#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100662.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_2100662_Fobs loop_ _publ_author_name 'Podsiad\/lo, Marcin' 'Katrusiak, Andrzej' _publ_section_title ; Pressure-frozen 1,2,3-trichloropropane ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1071 _journal_page_last 1077 _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 96.208 _cell_angle_gamma 90.000 _cell_length_a 5.1404 _cell_length_b 11.3633 _cell_length_c 9.8846 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7084 _[local]_cod_data_source_file av5065sup2.hkl _[local]_cod_data_source_block 1tcp #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1tcp in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.86 _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 7164.46 5803.98 138.57 o 4 0 0 3612.56 4065.52 122.15 o 6 0 0 115.15 142.15 5.77 o 1 1 0 648.23 710.47 32.96 o 2 1 0 198.54 173.38 4.49 o 3 1 0 53.98 48.99 2.32 o 4 1 0 88.28 87.37 2.97 o 5 1 0 4.37 6.99 1.69 o 6 1 0 16.73 13.21 2.07 o 7 1 0 1.08 2.87 3.36 o 2 2 0 1986.94 2174.57 82.20 o 3 2 0 78.40 91.75 1.90 o 4 2 0 16.52 13.90 1.53 o 5 2 0 3.32 2.93 1.15 o 6 2 0 77.64 89.69 4.25 o 7 2 0 0.62 9.17 6.08 o 3 3 0 3.28 3.54 0.87 o 4 3 0 6.28 11.17 7.57 o 5 3 0 138.87 161.31 22.72 o 6 3 0 10.81 12.03 3.65 o 4 4 0 31.71 36.25 18.19 o 5 4 0 9.44 6.29 3.21 o -3 0 1 80.76 76.44 3.79 o -1 0 1 227.49 186.03 7.06 o 1 0 1 725.86 625.34 9.36 o 3 0 1 3.90 4.67 0.88 o 5 0 1 2.39 3.49 1.64 o 7 0 1 3.11 7.64 6.21 o -7 1 1 4.42 4.12 3.37 o -6 1 1 9.28 8.43 1.82 o -5 1 1 8.05 6.98 1.40 o -4 1 1 32.89 32.97 1.36 o -3 1 1 6.98 6.72 0.55 o -2 1 1 259.22 255.21 6.78 o -1 1 1 5002.70 5217.61 160.29 o 0 1 1 50.76 52.17 6.11 o 1 1 1 8.64 10.66 0.67 o 2 1 1 4.41 4.52 0.40 o 3 1 1 2369.42 2436.06 57.29 o 4 1 1 14.40 14.24 1.28 o 5 1 1 47.44 41.23 2.45 o 6 1 1 14.32 11.08 1.96 o 7 1 1 58.52 43.89 11.34 o -7 2 1 16.68 9.30 6.71 o -6 2 1 1.64 4.03 1.60 o -5 2 1 100.80 111.85 3.59 o -4 2 1 11.02 10.15 1.05 o -3 2 1 1264.76 1356.51 31.49 o -2 2 1 263.52 266.66 4.91 o 1 2 1 4766.88 5886.37 16.96 o 2 2 1 1081.97 1203.72 36.70 o 3 2 1 673.91 630.97 16.25 o 4 2 1 7.31 5.70 1.69 o 5 2 1 139.22 143.52 3.43 o 6 2 1 21.24 19.42 2.52 o -6 3 1 66.06 63.85 5.30 o -5 3 1 75.95 49.91 7.87 o -4 3 1 463.09 450.91 8.51 o -3 3 1 1256.67 1430.90 65.50 o 3 3 1 648.45 704.96 24.94 o 4 3 1 47.86 38.98 4.82 o 5 3 1 220.94 253.12 12.43 o 6 3 1 0.32 3.05 2.21 o 4 4 1 137.12 149.19 8.29 o 5 4 1 60.49 48.73 6.94 o 6 4 1 57.17 53.77 8.44 o -6 0 2 11.66 9.96 2.16 o -4 0 2 54.40 51.99 4.13 o -2 0 2 260.19 211.49 8.61 o 0 0 2 1132.55 1036.97 25.23 o 2 0 2 182.47 192.36 4.80 o 4 0 2 28.44 23.98 2.51 o 6 0 2 44.82 55.71 4.51 o -7 1 2 34.91 48.13 8.02 o -6 1 2 17.29 14.54 2.62 o -5 1 2 211.99 262.63 7.35 o -4 1 2 71.37 62.91 2.04 o -3 1 2 1411.38 1293.97 32.31 o -2 1 2 117.89 95.05 6.87 o -1 1 2 3963.34 3513.05 92.54 o 0 1 2 38.76 46.27 1.25 o 1 1 2 2105.99 1989.94 30.45 o 2 1 2 19.61 16.58 0.98 o 3 1 2 839.03 893.37 17.16 o 4 1 2 86.73 73.86 2.23 o 5 1 2 52.19 42.74 2.30 o 6 1 2 1.49 4.67 2.34 o -7 2 2 21.12 9.76 8.54 o -6 2 2 0.28 1.28 1.66 o -5 2 2 221.68 244.91 4.23 o -4 2 2 46.13 37.69 4.23 o -3 2 2 2105.54 2150.19 60.12 o -2 2 2 222.91 212.76 4.89 o -1 2 2 6224.28 6930.29 473.52 o 0 2 2 1937.57 2558.55 12.40 o 1 2 2 6717.24 8143.40 205.38 o 2 2 2 216.31 199.49 5.67 o 3 2 2 1352.37 1411.63 41.36 o 4 2 2 173.89 211.33 6.67 o 5 2 2 138.49 171.98 6.92 o 6 2 2 0.02 1.51 3.01 o -6 3 2 2.23 4.88 2.79 o -5 3 2 1.69 2.58 1.99 o -4 3 2 13.58 11.05 1.73 o -3 3 2 4.73 3.96 1.31 o -2 3 2 54.75 43.99 4.22 o 2 3 2 88.55 90.97 8.48 o 3 3 2 318.23 349.83 13.01 o 4 3 2 194.70 196.46 8.02 o 5 3 2 267.18 281.79 9.57 o 6 3 2 14.00 12.08 3.06 o -4 4 2 122.40 131.94 17.33 o 3 4 2 109.03 107.83 4.15 o 4 4 2 100.28 75.06 3.86 o 5 4 2 0.17 267.48 203.27 o 6 4 2 9.44 5.87 4.34 o -5 0 3 52.08 41.28 3.47 o -3 0 3 174.00 182.11 10.08 o -1 0 3 2586.30 2145.36 51.69 o 1 0 3 953.60 849.09 12.06 o 3 0 3 442.65 511.23 17.91 o 5 0 3 79.88 88.33 4.04 o -6 1 3 27.82 21.97 2.21 o -5 1 3 73.43 74.38 4.32 o -4 1 3 414.67 452.00 9.41 o -3 1 3 114.27 106.39 2.90 o -2 1 3 1648.69 1529.71 35.81 o -1 1 3 502.96 403.13 14.88 o 0 1 3 7201.57 5911.95 82.93 o 1 1 3 28.33 33.26 1.06 o 2 1 3 2595.56 2590.60 35.72 o 3 1 3 6.45 6.26 0.63 o 4 1 3 763.13 943.34 26.74 o 5 1 3 0.13 1.77 1.45 o 6 1 3 95.01 126.07 8.19 o -6 2 3 14.79 9.61 2.31 o -5 2 3 13.57 10.64 1.51 o -4 2 3 586.29 666.18 16.04 o -3 2 3 92.74 98.44 2.27 o -2 2 3 1391.54 1332.54 32.58 o -1 2 3 206.45 222.42 3.18 o 0 2 3 6243.84 6955.94 123.16 o 1 2 3 200.58 220.52 4.82 o 2 2 3 1815.61 1887.37 57.13 o 3 2 3 0.00 0.69 1.21 o 4 2 3 316.33 338.34 8.65 o 5 2 3 0.01 0.97 3.45 o 6 2 3 48.62 45.09 6.21 o -6 3 3 59.68 81.24 10.40 o -5 3 3 0.07 1.27 2.61 o -4 3 3 129.79 135.35 6.37 o -3 3 3 46.94 45.52 3.49 o -2 3 3 517.71 476.41 10.82 o -1 3 3 229.74 232.89 6.17 o 0 3 3 35.28 32.61 3.52 o 1 3 3 63.13 71.35 4.48 o 2 3 3 1.05 1.32 0.55 o 3 3 3 99.83 97.55 6.80 o 4 3 3 8.22 6.30 2.40 o 5 3 3 10.72 8.16 2.10 o 6 3 3 2.48 5.40 3.03 o -4 4 3 50.11 35.34 6.38 o -3 4 3 140.10 122.03 31.17 o 2 4 3 1.23 2.54 1.37 o 3 4 3 0.65 2.21 1.20 o 4 4 3 2.25 1.84 1.33 o 5 4 3 17.46 14.32 4.38 o 6 4 3 3.74 6.24 3.99 o -6 0 4 2.76 2.24 2.99 o -4 0 4 71.70 67.18 3.64 o -2 0 4 784.29 645.01 25.81 o 0 0 4 929.73 773.57 26.71 o 2 0 4 569.82 505.18 10.33 o 4 0 4 42.63 37.52 3.32 o -6 1 4 29.63 36.75 2.82 o -5 1 4 2.92 3.15 1.30 o -4 1 4 285.93 309.36 5.93 o -3 1 4 33.92 29.39 1.64 o -2 1 4 246.20 201.64 5.26 o -1 1 4 140.10 122.53 1.88 o 0 1 4 875.07 803.64 13.17 o 1 1 4 9.02 8.48 0.67 o 2 1 4 9.97 12.28 1.69 o 3 1 4 72.47 75.98 1.52 o 4 1 4 0.02 0.24 1.36 o 5 1 4 9.33 7.20 1.92 o 6 1 4 4.23 5.76 2.11 o -6 2 4 10.86 11.06 2.15 o -5 2 4 5.62 4.46 1.36 o -4 2 4 291.65 309.88 6.60 o -3 2 4 0.34 -1.56 2.34 o -2 2 4 714.33 624.56 18.32 o -1 2 4 448.22 460.07 9.36 o 0 2 4 2398.24 2364.99 54.03 o 1 2 4 24.17 24.50 1.26 o 2 2 4 789.46 800.92 13.53 o 3 2 4 283.21 307.62 7.98 o 4 2 4 202.97 222.27 15.86 o 5 2 4 27.53 26.43 3.95 o 6 2 4 14.63 9.09 4.63 o -6 3 4 16.01 14.57 4.77 o -5 3 4 0.14 1.08 2.64 o -4 3 4 95.63 89.79 7.23 o -3 3 4 0.00 0.26 1.80 o -2 3 4 375.77 432.67 4.34 o -1 3 4 500.97 628.41 9.74 o 0 3 4 1159.07 1352.87 24.65 o 1 3 4 226.40 247.57 10.52 o 2 3 4 334.27 372.04 12.24 o 3 3 4 416.99 437.99 20.44 o 4 3 4 131.57 166.14 9.68 o 5 3 4 65.80 69.07 9.19 o 6 3 4 2.74 2.27 2.40 o -6 4 4 71.33 47.87 11.19 o -5 4 4 107.51 91.63 13.43 o -4 4 4 95.14 70.25 8.09 o -3 4 4 1250.05 1588.29 32.49 o -2 4 4 1826.00 2077.96 284.66 o 0 4 4 730.13 855.32 47.32 o 1 4 4 3380.54 3760.90 15.53 o 2 4 4 1604.39 1894.44 57.77 o 3 4 4 982.58 1063.89 68.24 o 4 4 4 207.63 226.77 23.70 o 5 4 4 185.10 234.94 16.01 o 6 4 4 59.48 70.98 15.07 o 3 5 4 48.85 42.16 4.11 o 4 5 4 2.71 1.29 2.23 o -5 0 5 365.03 437.44 7.06 o -3 0 5 2197.25 2371.82 44.94 o -1 0 5 7138.33 6244.83 175.78 o 1 0 5 3998.12 3776.99 33.88 o 3 0 5 2001.50 2269.16 42.80 o 5 0 5 181.42 239.08 9.02 o -6 1 5 4.68 4.09 1.65 o -5 1 5 0.22 2.00 1.14 o -4 1 5 52.95 48.98 1.98 o -3 1 5 20.86 21.17 1.68 o -2 1 5 241.49 231.36 3.48 o -1 1 5 226.37 220.05 3.80 o 0 1 5 207.97 172.94 3.89 o 1 1 5 154.95 137.11 2.74 o 2 1 5 384.75 364.43 5.52 o 3 1 5 183.82 181.45 5.07 o 4 1 5 42.32 37.63 5.68 o 5 1 5 26.22 30.99 3.41 o 6 1 5 20.08 22.51 4.76 o -6 2 5 6.93 4.91 2.09 o -5 2 5 10.75 7.36 2.09 o -4 2 5 45.13 42.28 2.81 o -3 2 5 62.30 61.24 2.03 o -2 2 5 80.97 79.72 2.44 o -1 2 5 83.88 69.25 5.87 o 0 2 5 286.41 261.73 7.75 o 1 2 5 244.37 265.08 6.79 o 2 2 5 9.17 7.94 1.00 o 3 2 5 74.82 71.64 3.50 o 4 2 5 13.91 11.14 3.00 o 5 2 5 36.68 43.51 4.63 o 6 2 5 0.02 3.81 3.16 o -6 3 5 14.95 11.68 4.13 o -5 3 5 0.33 0.39 1.66 o -4 3 5 44.64 43.02 5.60 o -3 3 5 247.61 261.89 12.86 o -2 3 5 134.35 124.99 4.71 o -1 3 5 7.89 9.26 1.23 o 0 3 5 28.91 27.10 2.12 o 1 3 5 373.11 392.69 8.95 o 2 3 5 1.71 1.84 0.74 o 3 3 5 2.58 1.82 2.24 o 4 3 5 58.34 55.02 6.30 o 5 3 5 8.18 5.95 2.66 o 6 3 5 1.00 4.45 3.28 o -6 4 5 8.60 10.53 4.81 o -5 4 5 3.50 6.05 3.22 o -4 4 5 7.66 5.22 2.16 o -3 4 5 41.36 37.87 2.50 o -2 4 5 358.53 337.08 13.17 o -1 4 5 194.64 214.92 6.38 o 0 4 5 149.60 161.55 7.15 o 1 4 5 33.10 36.17 2.06 o 2 4 5 112.44 111.84 5.88 o 3 4 5 62.17 54.08 9.13 o 4 4 5 2.91 2.57 1.61 o 5 4 5 0.79 1.70 2.13 o 2 5 5 308.25 320.61 22.00 o 3 5 5 26.17 21.68 4.21 o 4 5 5 155.70 152.83 13.67 o 5 5 5 74.46 53.54 22.29 o -6 0 6 8.70 6.73 2.37 o -4 0 6 19.50 18.28 3.23 o -2 0 6 28.85 29.71 2.89 o 0 0 6 26.70 24.49 1.49 o 2 0 6 78.02 65.66 3.69 o 4 0 6 12.17 7.46 3.00 o -6 1 6 7.84 10.74 2.38 o -5 1 6 6.22 5.56 1.35 o -4 1 6 13.80 10.54 1.45 o -3 1 6 7.46 6.13 1.52 o -2 1 6 22.55 21.59 1.09 o -1 1 6 1.48 1.43 0.38 o 0 1 6 450.12 412.55 5.80 o 1 1 6 0.12 0.96 0.57 o 2 1 6 467.37 496.95 8.43 o 3 1 6 18.91 17.72 1.85 o 4 1 6 128.28 137.15 7.07 o 5 1 6 6.40 4.23 2.76 o -6 2 6 2.32 4.59 1.86 o -5 2 6 44.39 45.35 4.23 o -4 2 6 247.23 305.35 9.21 o -3 2 6 88.71 71.50 6.50 o -2 2 6 201.34 201.04 4.23 o -1 2 6 632.59 600.05 20.81 o 0 2 6 1489.26 1530.00 32.19 o 1 2 6 604.88 608.03 11.98 o 2 2 6 177.93 180.92 4.09 o 3 2 6 136.14 146.48 4.68 o 4 2 6 149.73 179.60 6.20 o 5 2 6 50.38 46.89 5.59 o -6 3 6 14.83 10.47 5.76 o -5 3 6 112.96 143.06 8.71 o -4 3 6 165.57 181.21 9.14 o -3 3 6 142.48 137.17 9.58 o -2 3 6 526.35 572.69 23.01 o -1 3 6 475.51 447.25 16.05 o 0 3 6 849.09 901.19 25.59 o 1 3 6 88.84 85.81 4.74 o 2 3 6 558.59 613.65 16.14 o 4 3 6 114.73 163.33 6.31 o 5 3 6 3.44 1.93 2.38 o -6 4 6 10.67 4.62 4.67 o -5 4 6 82.53 101.00 18.39 o -4 4 6 0.01 0.51 2.91 o -3 4 6 300.72 305.86 19.56 o -2 4 6 138.69 145.43 4.58 o -1 4 6 580.11 613.50 31.42 o 0 4 6 38.00 35.51 4.12 o 1 4 6 433.78 501.89 11.69 o 2 4 6 81.04 69.80 5.09 o 3 4 6 51.57 53.50 3.28 o 4 4 6 10.62 8.11 2.77 o 5 4 6 8.07 4.68 2.97 o -4 5 6 20.92 16.54 3.49 o -3 5 6 204.59 193.33 8.52 o -2 5 6 74.02 86.34 9.96 o -1 5 6 59.04 71.78 11.11 o 0 5 6 97.24 113.76 8.48 o 2 5 6 16.91 13.54 3.18 o 3 5 6 121.62 122.94 18.38 o 4 5 6 34.14 24.88 4.97 o 5 5 6 99.13 101.81 10.53 o -5 0 7 4.74 5.64 1.83 o -3 0 7 116.21 125.13 4.15 o -1 0 7 90.39 85.20 4.70 o 1 0 7 1.84 2.88 0.85 o 3 0 7 74.68 71.91 3.80 o 5 0 7 11.90 15.00 5.69 o -6 1 7 4.34 5.93 1.90 o -5 1 7 6.15 5.49 1.48 o -4 1 7 105.19 121.06 3.20 o -3 1 7 145.05 174.41 4.13 o -2 1 7 34.67 30.19 1.68 o -1 1 7 1.40 1.83 0.55 o 0 1 7 188.98 165.91 9.45 o 1 1 7 81.20 81.58 1.68 o 2 1 7 17.92 14.98 1.49 o 3 1 7 4.14 4.20 1.17 o 4 1 7 7.91 7.14 1.68 o 5 1 7 4.08 3.97 2.05 o -6 2 7 31.07 26.49 3.71 o -5 2 7 1.67 3.39 1.74 o -4 2 7 148.79 133.13 9.64 o -3 2 7 152.14 177.01 5.15 o -2 2 7 767.75 855.59 12.87 o -1 2 7 121.33 108.66 2.79 o 0 2 7 904.05 940.38 20.24 o 1 2 7 278.47 305.73 4.78 o 2 2 7 510.02 604.61 14.73 o 3 2 7 37.89 38.38 4.21 o 4 2 7 94.16 121.87 5.22 o 5 2 7 14.21 9.42 3.68 o -6 3 7 3.43 9.27 4.31 o -5 3 7 11.64 7.51 3.70 o -4 3 7 7.29 5.16 1.34 o -3 3 7 5.14 4.97 1.99 o -2 3 7 214.48 226.06 5.78 o -1 3 7 389.55 307.38 5.54 o 0 3 7 118.06 127.36 3.60 o 1 3 7 77.88 73.60 3.53 o 2 3 7 378.71 466.88 12.43 o 3 3 7 272.50 269.75 9.91 o 4 3 7 107.15 133.43 5.54 o 5 3 7 10.86 6.85 2.57 o -6 4 7 2.85 14.52 8.38 o -5 4 7 7.14 3.37 3.17 o -4 4 7 0.85 2.54 2.06 o -3 4 7 8.21 10.29 2.88 o -2 4 7 126.14 124.19 5.99 o -1 4 7 145.73 175.31 8.78 o 0 4 7 2.05 1.28 0.85 o 1 4 7 89.65 83.70 7.21 o 2 4 7 91.21 90.21 3.72 o 3 4 7 45.14 53.95 3.15 o 4 4 7 0.44 2.11 2.27 o 5 4 7 17.40 7.39 4.93 o -4 5 7 57.40 77.13 10.43 o -3 5 7 38.19 41.26 19.37 o -2 5 7 56.85 58.06 3.19 o -1 5 7 31.29 29.28 3.68 o 0 5 7 68.35 62.87 2.75 o 1 5 7 200.38 238.63 27.32 o 2 5 7 15.97 14.68 3.54 o 3 5 7 42.81 41.30 3.44 o 4 5 7 9.10 10.90 3.20 o 5 5 7 40.27 39.05 11.13 o -6 0 8 4.00 4.28 3.67 o -4 0 8 134.82 170.13 8.44 o -2 0 8 249.73 261.06 14.86 o 0 0 8 691.48 774.30 21.34 o 2 0 8 273.32 279.85 6.69 o 4 0 8 122.29 161.01 10.76 o -6 1 8 19.99 20.39 4.02 o -5 1 8 13.97 13.18 2.60 o -4 1 8 1.22 2.76 1.15 o -3 1 8 153.77 187.07 7.02 o -2 1 8 221.87 232.93 5.59 o -1 1 8 409.83 444.20 14.76 o 0 1 8 4.57 3.31 0.86 o 1 1 8 489.96 541.71 11.88 o 2 1 8 70.67 74.57 8.83 o 3 1 8 242.85 284.85 4.73 o 4 1 8 4.08 4.01 1.44 o 5 1 8 47.59 37.36 7.75 o -6 2 8 0.00 2.70 3.38 o -5 2 8 45.07 53.08 4.35 o -4 2 8 9.96 8.15 1.69 o -3 2 8 17.54 12.79 2.16 o -2 2 8 1.02 2.63 1.02 o -1 2 8 415.47 474.84 8.78 o 0 2 8 33.63 34.61 2.26 o 1 2 8 15.88 13.89 2.20 o 2 2 8 12.07 10.45 2.57 o 3 2 8 71.41 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