6 0 0 109.47 136.03 7.38 o 8 0 0 134.22 138.23 2.95 o 10 0 0 437.54 500.25 11.10 o 1 1 0 14797.69 8973.03 315.62 o 2 1 0 195.89 216.35 2.95 o 3 1 0 344.07 326.00 3.72 o 4 1 0 69.40 72.66 0.93 o 5 1 0 1327.63 1483.95 13.58 o 6 1 0 557.57 563.48 5.71 o 7 1 0 77.08 71.49 1.05 o 8 1 0 11.89 12.35 1.24 o 9 1 0 16.33 16.38 0.93 o 10 1 0 60.20 65.05 1.66 o 0 2 0 3911.02 3757.23 71.96 o 1 2 0 2655.60 2742.29 27.75 o 2 2 0 461.98 447.51 5.19 o 3 2 0 2372.66 2522.68 25.51 o 4 2 0 1408.55 1452.01 14.03 o 5 2 0 200.88 198.67 2.12 o 6 2 0 53.38 49.04 1.40 o 7 2 0 18.87 25.83 2.17 o 8 2 0 204.56 208.29 2.88 o 9 2 0 286.74 275.45 4.12 o 10 2 0 0.05 0.03 0.77 o 1 3 0 118.63 104.38 1.19 o 2 3 0 8.47 6.84 0.44 o 3 3 0 780.11 797.19 7.68 o 4 3 0 612.97 670.62 7.55 o 5 3 0 7.65 11.92 0.70 o 6 3 0 627.91 617.11 6.89 o 7 3 0 656.96 672.98 8.18 o 8 3 0 98.48 101.53 1.61 o 9 3 0 89.51 95.45 1.80 o 10 3 0 46.57 49.76 1.47 o 1 4 0 2405.17 2422.58 24.63 o 2 4 0 1386.01 1368.52 13.76 o 3 4 0 19.63 26.48 0.57 o 4 4 0 383.85 423.87 4.42 o 5 4 0 848.84 876.62 8.48 o 6 4 0 175.55 188.42 4.55 o 7 4 0 42.95 39.62 1.58 o 8 4 0 82.57 81.76 1.39 o 9 4 0 1.69 0.45 0.64 o 1 5 0 636.21 567.52 5.79 o 2 5 0 2130.39 2096.63 21.25 o 3 5 0 685.01 704.20 7.68 o 4 5 0 217.65 245.57 2.83 o 5 5 0 559.16 600.89 6.68 o 6 5 0 6.72 7.60 0.67 o 7 5 0 657.22 657.39 8.02 o 8 5 0 1.23 2.36 0.55 o 9 5 0 13.28 12.11 0.88 o 0 6 0 2529.55 2350.93 50.22 o 1 6 0 9956.96 10150.62 123.96 o 2 6 0 289.90 242.38 2.91 o 3 6 0 1028.07 1077.57 10.89 o 4 6 0 1429.50 1523.03 14.50 o 5 6 0 346.59 361.59 4.11 o 6 6 0 388.99 351.03 4.42 o 7 6 0 60.53 58.41 1.80 o 8 6 0 10.40 10.17 0.61 o 9 6 0 97.10 106.62 1.74 o 1 7 0 1755.59 1777.53 18.00 o 2 7 0 197.65 189.58 2.04 o 3 7 0 410.11 428.83 4.46 o 4 7 0 7.01 9.11 0.32 o 5 7 0 76.59 67.31 1.00 o 6 7 0 90.58 83.52 1.23 o 7 7 0 186.24 196.17 2.66 o 8 7 0 28.31 24.27 0.79 o 9 7 0 16.76 18.34 0.76 o 0 8 0 276.20 268.48 7.13 o 1 8 0 9.33 12.43 0.40 o 2 8 0 507.45 529.10 5.45 o 3 8 0 74.84 82.87 0.99 o 4 8 0 107.03 78.98 1.18 o 5 8 0 163.30 169.73 2.10 o 6 8 0 263.20 262.90 3.37 o 7 8 0 5.73 4.38 0.50 o 8 8 0 211.67 206.99 2.98 o 9 8 0 5.28 9.21 0.72 o 1 9 0 64.19 62.73 0.77 o 2 9 0 244.20 225.57 2.41 o 3 9 0 11.72 12.46 0.36 o 4 9 0 16.92 22.85 0.69 o 5 9 0 11.62 9.78 0.55 o 6 9 0 381.16 374.31 5.13 o 7 9 0 117.35 114.48 1.94 o 8 9 0 57.90 63.37 1.24 o 9 9 0 74.55 68.38 1.49 o 0 10 0 1326.36 1435.93 20.56 o 1 10 0 2623.08 2856.46 28.82 o 2 10 0 621.64 628.58 6.47 o 3 10 0 0.99 1.25 0.25 o 4 10 0 216.71 185.46 2.66 o 5 10 0 204.95 200.67 2.91 o 6 10 0 195.58 185.67 2.78 o 7 10 0 26.11 24.64 0.85 o 8 10 0 24.25 26.64 0.93 o 9 10 0 6.62 4.58 0.97 o 1 11 0 1349.05 1338.29 13.59 o 2 11 0 193.06 191.93 2.10 o 3 11 0 9.73 4.77 0.40 o 4 11 0 236.79 210.23 2.99 o 5 11 0 176.31 166.99 2.50 o 6 11 0 208.91 191.79 2.87 o 7 11 0 21.99 18.89 0.79 o 8 11 0 0.34 0.46 0.53 o 0 12 0 68.53 51.48 0.99 o 1 12 0 252.32 209.09 2.27 o 2 12 0 456.49 439.90 4.87 o 3 12 0 488.29 479.72 6.33 o 4 12 0 675.01 657.93 8.61 o 5 12 0 811.78 806.76 10.54 o 6 12 0 128.18 119.42 1.99 o 7 12 0 56.17 52.88 1.22 o 8 12 0 181.81 178.69 3.22 o 1 13 0 28.85 28.38 0.51 o 2 13 0 379.26 359.43 4.34 o 3 13 0 497.21 470.82 6.23 o 4 13 0 234.81 228.16 3.24 o 5 13 0 6.86 4.44 0.52 o 6 13 0 26.47 21.77 0.80 o 7 13 0 14.28 10.93 0.71 o 8 13 0 32.87 28.00 1.13 o 0 14 0 127.02 121.42 2.01 o 1 14 0 528.37 507.46 5.59 o 2 14 0 843.49 757.07 9.80 o 3 14 0 54.03 46.43 0.96 o 4 14 0 836.67 837.71 10.90 o 5 14 0 64.80 65.19 1.29 o 6 14 0 159.89 157.73 2.50 o 7 14 0 77.58 75.31 1.53 o 1 15 0 120.76 143.29 1.76 o 2 15 0 1176.63 1202.53 15.41 o 3 15 0 615.71 582.80 7.68 o 4 15 0 78.20 70.59 1.33 o 5 15 0 126.10 113.19 1.90 o 6 15 0 3.78 3.51 0.56 o 7 15 0 1.19 -0.45 0.61 o 0 16 0 859.48 803.85 13.21 o 1 16 0 18.71 19.16 0.87 o 2 16 0 27.33 15.68 0.62 o 3 16 0 421.81 437.81 5.88 o 4 16 0 160.23 157.37 2.42 o 5 16 0 78.55 79.86 1.50 o 6 16 0 29.67 32.24 0.98 o 7 16 0 8.40 11.36 0.91 o 1 17 0 224.68 191.43 2.99 o 2 17 0 109.93 96.40 1.73 o 3 17 0 1.29 0.83 0.42 o 4 17 0 10.42 11.53 0.64 o 5 17 0 74.27 97.17 1.74 o 6 17 0 4.58 2.62 0.70 o 0 18 0 333.80 293.85 7.72 o 1 18 0 297.30 282.43 4.25 o 2 18 0 243.04 234.04 3.62 o 3 18 0 26.18 26.81 0.86 o 4 18 0 3.01 2.09 0.50 o 5 18 0 141.12 147.71 2.39 o 1 19 0 18.94 20.46 0.80 o 2 19 0 265.21 260.80 4.70 o 3 19 0 3.20 5.41 0.74 o 4 19 0 24.20 19.87 0.84 o 5 19 0 74.35 82.61 1.85 o 0 20 0 84.55 76.34 2.79 o 1 20 0 47.19 45.73 1.74 o 2 20 0 58.22 51.56 1.20 o 3 20 0 0.96 0.09 0.52 o 4 20 0 12.58 14.48 0.81 o 1 21 0 70.22 66.61 2.03 o 2 21 0 9.71 4.35 0.58 o 3 21 0 125.95 130.67 3.06 o 0 22 0 62.93 65.39 2.59 o -9 0 1 582.02 587.05 10.59 o -7 0 1 89.17 94.19 4.30 o -5 0 1 1025.30 1130.54 16.35 o -3 0 1 0.83 2.62 0.40 o -1 0 1 404.04 382.05 8.68 o 1 0 1 743.35 688.00 15.07 o 3 0 1 235.32 200.59 3.02 o 5 0 1 573.51 563.75 11.08 o 7 0 1 107.67 102.56 3.81 o 9 0 1 729.71 778.29 16.67 o -10 1 1 34.12 40.37 1.18 o -9 1 1 43.60 46.41 1.30 o -8 1 1 0.58 1.23 0.50 o -7 1 1 139.53 135.77 1.48 o -6 1 1 172.36 164.73 1.79 o -5 1 1 0.66 0.92 0.22 o -4 1 1 1385.80 1513.29 16.06 o -3 1 1 1568.48 1658.85 17.80 o -2 1 1 13289.24 12602.67 349.64 o -1 1 1 36.00 26.86 0.47 o 0 1 1 23.04 15.11 0.47 o 1 1 1 1167.97 1172.59 17.43 o 2 1 1 1862.69 2045.23 31.50 o 3 1 1 92.71 86.11 0.94 o 4 1 1 8.91 4.49 0.24 o 5 1 1 816.87 849.90 8.26 o 6 1 1 115.60 110.99 2.16 o 7 1 1 778.15 799.36 9.78 o 8 1 1 74.02 71.90 1.85 o 9 1 1 369.37 378.58 6.07 o -10 2 1 536.20 580.35 8.96 o -9 2 1 0.49 0.33 0.54 o -8 2 1 110.24 108.89 2.26 o -7 2 1 97.95 97.71 2.65 o -6 2 1 51.78 36.54 0.89 o -5 2 1 1294.07 1403.01 13.45 o -4 2 1 151.34 148.58 1.67 o -3 2 1 82.46 79.13 0.87 o -2 2 1 30.72 25.37 0.40 o -1 2 1 42.47 29.34 0.39 o 0 2 1 4577.75 4569.95 92.61 o 1 2 1 260.06 251.93 3.02 o 2 2 1 888.96 906.73 8.70 o 3 2 1 314.60 280.64 2.77 o 4 2 1 826.06 851.03 8.71 o 5 2 1 136.01 140.09 1.70 o 6 2 1 107.42 110.50 2.46 o 7 2 1 60.67 61.53 1.72 o 8 2 1 458.81 475.39 6.67 o 9 2 1 164.02 169.31 3.07 o -10 3 1 52.53 48.43 1.61 o -9 3 1 8.56 8.64 0.90 o -8 3 1 128.40 131.79 2.07 o -7 3 1 448.67 437.32 7.95 o -6 3 1 765.15 799.17 7.43 o -5 3 1 2.46 1.14 0.31 o -4 3 1 321.53 315.20 2.85 o -3 3 1 181.29 166.38 1.61 o -2 3 1 8351.02 9074.79 152.77 o -1 3 1 513.74 510.85 5.49 o 0 3 1 0.07 -0.17 0.17 o 1 3 1 2456.89 2404.48 28.29 o 2 3 1 3193.15 3279.73 38.54 o 3 3 1 21.60 22.19 0.82 o 4 3 1 2.34 8.34 0.31 o 5 3 1 318.20 324.25 3.46 o 6 3 1 17.97 18.84 1.18 o 7 3 1 791.90 799.66 9.03 o 8 3 1 0.57 -0.09 0.60 o 9 3 1 130.92 126.54 2.23 o -10 4 1 4.06 6.38 0.81 o -9 4 1 44.22 37.50 1.19 o -8 4 1 182.34 176.34 2.47 o -7 4 1 36.18 38.66 0.94 o -6 4 1 79.64 64.19 1.88 o -5 4 1 131.65 134.35 1.55 o -4 4 1 505.32 495.19 4.83 o -3 4 1 254.18 286.36 2.67 o -2 4 1 98.43 95.01 1.05 o -1 4 1 57.16 65.18 0.78 o 0 4 1 87.12 64.74 0.99 o 1 4 1 4916.33 5045.82 55.02 o 2 4 1 587.35 583.58 6.94 o 3 4 1 240.44 253.53 3.13 o 4 4 1 7.36 9.82 0.39 o 5 4 1 93.20 95.13 1.83 o 6 4 1 232.33 223.62 5.35 o 7 4 1 122.64 131.61 2.10 o 8 4 1 13.08 13.12 0.63 o 9 4 1 1.84 1.74 0.69 o -10 5 1 18.32 20.52 1.05 o -9 5 1 4.70 2.70 0.51 o -8 5 1 15.51 13.03 0.76 o -7 5 1 1.84 1.69 0.41 o -6 5 1 288.95 261.25 3.35 o -5 5 1 616.18 601.97 5.86 o -4 5 1 1032.34 1006.96 9.62 o -3 5 1 1024.56 1080.77 10.99 o -2 5 1 98.99 99.86 1.27 o -1 5 1 1024.63 989.07 10.59 o 0 5 1 31.33 37.15 0.87 o 1 5 1 619.69 573.29 5.86 o 2 5 1 3126.43 3365.68 36.20 o 3 5 1 586.92 639.33 7.63 o 4 5 1 317.37 343.23 4.23 o 5 5 1 272.26 303.24 5.40 o 6 5 1 779.77 802.69 9.68 o 7 5 1 177.81 177.66 2.46 o 8 5 1 237.83 252.04 3.15 o 9 5 1 30.88 25.10 1.10 o -9 6 1 51.98 46.12 1.05 o -8 6 1 1103.26 1140.26 13.39 o -7 6 1 14.98 13.09 0.59 o -6 6 1 516.17 525.10 5.90 o -5 6 1 1323.22 1304.61 13.21 o -4 6 1 206.27 216.75 2.20 o -3 6 1 19.13 16.96 0.42 o -2 6 1 247.25 237.74 2.65 o -1 6 1 685.99 653.63 7.04 o 0 6 1 4698.69 4582.19 74.44 o 1 6 1 3789.90 3828.08 38.80 o 2 6 1 22.03 27.53 0.51 o 3 6 1 1212.69 1285.20 13.93 o 4 6 1 9.95 13.46 0.44 o 5 6 1 123.63 123.19 1.73 o 6 6 1 1112.35 1120.13 13.36 o 7 6 1 43.85 42.15 0.93 o 8 6 1 18.87 15.24 0.77 o 9 6 1 160.03 169.08 3.20 o -9 7 1 84.34 79.75 1.59 o -8 7 1 76.25 65.09 1.23 o -7 7 1 71.14 65.48 1.18 o -6 7 1 234.80 246.64 3.16 o -5 7 1 215.14 197.95 5.36 o -4 7 1 163.90 171.80 2.05 o -3 7 1 165.23 184.87 2.13 o -2 7 1 759.19 752.22 8.12 o -1 7 1 160.33 192.64 2.64 o 0 7 1 20.26 26.71 0.63 o 1 7 1 276.90 279.23 2.93 o 2 7 1 1429.81 1480.03 16.63 o 3 7 1 165.79 169.10 2.01 o 4 7 1 254.25 266.41 3.09 o 5 7 1 37.04 31.50 0.65 o 6 7 1 479.10 490.01 5.57 o 7 7 1 47.26 49.97 1.03 o 8 7 1 145.71 143.53 2.39 o 9 7 1 71.70 69.05 1.27 o -9 8 1 333.04 364.32 5.16 o -8 8 1 0.21 1.03 0.46 o -7 8 1 808.63 842.71 10.00 o -6 8 1 262.03 256.60 4.15 o -5 8 1 86.86 74.18 1.29 o -4 8 1 19.12 19.34 0.49 o -3 8 1 440.77 465.64 6.42 o -2 8 1 0.38 3.89 0.23 o -1 8 1 47.61 39.74 0.82 o 0 8 1 3377.41 3654.75 42.39 o 1 8 1 207.30 171.44 1.89 o 2 8 1 21.83 29.57 0.50 o 3 8 1 1.85 1.55 0.52 o 4 8 1 62.63 53.96 0.84 o 5 8 1 109.90 106.22 1.44 o 6 8 1 124.67 120.77 1.78 o 7 8 1 165.95 174.80 2.45 o 8 8 1 45.34 42.49 1.03 o 9 8 1 243.30 252.05 3.21 o -9 9 1 1.26 0.70 0.64 o -8 9 1 2.90 2.87 0.56 o -7 9 1 12.26 10.74 0.67 o -6 9 1 874.99 881.64 11.47 o -5 9 1 224.03 205.22 2.94 o -4 9 1 178.73 170.12 3.09 o -3 9 1 41.52 44.17 0.67 o -2 9 1 406.43 429.15 4.72 o -1 9 1 3863.54 4385.75 46.84 o 0 9 1 262.01 250.70 2.64 o 1 9 1 3781.75 3940.18 39.82 o 2 9 1 812.84 838.28 8.56 o 3 9 1 415.88 423.21 5.16 o 4 9 1 106.59 106.04 1.52 o 5 9 1 10.22 10.58 0.50 o 6 9 1 995.45 987.72 11.62 o 7 9 1 117.39 113.68 1.77 o 8 9 1 66.42 67.28 1.30 o 9 9 1 22.73 24.34 0.88 o -9 10 1 6.63 5.19 0.74 o -8 10 1 215.37 211.85 3.64 o -7 10 1 22.07 18.80 0.77 o -6 10 1 31.62 31.72 0.87 o -5 10 1 481.81 482.98 6.43 o -4 10 1 110.36 102.10 1.61 o -3 10 1 1218.71 1233.80 13.30 o -2 10 1 74.76 50.36 1.02 o -1 10 1 40.42 35.80 0.59 o 0 10 1 115.04 138.53 1.54 o 1 10 1 201.11 196.53 3.16 o 2 10 1 251.09 235.07 2.52 o 3 10 1 1.17 1.48 0.44 o 4 10 1 13.86 14.88 1.08 o 5 10 1 689.98 687.58 9.03 o 6 10 1 352.84 344.70 4.78 o 7 10 1 22.74 18.54 0.79 o 8 10 1 5.58 4.90 0.63 o -8 11 1 83.21 70.20 1.67 o -7 11 1 2.11 1.61 0.51 o -6 11 1 149.99 151.19 2.35 o -5 11 1 145.78 142.23 2.19 o -4 11 1 1094.18 1112.49 14.30 o -3 11 1 34.98 33.79 1.12 o -2 11 1 167.33 166.01 1.95 o -1 11 1 77.00 75.20 0.93 o 0 11 1 407.74 397.66 4.15 o 1 11 1 3.61 4.03 0.32 o 2 11 1 3.29 9.16 0.33 o 3 11 1 34.89 37.65 0.72 o 4 11 1 416.21 433.75 5.80 o 5 11 1 120.40 119.00 1.93 o 6 11 1 18.16 15.34 0.87 o 7 11 1 84.58 85.13 1.62 o 8 11 1 26.66 22.30 0.90 o -8 12 1 0.49 0.30 0.62 o -7 12 1 0.24 0.28 0.58 o -6 12 1 320.43 318.80 5.07 o -5 12 1 58.07 60.11 1.19 o -4 12 1 749.25 730.39 9.52 o -3 12 1 651.64 639.76 8.18 o -2 12 1 126.01 108.97 1.37 o -1 12 1 81.29 72.38 0.92 o 0 12 1 424.33 437.88 4.56 o 1 12 1 29.56 26.19 0.51 o 2 12 1 7.10 10.44 0.49 o 3 12 1 173.72 159.34 2.32 o 4 12 1 4.38 6.89 0.52 o 5 12 1 402.36 394.61 5.38 o 6 12 1 22.43 21.52 0.80 o 7 12 1 32.91 36.86 1.04 o 8 12 1 3.10 2.35 0.60 o -8 13 1 0.01 -0.40 0.63 o -7 13 1 83.37 82.18 1.82 o -6 13 1 0.07 0.19 0.48 o -5 13 1 281.81 277.56 3.91 o -4 13 1 41.21 42.28 0.93 o -3 13 1 10.10 8.64 0.48 o -2 13 1 86.77 78.13 1.06 o -1 13 1 895.02 917.56 9.93 o 0 13 1 143.62 131.68 1.51 o 1 13 1 416.79 434.67 4.55 o 2 13 1 146.02 134.95 2.00 o 3 13 1 394.83 348.85 4.71 o 4 13 1 419.98 420.55 5.66 o 5 13 1 94.10 91.89 1.62 o 6 13 1 347.27 352.17 4.93 o 7 13 1 2.24 2.29 0.55 o 8 13 1 48.71 52.11 1.30 o -8 14 1 74.26 85.17 1.95 o -7 14 1 9.91 10.16 0.84 o -6 14 1 617.98 620.93 8.27 o -5 14 1 31.54 28.74 0.84 o -4 14 1 8.74 4.36 0.47 o -3 14 1 130.32 128.38 1.96 o -2 14 1 401.57 403.45 4.85 o -1 14 1 784.07 747.20 8.15 o 0 14 1 0.41 2.39 0.47 o 1 14 1 1.09 2.03 0.30 o 2 14 1 96.56 96.41 1.54 o 3 14 1 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