#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205170.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_2205170_Fobs loop_ _publ_author_name 'Rajagopal, K.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; DL-Phenylalaninium trichloroacetate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o203 _journal_page_last o205 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.354 _cell_angle_gamma 90.000 _cell_length_a 18.8381 _cell_length_b 16.5571 _cell_length_c 10.0652 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file wk6038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTCA in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.91 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 18.07 52.58 3.29 o 4 0 0 46781.82 46146.95 93.04 o 6 0 0 2018.32 2136.72 27.76 o 8 0 0 3912.94 3351.02 38.61 o 10 0 0 1879.92 1899.45 34.44 o 12 0 0 3894.64 3756.26 53.37 o 14 0 0 108.97 33.24 20.88 o 16 0 0 0.09 0.03 22.22 o 18 0 0 0.11 19.61 25.09 o 20 0 0 445.86 417.97 16.71 o 3 1 0 5253.07 5215.80 226.63 o 5 1 0 34662.64 34410.52 1037.96 o 7 1 0 6514.86 6680.13 107.92 o 9 1 0 4.82 17.75 9.20 o 11 1 0 567.17 575.58 12.31 o 13 1 0 19.17 31.16 14.52 o 15 1 0 224.48 201.22 7.90 o 17 1 0 1.11 19.02 15.90 o 19 1 0 25.44 18.17 19.19 o 0 2 0 20064.67 23414.27 33.86 o 2 2 0 14707.94 14823.98 45.29 o 4 2 0 132.95 51.62 5.55 o 6 2 0 9626.62 9004.68 54.29 o 8 2 0 3635.34 3370.84 39.33 o 10 2 0 6744.41 6675.82 61.99 o 12 2 0 3579.47 3402.54 51.52 o 14 2 0 566.67 799.24 23.21 o 16 2 0 5.32 0.03 21.70 o 18 2 0 131.06 175.47 13.42 o 20 2 0 6.23 0.00 25.54 o 1 3 0 3147.35 3122.52 23.93 o 3 3 0 5214.92 5630.21 35.67 o 5 3 0 6131.00 5692.03 42.11 o 7 3 0 1316.59 1221.15 25.57 o 9 3 0 265.32 184.68 7.12 o 11 3 0 3573.22 3372.79 48.37 o 13 3 0 147.59 120.80 9.82 o 15 3 0 263.44 329.00 12.02 o 17 3 0 150.04 253.83 13.15 o 19 3 0 0.03 6.06 24.99 o 0 4 0 51.06 131.42 5.31 o 2 4 0 5441.64 6072.89 39.16 o 4 4 0 6777.81 6650.25 45.01 o 6 4 0 9749.84 9266.55 59.67 o 8 4 0 1808.91 1901.89 32.66 o 10 4 0 5825.60 5452.99 58.64 o 12 4 0 2191.91 2266.49 44.30 o 14 4 0 11.41 9.17 21.39 o 16 4 0 119.63 97.01 11.30 o 18 4 0 30.97 42.07 25.98 o 20 4 0 2.32 12.46 25.85 o 1 5 0 96881.60 99438.69 161.64 o 3 5 0 12081.94 11279.93 59.02 o 5 5 0 67.53 73.63 5.96 o 7 5 0 1653.19 1454.65 29.13 o 9 5 0 1744.66 1550.36 32.35 o 11 5 0 1991.70 1846.19 39.61 o 13 5 0 98.46 187.01 10.65 o 15 5 0 1.83 0.10 21.87 o 17 5 0 103.02 266.70 13.66 o 19 5 0 260.56 252.36 15.06 o 0 6 0 6549.51 6792.34 47.99 o 2 6 0 4014.13 4364.18 40.22 o 4 6 0 754.51 563.73 16.64 o 6 6 0 160.69 170.41 7.05 o 8 6 0 1047.84 1133.72 28.48 o 10 6 0 72.79 53.68 8.08 o 12 6 0 81.65 31.77 22.70 o 14 6 0 5.70 9.41 23.45 o 16 6 0 57.92 84.89 11.06 o 18 6 0 102.45 117.52 13.38 o 1 7 0 29852.48 30560.52 108.07 o 3 7 0 1221.11 1113.01 24.34 o 5 7 0 1031.53 1058.38 25.16 o 7 7 0 10203.62 9557.93 73.63 o 9 7 0 365.54 352.66 9.52 o 11 7 0 2587.50 2510.77 47.27 o 13 7 0 663.56 446.96 13.73 o 15 7 0 252.13 236.75 12.49 o 17 7 0 94.71 191.18 13.38 o 19 7 0 12.41 0.03 26.15 o 0 8 0 34.91 95.81 6.40 o 2 8 0 11.44 7.15 13.08 o 4 8 0 488.48 461.10 14.04 o 6 8 0 720.40 818.38 22.90 o 8 8 0 138.16 129.09 8.42 o 10 8 0 242.87 281.80 10.54 o 12 8 0 30.55 36.97 23.17 o 14 8 0 14.88 5.68 22.87 o 16 8 0 164.99 146.55 13.18 o 18 8 0 0.09 0.00 27.90 o 1 9 0 15046.53 15510.81 88.93 o 3 9 0 0.32 13.56 13.28 o 5 9 0 3174.97 2755.04 42.79 o 7 9 0 120.84 120.60 8.87 o 9 9 0 309.39 327.29 10.85 o 11 9 0 2480.67 2428.58 50.22 o 13 9 0 820.12 683.99 19.96 o 15 9 0 16.33 14.69 22.66 o 17 9 0 44.51 31.60 26.43 o 0 10 0 1310.29 1025.24 28.62 o 2 10 0 140.17 140.45 7.80 o 4 10 0 2714.20 2719.20 43.10 o 6 10 0 2315.29 2155.75 41.93 o 8 10 0 1556.44 1499.11 37.69 o 10 10 0 197.78 178.38 10.89 o 12 10 0 20.30 14.55 23.89 o 14 10 0 203.64 273.89 14.04 o 16 10 0 0.57 24.41 24.17 o 1 11 0 11.91 31.12 17.05 o 3 11 0 17.05 27.56 7.77 o 5 11 0 3750.07 3534.26 52.85 o 7 11 0 1579.48 1666.95 41.15 o 9 11 0 1079.50 1052.53 31.56 o 11 11 0 589.30 629.59 19.41 o 13 11 0 92.47 105.61 12.19 o 15 11 0 4.81 42.21 24.89 o 17 11 0 148.70 241.51 15.10 o 0 12 0 7110.67 6994.14 73.56 o 2 12 0 1955.36 1844.51 40.36 o 4 12 0 1182.57 1206.57 34.95 o 6 12 0 107.05 89.76 9.72 o 8 12 0 142.85 144.22 10.47 o 10 12 0 63.17 81.47 10.78 o 12 12 0 447.08 379.94 14.72 o 14 12 0 26.70 20.68 27.52 o 16 12 0 46.08 36.42 29.34 o 1 13 0 610.12 635.41 20.33 o 3 13 0 47.15 74.80 9.45 o 5 13 0 835.33 944.83 29.61 o 7 13 0 7.43 0.03 21.70 o 9 13 0 45.67 38.17 10.78 o 11 13 0 153.62 169.58 13.04 o 13 13 0 0.05 2.53 26.15 o 15 13 0 149.07 169.11 14.31 o 0 14 0 6461.92 6581.13 78.80 o 2 14 0 334.75 356.08 11.91 o 4 14 0 539.68 427.86 12.87 o 6 14 0 1142.94 1122.43 34.37 o 8 14 0 23.30 0.07 24.37 o 10 14 0 29.73 24.95 25.37 o 12 14 0 334.35 295.25 14.75 o 14 14 0 54.87 79.59 13.04 o 1 15 0 196.32 189.54 12.05 o 3 15 0 1006.02 1185.31 35.02 o 5 15 0 1394.53 1483.37 39.16 o 7 15 0 103.66 129.46 11.81 o 9 15 0 209.18 185.50 13.52 o 11 15 0 24.54 40.09 25.47 o 13 15 0 1.71 0.00 27.52 o 0 16 0 1226.14 1064.20 30.98 o 2 16 0 87.00 52.20 11.43 o 4 16 0 36.51 21.29 25.47 o 6 16 0 1337.12 1427.95 41.08 o 8 16 0 172.27 200.22 13.86 o 10 16 0 79.03 61.27 12.53 o 12 16 0 208.69 240.82 15.06 o 1 17 0 1051.04 927.75 26.84 o 3 17 0 317.42 379.36 14.51 o 5 17 0 194.45 211.79 13.86 o 7 17 0 29.14 36.63 25.02 o 9 17 0 14.16 9.14 27.15 o 0 18 0 290.12 321.95 14.62 o 2 18 0 128.46 88.69 12.73 o 4 18 0 9.02 28.45 26.29 o 6 18 0 168.20 247.70 14.82 o 8 18 0 45.55 12.02 26.97 o 1 19 0 13.09 12.97 24.37 o 3 19 0 69.11 101.74 12.80 o 5 19 0 204.52 202.99 14.65 o -21 1 1 5.85 10.82 18.26 o -19 1 1 125.63 126.53 9.51 o -17 1 1 118.22 113.66 13.80 o -15 1 1 1025.42 983.93 37.69 o -13 1 1 3507.99 3760.29 64.60 o -11 1 1 2545.89 2806.25 50.27 o -9 1 1 2908.57 2128.77 23.22 o -7 1 1 24601.50 26384.77 439.31 o -5 1 1 6963.40 7500.68 157.67 o -3 1 1 16789.69 19032.32 639.54 o -1 1 1 162.17 249.25 9.62 o 1 1 1 6820.39 6903.29 279.81 o 3 1 1 23430.92 28075.54 835.67 o 5 1 1 41453.14 40590.49 950.12 o 7 1 1 1255.23 1364.46 49.65 o 9 1 1 456.19 583.19 12.02 o 11 1 1 2531.56 2929.53 39.83 o 13 1 1 670.56 678.29 19.92 o 15 1 1 81.49 188.88 7.89 o 17 1 1 85.21 3.64 18.01 o 19 1 1 32.47 61.59 15.66 o -20 2 1 11.84 1.61 27.32 o -18 2 1 344.32 351.63 14.55 o -16 2 1 549.54 451.11 14.86 o -14 2 1 239.73 228.36 10.89 o -12 2 1 624.21 768.85 21.87 o -10 2 1 305.24 229.22 7.60 o -8 2 1 41.92 16.36 5.51 o -6 2 1 656.83 636.57 18.55 o -4 2 1 5843.37 5435.81 35.53 o -2 2 1 16.94 51.90 4.21 o 0 2 1 710.53 596.04 22.75 o 2 2 1 183.31 227.33 6.78 o 4 2 1 10914.03 10427.63 53.26 o 6 2 1 308.86 424.75 12.56 o 8 2 1 4967.17 4891.79 49.33 o 10 2 1 5.14 0.65 16.33 o 12 2 1 362.21 318.01 11.33 o 14 2 1 52.33 128.27 10.41 o 16 2 1 18.23 13.83 23.00 o 18 2 1 46.48 121.32 12.84 o -21 3 1 74.82 132.07 14.38 o -19 3 1 500.11 463.12 16.94 o -17 3 1 40.79 59.97 10.17 o -15 3 1 1382.63 1203.11 33.65 o -13 3 1 2138.64 2319.21 45.39 o -11 3 1 298.89 238.77 8.90 o -9 3 1 55.88 10.85 13.52 o -7 3 1 838.79 969.58 22.70 o -5 3 1 6391.36 6170.52 42.58 o -3 3 1 27416.60 27405.75 75.65 o -1 3 1 15479.67 15942.34 53.57 o 1 3 1 114858.25 108209.35 144.15 o 3 3 1 20006.92 17849.43 67.64 o 5 3 1 2506.45 2240.57 29.99 o 7 3 1 246.77 267.59 7.53 o 9 3 1 399.09 345.26 9.76 o 11 3 1 1295.06 1056.63 28.21 o 13 3 1 163.78 145.90 10.37 o 15 3 1 4.68 33.41 10.24 o 17 3 1 12.68 42.55 12.08 o 19 3 1 10.43 0.24 30.06 o -20 4 1 33.87 27.59 26.87 o -18 4 1 551.49 610.76 18.21 o -16 4 1 25.07 25.43 21.09 o -14 4 1 557.70 506.05 15.10 o -12 4 1 256.18 163.66 9.69 o -10 4 1 299.57 216.11 8.39 o -8 4 1 2712.85 3418.32 40.77 o -6 4 1 214.90 156.17 6.33 o -4 4 1 2041.50 1967.03 25.95 o -2 4 1 0.85 60.42 5.65 o 0 4 1 2191.05 1950.43 53.09 o 2 4 1 18.76 15.16 5.34 o 4 4 1 53322.46 46780.75 123.03 o 6 4 1 365.23 313.39 9.65 o 8 4 1 10184.96 9523.32 71.24 o 10 4 1 48.86 38.75 7.94 o 12 4 1 798.26 920.39 25.54 o 14 4 1 123.49 26.02 22.63 o 16 4 1 436.23 406.19 14.79 o 18 4 1 0.35 19.96 25.16 o -19 5 1 233.97 215.93 14.51 o -17 5 1 296.10 307.92 13.86 o -15 5 1 0.03 19.10 20.98 o -13 5 1 955.40 999.64 29.78 o -11 5 1 108.14 38.99 19.14 o -9 5 1 164.88 182.04 7.39 o -7 5 1 148.69 213.98 7.02 o -5 5 1 922.77 882.05 21.84 o -3 5 1 57.61 78.70 5.72 o -1 5 1 249.92 152.13 5.92 o 1 5 1 3383.19 3430.30 33.65 o 3 5 1 30661.21 29845.11 99.61 o 5 5 1 2948.07 2543.08 34.40 o 7 5 1 3465.39 3374.43 43.47 o 9 5 1 619.60 557.26 16.88 o 11 5 1 615.98 679.57 19.44 o 13 5 1 280.18 281.49 11.95 o 15 5 1 335.80 407.53 13.97 o 17 5 1 55.21 84.62 11.81 o 19 5 1 38.42 51.04 13.21 o -20 6 1 39.87 11.95 29.41 o -18 6 1 14.03 24.99 26.39 o -16 6 1 282.62 330.75 13.28 o -14 6 1 1648.85 1668.05 44.67 o -12 6 1 198.47 174.24 10.00 o -10 6 1 2054.17 1799.12 36.63 o -8 6 1 3110.00 3699.64 45.94 o -6 6 1 14826.64 13964.32 78.66 o -4 6 1 2384.97 2662.79 33.65 o -2 6 1 19611.36 19778.83 82.19 o 0 6 1 9640.61 9857.85 181.74 o 2 6 1 27963.69 28925.54 102.05 o 4 6 1 141.13 18.38 12.87 o 6 6 1 2404.63 2321.19 36.25 o 8 6 1 1533.44 1421.89 32.66 o 10 6 1 307.22 303.74 10.17 o 12 6 1 47.23 51.21 9.82 o 14 6 1 43.16 8.18 22.11 o 16 6 1 11.84 39.81 23.86 o 18 6 1 192.17 316.03 16.09 o -19 7 1 40.09 43.13 27.11 o -17 7 1 1.75 0.10 24.10 o -15 7 1 431.47 393.53 14.07 o -13 7 1 3.21 0.51 21.91 o -11 7 1 821.03 704.59 20.88 o -9 7 1 0.83 8.97 15.95 o -7 7 1 618.87 720.44 20.71 o -5 7 1 1.96 9.21 13.56 o -3 7 1 784.68 912.48 22.94 o -1 7 1 3103.41 3021.74 36.29 o 1 7 1 353.14 453.50 13.18 o 3 7 1 2015.60 1812.54 30.50 o 5 7 1 3090.22 2660.36 38.34 o 7 7 1 492.54 427.52 13.21 o 9 7 1 4608.41 4204.01 55.97 o 11 7 1 330.75 306.31 11.26 o 13 7 1 5.37 13.62 22.08 o 15 7 1 218.45 240.03 13.04 o 17 7 1 23.22 39.02 11.57 o -18 8 1 9.93 13.38 24.99 o -16 8 1 14.40 0.07 23.59 o -14 8 1 2126.30 2180.57 51.62 o -12 8 1 292.63 289.94 11.67 o -10 8 1 3248.88 2928.36 47.82 o -8 8 1 2071.10 2271.31 41.35 o -6 8 1 7141.66 6684.14 61.17 o -4 8 1 782.68 663.31 19.00 o -2 8 1 12255.08 13105.85 78.19 o 0 8 1 4545.69 4471.54 117.02 o 2 8 1 4558.95 4962.14 50.25 o 4 8 1 9312.44 8705.49 67.92 o 6 8 1 2226.40 2115.22 38.37 o 8 8 1 227.16 199.57 9.69 o 10 8 1 1295.34 1273.01 37.28 o 12 8 1 309.17 345.40 12.60 o 14 8 1 229.69 373.71 14.00 o 16 8 1 34.17 16.05 26.22 o 18 8 1 0.10 0.03 29.20 o -19 9 1 52.74 13.59 30.36 o -17 9 1 12.88 9.89 25.98 o -15 9 1 137.00 133.78 12.22 o -13 9 1 39.07 62.99 10.54 o -11 9 1 815.43 720.00 22.11 o -9 9 1 58.73 82.02 8.63 o -7 9 1 785.74 918.13 24.85 o -5 9 1 550.58 648.56 18.52 o -3 9 1 34.77 21.36 14.10 o -1 9 1 363.68 327.53 9.48 o 1 9 1 36.58 57.27 6.26 o 3 9 1 4100.02 3831.26 47.72 o 5 9 1 590.40 453.02 13.35 o 7 9 1 3439.23 3274.65 50.94 o 9 9 1 90.61 74.83 9.28 o 11 9 1 4.33 13.18 22.28 o 13 9 1 64.75 20.68 23.59 o 15 9 1 5.23 39.57 23.00 o 17 9 1 17.93 0.00 26.94 o -18 10 1 191.34 224.53 15.03 o -16 10 1 28.55 38.27 23.79 o -14 10 1 1139.49 1104.08 32.79 o -12 10 1 61.45 25.81 23.93 o -10 10 1 1230.87 1165.49 31.97 o -8 10 1 304.73 317.43 10.78 o -6 10 1 207.12 199.23 9.04 o -4 10 1 17.63 26.56 7.50 o -2 10 1 341.20 349.54 11.13 o 0 10 1 256.56 268.07 6.20 o 2 10 1 1361.47 1301.73 32.11 o 4 10 1 3433.18 3230.25 48.13 o 6 10 1 91.92 108.04 9.17 o 8 10 1 624.13 581.05 16.71 o 10 10 1 76.75 59.94 10.10 o 12 10 1 225.62 268.38 13.32 o 14 10 1 71.55 2.29 25.06 o 16 10 1 48.12 0.00 29.61 o -17 11 1 26.24 30.91 26.94 o -15 11 1 143.27 159.01 12.80 o -13 11 1 48.11 86.13 11.43 o -11 11 1 42.11 12.84 21.05 o -9 11 1 472.02 505.74 16.09 o -7 11 1 1288.81 1160.63 31.01 o -5 11 1 379.94 357.14 10.71 o -3 11 1 253.49 240.89 9.52 o -1 11 1 15.72 23.83 7.87 o 1 11 1 8234.84 8210.47 75.00 o 3 11 1 924.19 817.52 25.61 o 5 11 1 151.57 147.30 9.79 o 7 11 1 29.31 31.90 21.16 o 9 11 1 487.17 491.84 14.99 o 11 11 1 361.76 398.22 14.04 o 13 11 1 3.05 0.00 24.13 o 15 11 1 2.30 16.81 26.29 o -16 12 1 39.39 23.69 26.22 o -14 12 1 296.86 301.99 15.03 o -12 12 1 240.93 242.98 13.11 o -10 12 1 136.73 118.51 10.85 o -8 12 1 865.24 848.88 24.37 o -6 12 1 52.84 63.67 9.45 o -4 12 1 67.07 79.38 9.00 o -2 12 1 563.73 582.97 16.60 o 0 12 1 130.06 138.28 6.68 o 2 12 1 9.11 19.27 20.40 o 4 12 1 328.40 370.05 11.50 o 6 12 1 1933.77 1983.05 46.93 o 8 12 1 38.71 23.04 21.02 o 10 12 1 1674.96 1643.09 47.75 o 12 12 1 0.36 0.03 26.36 o 14 12 1 37.23 1.47 26.84 o -15 13 1 4.51 26.84 25.85 o -13 13 1 133.18 195.87 13.18 o -11 13 1 151.16 148.53 12.46 o -9 13 1 8.61 37.59 23.14 o -7 13 1 1228.66 1110.45 33.62 o -5 13 1 161.50 186.56 10.95 o -3 13 1 766.60 888.18 25.74 o -1 13 1 94.44 84.21 9.62 o 1 13 1 4076.00 4021.42 60.04 o 3 13 1 431.23 356.70 11.74 o 5 13 1 6001.84 5779.39 75.17 o 7 13 1 722.63 690.11 20.85 o 9 13 1 826.91 801.47 22.97 o 11 13 1 124.72 100.64 12.46 o 13 13 1 1.78 38.68 24.99 o -14 14 1 327.39 354.47 16.40 o -12 14 1 164.41 152.95 13.32 o -10 14 1 396.81 389.90 14.79 o -8 14 1 32.53 28.65 23.17 o -6 14 1 79.85 49.64 23.59 o -4 14 1 17.20 0.10 21.19 o -2 14 1 13.24 3.90 21.22 o 0 14 1 439.91 485.66 10.77 o 2 14 1 206.19 248.32 11.50 o 4 14 1 2.70 8.08 22.49 o 6 14 1 47.08 77.33 10.89 o 8 14 1 0.50 2.02 22.08 o 10 14 1 20.84 21.60 23.38 o 12 14 1 2.04 14.21 25.40 o -13 15 1 570.37 595.50 19.17 o -11 15 1 235.20 277.55 13.97 o -9 15 1 129.01 130.94 12.29 o -7 15 1 1385.03 1300.67 39.50 o -5 15 1 5.78 11.71 10.17 o -3 15 1 38.70 11.06 22.76 o -1 15 1 10.82 4.93 22.32 o 1 15 1 50.66 15.82 10.27 o 3 15 1 194.13 233.73 12.15 o 5 15 1 330.42 312.33 13.49 o 7 15 1 387.67 384.35 14.21 o 9 15 1 90.31 82.22 12.22 o 11 15 1 9.43 20.68 27.11 o -12 16 1 50.70 0.00 28.75 o -10 16 1 105.68 124.77 13.35 o 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