#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181026 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/06/2210613.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_2210613_Fobs loop_ _publ_author_name 'Ma\/lecka, Magdalena' 'Budzisz, El\.zbieta' _publ_section_title ; 3-[\a-(2-Hydroxyethylamino)benzylidene]-2-methoxy-2,3-dihydro-1,2\l^5^-benzoxaphosphinine-2,4-dione ; _journal_coeditor_code GD2014 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4560 _journal_page_last o4562 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.513 _cell_angle_gamma 90.000 _cell_length_a 19.1782 _cell_length_b 9.8913 _cell_length_c 19.1983 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8099 _cod_data_source_file gd2014Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm02_ia in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.25 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 29247.83 19522.64 13222.78 o 4 0 0 19407.40 21895.32 827.57 o 6 0 0 4375.11 4418.47 260.03 o 8 0 0 1999.54 2186.87 74.34 o 10 0 0 1176.37 919.97 53.07 o 12 0 0 1166.18 1110.33 60.91 o 14 0 0 77.82 101.85 52.39 o 16 0 0 154.04 171.16 58.69 o 18 0 0 2454.00 2213.71 77.05 o 20 0 0 1692.07 1644.31 182.84 o 1 1 0 1960.23 1111.63 380.58 o 3 1 0 218.01 164.67 39.99 o 5 1 0 4728.11 4500.07 68.90 o 7 1 0 40.00 39.52 40.37 o 9 1 0 272.95 332.81 43.97 o 11 1 0 901.04 839.63 40.27 o 13 1 0 873.75 975.38 46.37 o 15 1 0 452.33 461.51 47.64 o 17 1 0 145.57 147.37 38.23 o 19 1 0 57.71 10.24 42.34 o 21 1 0 95.12 95.32 54.19 o 0 2 0 33232.76 28470.58 5701.09 o 2 2 0 48192.97 56324.93 356.74 o 4 2 0 23419.06 23849.08 292.40 o 6 2 0 2249.34 1942.57 53.66 o 8 2 0 3932.47 4341.27 73.10 o 10 2 0 3855.42 4053.60 48.24 o 12 2 0 0.45 -5.12 37.82 o 14 2 0 2126.85 2027.28 40.91 o 16 2 0 825.17 823.39 40.57 o 18 2 0 1977.88 1995.38 48.71 o 20 2 0 1119.60 1009.57 60.72 o 1 3 0 32009.11 33006.36 515.51 o 3 3 0 5711.36 6539.24 65.08 o 5 3 0 2050.86 2560.12 47.34 o 7 3 0 1045.03 778.15 36.27 o 9 3 0 1657.87 1626.01 36.42 o 11 3 0 4619.85 4682.13 49.75 o 13 3 0 477.61 419.86 37.85 o 15 3 0 1881.30 1967.52 63.28 o 17 3 0 1546.56 1578.42 43.86 o 19 3 0 48.79 56.40 46.34 o 0 4 0 1589.70 1451.21 47.25 o 2 4 0 1906.03 1968.61 38.38 o 4 4 0 309.55 188.56 33.68 o 6 4 0 5452.31 5075.53 93.15 o 8 4 0 2693.06 2784.30 39.64 o 10 4 0 413.36 382.68 40.17 o 12 4 0 40.10 68.29 42.22 o 14 4 0 233.20 260.89 45.14 o 16 4 0 59.57 1.69 39.33 o 18 4 0 43.21 -19.32 46.35 o 20 4 0 982.36 867.53 53.68 o 1 5 0 290.40 311.39 32.68 o 3 5 0 18743.56 18907.99 154.88 o 5 5 0 678.96 754.85 32.70 o 7 5 0 2989.40 3006.31 55.76 o 9 5 0 3336.14 3548.33 74.14 o 11 5 0 9065.74 9467.78 175.88 o 13 5 0 381.26 328.71 40.47 o 15 5 0 2218.51 2101.75 44.74 o 17 5 0 3211.24 3257.55 92.01 o 19 5 0 633.98 659.56 50.79 o 0 6 0 1369.56 1340.47 48.29 o 2 6 0 496.99 597.88 27.12 o 4 6 0 3662.96 3782.42 72.59 o 6 6 0 1133.43 1073.95 36.61 o 8 6 0 2205.94 2145.57 39.27 o 10 6 0 4668.84 4672.00 98.08 o 12 6 0 2935.80 2860.69 50.51 o 14 6 0 4.73 14.07 39.77 o 16 6 0 10.26 -54.58 54.58 o 18 6 0 150.21 151.22 50.95 o 1 7 0 82.94 50.49 38.61 o 3 7 0 623.05 552.36 32.88 o 5 7 0 3007.64 2985.26 39.36 o 7 7 0 370.75 366.97 34.33 o 9 7 0 80.54 52.30 30.94 o 11 7 0 926.34 902.70 38.86 o 13 7 0 777.62 771.78 40.28 o 15 7 0 400.08 332.83 47.91 o 17 7 0 184.34 116.96 55.26 o 0 8 0 6476.57 7015.37 90.87 o 2 8 0 1219.62 1209.27 35.13 o 4 8 0 10.27 43.82 27.76 o 6 8 0 4583.55 4715.55 80.03 o 8 8 0 811.72 829.23 38.97 o 10 8 0 26.76 24.70 35.94 o 12 8 0 155.63 167.82 40.59 o 14 8 0 560.29 507.44 50.45 o 16 8 0 437.40 247.47 72.74 o 1 9 0 9.06 32.46 36.17 o 3 9 0 2554.09 2770.22 58.39 o 5 9 0 2779.89 2922.06 53.97 o 7 9 0 67.48 78.05 35.65 o 9 9 0 504.30 530.77 35.25 o 11 9 0 70.93 30.06 46.23 o 13 9 0 55.22 66.63 64.18 o 0 10 0 4019.65 4369.47 69.47 o 2 10 0 1036.77 1166.39 49.17 o 4 10 0 290.38 293.99 31.84 o 6 10 0 3.33 20.35 38.48 o 8 10 0 101.96 74.89 37.09 o 10 10 0 113.59 76.12 42.17 o 12 10 0 539.31 386.30 42.67 o 1 11 0 559.52 537.46 46.22 o 3 11 0 8.19 36.48 50.48 o 5 11 0 655.03 583.89 46.86 o 7 11 0 167.05 203.67 45.54 o 9 11 0 566.48 488.19 64.40 o 0 12 0 0.84 61.62 63.67 o 2 12 0 268.33 209.96 52.09 o 4 12 0 84.97 126.86 110.21 o -20 1 1 344.68 423.82 47.77 o -18 1 1 0.27 -11.52 41.95 o -16 1 1 3809.14 3924.97 57.98 o -14 1 1 6189.92 6294.42 147.69 o -12 1 1 396.87 311.80 44.77 o -10 1 1 4839.45 4402.35 71.31 o -8 1 1 2662.19 2258.38 53.61 o -6 1 1 6851.45 7486.79 182.27 o -4 1 1 83.96 236.46 66.96 o -2 1 1 7173.67 5394.62 1496.75 o 0 1 1 2263.23 1820.95 318.68 o 2 1 1 379.85 421.65 58.61 o 4 1 1 26013.53 28709.89 374.12 o 6 1 1 925.24 1079.83 51.94 o 8 1 1 1644.60 1656.86 49.89 o 10 1 1 69.16 69.10 36.07 o 12 1 1 11.51 27.50 36.93 o 14 1 1 593.94 584.33 43.58 o 16 1 1 578.05 603.11 42.73 o 18 1 1 138.89 78.66 47.76 o 20 1 1 490.15 531.40 53.02 o -21 2 1 696.03 612.38 64.35 o -19 2 1 169.04 129.57 44.77 o -17 2 1 836.15 888.73 42.27 o -15 2 1 2639.24 2706.90 40.66 o -13 2 1 30.00 34.06 40.05 o -11 2 1 849.35 643.27 33.97 o -9 2 1 7592.25 7805.83 135.05 o -7 2 1 21.47 -2.22 37.11 o -5 2 1 18918.11 20316.93 244.39 o -1 2 1 182.79 87.17 36.84 o 3 2 1 5449.64 5275.31 82.82 o 5 2 1 10952.95 11116.68 166.22 o 7 2 1 740.17 745.68 35.94 o 9 2 1 486.42 452.86 36.58 o 11 2 1 205.78 322.84 42.18 o 13 2 1 362.92 404.97 37.44 o 15 2 1 72.65 99.84 41.03 o 17 2 1 85.34 100.47 41.57 o 19 2 1 239.32 197.37 46.99 o -20 3 1 205.42 74.49 51.09 o -18 3 1 118.72 97.78 40.39 o -16 3 1 2209.42 2392.65 48.31 o -14 3 1 6969.97 6711.59 79.66 o -12 3 1 3147.54 3219.89 59.71 o -10 3 1 1222.53 1097.33 37.96 o -8 3 1 205.07 374.85 37.60 o -6 3 1 2745.84 2445.06 42.25 o -4 3 1 11794.04 12500.86 244.88 o -2 3 1 88700.01 104244.76 1058.11 o 0 3 1 1911.06 2014.40 46.26 o 2 3 1 12824.80 14622.48 205.70 o 4 3 1 118.89 155.18 38.04 o 6 3 1 2562.73 2429.94 40.19 o 8 3 1 12467.59 12610.41 215.54 o 10 3 1 136.76 160.10 37.41 o 12 3 1 1163.33 1268.03 41.48 o 14 3 1 52.79 35.30 39.12 o 16 3 1 13.85 14.74 36.85 o 18 3 1 46.05 42.86 49.02 o 20 3 1 244.79 204.96 59.87 o -19 4 1 225.10 248.96 46.95 o -17 4 1 2487.85 2378.50 47.25 o -15 4 1 513.78 501.28 39.53 o -13 4 1 5494.78 5389.44 70.83 o -11 4 1 4051.11 3978.13 49.08 o -9 4 1 20762.06 20864.97 252.92 o -7 4 1 3453.77 3338.87 42.95 o -5 4 1 5008.19 5450.17 52.69 o -3 4 1 1560.82 1565.32 42.25 o -1 4 1 2908.23 2985.20 47.90 o 1 4 1 1277.93 1119.71 37.94 o 3 4 1 12928.66 12544.29 113.86 o 5 4 1 674.88 673.08 32.87 o 7 4 1 1165.83 1074.39 32.48 o 9 4 1 11759.08 12337.62 183.80 o 11 4 1 413.88 390.45 40.97 o 13 4 1 2080.64 2007.44 44.19 o 15 4 1 2462.95 2665.17 48.28 o 17 4 1 812.42 834.94 50.97 o 19 4 1 0.41 -7.96 57.81 o -20 5 1 35.95 256.11 99.44 o -18 5 1 20.44 -22.69 43.53 o -16 5 1 13.48 52.87 36.62 o -14 5 1 832.10 856.90 43.40 o -12 5 1 361.43 365.99 35.58 o -10 5 1 81.78 78.51 31.23 o -8 5 1 149.18 125.52 33.09 o -6 5 1 277.57 192.13 30.63 o -4 5 1 20345.15 22007.83 216.45 o -2 5 1 6.15 6.54 28.36 o 0 5 1 1172.68 1226.89 35.06 o 2 5 1 3319.10 2956.78 37.49 o 4 5 1 277.93 200.08 29.86 o 6 5 1 1130.18 1005.12 31.03 o 8 5 1 378.01 340.73 35.70 o 10 5 1 103.41 91.53 43.38 o 12 5 1 1848.94 1678.37 40.64 o 14 5 1 4.87 43.08 46.73 o 16 5 1 0.20 19.74 46.38 o 18 5 1 140.23 125.88 57.42 o -19 6 1 948.89 763.85 79.99 o -17 6 1 182.09 185.43 46.21 o -15 6 1 1366.05 1426.85 46.57 o -13 6 1 1.56 -11.59 38.26 o -11 6 1 1162.00 1178.11 32.93 o -9 6 1 185.94 161.13 35.62 o -7 6 1 1501.33 1575.86 39.34 o -5 6 1 940.61 918.48 38.13 o -3 6 1 302.84 279.75 27.66 o -1 6 1 1461.12 1386.85 33.78 o 1 6 1 3654.21 3801.27 67.37 o 3 6 1 9050.17 10498.57 184.32 o 5 6 1 4329.33 4865.55 73.05 o 7 6 1 1075.96 1148.01 37.67 o 9 6 1 2491.06 2618.41 38.48 o 11 6 1 2233.14 2322.37 86.87 o 13 6 1 524.81 537.47 44.61 o 15 6 1 1116.67 1085.97 51.55 o 17 6 1 195.32 230.57 50.08 o -16 7 1 910.24 870.75 67.55 o -14 7 1 1036.41 1041.40 52.98 o -12 7 1 1381.38 1393.63 46.67 o -10 7 1 1143.45 1188.16 42.83 o -8 7 1 4641.09 4800.65 69.46 o -6 7 1 196.91 168.93 31.02 o -4 7 1 423.01 445.53 33.70 o -2 7 1 235.42 273.33 32.16 o 0 7 1 620.53 583.98 38.60 o 2 7 1 3378.06 3466.45 42.51 o 4 7 1 129.97 122.93 28.78 o 6 7 1 1031.69 988.27 34.52 o 8 7 1 284.69 312.87 34.08 o 10 7 1 11.55 33.85 34.75 o 12 7 1 21.51 -38.04 42.84 o 14 7 1 228.67 189.43 47.20 o 16 7 1 616.64 753.42 54.00 o -15 8 1 1.37 20.00 46.68 o -13 8 1 1037.20 1031.38 47.42 o -11 8 1 0.00 3.89 36.93 o -9 8 1 379.83 437.68 39.81 o -7 8 1 11.76 1.69 30.14 o -5 8 1 151.48 157.29 30.36 o -3 8 1 427.81 390.84 29.66 o -1 8 1 289.60 276.65 32.95 o 1 8 1 1068.27 1148.49 36.74 o 3 8 1 415.29 406.32 33.51 o 5 8 1 482.74 496.20 29.25 o 7 8 1 2064.13 2154.15 40.59 o 9 8 1 204.00 190.29 35.01 o 11 8 1 88.28 75.57 34.92 o 13 8 1 100.19 73.48 54.10 o 15 8 1 3.99 -23.10 55.46 o -14 9 1 0.38 -32.28 51.32 o -12 9 1 41.41 42.92 43.75 o -10 9 1 180.84 175.21 38.71 o -8 9 1 411.62 423.69 35.49 o -6 9 1 561.34 602.41 39.48 o -4 9 1 126.12 126.92 35.18 o -2 9 1 2923.63 3241.63 58.84 o 0 9 1 658.23 715.99 38.11 o 2 9 1 1541.47 1618.90 42.34 o 4 9 1 713.35 695.22 34.39 o 6 9 1 106.03 107.53 31.81 o 8 9 1 223.41 240.75 32.54 o 10 9 1 954.64 1031.16 47.37 o 12 9 1 25.52 60.66 48.31 o -11 10 1 131.70 45.82 47.27 o -9 10 1 231.90 261.15 37.23 o -7 10 1 10.30 27.96 39.91 o -5 10 1 521.73 536.39 35.48 o -3 10 1 253.29 265.97 34.03 o -1 10 1 478.38 562.74 38.16 o 1 10 1 809.34 887.92 41.21 o 3 10 1 636.50 752.67 44.42 o 5 10 1 17.62 23.32 44.83 o 7 10 1 289.46 264.99 40.70 o 9 10 1 44.56 20.93 37.86 o 11 10 1 240.20 165.76 42.93 o -8 11 1 251.71 210.24 47.61 o -6 11 1 252.56 171.72 38.13 o -4 11 1 0.92 29.26 44.76 o -2 11 1 1.89 -35.97 40.39 o 0 11 1 246.95 268.37 45.17 o 2 11 1 710.97 690.97 49.44 o 4 11 1 273.15 209.18 44.80 o 6 11 1 1330.41 1342.15 53.79 o 8 11 1 26.39 69.23 45.14 o -3 12 1 835.33 738.48 54.21 o -1 12 1 26.23 15.97 49.24 o 1 12 1 2.43 -1.54 46.91 o 3 12 1 746.99 585.80 56.55 o -20 0 2 4314.27 4392.76 185.39 o -18 0 2 41.33 63.04 63.81 o -16 0 2 4072.76 3834.68 76.88 o -14 0 2 6991.27 6809.13 168.75 o -12 0 2 58.94 -15.26 64.75 o -10 0 2 4672.66 4629.19 85.66 o -8 0 2 5474.91 4573.37 74.80 o -6 0 2 12599.83 12628.81 242.76 o -4 0 2 802.59 723.83 71.40 o -2 0 2 72623.21 12628.64 366.76 o 2 0 2 51.79 46.43 58.30 o 4 0 2 4674.09 4708.33 121.53 o 6 0 2 6264.19 6497.55 102.32 o 8 0 2 2496.99 3208.13 103.79 o 10 0 2 681.74 795.36 51.42 o 12 0 2 1376.22 1348.05 61.86 o 14 0 2 1479.64 1525.03 102.22 o 16 0 2 259.14 325.60 56.61 o 18 0 2 219.95 195.23 94.13 o 20 0 2 741.78 763.90 72.68 o -21 1 2 162.26 122.27 62.99 o -19 1 2 509.55 483.75 44.43 o -17 1 2 1613.98 1757.47 52.86 o -15 1 2 2266.48 2141.32 41.43 o -13 1 2 731.46 697.92 45.16 o -11 1 2 257.07 264.59 34.25 o -9 1 2 433.29 367.03 41.92 o -7 1 2 5920.67 5439.48 78.63 o -5 1 2 95018.89 107689.92 611.77 o -3 1 2 5618.41 5207.02 472.84 o -1 1 2 4655.89 4146.78 92.71 o 1 1 2 792.56 788.11 45.67 o 3 1 2 36736.75 43189.64 368.04 o 5 1 2 3843.59 4261.07 104.95 o 7 1 2 4916.38 5255.90 100.47 o 9 1 2 1414.62 1751.08 46.14 o 11 1 2 548.73 479.83 50.11 o 13 1 2 43.76 40.01 38.97 o 15 1 2 506.48 581.39 42.59 o 17 1 2 410.55 413.54 36.85 o 19 1 2 181.62 166.00 43.83 o -20 2 2 36.03 57.95 41.87 o -18 2 2 94.11 91.76 35.88 o -16 2 2 785.66 897.67 44.22 o -14 2 2 733.28 684.67 41.76 o -12 2 2 971.78 966.09 44.33 o -10 2 2 368.85 430.87 30.45 o -8 2 2 565.94 561.30 41.22 o -6 2 2 29338.85 29988.72 386.53 o -4 2 2 20.19 3.02 52.58 o -2 2 2 23922.98 26039.82 299.57 o 0 2 2 17155.24 18184.54 266.97 o 2 2 2 1281.37 1365.91 64.32 o 4 2 2 1800.38 1831.29 51.17 o 6 2 2 5898.76 6470.93 114.84 o 8 2 2 413.47 371.86 35.42 o 10 2 2 4589.73 4658.27 105.27 o 12 2 2 1635.55 1758.55 42.84 o 14 2 2 191.69 203.24 38.98 o 16 2 2 36.15 34.16 35.12 o 18 2 2 1004.33 1016.10 44.67 o 20 2 2 212.98 187.49 52.63 o -21 3 2 238.03 181.24 53.43 o -19 3 2 584.13 574.25 48.58 o -17 3 2 3227.96 3288.38 52.71 o -15 3 2 218.87 231.02 34.85 o -13 3 2 12391.19 12407.43 183.34 o -11 3 2 8915.32 9057.18 69.16 o -9 3 2 65.21 102.74 32.94 o -7 3 2 8024.91 7704.70 57.00 o -5 3 2 3.40 -14.21 35.11 o -3 3 2 5069.93 5601.09 60.13 o -1 3 2 7026.39 7734.44 146.68 o 1 3 2 1916.88 1433.66 44.29 o 3 3 2 2844.68 2749.04 50.22 o 5 3 2 152.56 236.66 37.76 o 7 3 2 1.12 -9.17 31.03 o 9 3 2 2517.44 2490.12 70.32 o 11 3 2 1044.45 1034.23 41.33 o 13 3 2 3673.53 3705.37 87.11 o 15 3 2 1208.39 1238.06 44.57 o 17 3 2 546.44 490.46 51.48 o 19 3 2 0.26 -22.63 49.04 o -20 4 2 95.85 -4.26 60.26 o -18 4 2 1163.10 1108.79 51.17 o -16 4 2 209.87 222.99 40.61 o -14 4 2 3328.49 3336.63 52.86 o -12 4 2 18.22 7.35 35.34 o -10 4 2 3044.92 3018.42 49.12 o -8 4 2 2.60 -1.85 30.38 o -6 4 2 106.52 213.64 33.89 o -4 4 2 146.13 150.90 32.58 o -2 4 2 83.77 93.71 34.89 o 0 4 2 4027.33 4441.67 58.75 o 2 4 2 332.20 528.48 30.46 o 4 4 2 6952.62 6935.46 98.59 o 6 4 2 1791.91 1870.09 36.32 o 8 4 2 1598.40 1659.03 39.20 o 10 4 2 505.38 452.74 39.57 o 12 4 2 2355.39 2336.65 60.21 o 14 4 2 714.14 683.19 39.86 o 16 4 2 15.33 0.36 47.35 o 18 4 2 25.52 38.82 56.10 o -19 5 2 400.35 400.60 59.15 o -17 5 2 1979.63 1835.02 47.87 o -15 5 2 1080.93 1134.19 43.74 o -13 5 2 7966.96 7637.15 56.06 o -11 5 2 4610.47 4662.04 92.15 o -9 5 2 143.31 114.20 33.27 o -7 5 2 523.46 330.93 27.23 o -5 5 2 8780.49 9477.24 188.30 o -3 5 2 889.37 762.30 32.67 o -1 5 2 449.24 601.79 33.93 o 1 5 2 1281.72 1232.81 34.57 o 3 5 2 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