#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:49:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181297 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/75/2237514.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_2237514_Fobs loop_ _publ_author_name 'Wu, Yunshan' 'Rodenburg, Douglas L.' 'Ibrahim, Mohamed A.' 'McChesney, James D.' 'Avery, Mitchell A.' _publ_section_title ; Stevioside methanol tetrasolvate ; _journal_coeditor_code JJ2161 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o410 _journal_page_last o411 _journal_volume 69 _journal_year 2013 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.231 _cell_angle_gamma 90.000 _cell_length_a 15.0413 _cell_length_b 7.7866 _cell_length_c 19.6443 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8237 _cod_data_source_file jj2161Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mohamad_stevoide_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.45 _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+1/2, -z' 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 1 -9 0 16.42 13.59 1.43 o 2 -9 0 452.55 494.62 10.18 o 3 -9 0 36.22 29.72 2.43 o 4 -9 0 9.28 7.85 1.68 o 5 -9 0 19.68 16.20 3.50 o 0 -8 0 667.96 658.69 20.22 o 1 -8 0 854.70 841.48 13.53 o 2 -8 0 102.06 99.68 2.96 o 3 -8 0 179.33 188.90 4.24 o 4 -8 0 160.12 174.16 4.10 o 5 -8 0 161.92 153.17 3.74 o 6 -8 0 396.00 409.96 9.00 o 7 -8 0 99.59 112.78 3.70 o 8 -8 0 44.80 49.63 2.36 o 9 -8 0 10.56 13.88 2.37 o 1 -7 0 471.04 444.72 5.55 o 2 -7 0 41.71 44.62 1.56 o 3 -7 0 310.74 297.33 4.21 o 4 -7 0 82.54 85.13 2.46 o 5 -7 0 38.28 53.74 2.14 o 6 -7 0 135.69 143.37 3.74 o 7 -7 0 52.00 65.97 2.84 o 8 -7 0 310.74 293.26 6.28 o 9 -7 0 163.67 168.45 7.52 o 10 -7 0 186.96 186.78 5.06 o 11 -7 0 45.33 38.58 4.22 o 0 -6 0 23.77 34.06 2.59 o 1 -6 0 96.41 90.23 1.81 o 2 -6 0 1258.42 1142.15 14.03 o 3 -6 0 764.50 763.42 9.00 o 4 -6 0 111.39 120.76 2.81 o 5 -6 0 949.34 1019.60 12.18 o 6 -6 0 41.83 44.28 1.62 o 7 -6 0 1756.44 1675.56 19.84 o 8 -6 0 188.85 186.32 4.05 o 9 -6 0 3.72 4.64 1.26 o 10 -6 0 140.34 146.37 4.12 o 11 -6 0 26.87 35.52 2.26 o 12 -6 0 18.92 30.93 1.98 o 13 -6 0 24.55 25.57 1.86 o 1 -5 0 913.87 806.34 9.15 o 2 -5 0 542.19 518.60 6.92 o 3 -5 0 81.43 90.80 2.50 o 4 -5 0 70.75 89.68 2.54 o 5 -5 0 214.53 228.09 4.84 o 6 -5 0 799.53 827.74 12.59 o 7 -5 0 147.03 145.84 4.03 o 8 -5 0 165.33 167.54 3.74 o 9 -5 0 408.63 393.72 6.40 o 10 -5 0 492.10 462.85 8.00 o 11 -5 0 21.46 22.18 2.69 o 12 -5 0 206.98 235.54 5.50 o 13 -5 0 0.33 0.28 1.28 o 14 -5 0 7.22 11.22 1.97 o 15 -5 0 32.66 35.46 2.55 o 0 -4 0 449.01 486.60 14.15 o 1 -4 0 1426.42 1504.50 20.60 o 2 -4 0 5140.69 5164.11 63.64 o 3 -4 0 732.68 724.96 11.10 o 4 -4 0 1770.64 1828.80 29.52 o 5 -4 0 308.09 345.87 6.89 o 6 -4 0 226.18 243.08 6.11 o 7 -4 0 263.26 252.04 6.87 o 8 -4 0 1700.23 1833.59 37.99 o 9 -4 0 387.32 422.17 8.05 o 10 -4 0 879.11 830.55 14.28 o 11 -4 0 497.10 494.21 9.35 o 12 -4 0 186.62 198.40 6.52 o 13 -4 0 278.83 291.81 8.87 o 14 -4 0 203.80 209.93 5.81 o 15 -4 0 191.11 200.22 5.21 o 16 -4 0 109.04 111.36 5.78 o 1 -3 0 340.84 338.75 7.51 o 2 -3 0 632.47 676.75 13.99 o 3 -3 0 3473.17 3609.51 60.42 o 4 -3 0 662.51 791.89 17.72 o 5 -3 0 1753.57 1770.46 33.03 o 6 -3 0 525.30 530.68 11.06 o 7 -3 0 749.02 780.08 16.93 o 8 -3 0 769.79 803.65 14.45 o 9 -3 0 1151.56 1106.43 19.71 o 10 -3 0 5.03 6.02 1.30 o 11 -3 0 471.31 446.28 8.73 o 12 -3 0 777.14 778.41 13.72 o 13 -3 0 445.36 434.67 9.92 o 14 -3 0 43.26 49.81 3.29 o 15 -3 0 92.76 94.65 5.55 o 16 -3 0 4.87 4.96 1.93 o 17 -3 0 117.51 137.47 9.85 o 0 -2 0 17090.07 16457.86 574.52 o 1 -2 0 9044.28 7861.28 257.48 o 2 -2 0 4766.86 4884.47 130.64 o 3 -2 0 4920.52 4632.71 106.25 o 4 -2 0 1104.75 1127.58 20.38 o 5 -2 0 1031.08 1044.79 23.16 o 6 -2 0 4392.17 4593.27 75.76 o 7 -2 0 794.75 803.53 17.05 o 8 -2 0 1192.70 1230.85 19.14 o 9 -2 0 168.33 171.24 5.76 o 10 -2 0 333.86 330.82 7.03 o 11 -2 0 32.77 39.08 2.14 o 12 -2 0 498.97 478.46 7.69 o 13 -2 0 637.94 590.26 8.34 o 14 -2 0 137.45 130.03 3.63 o 15 -2 0 129.42 113.16 3.77 o 16 -2 0 4.98 8.10 1.64 o 17 -2 0 7.95 9.51 6.24 o 1 -1 0 8074.08 7586.59 176.22 o 2 -1 0 1995.85 2012.01 41.53 o 3 -1 0 201.79 194.23 4.42 o 4 -1 0 3466.67 3522.44 67.89 o 5 -1 0 2885.18 2727.04 46.41 o 6 -1 0 701.48 711.96 12.70 o 7 -1 0 1169.81 1268.12 21.76 o 8 -1 0 1759.90 1821.76 27.92 o 9 -1 0 11.98 17.64 1.34 o 10 -1 0 152.01 147.34 5.97 o 11 -1 0 976.79 955.04 18.32 o 12 -1 0 253.50 257.61 5.47 o 13 -1 0 883.88 888.23 11.50 o 14 -1 0 51.07 53.89 2.63 o 15 -1 0 21.11 27.30 1.42 o 16 -1 0 64.11 73.10 4.05 o 17 -1 0 230.65 248.09 13.48 o 1 0 0 526.29 518.01 14.89 o 2 0 0 1921.09 1751.97 58.15 o 3 0 0 70.68 55.71 2.05 o 4 0 0 29.96 25.37 1.55 o 5 0 0 1066.17 1125.96 25.45 o 6 0 0 497.15 494.18 11.30 o 7 0 0 2255.24 2193.79 39.74 o 8 0 0 2051.73 2292.15 36.15 o 9 0 0 515.57 553.96 9.95 o 10 0 0 6.29 10.90 2.30 o 11 0 0 354.47 331.82 6.81 o 12 0 0 115.12 109.45 7.14 o 13 0 0 2.40 4.81 1.64 o 14 0 0 63.14 82.72 3.71 o 15 0 0 0.42 2.99 2.25 o 16 0 0 8.17 7.07 1.44 o 17 0 0 184.65 176.09 6.99 o 18 0 0 0.48 2.41 1.97 o 1 1 0 8079.96 8003.40 167.27 o 2 1 0 1999.48 1983.88 51.26 o 3 1 0 200.73 195.60 5.28 o 4 1 0 3467.66 3435.09 75.70 o 5 1 0 2891.17 2689.07 105.06 o 6 1 0 696.70 724.20 20.31 o 7 1 0 1178.52 1246.11 22.09 o 8 1 0 1754.81 1797.97 28.15 o 9 1 0 11.99 18.58 2.00 o 10 1 0 155.65 150.10 4.94 o 11 1 0 978.13 965.81 18.93 o 12 1 0 250.18 254.45 11.59 o 13 1 0 883.83 875.42 12.54 o 14 1 0 51.30 52.72 2.73 o 15 1 0 21.92 22.87 3.03 o 16 1 0 63.57 69.76 5.48 o 17 1 0 230.08 232.12 34.70 o 0 2 0 17138.50 16174.67 644.21 o 1 2 0 9036.82 8349.07 205.18 o 2 2 0 4738.21 4574.66 94.43 o 3 2 0 4908.56 4975.81 130.79 o 4 2 0 1107.79 1085.67 49.08 o 5 2 0 1027.90 1060.58 28.62 o 6 2 0 4407.79 4585.70 131.36 o 7 2 0 790.47 786.82 25.30 o 8 2 0 1186.51 1156.35 51.61 o 9 2 0 167.89 166.25 5.12 o 10 2 0 332.81 307.00 10.58 o 11 2 0 32.52 30.68 4.17 o 12 2 0 496.79 489.84 11.94 o 13 2 0 630.77 577.14 15.66 o 14 2 0 138.33 130.19 6.60 o 15 2 0 131.14 120.51 4.28 o 16 2 0 4.88 13.13 3.50 o 17 2 0 8.46 7.66 2.85 o 1 3 0 345.26 352.66 10.27 o 2 3 0 630.10 707.40 25.28 o 3 3 0 3500.62 3749.25 146.00 o 4 3 0 668.64 728.49 34.15 o 5 3 0 1746.55 1730.58 51.85 o 6 3 0 524.07 537.49 20.47 o 7 3 0 755.87 773.21 25.22 o 8 3 0 769.21 772.70 37.65 o 9 3 0 1149.32 1134.76 51.44 o 11 3 0 470.63 463.26 27.47 o 12 3 0 770.09 770.77 16.84 o 13 3 0 440.82 422.80 11.85 o 14 3 0 42.81 47.91 3.47 o 15 3 0 93.50 97.17 4.17 o 0 4 0 436.97 481.57 22.33 o 1 4 0 1436.14 1579.34 63.26 o 2 4 0 5137.88 5197.25 206.42 o 3 4 0 732.26 678.36 32.40 o 4 4 0 1762.50 1819.46 76.39 o 5 4 0 309.82 340.82 18.39 o 12 4 0 186.61 191.26 7.37 o 13 4 0 276.16 303.33 9.91 o 14 4 0 205.46 222.76 10.94 o 15 4 0 189.80 193.07 8.10 o 3 5 0 81.31 81.21 8.76 o 11 5 0 20.50 16.20 4.16 o 12 5 0 208.52 235.53 12.04 o 13 5 0 0.40 1.15 1.84 o 14 5 0 6.93 11.16 2.41 o 15 5 0 31.12 34.59 2.63 o 7 6 0 1754.59 1638.88 60.20 o 8 6 0 189.57 183.00 11.60 o 11 6 0 26.58 36.12 5.03 o 13 6 0 24.64 28.24 3.28 o 4 7 0 82.00 72.67 7.66 o 5 7 0 39.07 63.26 7.00 o 6 7 0 136.65 142.94 9.85 o 7 7 0 51.04 61.95 6.79 o 8 7 0 310.32 289.60 14.45 o 0 8 0 655.10 680.33 27.14 o 1 8 0 854.70 861.36 33.05 o 2 8 0 103.75 95.88 8.32 o 3 8 0 176.74 191.10 11.16 o 4 8 0 165.14 182.78 10.51 o 5 8 0 160.87 145.78 9.19 o 6 8 0 390.57 395.33 17.51 o 7 8 0 98.16 110.10 7.66 o 8 8 0 45.48 44.22 4.60 o 1 9 0 15.97 14.45 3.28 o 2 9 0 453.32 485.95 19.48 o 3 9 0 37.22 31.08 4.16 o 4 9 0 9.47 8.32 2.63 o 5 9 0 20.24 25.39 3.28 o -5 -9 1 28.30 20.58 3.72 o -4 -9 1 59.32 64.32 3.45 o -3 -9 1 77.96 87.83 4.03 o -2 -9 1 26.39 23.55 1.65 o -1 -9 1 35.64 30.48 1.84 o 0 -9 1 416.52 456.04 8.70 o 1 -9 1 240.25 239.89 5.78 o 2 -9 1 62.55 67.39 2.80 o 3 -9 1 90.48 86.89 3.91 o 4 -9 1 116.03 116.42 5.57 o -9 -8 1 25.61 27.20 2.80 o -8 -8 1 262.75 277.84 6.42 o -7 -8 1 175.39 170.15 4.70 o -6 -8 1 319.34 310.23 7.37 o -5 -8 1 170.90 163.44 4.84 o -4 -8 1 310.05 310.26 8.07 o -3 -8 1 364.79 345.35 6.76 o -2 -8 1 157.79 162.15 3.70 o -1 -8 1 129.09 131.63 3.28 o 0 -8 1 190.22 184.27 4.01 o 1 -8 1 334.64 325.40 5.84 o 2 -8 1 132.04 132.35 3.33 o 3 -8 1 88.72 82.42 3.38 o 4 -8 1 50.54 54.65 2.31 o 5 -8 1 80.07 76.38 2.60 o 6 -8 1 257.07 276.22 6.69 o 7 -8 1 14.27 13.70 1.53 o 8 -8 1 307.85 317.46 7.03 o -12 -7 1 24.45 21.67 5.25 o -11 -7 1 158.80 170.55 4.77 o -10 -7 1 1.31 -0.76 1.90 o -9 -7 1 125.04 132.27 3.85 o -8 -7 1 18.86 20.43 2.20 o -7 -7 1 42.26 45.55 2.37 o -6 -7 1 94.28 112.86 3.35 o -5 -7 1 80.11 74.37 2.31 o -4 -7 1 212.60 187.87 3.44 o -3 -7 1 341.84 322.41 4.55 o -2 -7 1 404.69 387.80 5.45 o -1 -7 1 282.20 282.46 3.77 o 0 -7 1 3.94 4.50 0.82 o 1 -7 1 261.93 256.04 3.85 o 2 -7 1 297.40 270.38 3.62 o 3 -7 1 616.63 596.96 7.30 o 4 -7 1 66.24 80.38 2.28 o 5 -7 1 818.45 764.98 10.55 o 6 -7 1 94.87 90.94 2.99 o 7 -7 1 0.08 0.07 0.91 o 8 -7 1 16.97 13.50 1.60 o 9 -7 1 163.39 158.73 3.80 o 10 -7 1 166.46 181.51 5.28 o 11 -7 1 32.76 34.33 3.58 o -13 -6 1 142.75 158.81 4.39 o -12 -6 1 418.65 466.49 9.50 o -11 -6 1 192.69 188.31 4.69 o -10 -6 1 27.15 27.91 3.29 o -9 -6 1 166.06 156.20 4.04 o -8 -6 1 350.22 330.55 5.54 o -7 -6 1 471.21 469.57 6.63 o -6 -6 1 45.48 36.47 1.49 o -5 -6 1 581.11 538.60 7.14 o -4 -6 1 104.44 110.50 2.56 o -3 -6 1 458.52 485.23 5.97 o -2 -6 1 54.00 58.40 1.54 o -1 -6 1 1340.44 1323.94 13.49 o 0 -6 1 36.47 41.47 1.36 o 1 -6 1 294.95 288.25 4.05 o 2 -6 1 302.46 296.81 4.18 o 3 -6 1 120.35 120.57 2.24 o 4 -6 1 169.65 169.61 2.93 o 5 -6 1 597.61 590.25 6.97 o 6 -6 1 1225.79 1117.69 12.56 o 7 -6 1 749.93 700.20 9.99 o 8 -6 1 231.09 214.13 4.19 o 9 -6 1 56.24 54.09 3.45 o 10 -6 1 30.09 39.11 2.33 o 11 -6 1 3.00 5.28 1.33 o 12 -6 1 192.85 211.08 6.96 o 13 -6 1 401.04 447.61 11.76 o -15 -5 1 133.18 173.61 7.60 o -14 -5 1 7.20 12.96 1.71 o -13 -5 1 43.24 54.76 2.55 o -12 -5 1 68.62 54.62 2.97 o -11 -5 1 64.67 73.95 3.20 o -10 -5 1 192.38 177.27 3.94 o -9 -5 1 792.30 766.12 10.97 o -8 -5 1 191.26 195.20 3.93 o -7 -5 1 355.91 353.78 6.79 o -6 -5 1 60.42 55.86 2.02 o -5 -5 1 84.17 78.11 2.21 o -4 -5 1 377.47 372.04 5.55 o -3 -5 1 156.74 158.48 2.91 o -2 -5 1 106.11 110.84 2.03 o -1 -5 1 252.34 267.88 3.74 o 0 -5 1 451.57 460.06 6.04 o 1 -5 1 13.90 22.37 1.26 o 2 -5 1 644.79 612.25 8.02 o 3 -5 1 226.80 259.06 4.66 o 4 -5 1 1200.83 1258.37 18.96 o 5 -5 1 1251.18 1292.11 21.83 o 6 -5 1 547.49 523.59 8.41 o 7 -5 1 2005.06 1901.62 29.69 o 8 -5 1 117.99 122.73 3.02 o 9 -5 1 444.16 452.08 8.44 o 10 -5 1 678.10 665.03 12.47 o 11 -5 1 370.45 370.11 7.17 o 12 -5 1 437.61 468.29 10.06 o 13 -5 1 16.95 26.70 2.13 o 14 -5 1 68.28 71.82 4.52 o 15 -5 1 3.16 1.97 2.08 o -16 -4 1 581.86 589.50 18.34 o -15 -4 1 43.79 47.11 3.17 o -14 -4 1 54.91 69.64 3.35 o -13 -4 1 64.62 71.02 6.74 o -12 -4 1 460.22 481.09 12.52 o -11 -4 1 226.72 221.79 5.71 o -10 -4 1 224.15 223.17 5.61 o -9 -4 1 86.04 98.09 3.39 o -8 -4 1 263.69 285.73 7.80 o -7 -4 1 440.85 469.02 8.98 o -6 -4 1 127.04 129.59 2.93 o -5 -4 1 820.41 841.73 12.81 o -4 -4 1 532.21 529.36 8.34 o -3 -4 1 1772.78 1833.65 34.05 o -2 -4 1 851.44 799.47 10.06 o -1 -4 1 1471.84 1540.24 20.96 o 0 -4 1 128.68 122.94 2.49 o 1 -4 1 329.46 358.95 5.64 o 2 -4 1 2542.25 2635.15 40.75 o 3 -4 1 890.95 1002.22 14.52 o 4 -4 1 22.30 21.57 1.49 o 5 -4 1 389.06 368.83 8.39 o 6 -4 1 2041.43 2066.65 38.39 o 7 -4 1 4127.48 4040.71 80.23 o 8 -4 1 236.07 254.97 7.09 o 9 -4 1 15.94 14.87 1.39 o 10 -4 1 922.07 881.19 15.02 o 11 -4 1 493.72 489.36 9.19 o 12 -4 1 105.24 99.98 3.59 o 13 -4 1 307.52 337.21 7.28 o 14 -4 1 49.75 46.20 2.51 o 15 -4 1 324.18 326.93 7.33 o 16 -4 1 79.14 97.67 5.36 o -17 -3 1 1.93 8.31 4.38 o -16 -3 1 35.94 40.84 2.74 o -15 -3 1 15.50 23.22 2.44 o -14 -3 1 29.09 34.62 2.97 o -13 -3 1 79.19 79.00 4.42 o -12 -3 1 674.55 634.99 12.88 o -11 -3 1 851.97 817.25 13.44 o -10 -3 1 456.59 481.28 9.01 o -9 -3 1 1252.51 1308.11 23.38 o -8 -3 1 136.37 132.85 3.49 o -7 -3 1 1585.40 1698.36 34.29 o -6 -3 1 1055.23 1112.74 18.19 o -5 -3 1 2198.97 2174.07 30.98 o -4 -3 1 3263.66 3316.38 49.99 o -3 -3 1 6878.70 6831.80 109.50 o -2 -3 1 1380.29 1501.76 25.29 o -1 -3 1 1334.11 1442.38 38.17 o 0 -3 1 261.40 267.39 6.92 o 1 -3 1 4453.21 4818.77 90.12 o 2 -3 1 3772.19 3988.50 249.54 o 3 -3 1 1893.86 2055.58 39.51 o 4 -3 1 1844.37 1897.65 37.52 o 5 -3 1 327.11 342.72 7.43 o 6 -3 1 2443.68 2480.76 56.70 o 7 -3 1 234.20 295.30 7.39 o 8 -3 1 433.87 449.64 10.90 o 9 -3 1 495.08 516.92 12.31 o 10 -3 1 765.11 754.12 14.15 o 11 -3 1 0.21 1.49 1.44 o 12 -3 1 365.17 328.57 7.00 o 13 -3 1 764.73 716.98 13.10 o 14 -3 1 299.18 282.51 7.07 o 15 -3 1 168.89 167.21 4.86 o 16 -3 1 120.93 134.78 5.15 o -17 -2 1 30.84 36.20 5.58 o -16 -2 1 239.32 237.93 8.09 o -15 -2 1 360.08 375.17 8.35 o -14 -2 1 33.59 35.01 2.82 o -13 -2 1 96.95 104.52 2.72 o -12 -2 1 180.01 185.27 4.17 o -11 -2 1 178.93 169.39 4.70 o -10 -2 1 550.81 553.70 9.26 o -9 -2 1 411.37 440.93 7.56 o -8 -2 1 303.27 359.64 6.66 o -7 -2 1 201.82 211.57 4.98 o -6 -2 1 1217.72 1310.82 24.12 o -5 -2 1 695.51 690.04 12.44 o -4 -2 1 1175.51 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