#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/89/2208903.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_2208903_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Lensink, Cornelis' 'Falshaw, Andrew' _publ_section_title ; 1D-1,2,5,6-Tetra-O-methyl-3,4-di-O-phosphinoyl-chiro-inositol 2.5-hydrate ; _journal_coeditor_code HG2027 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2099 _journal_page_last o2101 _journal_volume 62 _journal_year 2006 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.1150 _cell_length_b 13.1150 _cell_length_c 39.4410 _exptl_crystal_F_000 2880.00 _reflns_d_resolution_high 0.8091 _[local]_cod_data_source_file hg2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c409r in P 4(1) 2(1) 2 11 refns deleted April 2006' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.67 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 12420.56 10605.07 356.18 o 1 2 0 23301.05 32499.36 320.32 o 2 2 0 24165.00 29006.09 471.37 o 1 3 0 1872.22 1922.90 85.44 o 3 3 0 13149.82 13079.86 224.69 o 0 4 0 7369.74 6202.58 170.48 o 1 4 0 577.97 649.27 76.35 o 2 4 0 86.54 55.85 70.95 o 3 4 0 8713.42 7162.70 140.27 o 4 4 0 152.23 161.17 125.85 o 1 5 0 173.26 213.53 86.48 o 2 5 0 14.51 109.00 83.46 o 3 5 0 667.91 656.67 102.48 o 4 5 0 1983.47 2029.44 128.45 o 5 5 0 424.21 214.95 166.55 o 0 6 0 12242.55 11051.00 267.44 o 1 6 0 1651.18 2032.55 125.27 o 2 6 0 194.43 199.85 101.28 o 3 6 0 7132.78 5803.71 168.13 o 4 6 0 577.14 571.48 119.64 o 5 6 0 3271.61 3561.31 163.27 o 6 6 0 3454.09 3626.84 251.47 o 1 7 0 250.95 412.74 117.36 o 2 7 0 1945.59 2045.32 140.07 o 3 7 0 2023.63 2315.51 151.01 o 4 7 0 778.06 597.51 126.67 o 5 7 0 169.66 111.94 130.16 o 6 7 0 183.76 121.07 148.21 o 7 7 0 2.36 -223.75 223.75 o 0 8 0 4327.78 3750.66 227.93 o 1 8 0 73.47 130.00 124.28 o 2 8 0 143.01 103.27 126.17 o 3 8 0 513.81 485.19 139.18 o 4 8 0 160.31 63.81 137.03 o 5 8 0 309.77 237.05 140.65 o 6 8 0 1048.87 1068.73 172.02 o 7 8 0 18.20 -94.39 164.25 o 8 8 0 1595.77 827.36 376.13 o 1 9 0 214.28 17.67 144.42 o 2 9 0 79.27 183.61 141.52 o 3 9 0 29.34 22.38 149.86 o 4 9 0 418.63 514.78 151.92 o 5 9 0 236.89 193.82 163.52 o 6 9 0 74.40 399.40 167.96 o 7 9 0 114.40 49.15 178.07 o 8 9 0 197.13 163.13 202.50 o 9 9 0 297.49 -156.25 282.57 o 0 10 0 1525.78 2200.80 273.11 o 1 10 0 519.85 573.59 169.82 o 2 10 0 282.37 196.69 161.58 o 3 10 0 576.13 535.68 178.90 o 4 10 0 26.90 -35.84 163.54 o 5 10 0 119.41 409.81 179.16 o 6 10 0 190.66 461.20 192.71 o 7 10 0 1146.75 892.54 216.66 o 8 10 0 1158.61 834.09 286.98 o 9 10 0 223.42 113.62 293.52 o 10 10 0 37.83 270.23 457.91 o 1 11 0 251.37 97.84 189.61 o 2 11 0 50.81 212.08 198.06 o 3 11 0 1036.98 1040.63 217.04 o 4 11 0 470.52 589.16 191.48 o 5 11 0 101.00 327.00 203.84 o 6 11 0 20.99 -173.24 209.77 o 7 11 0 6.70 121.30 268.69 o 8 11 0 361.99 83.20 308.55 o 9 11 0 157.46 244.86 367.62 o 10 11 0 112.30 -72.41 443.91 o 11 11 0 195.98 -667.35 667.35 o 0 12 0 1290.65 1261.22 350.14 o 1 12 0 158.62 183.53 239.52 o 2 12 0 542.73 284.67 225.85 o 3 12 0 13.38 279.01 235.31 o 4 12 0 106.01 209.11 212.62 o 5 12 0 136.53 -54.02 246.45 o 6 12 0 117.67 104.28 295.16 o 7 12 0 2.79 314.91 355.09 o 8 12 0 74.76 -429.49 429.49 o 9 12 0 226.71 -179.07 803.08 o 10 12 0 14.97 226.33 673.36 o 1 13 0 352.61 239.54 286.36 o 2 13 0 2.64 45.80 291.53 o 3 13 0 96.36 -171.86 285.86 o 4 13 0 267.21 341.89 294.19 o 5 13 0 106.01 -319.54 319.54 o 6 13 0 41.26 550.67 386.49 o 7 13 0 0.47 -470.64 470.64 o 8 13 0 189.01 180.84 463.62 o 0 14 0 5.34 180.23 435.16 o 1 14 0 20.24 56.66 317.52 o 2 14 0 39.08 -206.99 457.07 o 3 14 0 68.62 407.33 447.78 o 4 14 0 24.11 -235.45 365.53 o 5 14 0 24.80 8.64 903.70 o 6 14 0 0.11 884.74 586.78 o 7 14 0 9.28 -264.97 659.25 o 1 15 0 53.18 -223.14 459.24 o 3 15 0 0.02 -617.00 659.87 o 5 15 0 0.03 -323.26 687.27 o 1 1 1 338.12 383.56 27.15 o -1 2 1 6544.35 5706.22 101.29 o 1 2 1 6480.06 5853.79 152.05 o 2 2 1 607.11 547.15 55.52 o -2 3 1 5298.31 4169.80 170.94 o -1 3 1 1670.66 1580.04 74.64 o 0 3 1 168.32 178.49 52.22 o 1 3 1 1656.88 1718.17 110.50 o 2 3 1 5218.78 4242.16 195.25 o 3 3 1 26139.69 29845.11 243.16 o -3 4 1 7356.56 7089.32 135.20 o -2 4 1 17338.64 18620.91 277.62 o -1 4 1 2391.98 2450.66 111.08 o 0 4 1 4669.61 4137.99 108.75 o 1 4 1 2414.58 2425.25 110.17 o 2 4 1 17377.82 18963.62 272.43 o 3 4 1 7443.94 7238.34 168.19 o 4 4 1 4139.41 3547.44 115.29 o -4 5 1 3960.09 3541.82 127.55 o -3 5 1 1001.43 972.00 102.70 o -2 5 1 6795.56 6271.60 137.59 o -1 5 1 23727.34 27395.15 635.96 o 0 5 1 978.01 1117.42 97.11 o 1 5 1 23776.25 26567.30 578.55 o 2 5 1 6761.69 6482.25 136.96 o 3 5 1 1024.03 1227.01 106.38 o 4 5 1 3918.56 3529.04 135.34 o 5 5 1 2204.93 2382.52 143.57 o -5 6 1 3926.97 3668.90 157.84 o -4 6 1 2941.47 3260.06 156.01 o -3 6 1 849.93 965.77 118.49 o -2 6 1 1854.42 1770.48 122.50 o -1 6 1 15824.38 16003.94 327.45 o 0 6 1 475.55 622.11 106.75 o 1 6 1 15864.41 15576.77 264.75 o 2 6 1 1851.70 1907.42 122.32 o 3 6 1 872.71 1052.92 114.57 o 4 6 1 3004.73 3258.02 152.43 o 5 6 1 3908.66 3937.10 164.48 o 6 6 1 0.00 69.13 132.14 o -6 7 1 105.86 139.00 145.25 o -5 7 1 575.75 577.07 137.23 o -4 7 1 2190.24 2455.32 151.02 o -3 7 1 1393.92 1562.23 139.98 o -2 7 1 2498.51 2731.01 150.26 o -1 7 1 6686.27 6370.41 280.50 o 0 7 1 1504.01 1615.63 137.97 o 1 7 1 6747.74 6572.92 306.05 o 2 7 1 2487.60 2822.60 151.13 o 3 7 1 1383.95 1743.31 142.29 o 4 7 1 2189.75 2402.80 151.69 o 5 7 1 587.62 727.62 139.75 o 6 7 1 112.76 46.30 144.98 o 7 7 1 8.52 -55.04 157.61 o -7 8 1 4803.95 4714.15 302.79 o -6 8 1 832.14 856.97 174.00 o -5 8 1 101.94 358.25 140.91 o -4 8 1 215.72 59.75 130.65 o -3 8 1 48.24 -51.50 131.33 o -2 8 1 554.59 471.89 134.37 o -1 8 1 164.45 214.91 125.09 o 0 8 1 1738.26 1780.20 156.49 o 1 8 1 170.33 151.63 126.09 o 2 8 1 559.20 503.60 133.45 o 3 8 1 45.88 90.24 133.13 o 4 8 1 222.19 188.12 135.39 o 5 8 1 106.09 -4.91 136.83 o 6 8 1 824.19 824.29 164.00 o 7 8 1 4773.30 4250.62 242.37 o 8 8 1 114.78 78.33 184.35 o -8 9 1 212.50 172.49 201.69 o -7 9 1 470.50 225.65 185.41 o -6 9 1 508.45 477.16 172.73 o -5 9 1 349.17 229.36 166.90 o -4 9 1 3177.76 3344.28 213.03 o -3 9 1 2490.65 2594.14 227.71 o -2 9 1 3020.12 3567.16 183.94 o -1 9 1 564.11 768.41 153.65 o 0 9 1 250.95 352.79 158.45 o 1 9 1 555.45 566.15 151.56 o 2 9 1 2992.43 3468.95 207.77 o 3 9 1 2516.79 2756.50 186.33 o 4 9 1 3149.39 3480.07 327.99 o 5 9 1 356.86 173.63 159.83 o 6 9 1 521.13 684.10 174.55 o 7 9 1 463.95 491.88 189.69 o 8 9 1 218.89 334.53 199.94 o 9 9 1 205.39 46.00 231.57 o -9 10 1 11.61 -24.00 253.95 o -8 10 1 157.81 162.79 241.53 o -7 10 1 195.27 149.13 199.09 o -6 10 1 583.06 431.01 192.86 o -5 10 1 69.76 2.97 175.14 o -4 10 1 84.40 145.82 162.78 o -3 10 1 1583.29 1389.64 188.42 o -2 10 1 584.37 603.73 166.58 o -1 10 1 77.02 179.73 166.40 o 0 10 1 52.64 -92.35 167.44 o 1 10 1 75.96 30.52 161.98 o 2 10 1 586.80 534.12 165.55 o 3 10 1 1571.90 1662.15 192.83 o 4 10 1 80.80 -31.48 170.75 o 5 10 1 65.78 49.63 177.10 o 6 10 1 585.72 297.76 189.05 o 7 10 1 197.31 -3.30 202.56 o 8 10 1 156.37 127.96 208.48 o 9 10 1 11.38 5.39 286.03 o 10 10 1 487.64 178.21 343.98 o -10 11 1 15.18 -610.11 629.09 o -9 11 1 207.16 170.69 351.56 o -8 11 1 38.84 87.22 346.11 o -7 11 1 65.93 -226.39 226.39 o -6 11 1 353.45 235.13 226.98 o -5 11 1 181.27 193.95 204.41 o -4 11 1 243.06 93.47 192.67 o -3 11 1 1213.51 1410.68 219.39 o -2 11 1 72.52 157.20 201.04 o -1 11 1 319.96 370.37 206.23 o 0 11 1 971.43 964.49 211.13 o 1 11 1 325.51 520.06 202.85 o 2 11 1 75.28 100.17 195.20 o 3 11 1 1213.98 1468.63 277.98 o 4 11 1 248.65 209.34 189.78 o 5 11 1 174.91 23.38 200.93 o 6 11 1 359.82 284.52 228.32 o 7 11 1 67.62 -136.83 246.23 o 8 11 1 40.28 67.99 305.91 o 9 11 1 207.28 -148.59 368.00 o 10 11 1 13.82 178.07 379.00 o -9 12 1 43.92 179.31 684.20 o -8 12 1 0.62 -149.26 438.35 o -7 12 1 212.15 76.19 362.65 o -6 12 1 42.43 200.54 243.07 o -5 12 1 181.55 147.63 248.33 o -4 12 1 256.01 511.73 228.97 o -3 12 1 89.76 188.48 236.86 o -2 12 1 350.00 270.46 227.76 o -1 12 1 171.70 83.42 220.46 o 0 12 1 34.68 -164.57 222.37 o 1 12 1 172.83 323.56 243.33 o 2 12 1 345.72 226.54 243.02 o 3 12 1 87.05 104.33 238.17 o 4 12 1 256.60 126.14 215.52 o 5 12 1 174.94 251.11 245.97 o 6 12 1 42.83 -20.52 283.43 o 7 12 1 211.70 -39.02 353.06 o 8 12 1 0.73 20.44 424.07 o 9 12 1 44.12 784.06 676.47 o 10 12 1 44.16 -664.50 664.50 o -8 13 1 60.61 234.22 649.19 o -7 13 1 103.78 104.17 617.95 o -6 13 1 23.04 -173.54 346.31 o -5 13 1 151.94 226.82 335.71 o -4 13 1 66.84 -134.87 278.43 o -3 13 1 149.46 267.87 320.61 o -2 13 1 4.94 48.07 288.59 o -1 13 1 52.39 65.95 283.18 o 0 13 1 235.85 494.10 272.71 o 1 13 1 47.45 101.95 287.36 o 2 13 1 5.89 -21.17 283.85 o 3 13 1 152.25 44.25 297.95 o 4 13 1 69.81 121.08 297.70 o 5 13 1 151.32 31.97 332.43 o 6 13 1 23.18 -225.02 352.44 o 7 13 1 104.49 -415.26 627.81 o 8 13 1 61.95 483.79 470.10 o -8 14 1 3.39 -64.65 663.41 o -7 14 1 70.50 792.07 650.68 o -6 14 1 6.62 115.38 646.58 o -5 14 1 82.28 234.35 423.55 o -4 14 1 23.63 137.48 441.71 o -3 14 1 43.25 -62.06 365.56 o -2 14 1 21.17 -245.53 361.31 o -1 14 1 154.35 160.91 370.26 o 0 14 1 129.50 -134.46 293.03 o 1 14 1 153.72 131.78 316.36 o 2 14 1 20.87 -297.10 458.84 o 3 14 1 43.06 -81.52 362.71 o 4 14 1 23.31 -542.70 542.70 o 5 14 1 84.82 505.34 444.24 o 6 14 1 6.18 1385.21 684.52 o 7 14 1 73.52 896.22 679.55 o 8 14 1 3.43 703.47 682.39 o -6 15 1 2.10 -78.71 642.32 o -5 15 1 111.82 -380.78 684.84 o -4 15 1 43.36 -679.26 679.26 o -1 15 1 60.32 -618.25 618.25 o 0 15 1 12.45 -106.69 388.34 o 1 15 1 59.74 -439.63 439.63 o 5 15 1 109.18 -363.17 674.26 o 1 1 2 3190.62 2376.92 66.12 o -1 2 2 11857.89 11772.25 179.33 o 0 2 2 864.87 762.97 46.16 o 1 2 2 11923.42 12088.50 118.14 o 2 2 2 801.51 727.08 57.00 o -2 3 2 45597.43 67256.74 623.63 o 0 3 2 843.63 876.60 65.58 o 2 3 2 45560.46 67513.98 608.29 o 3 3 2 1184.98 1284.31 85.21 o -3 4 2 2707.51 2606.15 113.12 o -2 4 2 2305.24 2433.62 100.70 o -1 4 2 3145.14 2672.22 111.07 o 0 4 2 361.27 390.68 88.25 o 1 4 2 3185.78 2648.78 93.05 o 2 4 2 2272.68 2197.07 92.17 o 3 4 2 2636.69 2462.63 107.73 o 4 4 2 3162.61 2927.83 161.60 o -4 5 2 5313.75 4651.42 138.69 o -3 5 2 2758.39 2837.97 129.37 o -2 5 2 4055.05 3574.29 117.55 o -1 5 2 2049.92 2195.72 110.88 o 0 5 2 266.59 341.18 85.04 o 1 5 2 2049.09 2108.63 108.64 o 2 5 2 4008.73 3355.88 142.32 o 3 5 2 2791.82 2809.28 123.32 o 4 5 2 5395.13 4852.82 137.83 o 5 5 2 1183.82 1166.66 127.86 o -5 6 2 792.09 714.03 135.27 o -4 6 2 3233.31 3386.60 179.08 o -3 6 2 2757.95 3104.98 143.54 o -2 6 2 2494.76 2617.68 136.40 o -1 6 2 1078.12 1112.24 111.86 o 0 6 2 30.07 167.95 101.91 o 1 6 2 1095.47 1050.34 109.95 o 2 6 2 2493.11 2391.25 130.23 o 3 6 2 2713.75 2886.26 132.31 o 4 6 2 3238.86 3460.86 149.37 o 5 6 2 789.12 827.73 131.29 o 6 6 2 530.63 520.33 138.04 o -6 7 2 1833.08 1834.21 163.89 o -5 7 2 2205.98 2285.28 161.01 o -4 7 2 1140.76 1373.77 134.79 o -3 7 2 539.96 492.91 125.91 o -2 7 2 4904.29 4761.51 148.62 o -1 7 2 10311.76 10190.96 193.84 o 0 7 2 1517.24 1563.42 137.33 o 1 7 2 10373.60 10179.56 320.00 o 2 7 2 4926.11 4706.79 151.60 o 3 7 2 525.43 558.08 117.47 o 4 7 2 1141.59 1305.81 136.54 o 5 7 2 2173.05 2369.90 160.93 o 6 7 2 1839.96 2145.13 173.83 o 7 7 2 3.84 -29.49 159.87 o -7 8 2 45.06 -146.15 165.70 o -6 8 2 1934.34 1905.95 185.37 o -5 8 2 475.48 419.89 146.00 o -4 8 2 664.99 597.55 141.31 o -3 8 2 274.80 389.56 138.50 o -2 8 2 261.17 68.71 126.76 o -1 8 2 1899.19 2018.54 157.83 o 0 8 2 57.58 89.53 130.31 o 1 8 2 1927.12 2074.33 152.31 o 2 8 2 264.49 238.22 127.95 o 3 8 2 273.71 191.04 135.46 o 4 8 2 667.19 655.22 145.83 o 5 8 2 482.33 461.52 145.85 o 6 8 2 1927.77 2194.99 180.92 o 7 8 2 44.86 -21.94 173.26 o 8 8 2 1.84 -182.24 182.24 o -8 9 2 96.32 143.02 204.45 o -7 9 2 1757.05 1638.71 215.62 o -6 9 2 284.21 222.17 174.40 o -5 9 2 1976.97 2232.60 193.96 o -4 9 2 42.05 50.69 146.44 o -3 9 2 918.34 788.63 156.86 o -2 9 2 876.85 966.82 154.99 o -1 9 2 4244.74 4358.86 172.66 o 0 9 2 458.64 735.16 160.29 o 1 9 2 4304.86 4519.34 184.27 o 2 9 2 883.71 960.84 160.27 o 3 9 2 925.98 962.14 161.09 o 4 9 2 45.41 -18.61 148.74 o 5 9 2 1961.55 2286.92 190.68 o 6 9 2 281.05 247.86 171.03 o 7 9 2 1776.08 1925.23 226.64 o 8 9 2 92.69 -28.15 194.02 o 9 9 2 72.08 98.15 211.54 o -9 10 2 343.29 553.73 318.42 o -8 10 2 13.04 -215.67 215.67 o -7 10 2 345.12 157.03 196.04 o -6 10 2 486.28 332.10 189.36 o -5 10 2 1217.27 933.38 188.77 o -4 10 2 139.67 28.09 162.12 o -3 10 2 200.57 467.45 172.30 o -2 10 2 329.27 403.23 165.33 o -1 10 2 396.33 360.28 170.02 o 0 10 2 496.89 435.73 175.69 o 1 10 2 399.39 508.83 177.64 o 2 10 2 326.48 263.78 163.50 o 3 10 2 199.56 176.22 175.94 o 4 10 2 138.51 122.69 169.76 o 5 10 2 1217.31 1027.93 190.55 o 6 10 2 488.36 184.17 187.08 o 7 10 2 345.16 207.90 200.95 o 8 10 2 13.06 17.08 207.86 o 9 10 2 339.85 209.48 294.23 o 10 10 2 10.96 384.09 361.19 o -10 11 2 19.18 338.11 686.06 o -9 11 2 42.40 -6.94 357.26 o -8 11 2 183.37 269.20 356.85 o -7 11 2 572.14 513.34 240.21 o -6 11 2 13.90 -188.91 203.73 o -5 11 2 57.48 -10.67 198.52 o -4 11 2 326.40 404.24 194.87 o -3 11 2 304.03 297.89 194.42 o -2 11 2 1274.01 1398.99 218.98 o -1 11 2 804.56 818.07 207.76 o 0 11 2 189.38 90.06 187.62 o 1 11 2 808.39 766.49 208.65 o 2 11 2 1262.10 1372.86 210.00 o 3 11 2 302.00 311.50 201.25 o 4 11 2 326.19 568.30 205.26 o 5 11 2 53.88 283.43 212.09 o 6 11 2 13.38 -177.29 215.91 o 7 11 2 574.15 437.90 289.65 o 8 11 2 188.97 -1.52 295.53 o 9 11 2 41.40 392.91 366.18 o 10 11 2 19.08 -150.01 374.29 o -9 12 2 100.62 -8.85 474.98 o -8 12 2 46.56 300.59 446.49 o -7 12 2 69.55 -67.98 348.48 o -6 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