#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224881.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_2224881_Fobs loop_ _publ_author_name 'Wang, Xiao-Yong' 'Shi, Jiang-Hua' 'Zhang, Min' 'Ng, Seik Weng' _publ_section_title ; 3,9-Bis(2-chlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane ; _journal_coeditor_code BT5174 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o426 _journal_volume 66 _journal_year 2010 _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 106.745 _cell_angle_gamma 90.000 _cell_length_a 10.7116 _cell_length_b 9.4693 _cell_length_c 17.7080 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7810 _[local]_cod_data_source_file bt5174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.14 _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 14334.33 13906.30 164.19 o 4 0 0 166.57 182.52 4.79 o 6 0 0 881.55 883.27 10.10 o 8 0 0 4763.95 4746.58 46.70 o 10 0 0 21.17 31.26 4.44 o 12 0 0 189.59 209.30 9.61 o 1 1 0 2117.17 2186.72 16.58 o 3 1 0 9623.43 10140.38 67.75 o 5 1 0 241.71 207.68 2.36 o 7 1 0 0.60 -0.19 0.80 o 9 1 0 241.44 247.70 4.29 o 11 1 0 2824.05 2776.43 37.94 o 13 1 0 9.89 14.23 3.57 o 0 2 0 10445.47 10451.59 100.10 o 2 2 0 1359.85 1375.57 9.78 o 4 2 0 4480.04 5047.90 34.17 o 6 2 0 195.80 158.68 2.19 o 8 2 0 187.44 184.09 3.54 o 10 2 0 0.68 3.36 1.64 o 12 2 0 92.72 96.66 6.31 o 1 3 0 3940.88 3867.32 30.26 o 3 3 0 1634.59 1651.98 11.83 o 5 3 0 23.78 21.31 0.94 o 7 3 0 2741.12 2744.12 24.68 o 9 3 0 2196.79 2095.33 20.16 o 11 3 0 530.05 505.53 8.76 o 0 4 0 415.92 432.97 9.14 o 2 4 0 6.24 10.44 1.36 o 4 4 0 1519.72 1706.57 17.16 o 6 4 0 128.73 131.07 2.45 o 8 4 0 1832.78 1709.71 16.89 o 10 4 0 1327.08 1269.37 13.92 o 12 4 0 53.50 49.03 5.53 o 1 5 0 287.31 352.74 3.41 o 3 5 0 63.34 54.19 1.86 o 5 5 0 3734.56 3893.72 30.03 o 7 5 0 944.56 899.06 10.06 o 9 5 0 189.45 188.87 4.10 o 11 5 0 7.75 14.64 2.32 o 0 6 0 125.41 88.32 2.86 o 2 6 0 697.43 673.84 6.37 o 4 6 0 99.29 113.50 4.46 o 6 6 0 251.61 210.51 4.01 o 8 6 0 420.06 428.18 6.46 o 10 6 0 135.91 124.31 4.28 o 1 7 0 0.05 2.51 1.06 o 3 7 0 1.09 2.54 1.12 o 5 7 0 3814.00 3899.44 34.52 o 7 7 0 102.48 95.45 2.99 o 9 7 0 0.77 -0.21 2.08 o 0 8 0 44.53 51.76 2.73 o 2 8 0 89.09 93.05 2.66 o 4 8 0 506.34 499.28 6.72 o 6 8 0 434.92 439.77 7.60 o 8 8 0 13.31 15.84 2.59 o 1 9 0 580.15 579.22 7.91 o 3 9 0 279.73 276.21 7.24 o 5 9 0 29.09 29.04 2.74 o 7 9 0 272.66 276.73 6.24 o 0 10 0 280.88 288.12 10.51 o 2 10 0 94.58 87.79 3.45 o 4 10 0 0.09 0.40 2.09 o 6 10 0 5.22 4.86 2.46 o 1 11 0 800.92 897.10 15.60 o 3 11 0 21.45 17.53 3.63 o 5 11 0 157.01 172.92 8.83 o 0 12 0 30.03 18.37 5.29 o -13 1 1 272.35 281.39 8.46 o -11 1 1 31.42 29.94 5.57 o -9 1 1 24.14 17.49 2.82 o -7 1 1 68.85 81.81 1.82 o -5 1 1 0.03 -0.15 0.99 o -3 1 1 430.12 459.87 3.70 o -1 1 1 1154.19 1209.47 9.68 o 1 1 1 1696.33 1780.67 15.19 o 3 1 1 524.75 520.38 4.23 o 5 1 1 1734.61 2176.95 15.50 o 7 1 1 1313.58 1206.28 9.58 o 9 1 1 1247.68 1223.52 14.88 o 11 1 1 140.54 147.84 5.64 o -12 2 1 492.20 511.57 9.04 o -10 2 1 10.89 7.71 1.95 o -8 2 1 0.02 0.33 1.11 o -6 2 1 175.17 212.44 2.56 o -4 2 1 26.63 24.05 0.78 o -2 2 1 5702.79 5864.54 39.41 o 0 2 1 4664.94 4919.83 36.39 o 2 2 1 1425.56 1451.59 14.27 o 4 2 1 0.10 4.55 0.65 o 6 2 1 936.35 887.81 8.00 o 8 2 1 1040.10 976.81 10.52 o 10 2 1 950.94 914.50 10.68 o 12 2 1 2.07 2.92 2.90 o -11 3 1 125.48 135.85 4.36 o -9 3 1 442.66 430.76 6.22 o -7 3 1 88.33 80.64 2.34 o -5 3 1 1091.46 979.68 8.60 o -3 3 1 1635.77 1629.91 11.71 o -1 3 1 260.26 192.33 3.38 o 1 3 1 1303.72 1250.89 9.87 o 3 3 1 43.81 57.22 1.31 o 5 3 1 3121.96 3184.89 24.59 o 7 3 1 604.38 556.16 5.99 o 9 3 1 3021.24 2812.99 26.06 o 11 3 1 57.59 46.24 3.00 o -12 4 1 546.71 606.75 10.44 o -10 4 1 488.15 496.83 7.24 o -8 4 1 3201.28 3233.06 29.18 o -6 4 1 2228.40 2339.13 21.30 o -4 4 1 1062.94 1172.60 8.93 o -2 4 1 6315.02 6564.19 44.09 o 0 4 1 3736.86 3929.35 26.75 o 2 4 1 1101.73 1175.26 9.59 o 4 4 1 2531.48 2655.05 20.76 o 6 4 1 414.26 403.55 4.74 o 8 4 1 1097.54 1015.23 11.21 o 10 4 1 2.38 1.61 1.76 o 12 4 1 128.05 138.97 6.06 o -11 5 1 1069.13 1106.90 13.14 o -9 5 1 110.47 106.23 3.13 o -7 5 1 0.00 -1.26 1.26 o -5 5 1 672.74 713.78 6.97 o -3 5 1 4796.48 4899.13 33.46 o -1 5 1 2792.41 2782.95 23.79 o 1 5 1 664.30 626.73 5.27 o 3 5 1 1381.58 1393.54 10.49 o 5 5 1 4936.42 5054.86 38.45 o 7 5 1 236.34 222.52 4.10 o 9 5 1 555.58 523.79 7.44 o 11 5 1 166.47 183.21 5.33 o -10 6 1 195.64 208.42 4.71 o -8 6 1 411.36 398.52 6.14 o -6 6 1 1508.01 1450.47 14.62 o -4 6 1 180.76 154.63 2.67 o -2 6 1 2500.73 2369.07 17.04 o 0 6 1 3180.85 3262.23 22.81 o 2 6 1 90.20 99.45 1.88 o 4 6 1 117.60 119.90 2.53 o 6 6 1 743.39 716.46 8.56 o 8 6 1 1123.79 1092.00 12.27 o 10 6 1 39.72 38.22 3.08 o -9 7 1 503.78 527.51 9.04 o -7 7 1 5.18 1.64 1.49 o -5 7 1 1706.41 1709.65 16.78 o -3 7 1 1930.33 1994.43 19.80 o -1 7 1 1921.85 1841.93 15.09 o 1 7 1 1708.85 1722.30 13.00 o 3 7 1 405.57 411.99 4.93 o 5 7 1 2126.47 2091.42 24.59 o 7 7 1 126.34 129.57 3.98 o 9 7 1 269.72 290.11 6.45 o -10 8 1 59.51 52.67 5.61 o -8 8 1 8.29 5.68 2.30 o -6 8 1 100.99 99.80 3.06 o -4 8 1 275.48 263.61 4.53 o -2 8 1 1163.42 1023.10 22.96 o 0 8 1 406.18 405.74 4.37 o 2 8 1 604.57 584.66 6.37 o 4 8 1 97.05 93.41 2.83 o 6 8 1 421.58 427.75 7.62 o 8 8 1 442.71 462.71 10.59 o -7 9 1 64.17 62.86 3.24 o -5 9 1 5.52 6.70 2.10 o -3 9 1 783.62 756.01 9.04 o -1 9 1 279.90 260.68 5.22 o 1 9 1 89.83 80.90 2.28 o 3 9 1 77.02 76.93 3.11 o 5 9 1 18.39 13.82 2.32 o 7 9 1 183.56 190.53 5.24 o -6 10 1 10.54 10.24 2.57 o -4 10 1 194.17 193.11 4.98 o -2 10 1 390.59 240.09 9.15 o 0 10 1 617.43 599.97 10.87 o 2 10 1 257.55 278.09 5.01 o 4 10 1 9.69 10.57 2.36 o 6 10 1 108.91 107.77 4.13 o -5 11 1 3.83 -2.14 2.57 o -3 11 1 530.93 548.03 16.66 o -1 11 1 43.73 43.17 7.22 o 1 11 1 12.98 10.97 2.46 o 3 11 1 27.62 22.56 4.53 o 5 11 1 285.25 294.14 6.69 o 0 12 1 337.49 351.46 9.34 o -12 0 2 36.87 36.82 5.57 o -10 0 2 232.99 199.15 11.91 o -8 0 2 2.03 2.38 1.11 o -6 0 2 11515.49 11902.23 138.12 o -4 0 2 10225.54 10439.05 186.77 o -2 0 2 1.02 4.48 1.32 o 2 0 2 12164.97 12751.61 121.01 o 4 0 2 854.14 715.94 8.06 o 6 0 2 5327.23 5610.51 54.08 o 8 0 2 229.10 230.20 4.47 o 10 0 2 1398.53 1295.35 28.03 o 12 0 2 61.69 77.85 6.50 o -13 1 2 471.42 445.59 10.81 o -11 1 2 3247.67 3118.32 33.71 o -9 1 2 83.77 57.63 1.91 o -7 1 2 240.37 255.26 3.00 o -5 1 2 6537.07 6624.96 44.57 o -3 1 2 20970.07 20562.90 139.49 o -1 1 2 22006.50 20852.07 142.80 o 1 1 2 2.51 4.36 0.44 o 3 1 2 7209.08 7543.58 50.41 o 5 1 2 5456.69 5606.17 38.00 o 7 1 2 1249.97 1221.17 10.68 o 9 1 2 799.26 748.29 10.35 o 11 1 2 286.07 291.77 7.75 o -12 2 2 0.55 0.69 2.18 o -10 2 2 1270.00 1174.37 14.96 o -8 2 2 125.96 163.40 2.87 o -6 2 2 456.10 405.66 4.31 o -4 2 2 969.48 948.63 7.22 o -2 2 2 27841.83 26902.58 235.10 o 0 2 2 28665.63 27585.49 230.55 o 2 2 2 1727.70 1658.69 21.37 o 4 2 2 810.57 692.55 5.61 o 6 2 2 7608.44 7825.62 71.89 o 8 2 2 1836.25 1873.25 15.93 o 10 2 2 38.89 28.16 3.19 o 12 2 2 252.02 270.97 7.90 o -13 3 2 745.62 841.31 16.29 o -11 3 2 21.07 30.02 2.89 o -9 3 2 178.89 172.89 3.75 o -7 3 2 7.53 6.97 1.15 o -5 3 2 1226.84 1097.81 8.44 o -3 3 2 746.22 684.99 5.45 o -1 3 2 578.98 572.98 4.52 o 1 3 2 930.61 892.89 6.68 o 3 3 2 15340.23 16576.38 120.48 o 5 3 2 345.62 282.14 3.52 o 7 3 2 709.33 751.17 7.55 o 9 3 2 389.26 413.74 6.18 o 11 3 2 338.42 326.81 5.88 o -12 4 2 122.77 144.21 4.80 o -10 4 2 80.73 73.83 2.74 o -8 4 2 896.20 882.99 9.99 o -6 4 2 808.24 800.70 8.76 o -4 4 2 1099.20 1129.97 8.64 o -2 4 2 2415.72 2749.87 20.87 o 0 4 2 703.35 711.62 7.61 o 2 4 2 150.86 144.00 2.36 o 4 4 2 28.62 44.68 1.42 o 6 4 2 389.68 410.50 4.85 o 8 4 2 384.01 348.31 5.47 o 10 4 2 25.36 27.83 3.76 o -11 5 2 66.82 78.79 3.20 o -9 5 2 4.41 4.31 1.67 o -7 5 2 1702.61 1639.52 16.18 o -5 5 2 62.03 40.09 1.89 o -3 5 2 2606.97 2791.20 19.67 o -1 5 2 1298.28 1416.74 11.52 o 1 5 2 1853.45 1893.69 13.67 o 3 5 2 586.14 583.49 6.52 o 5 5 2 2757.81 2819.87 22.45 o 7 5 2 34.64 40.91 2.02 o 9 5 2 181.59 163.59 4.53 o 11 5 2 127.55 136.27 4.63 o -10 6 2 416.13 438.31 7.03 o -8 6 2 109.02 103.54 3.08 o -6 6 2 4272.93 4332.65 37.94 o -4 6 2 7.90 6.55 1.08 o -2 6 2 257.18 291.35 3.54 o 0 6 2 305.11 307.30 3.30 o 2 6 2 1438.98 1559.80 13.10 o 4 6 2 1673.83 1727.97 19.86 o 6 6 2 849.77 844.97 10.51 o 8 6 2 22.31 21.05 2.54 o 10 6 2 105.94 116.54 4.26 o -9 7 2 10.36 9.20 1.92 o -7 7 2 196.63 180.84 3.92 o -5 7 2 21.01 21.51 1.93 o -3 7 2 4.66 4.26 1.62 o -1 7 2 1141.46 1125.47 9.06 o 1 7 2 18.92 23.25 1.68 o 5 7 2 567.05 554.21 12.01 o 7 7 2 419.72 384.60 7.12 o 9 7 2 6.03 4.89 2.25 o -10 8 2 14.78 16.85 2.83 o -8 8 2 311.05 310.03 5.66 o -6 8 2 28.78 35.85 2.62 o -4 8 2 84.96 80.54 2.53 o -2 8 2 0.72 -0.94 1.02 o 0 8 2 105.38 118.25 6.39 o 2 8 2 384.64 391.51 5.61 o 4 8 2 178.21 187.26 3.86 o 6 8 2 1.12 2.56 1.93 o 8 8 2 443.49 460.53 8.51 o -9 9 2 47.97 47.20 3.44 o -7 9 2 265.68 267.49 6.08 o -5 9 2 15.39 16.43 2.10 o -3 9 2 1139.73 1141.92 14.31 o -1 9 2 180.12 181.66 3.65 o 1 9 2 0.52 -0.73 1.45 o 3 9 2 118.11 123.45 5.67 o 5 9 2 40.13 41.64 2.83 o 7 9 2 108.81 112.72 4.19 o -6 10 2 408.49 419.87 8.31 o -4 10 2 1039.82 1082.61 14.15 o 0 10 2 3.17 4.29 2.59 o 2 10 2 45.02 49.53 2.50 o 4 10 2 33.46 42.56 4.56 o 6 10 2 38.45 37.04 4.12 o -5 11 2 251.34 265.80 7.88 o -3 11 2 420.80 463.60 15.22 o -1 11 2 176.89 186.50 4.99 o 1 11 2 150.65 142.68 6.29 o 3 11 2 4.69 7.84 2.46 o 5 11 2 138.59 162.43 8.60 o 0 12 2 8.23 4.31 4.53 o -13 1 3 4.82 7.93 4.52 o -11 1 3 443.56 407.53 8.19 o -9 1 3 80.99 68.81 2.41 o -7 1 3 700.35 740.11 6.33 o -5 1 3 1563.91 1509.54 12.10 o -3 1 3 5262.24 5516.94 40.68 o -1 1 3 13036.45 13270.64 97.01 o 1 1 3 1755.15 1966.55 13.77 o 3 1 3 3318.06 3427.87 23.43 o 5 1 3 131.40 161.57 2.33 o 7 1 3 3.78 0.65 0.83 o 9 1 3 94.98 93.50 2.58 o 11 1 3 239.03 228.31 6.80 o -12 2 3 29.17 37.56 5.67 o -10 2 3 43.31 34.32 4.88 o -8 2 3 700.52 650.84 6.77 o -6 2 3 456.90 492.53 4.45 o -4 2 3 5539.66 5570.81 44.03 o -2 2 3 31286.02 30488.61 204.51 o 0 2 3 1.05 2.09 0.40 o 2 2 3 5730.65 5996.89 44.25 o 4 2 3 8253.19 8980.03 71.33 o 6 2 3 58.96 70.50 2.12 o 8 2 3 4021.16 3861.19 34.07 o 10 2 3 94.32 94.07 3.04 o 12 2 3 93.61 111.52 5.49 o -13 3 3 74.00 64.82 3.78 o -11 3 3 79.74 77.03 3.46 o -9 3 3 3309.87 3226.95 36.65 o -7 3 3 710.43 662.58 7.38 o -5 3 3 1047.93 1021.91 10.06 o -3 3 3 11.23 12.03 0.71 o -1 3 3 1750.86 1862.29 13.07 o 1 3 3 17.91 27.83 1.16 o 3 3 3 682.67 823.43 8.13 o 5 3 3 393.99 300.88 3.74 o 7 3 3 73.11 78.23 2.11 o 9 3 3 10.33 11.61 1.78 o 11 3 3 362.35 358.14 7.19 o -12 4 3 0.65 -0.51 2.39 o -10 4 3 320.67 323.77 5.67 o -8 4 3 328.76 338.03 5.27 o -6 4 3 6637.87 6861.75 53.35 o -4 4 3 1214.15 1130.47 8.65 o -2 4 3 1495.43 1531.85 11.15 o 0 4 3 230.07 218.19 2.32 o 2 4 3 3671.33 3522.12 26.77 o 4 4 3 2.22 22.32 1.18 o 6 4 3 389.00 349.23 4.42 o 8 4 3 3.87 0.63 1.43 o 10 4 3 169.71 176.08 4.83 o -11 5 3 140.18 142.12 4.65 o -9 5 3 727.48 673.33 8.66 o -7 5 3 1469.71 1430.34 14.44 o -5 5 3 7100.36 7070.34 52.72 o -3 5 3 1017.65 932.85 8.17 o -1 5 3 1066.41 1204.27 10.03 o 1 5 3 883.37 885.74 7.03 o 3 5 3 877.73 765.75 9.21 o 5 5 3 4104.02 4048.86 31.37 o 7 5 3 7.71 4.26 1.68 o 9 5 3 246.37 208.49 5.22 o 11 5 3 678.74 789.31 12.25 o -10 6 3 0.16 -0.13 1.86 o -8 6 3 95.84 101.17 3.03 o -6 6 3 3701.13 3821.07 33.81 o -4 6 3 565.06 558.10 5.19 o -2 6 3 25.77 16.57 1.02 o 0 6 3 1641.45 1704.28 13.77 o 2 6 3 1259.72 1301.04 11.25 o 4 6 3 315.72 300.89 4.03 o 6 6 3 1459.25 1376.64 16.46 o 8 6 3 89.82 82.92 3.37 o 10 6 3 72.40 76.01 3.70 o -11 7 3 3.27 2.82 2.28 o -9 7 3 28.02 30.93 2.47 o -7 7 3 47.09 42.64 2.27 o -5 7 3 1083.45 1021.50 11.09 o -3 7 3 122.62 114.66 2.18 o -1 7 3 49.14 72.94 1.83 o 1 7 3 1369.10 1386.09 12.02 o 3 7 3 1990.87 1943.27 28.37 o 5 7 3 703.65 682.71 13.08 o 7 7 3 190.80 166.27 4.58 o 9 7 3 2.77 8.88 2.53 o -10 8 3 0.08 -1.17 2.44 o -8 8 3 638.15 649.74 8.85 o -6 8 3 43.03 41.95 2.24 o -4 8 3 9.11 6.88 1.52 o -2 8 3 262.77 251.35 3.71 o 0 8 3 999.47 1009.31 10.73 o 2 8 3 348.42 334.61 5.17 o 4 8 3 993.30 983.64 15.71 o 6 8 3 1474.80 1444.65 17.86 o 8 8 3 2.68 7.37 2.46 o -9 9 3 60.50 52.68 3.61 o -7 9 3 15.80 14.70 2.52 o -5 9 3 787.17 773.50 9.56 o -3 9 3 146.58 157.49 3.54 o -1 9 3 38.87 33.85 2.48 o 1 9 3 309.30 316.74 5.13 o 3 9 3 5169.36 5341.95 49.88 o 5 9 3 495.78 475.62 10.01 o 7 9 3 52.32 61.44 3.38 o -6 10 3 44.89 48.87 3.08 o -4 10 3 153.21 153.89 4.58 o -2 10 3 28.83 31.20 11.05 o 0 10 3 5.84 3.54 2.09 o 2 10 3 196.85 186.52 4.16 o 4 10 3 42.56 41.05 3.05 o 6 10 3 24.19 26.44 3.07 o -5 11 3 0.08 -0.27 4.13 o -3 11 3 127.93 131.14 8.14 o -1 11 3 369.08 385.38 10.39 o 1 11 3 22.09 18.72 2.67 o 3 11 3 1.66 1.77 2.36 o -12 0 4 604.49 629.03 18.18 o -10 0 4 151.65 161.38 5.13 o -8 0 4 1347.92 1269.31 20.09 o -6 0 4 16.75 0.35 0.79 o -4 0 4 1332.90 1343.32 13.80 o -2 0 4 9365.89 9274.23 273.02 o 0 0 4 1306.11 1354.53 14.90 o 2 0 4 5983.39 6120.38 58.08 o 4 0 4 1235.13 1024.92 11.17 o 6 0 4 2330.75 2116.00 21.97 o 8 0 4 1117.45 1137.56 13.60 o 10 0 4 2058.19 2082.72 41.34 o 12 0 4 728.26 817.11 21.80 o -13 1 4 616.67 666.10 13.93 o -11 1 4 258.07 244.27 5.64 o -9 1 4 994.48 997.21 10.84 o -7 1 4 1162.57 1076.31 10.75 o -5 1 4 1345.82 1218.18 11.46 o -3 1 4 455.19 538.22 5.34 o -1 1 4 41264.46 37129.16 523.27 o 1 1 4 8096.78 8478.00 56.90 o 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