#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205830.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_2205830_Fobs loop_ _publ_author_name 'Huang, Wei' 'Zhou, Zhongzhen' 'Zhao, Peiliang' 'Chen, Qiong' 'Teng, Deyou' 'Yang, Guangfu' _publ_section_title ; Methyl 4,6-dichlorochroman-2-carboxylate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1273 _journal_page_last o1275 _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 124.450 _cell_angle_gamma 90.000 _cell_length_a 19.7026 _cell_length_b 11.2427 _cell_length_c 12.2043 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file wn6345Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050316dm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.12 _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 12418.40 12440.99 219.36 o 4 0 0 26015.55 25140.21 435.92 o 6 0 0 4101.29 4055.80 71.99 o 8 0 0 42.70 33.70 2.79 o 10 0 0 114.86 179.22 8.85 o 12 0 0 2524.66 2615.83 50.64 o 14 0 0 0.69 -0.10 3.12 o 16 0 0 1058.60 992.51 37.82 o 18 0 0 39.24 43.93 8.95 o 20 0 0 37.76 58.11 11.06 o 1 1 0 8794.78 8676.86 122.95 o 3 1 0 5005.58 5037.31 62.63 o 5 1 0 12636.56 12987.77 159.19 o 7 1 0 7903.64 8152.81 90.43 o 9 1 0 566.72 553.11 12.12 o 11 1 0 794.23 740.32 23.24 o 13 1 0 2304.40 2262.19 37.54 o 15 1 0 42.61 51.97 5.90 o 17 1 0 187.63 169.11 9.77 o 19 1 0 176.27 201.37 14.63 o 2 2 0 11659.86 12171.45 170.95 o 4 2 0 31361.50 31224.79 386.60 o 6 2 0 5065.15 5240.36 65.71 o 8 2 0 2193.88 2230.20 29.99 o 10 2 0 36.71 27.95 2.82 o 12 2 0 2670.77 2752.46 44.17 o 14 2 0 1298.32 1208.75 23.35 o 16 2 0 390.51 388.50 24.94 o 18 2 0 958.51 921.76 26.70 o 20 2 0 680.82 748.71 24.84 o 1 3 0 4577.57 5195.62 89.94 o 3 3 0 22.75 26.86 1.69 o 5 3 0 5468.66 5628.22 81.40 o 7 3 0 1953.86 2103.15 28.17 o 9 3 0 3590.64 3844.74 50.73 o 11 3 0 26.04 25.49 2.74 o 13 3 0 2137.76 2087.15 44.22 o 15 3 0 3.99 5.18 4.32 o 17 3 0 0.18 2.80 3.00 o 19 3 0 228.13 270.76 13.60 o 0 4 0 4927.36 4772.34 118.00 o 2 4 0 725.69 725.56 21.33 o 4 4 0 656.78 577.35 11.01 o 6 4 0 8476.60 9211.63 131.92 o 8 4 0 604.18 641.45 13.23 o 10 4 0 217.63 234.80 6.48 o 12 4 0 1863.20 1769.49 27.12 o 14 4 0 2735.25 2708.86 45.40 o 16 4 0 183.36 169.70 9.84 o 18 4 0 30.07 28.75 5.58 o 1 5 0 1188.08 1185.98 33.92 o 3 5 0 601.99 706.16 13.10 o 5 5 0 3413.48 3193.30 48.48 o 7 5 0 360.60 340.83 8.62 o 9 5 0 4989.98 5087.90 110.17 o 11 5 0 1418.93 1273.01 29.17 o 13 5 0 624.03 648.51 13.48 o 15 5 0 383.47 365.23 11.57 o 17 5 0 13.20 14.90 4.28 o 19 5 0 1.61 8.58 7.59 o 0 6 0 1567.10 1581.41 44.39 o 2 6 0 1263.34 1492.46 30.06 o 4 6 0 417.06 394.14 9.11 o 6 6 0 483.07 527.62 11.62 o 8 6 0 2068.08 2049.87 34.06 o 10 6 0 2232.12 2323.93 33.86 o 12 6 0 445.16 416.63 10.15 o 14 6 0 3.22 2.53 2.03 o 16 6 0 16.70 10.39 3.43 o 18 6 0 5.57 5.29 3.79 o 1 7 0 1497.81 1461.12 30.17 o 3 7 0 70.00 80.17 3.95 o 5 7 0 4112.51 4139.20 62.79 o 7 7 0 3064.82 2953.27 46.91 o 9 7 0 6324.67 6244.34 82.47 o 11 7 0 612.67 598.96 12.77 o 13 7 0 45.76 45.91 4.07 o 15 7 0 38.73 45.85 5.12 o 17 7 0 76.10 65.27 6.35 o 0 8 0 1694.54 1503.77 44.98 o 2 8 0 77.88 82.62 5.18 o 4 8 0 1860.30 1863.08 31.51 o 6 8 0 115.10 110.73 5.26 o 8 8 0 2580.68 2628.89 132.89 o 10 8 0 901.23 877.48 19.92 o 12 8 0 869.22 909.66 25.36 o 14 8 0 12.77 17.97 3.90 o 16 8 0 49.74 61.38 7.93 o 1 9 0 497.77 441.38 25.74 o 3 9 0 665.24 705.57 15.30 o 5 9 0 762.08 744.40 16.09 o 7 9 0 1432.82 1486.14 27.50 o 9 9 0 592.76 617.98 15.60 o 11 9 0 22.25 20.98 3.61 o 13 9 0 451.15 490.52 18.45 o 15 9 0 4.91 -0.55 3.67 o 2 10 0 58.23 74.43 6.48 o 4 10 0 456.23 506.28 12.80 o 6 10 0 18.04 15.12 3.55 o 8 10 0 484.42 502.58 13.92 o 10 10 0 126.14 139.04 9.44 o 12 10 0 169.70 183.26 11.25 o 14 10 0 779.32 803.17 26.20 o 1 11 0 1174.77 1160.68 28.20 o 3 11 0 301.01 299.14 17.44 o 5 11 0 968.01 981.84 25.48 o 7 11 0 29.29 37.38 5.51 o 9 11 0 37.22 40.35 6.17 o 11 11 0 362.40 353.91 15.96 o 13 11 0 482.04 539.85 20.75 o 0 12 0 1838.17 1914.69 59.86 o 2 12 0 265.24 267.34 16.79 o 4 12 0 431.29 416.98 21.92 o 6 12 0 433.36 407.05 16.40 o 8 12 0 84.67 89.22 8.90 o 10 12 0 242.90 247.15 24.13 o 3 13 0 5.67 4.52 4.42 o 5 13 0 114.86 124.96 9.98 o 7 13 0 8.92 9.24 6.23 o 2 14 0 2.04 0.70 5.53 o 4 14 0 69.83 88.57 13.87 o -21 1 1 68.09 78.77 16.94 o -19 1 1 360.20 371.24 15.25 o -17 1 1 510.95 492.58 16.96 o -15 1 1 90.04 110.55 11.61 o -13 1 1 3378.80 3444.00 53.55 o -11 1 1 2978.59 2996.10 39.83 o -9 1 1 3291.03 3303.72 42.76 o -7 1 1 15788.80 15914.36 223.06 o -5 1 1 1477.67 1454.10 19.23 o -3 1 1 1754.42 1807.43 27.54 o -1 1 1 63.24 55.92 1.64 o 1 1 1 75.78 56.55 2.19 o 3 1 1 2428.81 2754.30 40.61 o 5 1 1 15.05 23.12 1.47 o 7 1 1 7366.76 7348.88 91.81 o 9 1 1 1353.10 1423.57 25.63 o 11 1 1 58.74 69.78 4.29 o 13 1 1 394.66 388.11 13.97 o 15 1 1 1.03 0.32 2.51 o 17 1 1 329.18 341.41 14.79 o 19 1 1 16.98 10.56 4.75 o -20 2 1 66.99 77.33 8.29 o -18 2 1 0.36 3.96 3.05 o -16 2 1 1753.95 1674.00 38.09 o -14 2 1 282.52 317.14 9.39 o -12 2 1 4188.03 4249.25 78.92 o -10 2 1 520.20 471.46 24.05 o -8 2 1 284.76 267.78 4.97 o -6 2 1 16001.81 16829.02 183.57 o -4 2 1 60190.99 57343.20 1245.19 o -2 2 1 566.32 644.61 10.38 o 0 2 1 14.10 6.72 0.90 o 2 2 1 19663.36 20231.00 250.05 o 4 2 1 452.53 406.07 8.30 o 6 2 1 10605.91 11677.81 166.13 o 8 2 1 437.14 373.57 7.06 o 10 2 1 751.30 817.25 21.08 o 12 2 1 2193.22 2212.07 37.10 o 14 2 1 257.19 228.28 10.73 o 16 2 1 412.91 394.00 15.50 o 18 2 1 15.94 10.50 4.18 o -21 3 1 20.24 38.73 6.88 o -19 3 1 8.88 11.39 4.10 o -17 3 1 1.38 3.94 3.06 o -15 3 1 568.09 521.64 16.72 o -13 3 1 38.21 43.20 4.30 o -11 3 1 77.98 60.44 4.85 o -9 3 1 1951.23 2159.16 26.32 o -7 3 1 642.82 760.78 10.47 o -5 3 1 4264.73 4372.19 49.21 o -3 3 1 3768.33 4103.84 45.98 o -1 3 1 1385.04 1441.91 26.70 o 1 3 1 6367.26 6249.21 110.12 o 3 3 1 9809.65 10293.71 126.47 o 5 3 1 1218.67 1326.06 22.07 o 7 3 1 15213.95 15977.58 226.52 o 9 3 1 1502.76 1506.66 26.51 o 11 3 1 966.45 907.23 18.87 o 13 3 1 972.99 934.39 19.72 o 15 3 1 2057.19 2065.88 46.07 o 17 3 1 133.73 141.74 14.88 o 19 3 1 601.69 657.49 23.07 o -20 4 1 191.45 205.44 12.09 o -18 4 1 125.39 114.70 11.06 o -16 4 1 1.62 11.94 11.65 o -14 4 1 1466.41 1411.26 26.55 o -12 4 1 142.98 170.91 5.62 o -10 4 1 740.43 778.68 13.49 o -8 4 1 6722.42 7320.84 82.05 o -6 4 1 9107.57 9537.72 105.48 o -4 4 1 6262.35 6066.79 87.04 o -2 4 1 5864.05 5979.64 147.64 o 0 4 1 10854.33 11031.46 188.56 o 2 4 1 16047.12 15742.19 221.79 o 4 4 1 1.46 0.78 1.02 o 6 4 1 1889.97 1740.04 28.67 o 8 4 1 4507.20 4400.39 66.87 o 10 4 1 317.35 331.24 8.24 o 12 4 1 3750.65 3815.37 52.59 o 14 4 1 1565.83 1619.85 37.94 o 16 4 1 587.15 599.11 26.35 o 18 4 1 577.51 546.80 20.33 o -19 5 1 873.54 895.53 26.80 o -17 5 1 123.13 126.70 7.17 o -15 5 1 18.46 29.91 3.90 o -13 5 1 4785.97 4760.93 63.78 o -11 5 1 467.02 428.32 9.40 o -9 5 1 236.90 291.40 7.04 o -7 5 1 6553.67 7238.04 91.16 o -5 5 1 927.19 888.33 15.68 o -3 5 1 2654.17 2939.83 53.63 o -1 5 1 485.90 505.29 12.10 o 3 5 1 46.60 45.41 2.82 o 5 5 1 456.76 446.90 10.14 o 7 5 1 1131.86 1075.95 20.04 o 9 5 1 31.53 40.18 3.63 o 11 5 1 441.19 406.35 9.86 o 13 5 1 288.50 274.05 8.31 o 15 5 1 135.73 155.49 7.72 o 17 5 1 215.88 204.73 11.90 o -18 6 1 1799.49 1891.60 36.34 o -16 6 1 702.19 736.00 18.11 o -14 6 1 1653.06 1713.86 27.49 o -12 6 1 54.75 53.91 3.81 o -10 6 1 403.35 332.91 8.16 o -8 6 1 973.47 835.25 29.93 o -6 6 1 10986.13 10939.50 135.98 o -4 6 1 365.20 359.37 8.32 o -2 6 1 17854.35 19179.18 463.13 o 0 6 1 766.27 692.57 22.33 o 2 6 1 176.68 188.13 5.85 o 4 6 1 435.95 470.54 10.62 o 6 6 1 1759.67 1801.60 30.44 o 8 6 1 290.07 249.55 11.33 o 10 6 1 1323.52 1284.56 24.69 o 12 6 1 108.11 112.78 5.38 o 14 6 1 553.98 541.13 12.93 o 16 6 1 548.44 562.54 20.03 o -17 7 1 205.54 235.58 12.65 o -15 7 1 60.22 63.83 5.75 o -13 7 1 481.48 505.10 14.39 o -11 7 1 282.52 259.43 8.07 o -9 7 1 3566.24 3501.35 47.77 o -7 7 1 1863.49 1801.52 26.52 o -5 7 1 1585.82 1528.50 25.90 o -3 7 1 303.95 240.93 8.37 o -1 7 1 7268.35 7813.48 137.15 o 1 7 1 9.65 20.51 4.32 o 3 7 1 84.32 105.51 4.67 o 5 7 1 73.21 71.45 6.14 o 7 7 1 618.15 572.42 13.39 o 9 7 1 1711.18 1657.15 30.02 o 11 7 1 123.13 130.29 5.76 o 13 7 1 391.21 384.79 10.55 o 15 7 1 332.31 344.06 10.49 o 17 7 1 33.60 25.79 5.53 o -18 8 1 162.68 159.85 11.39 o -16 8 1 61.60 53.92 7.37 o -14 8 1 184.41 166.32 10.26 o -12 8 1 3.85 6.83 2.64 o -10 8 1 1947.32 1922.25 34.13 o -8 8 1 669.63 663.72 12.90 o -6 8 1 135.54 134.37 4.80 o -4 8 1 1549.52 1464.41 40.25 o -2 8 1 4307.04 4339.14 79.56 o 0 8 1 32.34 43.63 4.04 o 2 8 1 5876.82 5732.20 229.55 o 4 8 1 1374.73 1221.49 33.49 o 6 8 1 3139.09 3191.48 51.15 o 8 8 1 0.91 0.98 1.99 o 10 8 1 21.30 22.44 3.50 o 12 8 1 1253.88 1238.98 22.41 o 14 8 1 223.52 211.82 9.57 o 16 8 1 5.67 7.59 3.37 o -17 9 1 3.97 7.70 3.72 o -15 9 1 132.74 134.59 11.86 o -13 9 1 37.02 43.12 6.54 o -11 9 1 120.25 145.27 9.03 o -9 9 1 82.22 73.99 6.94 o -7 9 1 1.25 3.47 3.92 o -5 9 1 141.58 145.94 5.24 o -3 9 1 1260.92 1215.50 27.43 o -1 9 1 4.88 1.14 1.95 o 1 9 1 42.88 35.49 6.03 o 3 9 1 5868.57 5943.41 89.43 o 5 9 1 3159.54 3132.57 53.98 o 7 9 1 493.52 472.29 12.69 o 9 9 1 17.31 23.00 3.54 o 11 9 1 77.95 95.77 6.78 o 13 9 1 141.37 132.34 12.92 o 15 9 1 0.89 2.56 3.08 o -14 10 1 334.32 306.25 22.07 o -12 10 1 53.06 52.60 7.00 o -10 10 1 122.52 110.12 8.78 o -8 10 1 42.08 43.49 5.83 o -6 10 1 58.33 54.59 10.20 o -4 10 1 199.29 194.37 7.45 o -2 10 1 870.22 845.32 21.77 o 0 10 1 118.39 119.72 7.04 o 2 10 1 487.67 461.11 15.06 o 4 10 1 34.21 43.08 4.35 o 6 10 1 509.86 493.52 13.27 o 8 10 1 14.66 12.54 3.05 o 10 10 1 59.45 48.08 8.25 o 12 10 1 123.62 123.55 8.11 o -13 11 1 74.24 60.19 8.03 o -11 11 1 213.08 231.10 12.62 o -9 11 1 114.00 98.85 8.73 o -7 11 1 1110.33 1128.99 30.10 o -5 11 1 135.36 127.65 17.54 o -3 11 1 52.64 60.05 6.18 o -1 11 1 91.89 86.73 5.39 o 1 11 1 1039.89 1096.38 27.13 o 3 11 1 1.19 3.62 2.36 o 5 11 1 230.41 220.98 9.03 o 7 11 1 2009.12 2146.09 47.37 o 9 11 1 52.85 59.16 7.30 o 11 11 1 287.69 291.13 14.53 o -12 12 1 5.40 13.23 4.63 o -10 12 1 47.92 44.76 7.02 o -8 12 1 70.10 70.21 9.30 o -6 12 1 102.35 99.67 8.59 o -4 12 1 34.65 26.46 5.01 o -2 12 1 38.86 50.19 6.18 o 0 12 1 16.69 12.75 8.60 o 2 12 1 361.53 369.55 14.36 o 4 12 1 12.62 6.94 4.83 o 6 12 1 407.35 468.05 24.23 o 8 12 1 68.66 92.48 15.33 o 10 12 1 224.94 220.00 25.89 o -9 13 1 253.10 262.35 14.36 o -7 13 1 471.65 538.26 20.15 o -5 13 1 13.06 29.60 5.65 o -3 13 1 129.31 142.16 14.28 o -1 13 1 47.47 64.99 7.11 o 7 13 1 71.82 85.65 14.68 o -4 14 1 68.65 78.11 12.77 o -22 0 2 1128.59 1097.86 44.25 o -20 0 2 2536.01 2634.78 80.61 o -18 0 2 675.38 616.94 27.25 o -16 0 2 2.54 12.06 4.12 o -14 0 2 362.65 313.27 11.92 o -12 0 2 2418.91 2427.50 46.92 o -10 0 2 1678.44 1826.48 47.21 o -8 0 2 23.74 35.89 4.02 o -6 0 2 41.29 56.92 5.63 o -4 0 2 157.16 124.99 3.88 o -2 0 2 13381.62 14337.64 255.94 o 0 0 2 48552.57 45556.55 807.11 o 2 0 2 24.20 49.41 11.41 o 4 0 2 534.01 455.83 11.62 o 6 0 2 2154.11 2436.75 47.37 o 8 0 2 34558.59 36138.77 618.76 o 10 0 2 1909.28 1738.39 52.74 o 12 0 2 1603.91 1602.25 51.51 o 14 0 2 2710.67 2567.87 77.10 o 16 0 2 797.53 806.62 34.80 o 18 0 2 332.28 327.67 22.22 o -21 1 2 45.16 45.01 6.71 o -19 1 2 90.37 98.03 8.25 o -17 1 2 1182.82 1162.99 28.84 o -15 1 2 148.32 141.71 6.12 o -13 1 2 1317.37 1303.85 38.88 o -11 1 2 1390.07 1392.31 23.39 o -9 1 2 130.74 147.43 5.57 o -7 1 2 1040.56 1059.94 14.95 o -5 1 2 7305.28 7761.36 109.21 o -3 1 2 3418.10 3629.56 45.63 o -1 1 2 2869.77 3007.97 30.88 o 1 1 2 9039.94 9521.26 105.19 o 3 1 2 9828.25 9926.05 140.91 o 5 1 2 1015.61 895.94 16.38 o 7 1 2 427.30 351.84 7.10 o 9 1 2 7560.49 8123.54 117.77 o 11 1 2 656.77 610.51 17.85 o 13 1 2 1076.66 1046.00 39.88 o 15 1 2 103.38 116.34 9.02 o 17 1 2 176.35 185.15 11.20 o -22 2 2 77.08 93.73 9.47 o -20 2 2 10.42 10.05 5.08 o -18 2 2 769.18 720.42 21.60 o -16 2 2 3121.57 3217.54 51.92 o -14 2 2 13.36 6.07 3.45 o -12 2 2 3279.75 3402.32 45.04 o -10 2 2 2792.90 2853.18 37.69 o -8 2 2 128.21 184.27 6.28 o -6 2 2 1588.44 1408.59 19.07 o -4 2 2 118166.58 101142.98 3764.16 o -2 2 2 4205.09 4556.29 56.52 o 0 2 2 38102.87 37388.82 413.86 o 2 2 2 12954.02 13848.00 179.14 o 4 2 2 2154.14 2262.11 35.17 o 6 2 2 50.35 16.54 2.18 o 8 2 2 2751.58 2819.65 45.05 o 10 2 2 1346.87 1277.15 20.67 o 12 2 2 31.74 26.89 4.55 o 14 2 2 320.25 286.97 12.65 o 16 2 2 229.01 222.95 12.05 o 18 2 2 26.56 28.14 6.31 o -21 3 2 25.29 25.17 5.54 o -19 3 2 36.23 35.59 5.98 o -17 3 2 32.07 35.62 8.95 o -15 3 2 677.50 639.77 14.93 o -13 3 2 275.98 275.26 8.31 o -11 3 2 4108.33 3956.45 51.48 o -9 3 2 7661.66 7702.87 85.99 o -7 3 2 1539.61 1746.61 21.11 o -5 3 2 9949.67 10002.35 109.87 o -3 3 2 222.65 242.97 4.49 o -1 3 2 125.32 86.47 4.50 o 1 3 2 13153.45 13142.14 160.55 o 3 3 2 101.72 79.66 3.40 o 5 3 2 9578.14 9815.58 140.74 o 7 3 2 1030.04 989.19 26.73 o 9 3 2 3.99 9.58 2.30 o 11 3 2 65.59 60.31 4.06 o 13 3 2 0.34 0.68 2.61 o 15 3 2 256.81 245.91 25.99 o 17 3 2 30.19 37.26 6.60 o -20 4 2 145.72 142.24 10.08 o -18 4 2 13.96 17.74 3.52 o -16 4 2 1696.68 1687.47 31.06 o -14 4 2 1067.09 995.38 20.10 o -12 4 2 102.63 103.34 5.40 o -10 4 2 589.34 620.13 9.65 o -8 4 2 9223.27 9812.60 108.73 o -6 4 2 20939.43 23491.08 255.73 o -4 4 2 648.33 674.98 10.25 o -2 4 2 1895.86 1978.23 30.02 o 0 4 2 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