#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/29/2102960.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_2102960_Fobs loop_ _publ_author_name 'Gajda, Roman' 'Katrusiak, Andrzej' _publ_section_title ; Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid ; _journal_coeditor_code AV5090 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 896 _journal_page_last 902 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cod_data_source_file av5090dichloroacetic_acid_2sup3.hkl _cod_data_source_block dichloroacetic_acid_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 6656.34 6459.87 81.99 o 4 0 0 819.84 840.07 14.95 o 6 0 0 17.84 13.96 6.87 o 1 1 0 820.64 794.35 8.31 o 2 1 0 244.35 257.86 5.30 o 3 1 0 4.21 4.26 0.84 o 4 1 0 12.78 15.69 1.93 o 5 1 0 7.04 6.99 2.53 o 6 1 0 15.67 9.12 3.77 o 1 2 0 705.67 763.87 9.27 o 2 2 0 20.58 22.44 2.18 o 3 2 0 12.69 8.38 1.40 o 4 2 0 9.77 5.97 2.13 o 5 2 0 104.90 95.64 4.50 o 6 2 0 10.64 13.02 6.22 o 1 3 0 70.27 84.77 2.62 o 2 3 0 7.03 6.27 3.55 o 3 3 0 372.48 386.95 8.28 o 4 3 0 11.53 11.12 2.40 o 5 3 0 33.15 36.14 4.94 o 2 4 0 1713.85 1765.99 18.01 o 3 4 0 404.36 413.78 4.65 o 4 4 0 403.92 389.09 13.62 o 5 4 0 15.68 12.80 5.36 o 3 5 0 1.26 2.26 3.38 o -5 0 1 18.60 17.23 5.41 o -3 0 1 0.94 4.80 1.53 o -1 0 1 2098.19 2435.29 97.56 o 3 0 1 768.98 761.85 21.41 o 5 0 1 464.85 459.82 23.79 o -6 1 1 13.74 15.96 5.03 o -5 1 1 0.52 5.72 2.53 o -4 1 1 341.07 360.40 7.59 o -3 1 1 55.27 53.83 1.71 o -2 1 1 521.77 508.74 12.60 o -1 1 1 124.13 120.35 2.28 o 0 1 1 12.06 12.09 0.55 o 1 1 1 3396.27 3035.74 65.96 o 2 1 1 0.67 4.15 1.33 o 3 1 1 195.17 199.02 4.48 o 4 1 1 46.74 43.62 2.81 o 5 1 1 57.62 66.41 5.00 o 6 1 1 10.34 13.67 7.80 o -6 2 1 21.52 19.91 7.90 o -5 2 1 16.50 26.01 5.30 o -4 2 1 46.79 54.63 3.25 o -3 2 1 136.54 138.60 2.97 o -2 2 1 1057.49 1003.21 18.23 o -1 2 1 3223.89 2976.81 16.40 o 0 2 1 302.10 275.26 5.78 o 1 2 1 1111.79 1060.90 24.17 o 2 2 1 39.27 44.80 2.46 o 3 2 1 19.18 13.75 1.65 o 4 2 1 59.26 61.43 3.11 o 5 2 1 1.34 10.97 3.24 o -6 3 1 0.78 11.93 8.06 o -5 3 1 6.92 9.57 4.21 o -4 3 1 144.76 145.09 4.86 o -3 3 1 67.10 72.19 2.70 o -2 3 1 78.88 64.53 4.17 o -1 3 1 125.09 113.77 2.02 o 0 3 1 672.79 624.52 7.57 o 1 3 1 898.61 925.75 9.59 o 2 3 1 412.88 418.91 9.15 o 3 3 1 340.39 346.63 9.14 o 4 3 1 3.00 8.46 2.76 o 5 3 1 45.32 41.40 6.55 o -6 4 1 2.79 17.48 11.20 o -5 4 1 2.77 9.25 4.57 o -4 4 1 161.70 154.73 11.44 o -3 4 1 35.61 33.23 2.61 o -2 4 1 1550.90 1579.99 12.46 o -1 4 1 957.36 936.27 20.69 o 0 4 1 2609.83 2612.86 10.84 o 1 4 1 3205.08 3201.12 28.10 o 2 4 1 1466.45 1536.88 24.10 o 3 4 1 297.52 300.77 4.81 o 4 4 1 38.84 37.34 4.80 o 5 4 1 79.26 82.50 8.45 o -5 5 1 5.54 6.31 4.83 o -4 5 1 2.64 13.39 4.42 o -3 5 1 70.25 66.72 2.94 o -2 5 1 224.85 227.24 2.52 o -1 5 1 12.07 12.41 3.18 o 0 5 1 33.66 29.32 2.50 o 1 5 1 156.10 168.82 12.35 o 2 5 1 375.47 385.62 3.18 o 3 5 1 29.93 29.69 6.16 o 4 5 1 60.54 59.93 9.97 o 5 5 1 12.86 16.33 6.41 o -4 6 1 2.77 9.02 4.62 o -3 6 1 174.55 174.86 3.55 o -2 6 1 86.93 85.32 2.68 o -1 6 1 1101.70 1085.00 14.01 o 0 6 1 2.73 8.70 6.91 o 1 6 1 600.80 587.17 6.11 o 2 6 1 285.23 268.50 3.47 o 3 6 1 110.71 104.40 5.19 o 4 6 1 152.11 150.82 11.42 o -4 0 2 9.48 9.73 3.92 o -2 0 2 109.18 114.30 8.61 o 4 0 2 6.87 18.58 8.82 o -6 1 2 0.02 4.56 4.98 o -5 1 2 0.52 9.92 3.76 o -4 1 2 6.96 4.62 1.85 o -3 1 2 122.89 117.79 2.17 o -2 1 2 15.63 14.28 3.04 o -1 1 2 165.58 180.80 4.19 o 1 1 2 1032.25 1054.98 9.60 o 2 1 2 214.65 205.83 4.34 o 3 1 2 51.02 37.46 3.96 o 4 1 2 0.27 8.04 3.62 o 5 1 2 0.73 3.93 4.29 o -6 2 2 14.00 14.96 11.06 o -5 2 2 194.73 199.17 8.11 o -4 2 2 0.78 6.47 2.56 o -3 2 2 2599.63 2622.86 73.13 o -2 2 2 36.46 34.02 2.52 o -1 2 2 12230.94 12348.96 38.38 o 0 2 2 678.22 732.56 18.58 o 1 2 2 6140.26 6350.71 167.18 o 2 2 2 133.44 125.98 5.88 o 3 2 2 1027.59 1106.64 29.75 o 4 2 2 125.96 130.51 5.45 o 5 2 2 2.07 2.94 4.72 o -6 3 2 4.68 12.98 7.85 o -5 3 2 52.56 37.59 4.58 o -4 3 2 8.46 4.87 2.88 o -3 3 2 252.41 249.07 5.47 o -2 3 2 215.83 213.77 5.30 o -1 3 2 19.03 20.67 1.03 o 0 3 2 434.57 452.01 9.62 o 1 3 2 12.35 12.52 1.04 o 2 3 2 11.55 9.90 1.71 o 3 3 2 169.31 177.66 4.00 o 4 3 2 1.25 2.56 3.24 o 5 3 2 1.37 11.34 10.42 o -6 4 2 44.09 39.85 12.38 o -5 4 2 0.19 13.63 3.93 o -4 4 2 83.60 78.23 5.04 o -3 4 2 87.08 85.93 2.74 o -2 4 2 1361.78 1398.34 27.10 o -1 4 2 1.32 10.62 1.26 o 0 4 2 954.60 925.70 12.71 o 1 4 2 700.34 690.81 13.78 o 2 4 2 140.36 137.49 3.17 o 3 4 2 168.92 170.29 4.44 o 4 4 2 10.63 13.03 5.66 o 5 4 2 7.99 12.52 6.22 o 6 4 2 4.30 14.50 9.92 o -5 5 2 8.71 14.81 4.68 o -4 5 2 30.67 45.68 5.54 o -3 5 2 149.87 158.95 5.60 o -2 5 2 0.39 3.02 1.05 o -1 5 2 36.51 73.67 8.48 o 0 5 2 243.37 244.22 4.22 o 1 5 2 0.94 12.95 4.12 o 2 5 2 700.62 716.09 7.51 o 3 5 2 80.65 280.59 188.18 o 4 5 2 82.42 104.61 15.74 o 5 5 2 0.02 6.91 7.37 o -5 6 2 38.26 32.22 5.65 o -4 6 2 58.15 68.28 5.61 o -3 6 2 43.59 44.65 2.80 o -2 6 2 970.13 927.70 17.05 o -1 6 2 1138.22 1125.61 15.00 o 0 6 2 1678.18 1688.53 24.70 o 1 6 2 90.52 89.22 1.74 o 2 6 2 443.55 426.38 5.02 o 3 6 2 166.79 170.77 6.67 o 4 6 2 79.88 74.24 6.75 o 5 6 2 10.63 9.19 3.92 o -5 7 2 1.98 6.52 7.93 o -4 7 2 0.34 6.86 4.12 o -3 7 2 89.50 94.36 6.08 o -2 7 2 212.08 206.95 3.16 o -1 7 2 36.25 43.14 2.86 o 0 7 2 0.03 2.97 1.06 o 1 7 2 37.12 32.74 2.01 o 2 7 2 119.88 131.84 4.91 o 4 7 2 0.06 4.42 3.32 o 5 7 2 6.00 7.11 6.16 o -3 8 2 39.86 44.23 6.46 o -2 8 2 1477.30 1531.39 27.37 o -1 8 2 281.62 295.12 5.22 o 0 8 2 1659.73 1724.50 19.16 o 1 8 2 217.01 235.12 4.34 o 2 8 2 353.48 352.49 5.83 o 3 8 2 0.02 14.65 6.27 o 4 8 2 86.13 79.94 15.81 o -4 1 3 5.74 16.88 9.83 o -3 1 3 130.97 129.36 3.62 o -5 2 3 26.28 19.43 4.81 o -4 2 3 99.63 87.55 9.25 o -3 2 3 186.63 188.30 3.81 o -2 2 3 2015.00 2064.58 44.31 o -1 2 3 2152.96 2303.64 11.66 o 2 2 3 3461.36 3665.63 20.50 o 3 2 3 14.91 11.29 3.10 o 4 2 3 512.85 530.94 12.24 o -6 3 3 0.21 2.93 8.71 o -5 3 3 76.57 73.50 5.82 o -4 3 3 4.06 2.73 1.85 o -3 3 3 6.65 10.49 2.34 o -2 3 3 8.00 9.24 1.25 o -1 3 3 13.85 11.76 1.79 o 0 3 3 0.22 3.30 1.28 o 1 3 3 8.93 5.55 1.56 o 2 3 3 75.13 74.48 2.42 o 3 3 3 12.07 8.14 2.76 o 4 3 3 103.42 88.37 7.36 o 5 3 3 30.59 14.58 7.58 o -5 4 3 3.76 9.89 4.09 o -4 4 3 196.62 172.49 8.04 o -3 4 3 14.03 21.07 3.04 o -2 4 3 509.88 504.05 9.60 o -1 4 3 574.16 629.46 12.35 o 0 4 3 607.09 624.64 12.30 o 1 4 3 238.79 214.14 10.38 o 2 4 3 218.59 199.48 3.26 o 3 4 3 513.58 518.38 18.94 o 4 4 3 27.55 24.80 13.57 o 5 4 3 53.01 39.54 20.50 o -5 5 3 23.06 36.01 6.53 o -4 5 3 95.09 97.76 5.80 o -3 5 3 111.57 113.10 3.70 o -2 5 3 26.74 28.06 1.87 o -1 5 3 351.36 354.02 6.29 o 0 5 3 488.01 475.19 7.60 o 1 5 3 153.62 150.80 4.69 o 2 5 3 7.77 6.31 1.61 o 3 5 3 3.99 7.17 2.95 o 4 5 3 13.89 51.48 28.16 o 5 5 3 0.00 6.49 4.82 o -5 6 3 38.66 37.71 6.92 o -4 6 3 0.45 10.42 3.53 o -3 6 3 230.04 226.33 4.33 o -2 6 3 609.04 622.54 10.91 o -1 6 3 1592.95 1560.90 28.59 o 0 6 3 1071.04 1015.12 17.79 o 1 6 3 753.17 738.52 5.79 o 2 6 3 132.43 142.76 2.85 o 3 6 3 254.49 268.82 11.61 o 4 6 3 109.05 120.56 13.90 o 5 6 3 15.13 9.59 7.30 o -5 7 3 8.11 15.75 4.56 o -4 7 3 0.73 6.56 3.38 o -3 7 3 9.64 17.14 3.91 o -2 7 3 42.98 44.80 2.76 o -1 7 3 168.05 119.24 7.03 o 0 7 3 115.07 110.90 2.42 o 1 7 3 542.10 529.97 7.18 o 2 7 3 19.88 23.01 2.55 o 3 7 3 47.91 55.62 6.19 o 4 7 3 15.56 25.55 6.39 o 5 7 3 45.66 46.29 9.30 o -5 8 3 12.04 13.45 8.52 o -4 8 3 1.72 6.81 3.10 o -3 8 3 35.15 38.23 3.18 o -2 8 3 11.23 9.76 2.65 o -1 8 3 1264.65 1275.93 24.09 o 0 8 3 68.45 64.94 2.68 o 1 8 3 534.63 535.64 11.44 o 2 8 3 32.03 35.13 3.53 o 3 8 3 507.74 488.59 9.18 o 4 8 3 4.38 9.60 6.08 o -4 9 3 62.07 46.78 8.88 o -3 9 3 25.31 23.84 4.13 o -2 9 3 3.02 10.90 3.06 o -1 9 3 28.96 28.64 2.71 o 0 9 3 10.96 12.06 2.84 o 1 9 3 7.05 8.30 2.83 o 2 9 3 57.34 67.29 5.11 o 3 9 3 23.75 20.38 4.78 o 4 9 3 0.05 11.84 6.44 o -2 10 3 28.30 35.28 8.39 o -1 10 3 78.71 72.39 5.44 o 0 10 3 20.83 13.33 7.66 o 1 10 3 155.58 140.48 8.34 o 2 10 3 3.24 6.72 2.91 o -4 3 4 128.30 120.45 8.77 o -3 3 4 58.84 49.63 3.76 o -2 3 4 71.09 79.47 3.74 o 2 3 4 57.02 52.44 6.59 o 3 3 4 244.30 239.56 11.51 o -5 4 4 7.53 34.08 11.65 o -4 4 4 222.68 240.78 7.46 o -3 4 4 198.13 192.09 4.74 o -2 4 4 676.33 654.41 7.95 o -1 4 4 206.06 212.17 3.00 o 0 4 4 646.54 631.60 9.18 o 1 4 4 1190.92 1245.04 25.72 o 2 4 4 300.45 313.59 5.96 o 3 4 4 135.13 122.38 7.21 o 4 4 4 7.77 7.89 5.74 o -5 5 4 42.12 28.60 5.26 o -4 5 4 93.23 82.16 5.71 o -3 5 4 6.98 11.27 2.52 o -2 5 4 11.78 13.14 2.04 o -1 5 4 115.11 111.51 2.50 o 0 5 4 5.47 4.41 1.46 o 1 5 4 193.81 192.57 6.05 o 2 5 4 31.93 35.74 3.11 o 3 5 4 9.31 5.88 4.49 o 4 5 4 0.02 4.09 4.53 o 5 5 4 33.30 35.06 11.10 o -5 6 4 52.78 57.01 6.64 o -4 6 4 10.20 12.49 4.15 o -3 6 4 633.34 645.79 9.04 o -2 6 4 318.12 326.51 6.07 o -1 6 4 76.24 76.63 2.43 o 0 6 4 605.44 597.68 8.10 o 1 6 4 197.98 184.86 5.44 o 2 6 4 137.63 145.02 4.04 o 3 6 4 36.45 40.01 7.62 o 4 6 4 58.71 28.71 12.30 o 5 6 4 15.95 15.04 7.24 o -5 7 4 4.25 9.25 4.45 o -4 7 4 41.21 29.34 4.95 o -3 7 4 0.03 14.54 3.14 o -2 7 4 11.66 9.67 1.76 o -1 7 4 88.36 86.10 3.22 o 0 7 4 175.37 171.17 4.58 o 1 7 4 224.20 216.33 5.94 o 2 7 4 6.00 13.07 2.29 o 3 7 4 31.55 34.89 5.64 o 4 7 4 43.62 47.68 6.17 o -5 8 4 10.94 11.80 7.46 o -4 8 4 18.31 18.77 4.10 o -3 8 4 224.40 232.40 6.20 o -2 8 4 2.64 12.10 3.37 o -1 8 4 421.49 385.49 7.26 o 0 8 4 15.70 18.78 2.86 o 1 8 4 169.14 167.41 3.99 o 2 8 4 3.06 9.79 2.49 o 3 8 4 3.39 8.30 3.58 o 4 8 4 53.85 52.35 6.16 o -4 9 4 17.13 16.20 7.70 o -3 9 4 92.42 95.40 5.10 o -2 9 4 18.17 25.14 3.27 o -1 9 4 85.96 92.86 3.71 o 0 9 4 175.22 177.23 5.02 o 1 9 4 63.97 65.18 4.08 o 2 9 4 0.89 5.63 2.12 o 3 9 4 4.27 9.70 3.64 o 4 9 4 0.84 9.43 3.76 o -4 10 4 8.11 16.59 12.93 o -3 10 4 289.02 293.72 8.84 o -2 10 4 3.82 7.56 3.30 o -1 10 4 261.41 277.27 5.14 o 0 10 4 33.64 33.08 5.63 o 1 10 4 359.02 348.64 6.55 o 2 10 4 1.00 6.05 3.86 o 3 10 4 28.03 20.91 4.96 o 4 10 4 4.51 7.27 7.96 o -3 11 4 1.98 9.55 7.59 o -2 11 4 1.33 10.06 4.81 o -1 11 4 0.38 6.41 2.63 o 0 11 4 50.74 53.10 5.30 o 1 11 4 0.18 7.05 4.15 o 2 11 4 69.17 77.14 9.45 o 3 11 4 0.18 14.00 6.62 o -3 5 5 38.33 34.17 7.47 o -2 5 5 83.04 98.74 3.66 o -1 5 5 8.66 5.43 1.98 o 0 5 5 2.24 3.37 1.58 o 1 5 5 0.32 4.30 1.62 o 2 5 5 98.55 98.83 5.03 o -4 6 5 86.53 79.74 8.82 o -3 6 5 24.58 18.80 3.52 o -2 6 5 350.49 345.88 7.61 o -1 6 5 197.25 215.91 3.80 o 0 6 5 848.93 846.49 9.53 o 1 6 5 36.15 35.83 4.19 o 2 6 5 935.41 902.68 14.00 o 3 6 5 15.28 16.21 5.22 o 4 6 5 41.10 28.75 7.26 o -5 7 5 0.73 13.53 10.23 o -4 7 5 25.78 26.33 5.64 o -3 7 5 1.16 6.67 2.61 o -2 7 5 99.22 88.46 5.02 o -1 7 5 12.80 12.21 2.08 o 0 7 5 3.22 7.22 1.85 o 1 7 5 88.63 86.79 3.28 o 2 7 5 0.07 17.08 6.78 o 3 7 5 9.53 9.83 3.58 o 4 7 5 8.12 7.43 4.27 o -4 8 5 18.06 19.75 6.99 o -3 8 5 66.69 66.28 4.70 o -2 8 5 331.66 315.22 8.49 o -1 8 5 7.16 10.70 2.45 o 0 8 5 357.24 351.20 5.52 o 1 8 5 129.62 138.03 4.06 o 2 8 5 270.66 267.71 11.40 o 3 8 5 1.18 11.50 4.17 o 4 8 5 31.25 39.57 7.72 o -4 9 5 11.05 12.86 7.06 o -3 9 5 2.75 9.28 3.00 o -2 9 5 25.50 25.91 4.05 o -1 9 5 0.01 7.35 2.53 o 0 9 5 32.94 45.87 5.13 o 1 9 5 10.47 13.95 2.41 o 2 9 5 53.44 57.32 5.65 o 3 9 5 16.77 11.64 4.13 o 4 9 5 14.43 13.04 5.19 o -3 10 5 18.83 13.89 3.47 o -2 10 5 544.38 555.92 7.94 o -1 10 5 1.48 6.81 2.32 o 0 10 5 559.62 591.57 7.92 o 1 10 5 12.20 10.29 2.99 o 2 10 5 363.48 351.59 9.96 o 3 10 5 3.52 10.66 4.65 o -3 11 5 0.11 10.95 3.80 o -2 11 5 0.66 8.10 3.25 o -1 11 5 33.30 36.97 3.85 o 0 11 5 5.33 6.23 3.39 o 1 11 5 22.01 20.99 3.81 o 2 11 5 1.93 9.88 3.86 o 3 11 5 2.11 7.56 4.65 o -2 12 5 45.33 41.66 9.95 o -1 12 5 7.30 12.68 4.31 o 0 12 5 4.13 11.51 3.77 o 1 12 5 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0 10 7 6.37 14.08 6.31 o 1 10 7 105.18 112.04 14.48 o -2 11 7 0.07 5.59 5.29 o -1 11 7 42.70 30.61 6.50 o 0 11 7 0.90 7.02 3.73 o 1 11 7 14.18 16.96 11.17 o 0 12 7 33.86 54.30 14.18 o