#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216441.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_2216441_Fobs loop_ _publ_author_name 'Cao, Li-Ping' 'Wang, Zhi-Gou' 'Hu, Yan' _publ_section_title ; Diethyl 6-(4-bromophenyl)-1,4-dioxoperhydro-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-2a,7b-dicarboxylate methanol hemisolvate ; _journal_coeditor_code FJ2067 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4740 _journal_volume 63 _journal_year 2007 _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 123.918 _cell_angle_gamma 90.000 _cell_length_a 24.0637 _cell_length_b 14.6142 _cell_length_c 15.1014 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fj2067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.07 _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 0 415.78 784.55 18.45 o 4 0 0 64077.48 51310.88 3501.64 o 6 0 0 400.45 349.31 17.46 o 8 0 0 15318.59 18071.10 367.76 o 10 0 0 112.09 196.05 22.04 o 12 0 0 16483.64 19162.22 216.79 o 14 0 0 464.74 490.11 49.65 o 16 0 0 3157.68 2854.11 93.21 o 18 0 0 2309.71 2169.42 95.50 o 20 0 0 131.51 128.71 63.12 o 22 0 0 6.39 13.33 67.79 o 24 0 0 21.89 0.00 127.26 o 1 1 0 2543.10 3035.40 263.51 o 3 1 0 41019.18 39773.79 462.80 o 5 1 0 58567.45 56873.99 2029.94 o 7 1 0 1532.82 1686.80 29.75 o 9 1 0 30520.73 33906.69 562.91 o 11 1 0 1808.38 1766.05 37.40 o 13 1 0 1149.16 1312.80 38.04 o 15 1 0 32.95 47.88 28.76 o 17 1 0 142.29 134.23 35.53 o 19 1 0 83.64 10.84 39.68 o 21 1 0 71.07 53.66 43.65 o 23 1 0 5.84 17.26 64.90 o 0 2 0 18069.93 17322.11 1187.59 o 2 2 0 2679.04 3580.06 102.53 o 4 2 0 649.97 486.69 16.82 o 6 2 0 10705.10 11344.24 253.52 o 8 2 0 6585.82 7174.85 135.55 o 10 2 0 6167.61 6487.81 144.37 o 12 2 0 623.98 545.05 28.22 o 14 2 0 93.11 66.12 24.18 o 16 2 0 243.92 241.33 35.38 o 18 2 0 521.20 583.60 46.89 o 20 2 0 432.63 555.25 51.65 o 22 2 0 137.40 148.82 62.61 o 24 2 0 17.25 35.08 99.41 o 1 3 0 1437.71 1135.90 32.82 o 3 3 0 2103.01 2276.97 34.90 o 5 3 0 34413.76 35699.71 624.86 o 7 3 0 30125.31 31294.43 588.93 o 9 3 0 9768.09 10456.32 159.57 o 11 3 0 2241.96 2120.98 55.01 o 13 3 0 2513.08 2399.09 49.79 o 15 3 0 2452.81 2450.13 76.28 o 17 3 0 14.00 13.55 33.15 o 19 3 0 334.58 335.28 45.62 o 21 3 0 141.37 112.27 59.39 o 23 3 0 10.51 25.07 63.75 o 0 4 0 8371.14 9120.23 525.35 o 2 4 0 57835.85 58009.18 1338.21 o 4 4 0 14117.64 14226.15 251.90 o 6 4 0 3653.00 3487.94 78.44 o 8 4 0 2064.13 2122.63 47.66 o 10 4 0 2320.62 2365.58 54.45 o 12 4 0 498.77 457.74 29.48 o 14 4 0 17.46 14.78 25.35 o 16 4 0 767.65 772.57 46.14 o 18 4 0 61.27 65.81 38.60 o 20 4 0 56.54 47.12 56.33 o 22 4 0 4.13 10.02 61.81 o 24 4 0 211.29 202.35 73.76 o 1 5 0 18892.73 19256.87 670.95 o 3 5 0 25858.96 26446.02 655.88 o 5 5 0 24110.54 23945.26 427.45 o 7 5 0 659.66 872.33 25.45 o 9 5 0 7.27 0.11 14.13 o 11 5 0 4513.21 4771.20 136.59 o 13 5 0 602.10 599.55 34.29 o 15 5 0 61.47 39.30 28.67 o 17 5 0 801.03 903.61 56.63 o 19 5 0 257.57 274.13 60.63 o 21 5 0 163.45 133.83 62.53 o 23 5 0 19.60 54.99 66.28 o 0 6 0 7089.79 6229.02 402.57 o 2 6 0 11754.91 12823.93 647.46 o 4 6 0 541.94 382.80 19.53 o 6 6 0 6478.07 6561.04 115.92 o 8 6 0 1802.25 1788.23 36.33 o 10 6 0 19816.39 20626.35 406.39 o 12 6 0 2362.93 2047.06 83.74 o 14 6 0 8330.68 8459.42 200.48 o 16 6 0 93.14 77.58 42.18 o 18 6 0 270.08 262.08 58.81 o 20 6 0 8.16 49.23 58.34 o 22 6 0 371.50 474.79 112.17 o 1 7 0 29055.88 32210.51 1284.48 o 3 7 0 47.01 40.44 15.56 o 5 7 0 47603.24 51278.69 1221.44 o 7 7 0 799.06 1018.24 32.02 o 9 7 0 25.70 1.97 18.79 o 11 7 0 1222.50 1052.74 42.23 o 13 7 0 3104.94 2766.79 89.43 o 15 7 0 17.14 49.81 39.77 o 17 7 0 7035.11 6466.63 224.49 o 19 7 0 17.34 64.20 57.43 o 21 7 0 70.02 36.26 62.87 o 0 8 0 1005.72 1152.80 108.09 o 2 8 0 33.75 0.00 10.76 o 4 8 0 13956.33 14678.02 513.66 o 6 8 0 31.76 50.79 19.61 o 8 8 0 39.24 12.24 19.97 o 10 8 0 2.15 12.37 24.80 o 12 8 0 553.09 562.04 38.35 o 14 8 0 1653.85 1534.06 68.57 o 16 8 0 707.48 654.56 57.72 o 18 8 0 122.36 180.18 60.48 o 20 8 0 64.44 55.48 62.38 o 22 8 0 1.18 0.00 68.18 o 1 9 0 9519.22 9089.15 398.35 o 3 9 0 14.04 27.62 20.39 o 5 9 0 12657.01 12625.95 470.06 o 7 9 0 5878.71 5885.02 176.90 o 9 9 0 3176.76 3120.39 114.43 o 11 9 0 4728.45 4678.71 120.11 o 13 9 0 50.62 64.92 42.34 o 15 9 0 301.38 389.55 53.48 o 17 9 0 1192.09 1370.32 75.08 o 19 9 0 16.52 0.00 60.52 o 21 9 0 1.33 0.00 67.55 o 0 10 0 111.26 135.59 34.93 o 2 10 0 291.39 233.98 25.89 o 4 10 0 13908.72 13880.14 557.02 o 6 10 0 2441.56 2516.54 78.48 o 8 10 0 6.98 10.45 24.50 o 10 10 0 3174.66 3258.93 123.46 o 12 10 0 1385.28 1463.00 84.95 o 14 10 0 592.33 688.67 60.52 o 16 10 0 34.00 13.52 48.43 o 18 10 0 64.26 44.29 55.11 o 20 10 0 146.31 131.33 69.54 o 1 11 0 2171.73 2334.06 112.72 o 3 11 0 1413.09 1252.97 72.26 o 5 11 0 5.17 0.00 25.62 o 7 11 0 333.49 401.10 33.06 o 9 11 0 328.44 408.72 39.31 o 11 11 0 15.85 25.33 41.71 o 13 11 0 231.24 159.43 49.35 o 15 11 0 13.67 0.00 47.77 o 17 11 0 3.83 27.62 55.02 o 19 11 0 79.18 67.14 68.22 o 0 12 0 18926.63 19695.29 1477.81 o 2 12 0 21.14 110.29 41.33 o 4 12 0 3695.35 3616.42 162.34 o 6 12 0 118.29 169.67 32.40 o 8 12 0 53.93 57.59 34.65 o 10 12 0 612.73 830.05 60.40 o 12 12 0 948.53 966.32 67.04 o 14 12 0 420.97 263.77 58.01 o 16 12 0 272.00 261.89 59.15 o 18 12 0 351.61 186.82 63.69 o 1 13 0 320.63 390.00 38.90 o 3 13 0 2341.62 2441.06 139.28 o 5 13 0 3194.28 3156.68 134.18 o 7 13 0 261.94 272.17 41.42 o 9 13 0 3576.00 3361.27 221.68 o 11 13 0 181.14 191.20 52.56 o 13 13 0 225.24 267.58 56.99 o 15 13 0 610.66 436.51 98.44 o 17 13 0 10.68 0.00 59.77 o 0 14 0 5988.96 6101.20 454.58 o 2 14 0 487.99 472.92 43.92 o 4 14 0 290.77 345.41 40.84 o 6 14 0 7.69 35.42 36.96 o 8 14 0 3.02 0.00 47.07 o 10 14 0 1.71 19.03 49.62 o 12 14 0 1.73 7.77 51.26 o 14 14 0 94.59 43.05 59.58 o 1 15 0 667.66 752.08 54.24 o 3 15 0 249.38 220.63 43.62 o 5 15 0 1085.47 1125.09 69.37 o 7 15 0 376.47 388.16 61.44 o 9 15 0 98.77 40.56 53.32 o 11 15 0 272.72 185.14 60.31 o 13 15 0 226.33 186.74 63.71 o 0 16 0 2785.62 3165.30 336.63 o 2 16 0 236.00 193.55 45.24 o 4 16 0 412.98 445.49 52.63 o 6 16 0 1095.55 1235.99 93.82 o 8 16 0 20.94 0.00 54.31 o 10 16 0 583.27 644.58 72.65 o 1 17 0 25.51 0.00 43.86 o 3 17 0 16.31 23.86 46.48 o 5 17 0 14.26 67.42 58.97 o 7 17 0 3.16 20.45 58.51 o 0 18 0 677.98 705.67 108.86 o -25 1 1 64.58 60.56 69.07 o -23 1 1 123.78 162.11 51.73 o -21 1 1 44.75 78.24 43.54 o -19 1 1 19.03 9.41 35.88 o -17 1 1 742.94 831.34 54.42 o -15 1 1 2735.29 2836.94 67.07 o -13 1 1 922.85 796.26 98.99 o -11 1 1 5270.42 4889.20 255.42 o -9 1 1 355.11 308.18 33.47 o -7 1 1 224.32 186.25 20.68 o -5 1 1 3416.78 4588.61 80.47 o -3 1 1 9953.04 8172.91 362.78 o -1 1 1 59527.75 47666.77 1682.74 o 1 1 1 3534.98 4986.76 196.28 o 3 1 1 13289.45 15919.93 238.03 o 5 1 1 113420.33 107676.07 1920.48 o 7 1 1 3961.59 4014.09 49.43 o 9 1 1 20498.21 23164.35 296.58 o 11 1 1 8795.57 9769.33 79.79 o 13 1 1 214.11 222.00 30.17 o 15 1 1 690.83 766.66 43.23 o 17 1 1 2196.34 2317.82 68.04 o 19 1 1 1.91 0.00 49.89 o 21 1 1 62.55 79.01 87.13 o 23 1 1 1.53 0.00 95.17 o -24 2 1 74.23 112.30 62.38 o -22 2 1 834.30 912.97 60.76 o -20 2 1 2595.21 2348.76 153.00 o -18 2 1 404.35 374.82 37.00 o -16 2 1 1774.60 1839.92 61.64 o -14 2 1 9.56 11.31 15.11 o -12 2 1 7540.82 8383.56 157.51 o -10 2 1 38878.08 38683.01 1900.34 o -8 2 1 26.58 15.58 12.06 o -6 2 1 68329.16 66325.48 1327.20 o -4 2 1 18365.34 18894.74 501.56 o -2 2 1 8768.31 6233.09 195.42 o 0 2 1 14637.79 18113.12 445.70 o 2 2 1 21881.08 21972.23 442.72 o 4 2 1 46583.42 50280.32 987.36 o 6 2 1 6455.75 6630.93 165.77 o 8 2 1 3150.03 3570.66 69.73 o 10 2 1 347.63 293.96 22.84 o 12 2 1 2984.41 2829.37 69.14 o 14 2 1 1410.87 1346.15 51.07 o 16 2 1 84.94 159.32 35.52 o 18 2 1 138.30 110.89 51.01 o 20 2 1 1.62 0.00 52.61 o 22 2 1 128.02 120.69 93.96 o -25 3 1 3.17 15.97 52.98 o -23 3 1 0.09 0.00 49.82 o -21 3 1 1.01 7.32 35.13 o -19 3 1 434.64 347.07 52.59 o -17 3 1 358.87 252.45 67.42 o -15 3 1 963.37 628.47 92.60 o -13 3 1 142.15 114.87 20.04 o -11 3 1 9.68 25.62 17.06 o -9 3 1 344.21 433.12 29.71 o -7 3 1 2982.71 3679.20 78.10 o -5 3 1 576.34 793.48 22.09 o -3 3 1 51730.12 53222.36 1368.08 o -1 3 1 3414.63 4146.31 115.76 o 1 3 1 33006.12 36203.67 675.18 o 3 3 1 15991.06 16776.09 280.06 o 5 3 1 2967.82 3268.76 69.09 o 7 3 1 3783.80 4289.86 73.80 o 9 3 1 451.21 439.05 23.65 o 11 3 1 1410.54 1520.12 40.15 o 13 3 1 967.76 1169.25 41.78 o 15 3 1 204.97 243.63 35.98 o 17 3 1 1591.33 1398.87 79.18 o 19 3 1 237.05 255.76 61.83 o 21 3 1 14.21 0.00 61.77 o 23 3 1 16.10 0.00 98.02 o -24 4 1 6.01 0.00 39.72 o -22 4 1 16.38 44.32 36.38 o -20 4 1 18.17 23.93 26.06 o -18 4 1 1859.04 1480.39 253.67 o -16 4 1 1294.51 1286.32 165.23 o -14 4 1 173.52 173.12 29.52 o -12 4 1 864.48 1073.15 96.47 o -10 4 1 7467.03 6287.24 126.61 o -8 4 1 1194.96 1471.54 62.28 o -6 4 1 5105.07 3677.45 87.52 o -4 4 1 523.54 427.62 40.17 o -2 4 1 28382.12 31285.48 982.43 o 0 4 1 66625.65 68408.19 2219.12 o 2 4 1 13313.24 14596.66 270.12 o 4 4 1 37821.07 37432.71 534.65 o 6 4 1 7787.42 8119.21 151.26 o 8 4 1 1575.81 1544.39 28.05 o 10 4 1 6580.85 6716.49 154.47 o 12 4 1 11094.00 11659.75 203.14 o 14 4 1 1001.62 1044.06 43.32 o 16 4 1 1092.59 1056.81 67.63 o 18 4 1 41.11 14.86 51.87 o 20 4 1 15.49 0.00 57.52 o 22 4 1 0.81 0.00 64.57 o -23 5 1 16.87 38.22 39.98 o -21 5 1 78.23 53.82 33.98 o -19 5 1 101.12 66.84 29.48 o -17 5 1 1089.98 1253.00 62.51 o -15 5 1 5766.34 5897.46 178.63 o -13 5 1 673.75 582.97 58.40 o -11 5 1 3604.47 3803.31 81.80 o -9 5 1 3709.65 3391.74 69.98 o -7 5 1 66.56 80.27 13.89 o -5 5 1 40149.83 41294.61 732.68 o -3 5 1 7693.79 8595.43 219.30 o -1 5 1 48051.84 50320.92 1714.85 o 1 5 1 5221.60 4745.94 240.00 o 3 5 1 672.15 606.71 21.16 o 5 5 1 5003.54 4492.64 87.02 o 7 5 1 9381.08 9142.99 214.17 o 9 5 1 8889.80 9548.47 166.40 o 11 5 1 3614.55 3791.25 158.49 o 13 5 1 0.84 0.00 26.46 o 15 5 1 68.09 75.96 39.28 o 17 5 1 374.66 331.66 57.84 o 19 5 1 87.43 113.57 83.79 o 21 5 1 54.13 0.00 93.55 o -24 6 1 183.12 139.76 57.57 o -22 6 1 40.93 18.92 40.69 o -20 6 1 137.76 45.86 41.87 o -18 6 1 88.44 45.75 22.83 o -16 6 1 2739.42 2382.48 68.70 o -14 6 1 433.67 293.71 57.17 o -12 6 1 206.21 154.55 32.90 o -10 6 1 150.29 183.82 27.45 o -8 6 1 33.62 48.58 13.18 o -6 6 1 9299.98 9845.68 239.41 o -4 6 1 653.32 701.74 34.11 o -2 6 1 509.40 516.94 30.76 o 0 6 1 2984.48 2988.41 107.78 o 2 6 1 138.88 214.96 16.56 o 4 6 1 279.39 272.66 17.77 o 6 6 1 763.65 677.26 26.61 o 8 6 1 1460.70 1480.52 36.90 o 10 6 1 1956.50 2245.54 58.93 o 12 6 1 982.21 1062.71 43.81 o 14 6 1 953.07 889.50 53.01 o 16 6 1 1051.29 1049.99 71.04 o 18 6 1 502.74 544.75 66.26 o 20 6 1 9.48 0.00 57.53 o 22 6 1 240.40 171.46 74.30 o -23 7 1 70.08 0.00 67.34 o -21 7 1 82.67 36.63 58.27 o -19 7 1 55.61 14.67 33.47 o -17 7 1 76.57 71.35 23.00 o -15 7 1 53.02 27.33 24.09 o -13 7 1 866.79 866.90 54.52 o -11 7 1 8129.59 8327.15 322.28 o -9 7 1 575.69 554.59 33.04 o -7 7 1 4042.76 3550.92 126.11 o -5 7 1 32183.29 32479.26 814.55 o -3 7 1 4426.02 4214.38 272.78 o -1 7 1 5376.80 5339.04 223.60 o 1 7 1 6839.08 7178.76 280.40 o 3 7 1 1461.80 1551.00 51.37 o 5 7 1 4921.68 4147.53 92.23 o 7 7 1 6078.63 6008.84 177.91 o 9 7 1 1925.29 1774.87 45.96 o 11 7 1 29.06 41.44 26.67 o 13 7 1 1.40 6.89 37.25 o 15 7 1 5.40 43.20 42.53 o 17 7 1 5.15 33.74 54.32 o 19 7 1 1.04 0.00 55.92 o 21 7 1 122.91 211.35 69.93 o -22 8 1 35.14 68.35 48.63 o -20 8 1 203.33 89.27 70.57 o -18 8 1 1259.51 926.13 233.62 o -16 8 1 154.45 192.27 42.54 o -14 8 1 109.26 66.07 27.18 o -12 8 1 137.63 110.52 27.95 o -10 8 1 2294.02 2030.28 87.76 o -8 8 1 145.37 137.05 22.27 o -6 8 1 15077.11 14888.72 450.88 o -4 8 1 1644.44 1728.95 42.39 o -2 8 1 9376.14 9520.38 409.93 o 0 8 1 50481.32 51734.89 2085.23 o 2 8 1 3148.94 3030.94 108.73 o 4 8 1 10557.00 10544.21 303.48 o 6 8 1 5309.47 5078.90 108.48 o 8 8 1 1075.05 1014.65 39.81 o 10 8 1 5954.55 5653.48 202.56 o 12 8 1 2197.54 2339.55 75.61 o 14 8 1 836.44 918.82 60.57 o 16 8 1 1965.25 1899.82 80.23 o 18 8 1 161.30 151.99 63.39 o 20 8 1 4.79 10.09 63.89 o -21 9 1 5.94 0.64 43.52 o -19 9 1 74.19 57.50 35.05 o -17 9 1 225.15 195.17 44.84 o -15 9 1 754.68 605.82 67.89 o -13 9 1 103.90 94.32 32.26 o -11 9 1 2897.86 2631.34 109.44 o -9 9 1 878.88 806.87 35.66 o -7 9 1 32.91 29.36 22.14 o -5 9 1 3830.83 3931.92 120.12 o -3 9 1 5413.17 5998.34 284.49 o -1 9 1 172.65 127.21 22.68 o 1 9 1 10160.64 10572.94 709.11 o 3 9 1 90.98 88.11 21.98 o 5 9 1 1600.59 1671.85 61.83 o 7 9 1 80.48 76.29 23.98 o 9 9 1 1081.54 975.15 43.72 o 11 9 1 18.20 31.78 39.84 o 13 9 1 50.85 101.79 44.43 o 15 9 1 168.25 89.43 47.34 o 17 9 1 54.45 2.39 60.05 o 19 9 1 0.35 13.61 64.50 o -20 10 1 44.24 16.57 39.80 o -18 10 1 30.29 0.00 39.01 o -16 10 1 44.86 25.75 44.21 o -14 10 1 921.49 910.28 61.14 o -12 10 1 3050.57 3267.05 89.81 o -10 10 1 2215.59 2072.26 88.21 o -8 10 1 30.48 22.22 25.09 o -6 10 1 6174.87 6195.35 227.21 o -4 10 1 16.97 25.34 23.19 o -2 10 1 254.22 323.61 27.65 o 0 10 1 729.71 557.68 31.36 o 2 10 1 871.65 810.81 53.86 o 4 10 1 148.81 130.07 26.19 o 6 10 1 46.86 39.64 24.85 o 8 10 1 252.51 245.50 32.97 o 10 10 1 18.97 38.11 39.48 o 12 10 1 45.17 32.70 43.38 o 14 10 1 13.26 37.28 46.61 o 16 10 1 69.77 119.89 55.30 o 18 10 1 191.81 128.12 67.39 o -19 11 1 112.96 66.04 47.59 o -17 11 1 99.96 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