#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201902.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_2201902_Fobs loop_ _publ_author_name 'Li, Xiao-Fang' 'Feng, Ya-Qing' 'Hu, Xiao-Fen' 'Xu, Mian' _publ_section_title ; 4-(4-Chlorophenyl)-1,3-diphenyl-7-oxa-1,2-diazaspiro[4.4]non-2-en-6-one ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o794 _journal_page_last o796 _journal_volume 59 _journal_year 2003 _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 102.325 _cell_angle_gamma 90.000 _cell_length_a 16.0134 _cell_length_b 15.6272 _cell_length_c 16.3175 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7994 _[local]_cod_data_source_file ci6220Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030410E in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 565.17 _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 30280.63 26043.10 466.63 o 4 0 0 5726.01 5654.32 89.51 o 6 0 0 7510.42 8048.39 126.75 o 8 0 0 13199.09 12746.92 305.87 o 10 0 0 0.30 -6.37 25.09 o 12 0 0 3248.11 3157.98 88.46 o 14 0 0 10.10 -6.21 33.15 o 16 0 0 815.68 805.22 79.67 o 18 0 0 321.01 486.55 82.51 o 1 1 0 106.97 12.04 8.54 o 3 1 0 52701.49 50463.09 518.35 o 5 1 0 50.49 51.22 13.96 o 7 1 0 2117.56 2364.04 41.14 o 9 1 0 903.23 876.50 28.73 o 11 1 0 1575.22 1396.85 46.00 o 13 1 0 202.87 222.72 28.30 o 15 1 0 46.29 55.63 32.28 o 17 1 0 610.27 765.41 108.12 o 19 1 0 102.17 155.07 61.17 o 0 2 0 10740.00 10146.37 190.64 o 2 2 0 43.65 36.99 10.06 o 4 2 0 1293.93 1225.12 28.99 o 6 2 0 937.27 984.41 24.31 o 8 2 0 865.34 866.72 27.47 o 10 2 0 2.27 -13.03 17.90 o 12 2 0 11.77 37.41 22.49 o 14 2 0 784.02 784.09 44.88 o 16 2 0 226.01 228.21 35.41 o 18 2 0 0.01 69.35 48.16 o 1 3 0 31128.82 28884.04 365.16 o 3 3 0 21204.11 21185.39 277.63 o 5 3 0 6096.74 5997.79 84.25 o 7 3 0 1636.07 1549.57 33.00 o 9 3 0 729.63 739.48 34.09 o 11 3 0 62.36 57.19 21.88 o 13 3 0 6502.00 6322.01 116.56 o 15 3 0 0.06 35.09 34.43 o 17 3 0 491.00 617.39 47.58 o 19 3 0 5.53 110.86 53.06 o 0 4 0 141336.75 137567.77 2372.99 o 2 4 0 12596.84 12718.22 175.00 o 4 4 0 805.69 802.99 25.63 o 6 4 0 730.56 802.18 22.10 o 8 4 0 8372.14 8388.63 100.39 o 10 4 0 3352.47 3255.17 58.20 o 12 4 0 39.04 23.10 32.11 o 14 4 0 554.62 518.92 50.55 o 16 4 0 96.63 127.31 40.74 o 18 4 0 309.97 405.11 49.21 o 1 5 0 8.65 39.83 16.10 o 3 5 0 4058.59 3980.58 73.25 o 5 5 0 3146.73 3223.77 58.29 o 7 5 0 4464.22 4439.28 61.82 o 9 5 0 5231.98 5102.40 91.18 o 11 5 0 892.41 964.04 44.35 o 13 5 0 667.64 588.79 40.25 o 15 5 0 164.69 198.98 46.90 o 17 5 0 297.47 376.31 43.24 o 0 6 0 34285.86 34826.56 634.50 o 2 6 0 2305.35 2415.73 112.39 o 4 6 0 7295.16 7787.68 105.91 o 6 6 0 79.88 104.80 19.12 o 8 6 0 987.91 972.70 47.52 o 10 6 0 381.17 390.98 32.85 o 12 6 0 0.04 20.61 30.31 o 14 6 0 895.68 1006.59 50.92 o 16 6 0 6.40 13.81 36.07 o 18 6 0 14.03 54.06 56.33 o 1 7 0 5982.51 7328.83 221.93 o 3 7 0 6145.80 6433.77 111.54 o 5 7 0 10.04 6.49 16.92 o 7 7 0 105.43 93.61 21.86 o 9 7 0 40.25 50.13 25.15 o 11 7 0 301.24 236.29 32.28 o 13 7 0 178.21 198.32 34.87 o 15 7 0 301.02 385.27 72.03 o 17 7 0 86.34 213.36 54.32 o 0 8 0 9356.75 9150.51 207.71 o 2 8 0 17.81 29.59 19.82 o 4 8 0 5593.79 6187.12 135.13 o 6 8 0 2170.66 2389.09 57.07 o 8 8 0 3370.61 3421.27 80.19 o 10 8 0 521.52 572.48 38.17 o 12 8 0 809.45 803.83 46.25 o 14 8 0 241.29 283.17 38.43 o 16 8 0 121.78 154.45 65.44 o 1 9 0 129.00 89.23 25.09 o 3 9 0 542.84 509.39 46.95 o 5 9 0 281.93 237.63 35.87 o 7 9 0 35.13 74.16 24.53 o 9 9 0 453.56 455.10 35.57 o 11 9 0 1.78 -3.92 28.44 o 13 9 0 14.55 50.27 31.21 o 15 9 0 48.62 112.36 71.13 o 17 9 0 63.89 97.00 54.65 o 0 10 0 158.24 176.41 42.68 o 2 10 0 943.23 1001.86 46.14 o 4 10 0 1775.38 1781.90 79.31 o 6 10 0 3753.29 3866.12 79.07 o 8 10 0 216.09 195.12 29.48 o 10 10 0 590.66 645.82 42.30 o 12 10 0 0.46 37.64 32.20 o 14 10 0 64.38 69.91 42.11 o 16 10 0 0.54 -6.90 47.25 o 1 11 0 17.73 -25.61 28.17 o 3 11 0 360.01 324.68 27.93 o 5 11 0 86.17 54.84 25.48 o 7 11 0 600.49 672.21 41.08 o 9 11 0 392.49 446.60 48.26 o 11 11 0 5.23 -2.26 39.83 o 13 11 0 71.59 42.68 40.24 o 15 11 0 15.67 46.53 79.67 o 0 12 0 4.37 14.23 45.52 o 2 12 0 892.80 857.49 39.43 o 4 12 0 283.41 272.04 72.84 o 6 12 0 2369.91 2202.38 63.76 o 8 12 0 139.65 156.21 39.63 o 10 12 0 8.79 9.46 40.09 o 12 12 0 5.79 40.47 45.24 o 14 12 0 1.96 11.38 88.20 o 1 13 0 13.48 -4.70 20.66 o 3 13 0 1956.50 2039.55 59.62 o 5 13 0 360.53 456.46 36.66 o 7 13 0 59.70 45.06 30.63 o 9 13 0 29.11 10.07 38.89 o 11 13 0 63.59 81.09 44.26 o 13 13 0 49.15 98.42 49.26 o 0 14 0 2175.35 1929.35 71.23 o 2 14 0 840.44 742.40 41.47 o 4 14 0 91.66 89.31 33.94 o 6 14 0 467.71 496.05 39.95 o 8 14 0 190.66 142.52 45.24 o 10 14 0 11.89 -11.38 40.24 o 12 14 0 45.63 45.64 50.18 o 1 15 0 57.68 16.42 28.87 o 3 15 0 146.50 131.74 38.43 o 5 15 0 52.74 60.88 32.62 o 7 15 0 39.18 85.16 58.33 o 9 15 0 22.86 126.62 44.26 o 11 15 0 31.86 30.66 49.26 o 0 16 0 175.40 147.96 65.44 o 2 16 0 1.43 -36.05 36.05 o 4 16 0 25.44 -5.69 39.64 o 6 16 0 28.54 60.74 79.67 o 8 16 0 0.70 -5.06 44.44 o 10 16 0 0.30 69.37 156.49 o 1 17 0 56.19 -19.92 68.29 o 3 17 0 0.13 19.78 41.68 o 5 17 0 8.70 38.04 69.71 o 7 17 0 1.57 19.58 49.82 o 9 17 0 128.38 86.02 130.88 o 4 18 0 0.86 116.66 82.51 o 6 18 0 231.58 218.33 55.08 o -19 1 1 50.67 135.43 81.09 o -17 1 1 117.40 98.81 43.72 o -15 1 1 98.45 56.21 33.03 o -13 1 1 5741.27 5820.90 91.72 o -11 1 1 106.89 98.01 21.20 o -9 1 1 652.62 669.36 26.53 o -7 1 1 8944.92 9000.97 160.17 o -5 1 1 26185.52 25329.37 237.78 o -3 1 1 8265.44 7791.20 152.41 o 3 1 1 2262.13 1962.46 68.29 o 5 1 1 6072.82 5779.13 120.74 o 7 1 1 5602.49 6097.93 77.11 o 9 1 1 343.19 330.00 21.88 o 11 1 1 9159.75 9073.43 117.31 o 13 1 1 68.21 32.55 27.47 o 15 1 1 287.22 300.59 36.94 o 17 1 1 0.73 22.18 44.13 o 19 1 1 202.51 246.67 57.10 o -18 2 1 0.33 -4.58 58.33 o -16 2 1 31.32 58.83 53.87 o -14 2 1 229.29 205.79 34.42 o -12 2 1 856.04 848.61 33.73 o -10 2 1 1074.24 922.95 34.91 o -8 2 1 243.63 271.11 19.71 o -6 2 1 6983.07 6283.66 156.53 o -4 2 1 597.41 595.82 17.30 o -2 2 1 13770.61 12521.07 136.77 o 0 2 1 10743.32 10841.70 143.84 o 2 2 1 19.13 28.45 12.07 o 4 2 1 14962.29 14635.14 203.21 o 6 2 1 7187.39 7718.00 88.99 o 8 2 1 560.73 502.74 23.70 o 10 2 1 2831.43 2777.53 53.72 o 12 2 1 87.93 49.60 24.45 o 14 2 1 319.03 316.12 35.50 o 16 2 1 682.88 694.45 52.27 o 18 2 1 101.97 118.34 73.98 o -19 3 1 0.94 59.29 103.85 o -17 3 1 8.63 46.06 38.17 o -15 3 1 324.14 312.68 41.65 o -13 3 1 9904.35 9766.24 268.66 o -11 3 1 232.32 193.16 23.09 o -9 3 1 124.13 107.69 17.89 o -7 3 1 44.70 28.53 13.94 o -5 3 1 40210.51 41370.55 378.21 o -3 3 1 26.26 67.69 13.14 o -1 3 1 3957.61 3983.76 51.73 o 1 3 1 41688.35 40420.44 714.17 o 3 3 1 12468.14 12710.45 204.86 o 5 3 1 510.40 594.05 31.14 o 7 3 1 12501.33 13848.61 211.24 o 9 3 1 3802.76 4074.74 64.50 o 11 3 1 2403.18 2303.99 62.38 o 13 3 1 241.48 199.25 32.85 o 15 3 1 94.41 41.17 31.24 o 17 3 1 1.13 1.48 38.31 o 19 3 1 53.39 79.94 53.29 o -18 4 1 11.55 40.09 40.85 o -16 4 1 171.20 229.33 44.53 o -14 4 1 1705.67 1670.06 59.62 o -12 4 1 193.89 142.80 29.48 o -10 4 1 638.63 592.57 28.57 o -8 4 1 1150.36 1226.74 31.74 o -6 4 1 1.42 -4.49 11.55 o -4 4 1 828.15 787.52 20.72 o -2 4 1 3397.66 3341.08 42.40 o 0 4 1 13.02 17.07 22.80 o 2 4 1 16942.83 17609.61 332.90 o 4 4 1 1265.25 1340.75 44.10 o 6 4 1 40.66 55.48 20.12 o 8 4 1 62.55 33.43 15.05 o 10 4 1 2457.03 2299.61 61.31 o 12 4 1 130.37 143.76 31.37 o 14 4 1 208.53 217.63 45.24 o 16 4 1 12.59 31.93 54.17 o 18 4 1 2.75 28.53 40.01 o -19 5 1 136.08 124.65 95.32 o -17 5 1 74.52 -38.57 44.44 o -15 5 1 129.07 131.00 32.77 o -13 5 1 4662.70 4390.41 95.93 o -11 5 1 498.68 515.76 36.07 o -9 5 1 582.19 655.98 33.29 o -7 5 1 1501.45 1853.75 36.23 o -5 5 1 4031.32 3856.41 52.08 o -3 5 1 4963.29 4918.13 58.57 o -1 5 1 14903.92 14465.48 163.62 o 1 5 1 4438.95 4644.35 63.28 o 3 5 1 4199.36 3819.16 73.42 o 5 5 1 4022.48 4072.44 82.42 o 7 5 1 479.85 564.69 28.44 o 9 5 1 125.23 116.96 25.04 o 11 5 1 6206.38 6150.52 153.33 o 13 5 1 74.29 69.80 28.80 o 15 5 1 235.04 271.90 37.71 o 17 5 1 48.66 96.28 41.53 o -18 6 1 104.59 7.84 52.61 o -16 6 1 0.47 -16.20 39.19 o -14 6 1 63.42 32.28 37.33 o -12 6 1 1936.02 1954.94 61.48 o -10 6 1 755.14 757.15 38.17 o -8 6 1 1.20 -14.79 15.55 o -6 6 1 2253.17 2212.83 43.12 o -4 6 1 17918.42 18344.92 211.99 o -2 6 1 1044.62 1009.87 28.34 o 0 6 1 15306.67 15571.23 177.40 o 2 6 1 11.02 13.69 15.72 o 4 6 1 3332.86 3541.99 209.13 o 6 6 1 188.61 125.10 24.14 o 8 6 1 2029.64 2083.08 54.69 o 10 6 1 24.40 10.42 26.61 o 12 6 1 125.41 158.82 47.74 o 14 6 1 24.65 30.56 31.35 o 16 6 1 35.43 62.76 39.21 o 18 6 1 17.09 -51.04 51.04 o -17 7 1 53.78 -1.14 49.22 o -15 7 1 137.20 123.77 40.24 o -13 7 1 38.46 40.99 31.25 o -11 7 1 646.90 657.16 38.71 o -9 7 1 1041.13 1023.72 40.81 o -7 7 1 295.23 329.76 26.18 o -5 7 1 5382.21 5565.91 145.65 o -3 7 1 117.16 150.71 17.14 o -1 7 1 2204.88 2566.59 48.66 o 1 7 1 8295.88 8329.83 107.21 o 3 7 1 298.44 233.87 26.16 o 5 7 1 623.81 665.48 36.21 o 7 7 1 4624.98 4412.11 82.94 o 9 7 1 680.60 650.95 37.21 o 11 7 1 71.44 38.58 28.34 o 13 7 1 27.04 88.18 34.42 o 15 7 1 39.36 61.85 39.36 o 17 7 1 30.50 35.65 68.29 o -18 8 1 8.06 40.67 57.93 o -16 8 1 227.56 252.84 51.04 o -14 8 1 65.93 41.26 38.23 o -12 8 1 54.52 67.93 30.09 o -10 8 1 10.25 -19.19 26.69 o -8 8 1 292.96 259.91 27.83 o -6 8 1 749.32 829.31 33.89 o -4 8 1 388.09 418.76 24.53 o -2 8 1 679.04 814.56 29.91 o 0 8 1 1584.91 1812.25 48.34 o 2 8 1 58.39 30.14 15.87 o 4 8 1 544.51 513.68 34.20 o 6 8 1 8.20 -12.29 25.09 o 8 8 1 39.41 4.70 23.95 o 10 8 1 8.43 44.42 27.66 o 12 8 1 894.08 919.58 47.48 o 14 8 1 29.32 42.01 34.67 o 16 8 1 2.52 -29.81 58.33 o -17 9 1 9.57 54.79 55.30 o -15 9 1 142.61 170.72 46.27 o -13 9 1 412.26 374.87 88.20 o -11 9 1 2372.67 2420.80 69.61 o -9 9 1 172.68 132.41 29.32 o -7 9 1 3933.37 3926.65 78.59 o -5 9 1 1336.87 1442.25 43.46 o -3 9 1 142.06 145.48 22.89 o -1 9 1 204.81 178.91 28.25 o 1 9 1 246.55 281.81 21.63 o 3 9 1 691.34 600.55 25.49 o 5 9 1 2578.71 2611.34 72.35 o 7 9 1 3490.03 3575.95 122.59 o 9 9 1 221.30 168.59 31.13 o 11 9 1 6.96 -13.19 28.99 o 13 9 1 13.70 -0.22 33.58 o 15 9 1 65.13 91.05 44.26 o 17 9 1 22.90 23.11 52.64 o -16 10 1 36.91 0.29 49.26 o -14 10 1 104.60 165.39 46.99 o -12 10 1 3.20 24.19 36.21 o -10 10 1 2840.06 2623.22 70.55 o -8 10 1 74.78 65.96 28.90 o -6 10 1 182.26 174.55 26.28 o -4 10 1 0.04 -20.58 22.96 o -2 10 1 16.35 28.45 19.71 o 0 10 1 0.03 -19.96 19.96 o 2 10 1 88.45 101.84 19.63 o 4 10 1 6.55 5.69 27.11 o 6 10 1 258.02 220.46 28.44 o 8 10 1 422.14 400.59 34.87 o 10 10 1 3439.57 3159.53 97.62 o 12 10 1 131.34 87.65 33.38 o 14 10 1 2.00 -7.27 45.24 o 16 10 1 16.64 76.36 49.26 o -15 11 1 348.13 404.03 56.23 o -13 11 1 42.23 56.91 62.60 o -11 11 1 74.94 122.76 52.64 o -9 11 1 11.11 3.72 28.90 o -7 11 1 40.62 41.59 26.18 o -5 11 1 215.51 238.82 28.99 o -3 11 1 6.59 -6.64 21.36 o -1 11 1 396.77 357.04 36.54 o 1 11 1 2897.53 2972.30 74.20 o 3 11 1 707.30 688.86 44.26 o 5 11 1 166.49 156.01 33.42 o 7 11 1 2585.37 2478.14 67.42 o 9 11 1 905.12 814.67 45.76 o 11 11 1 460.55 434.75 39.82 o 13 11 1 36.81 -10.06 41.21 o 15 11 1 0.83 -5.39 48.16 o -14 12 1 4.11 23.02 45.24 o -12 12 1 13.72 5.37 44.13 o -10 12 1 483.27 528.45 73.98 o -8 12 1 83.81 78.25 40.24 o -6 12 1 25.86 83.55 29.91 o -4 12 1 1219.81 1364.08 50.15 o -2 12 1 179.69 151.37 25.70 o 0 12 1 2.06 7.80 22.53 o 2 12 1 113.01 127.71 35.17 o 4 12 1 553.25 531.62 44.13 o 6 12 1 1.48 58.63 28.03 o 8 12 1 7.23 1.59 27.83 o 10 12 1 282.13 280.53 37.71 o 12 12 1 120.99 134.91 48.37 o 14 12 1 76.99 80.17 51.04 o -13 13 1 1.26 7.11 52.31 o -11 13 1 166.27 188.45 46.14 o -9 13 1 25.13 41.26 36.21 o -7 13 1 2353.11 2133.85 83.48 o -5 13 1 59.70 45.54 28.26 o -3 13 1 1191.15 1134.96 47.54 o -1 13 1 87.45 45.42 25.48 o 1 13 1 363.43 403.09 85.36 o 3 13 1 8.86 23.13 31.14 o 5 13 1 1133.19 1109.29 49.11 o 7 13 1 324.38 327.54 34.50 o 9 13 1 6.71 -9.91 33.22 o 11 13 1 0.32 -34.14 46.27 o 13 13 1 42.52 115.34 52.19 o -12 14 1 136.75 170.17 64.02 o -10 14 1 8.76 16.55 43.72 o -8 14 1 17.47 65.22 71.13 o -6 14 1 205.71 196.91 59.75 o -4 14 1 83.28 47.96 39.67 o -2 14 1 629.69 611.91 38.71 o 0 14 1 8.49 93.90 40.24 o 2 14 1 211.44 220.14 32.11 o 4 14 1 78.65 93.74 30.93 o 6 14 1 67.54 62.42 31.13 o 8 14 1 15.48 -30.31 75.40 o 10 14 1 2.69 -36.99 40.24 o 12 14 1 113.13 156.88 71.13 o -11 15 1 1.73 -6.91 49.02 o -9 15 1 5.06 20.23 45.24 o -7 15 1 500.05 542.54 65.44 o -5 15 1 115.99 97.47 39.19 o -3 15 1 48.87 65.85 35.17 o -1 15 1 386.98 306.09 54.06 o 1 15 1 76.06 59.75 30.15 o 3 15 1 134.70 82.90 45.02 o 5 15 1 262.96 269.86 37.71 o 7 15 1 116.23 49.69 41.21 o 9 15 1 139.42 139.06 81.09 o 11 15 1 90.69 155.14 85.36 o -10 16 1 23.02 146.48 136.57 o -8 16 1 116.19 131.91 47.25 o -6 16 1 31.40 -23.69 56.91 o -4 16 1 123.47 121.99 40.09 o -2 16 1 69.34 82.51 65.44 o 0 16 1 68.39 -8.54 56.91 o 2 16 1 86.07 81.10 39.90 o 4 16 1 6.04 63.10 35.96 o 6 16 1 6.72 40.09 43.72 o 8 16 1 1.50 32.83 54.06 o 10 16 1 18.14 -26.63 53.29 o -9 17 1 22.23 55.82 55.08 o -7 17 1 29.94 36.48 45.24 o -5 17 1 10.40 -21.14 42.11 o -3 17 1 52.52 113.81 62.60 o -1 17 1 24.12 54.06 59.75 o 1 17 1 5.60 56.91 65.44 o 3 17 1 2.24 73.09 40.03 o 5 17 1 15.70 56.66 85.36 o 7 17 1 9.96 -18.35 68.29 o 9 17 1 2.11 57.93 50.18 o -6 18 1 4.62 9.50 45.73 o -4 18 1 7.96 -17.07 76.82 o -2 18 1 163.99 190.64 79.67 o 4 18 1 4.48 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