#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237682.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_2237682_Fobs loop_ _publ_author_name 'Shan, Guangzhi' 'Li, Zhuorong' 'Hu, Laixing' 'Jiang, Jiandong' 'Liu, Zongying' _publ_section_title ; N-(2,6-Dimethoxypyridin-3-yl)-9-methyl-9H-carbazole-3-sulfonamide ; _journal_coeditor_code PK2469 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o584 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.027 _cell_angle_gamma 90.000 _cell_length_a 13.5078 _cell_length_b 7.9272 _cell_length_c 20.9276 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8385 _cod_data_source_file pk2469Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P21/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.98 _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+1/2, -z+1/2' '-x, -y, -z' '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 1 0 0 558.59 591.76 10.77 o 2 0 0 100.94 128.29 2.65 o 4 0 0 16956.31 19703.18 1230.94 o 5 0 0 1903.86 1961.85 70.02 o 6 0 0 2460.06 2600.55 36.00 o 7 0 0 11.12 6.65 1.28 o 8 0 0 2177.68 2184.17 27.53 o 9 0 0 1213.47 1120.00 20.07 o 10 0 0 95.43 86.94 3.89 o 11 0 0 721.37 678.75 13.50 o 12 0 0 1.10 3.97 2.38 o 1 1 0 3940.43 3822.48 20.72 o 2 1 0 15250.63 16135.26 53.68 o 3 1 0 3842.98 3911.69 14.76 o 4 1 0 1736.27 1856.68 24.53 o 5 1 0 1107.28 1165.73 12.46 o 6 1 0 126.13 163.12 4.43 o 7 1 0 61.61 64.59 2.06 o 8 1 0 139.67 125.74 3.56 o 9 1 0 542.42 484.61 11.28 o 10 1 0 53.64 58.01 2.13 o 11 1 0 442.12 405.12 10.71 o 12 1 0 625.53 621.49 11.36 o 0 2 0 4309.03 3692.39 24.34 o 1 2 0 4604.60 4246.79 116.49 o 2 2 0 995.88 817.60 7.09 o 3 2 0 308.10 385.00 42.75 o 4 2 0 265.71 268.20 16.58 o 5 2 0 466.12 412.26 8.68 o 6 2 0 98.33 121.02 3.68 o 7 2 0 469.36 445.23 6.22 o 8 2 0 268.40 274.91 6.87 o 9 2 0 275.43 264.44 5.26 o 10 2 0 343.19 311.90 7.38 o 11 2 0 31.92 35.71 2.49 o 12 2 0 100.81 94.50 3.06 o 1 3 0 272.74 237.53 5.09 o 2 3 0 283.00 290.25 8.99 o 3 3 0 173.34 165.12 5.83 o 4 3 0 76.97 97.70 6.12 o 5 3 0 1.38 2.60 0.82 o 6 3 0 158.96 207.43 4.91 o 7 3 0 1606.47 1579.72 19.30 o 8 3 0 48.90 52.50 1.89 o 9 3 0 8.13 7.41 1.11 o 10 3 0 169.71 157.16 5.17 o 11 3 0 2.71 3.35 1.12 o 12 3 0 27.99 29.02 2.04 o 0 4 0 34.27 41.96 3.71 o 1 4 0 0.27 7.77 6.87 o 2 4 0 2614.04 2739.36 19.98 o 3 4 0 807.11 874.04 20.05 o 4 4 0 36.30 33.54 2.17 o 5 4 0 3871.56 3924.24 27.00 o 6 4 0 1308.78 1234.29 12.96 o 7 4 0 434.51 421.85 7.31 o 8 4 0 560.50 552.60 8.15 o 9 4 0 1036.81 1077.55 11.42 o 10 4 0 39.91 36.46 3.29 o 11 4 0 10.51 13.50 4.57 o 12 4 0 121.24 118.95 7.23 o 1 5 0 16.47 25.00 2.48 o 2 5 0 5.17 11.11 2.04 o 3 5 0 2729.85 2925.02 19.09 o 4 5 0 534.40 551.18 8.27 o 5 5 0 76.63 77.82 3.31 o 6 5 0 2387.56 2346.94 34.17 o 7 5 0 2716.84 2746.22 20.98 o 8 5 0 189.50 204.04 5.16 o 9 5 0 60.75 59.80 4.14 o 10 5 0 639.48 632.25 15.11 o 11 5 0 19.18 18.25 2.31 o 0 6 0 55.96 66.74 5.99 o 1 6 0 1596.90 1663.14 22.37 o 2 6 0 3.12 3.22 1.87 o 3 6 0 632.68 633.39 15.04 o 4 6 0 831.38 810.73 12.59 o 5 6 0 412.59 398.02 8.60 o 6 6 0 1024.82 1045.94 12.92 o 7 6 0 868.68 871.08 11.46 o 8 6 0 270.09 244.92 6.52 o 9 6 0 146.95 153.55 6.87 o 10 6 0 174.49 173.63 8.52 o 1 7 0 2205.14 2169.22 39.80 o 2 7 0 669.05 679.21 12.95 o 3 7 0 331.35 370.69 9.49 o 4 7 0 1524.86 1529.59 25.49 o 5 7 0 362.40 367.79 10.37 o 6 7 0 1.82 6.34 1.55 o 7 7 0 5.50 10.33 1.46 o 8 7 0 5.32 8.94 1.28 o 0 8 0 54.16 58.75 7.46 o 1 8 0 78.40 79.34 4.51 o 2 8 0 148.37 147.58 6.07 o 3 8 0 254.86 285.26 10.60 o 4 8 0 15.10 13.74 2.29 o 5 8 0 36.61 32.96 2.37 o 6 8 0 676.43 699.51 10.40 o 7 8 0 147.73 147.01 8.42 o 1 9 0 26.31 18.20 2.01 o 2 9 0 55.55 46.51 3.74 o 3 9 0 134.33 141.87 5.96 o 4 9 0 58.42 56.45 4.95 o -13 1 1 17.12 14.44 3.40 o -12 1 1 8.69 11.35 1.76 o -11 1 1 223.36 197.08 5.76 o -10 1 1 277.85 264.21 5.74 o -9 1 1 32.49 40.47 1.75 o -8 1 1 260.37 237.24 4.04 o -7 1 1 290.86 268.02 3.83 o -6 1 1 57.67 59.63 3.07 o -5 1 1 815.29 845.90 11.81 o -4 1 1 5019.82 4778.15 21.32 o -3 1 1 5873.40 5644.84 185.90 o -2 1 1 350.35 303.38 5.86 o -1 1 1 7315.58 6999.94 21.83 o 0 1 1 724.39 728.29 7.67 o 1 1 1 3316.34 3236.38 20.02 o 2 1 1 7441.99 7907.23 51.75 o 3 1 1 20494.90 23267.20 226.36 o 4 1 1 920.61 930.53 9.20 o 5 1 1 4170.70 4165.60 30.39 o 6 1 1 5697.64 5930.37 82.94 o 7 1 1 808.90 793.65 11.84 o 8 1 1 541.64 513.36 7.12 o 9 1 1 2034.36 2018.55 32.19 o 10 1 1 41.22 42.15 2.01 o 11 1 1 317.25 302.94 10.95 o 12 1 1 4.18 4.86 1.27 o -13 2 1 1.60 3.81 1.97 o -12 2 1 78.04 75.93 2.96 o -11 2 1 25.36 30.08 2.08 o -10 2 1 192.36 187.09 4.62 o -9 2 1 1106.54 1076.80 18.56 o -8 2 1 170.59 160.29 3.92 o -7 2 1 729.72 766.56 9.47 o -6 2 1 4174.46 4136.14 195.30 o -5 2 1 37.35 30.70 2.19 o -4 2 1 13.87 21.42 1.57 o -3 2 1 7753.13 7528.18 85.25 o -2 2 1 3083.41 2801.05 44.70 o -1 2 1 1238.91 1172.52 40.37 o 0 2 1 1286.46 1049.00 12.74 o 1 2 1 5265.97 4961.21 32.00 o 2 2 1 1.79 4.77 1.29 o 3 2 1 585.67 584.94 12.22 o 4 2 1 908.58 880.29 16.02 o 5 2 1 565.42 568.98 10.64 o 6 2 1 13.83 19.30 1.39 o 7 2 1 302.31 273.68 5.15 o 8 2 1 231.94 232.25 4.68 o 9 2 1 2.78 2.43 1.03 o 10 2 1 68.58 74.25 2.97 o 11 2 1 2.00 3.03 0.93 o 12 2 1 7.23 4.71 1.66 o -12 3 1 3.15 5.82 1.46 o -11 3 1 66.94 65.84 3.44 o -10 3 1 427.61 430.63 9.95 o -9 3 1 40.71 45.01 2.28 o -8 3 1 9.75 11.52 1.24 o -7 3 1 1642.84 1665.06 20.38 o -6 3 1 230.68 235.04 3.64 o -5 3 1 73.53 71.20 5.52 o -4 3 1 1700.06 1645.05 24.83 o -3 3 1 3033.01 3108.03 16.10 o -2 3 1 4.60 3.47 1.73 o -1 3 1 224.66 239.62 27.26 o 0 3 1 1657.93 1733.34 19.17 o 1 3 1 572.30 585.78 17.39 o 2 3 1 1300.63 1280.69 14.81 o 3 3 1 8.08 16.05 2.59 o 4 3 1 1787.20 1898.63 28.02 o 5 3 1 1192.63 1161.29 13.62 o 6 3 1 725.78 690.17 9.95 o 7 3 1 270.40 282.38 4.53 o 8 3 1 14.98 14.66 1.05 o 9 3 1 823.49 827.24 13.25 o 10 3 1 28.60 31.55 2.19 o 11 3 1 63.05 59.91 4.23 o 12 3 1 55.71 58.16 5.28 o -12 4 1 79.52 82.72 4.38 o -11 4 1 333.39 344.90 8.74 o -10 4 1 71.41 77.50 4.66 o -9 4 1 23.07 26.36 2.29 o -8 4 1 87.93 82.45 2.75 o -7 4 1 55.68 51.52 2.10 o -6 4 1 47.78 52.92 2.41 o -5 4 1 739.38 752.29 10.23 o -4 4 1 1136.84 1185.32 11.42 o -3 4 1 597.41 655.94 17.11 o -2 4 1 162.01 155.35 4.70 o -1 4 1 221.25 202.24 5.57 o 0 4 1 3265.98 3618.11 24.55 o 1 4 1 202.42 269.09 8.12 o 2 4 1 46.79 21.66 1.88 o 3 4 1 594.61 589.01 9.45 o 4 4 1 1557.39 1715.45 18.87 o 5 4 1 121.61 109.76 3.30 o 6 4 1 619.78 638.36 7.77 o 7 4 1 128.26 127.58 3.36 o 8 4 1 142.27 152.01 4.37 o 9 4 1 120.74 114.52 4.07 o 10 4 1 186.60 199.82 6.89 o 11 4 1 0.08 0.15 1.45 o -11 5 1 13.73 13.67 2.27 o -10 5 1 251.17 269.85 9.55 o -9 5 1 49.37 54.32 3.51 o -8 5 1 184.60 199.39 5.23 o -7 5 1 323.55 326.35 6.50 o -6 5 1 210.55 207.62 4.60 o -5 5 1 1358.77 1446.99 16.20 o -4 5 1 786.04 849.90 10.14 o -3 5 1 368.60 352.18 8.42 o -2 5 1 2442.58 2458.64 21.69 o -1 5 1 231.04 240.60 5.86 o 0 5 1 274.86 218.32 6.70 o 1 5 1 2330.26 2451.59 20.62 o 2 5 1 0.18 1.35 1.29 o 3 5 1 1176.77 1216.54 11.78 o 4 5 1 552.03 553.88 8.35 o 5 5 1 170.79 187.56 5.16 o 6 5 1 1669.04 1677.96 18.86 o 7 5 1 124.24 128.85 4.54 o 8 5 1 196.18 208.29 6.38 o 9 5 1 937.12 978.89 18.53 o 10 5 1 72.21 74.55 4.82 o -10 6 1 33.12 31.72 4.31 o -9 6 1 24.85 29.91 2.57 o -8 6 1 16.31 14.91 2.19 o -7 6 1 605.37 630.95 9.87 o -6 6 1 450.12 477.16 9.59 o -5 6 1 266.50 266.64 7.00 o -4 6 1 2326.90 2433.93 32.01 o -3 6 1 1939.70 2110.56 23.21 o -2 6 1 1195.44 1187.17 19.57 o -1 6 1 2087.10 2140.67 20.28 o 0 6 1 651.45 660.19 10.70 o 1 6 1 1057.67 1007.52 17.91 o 2 6 1 2877.44 3048.75 43.38 o 3 6 1 36.53 42.44 3.39 o 4 6 1 1925.59 1953.56 22.13 o 5 6 1 855.00 866.42 11.64 o 6 6 1 454.82 471.61 9.48 o 7 6 1 2273.29 2396.48 22.56 o 8 6 1 330.98 332.79 7.70 o 9 6 1 388.12 386.94 8.41 o -9 7 1 46.43 61.09 6.06 o -8 7 1 1068.82 1044.21 11.72 o -7 7 1 409.23 427.93 7.91 o -6 7 1 104.60 106.43 4.84 o -5 7 1 2699.94 2740.31 46.95 o -4 7 1 525.00 521.74 31.32 o -3 7 1 2089.95 2205.49 28.61 o -2 7 1 1222.04 1233.29 40.68 o -1 7 1 533.27 549.38 19.17 o 0 7 1 1638.13 1728.18 33.87 o 1 7 1 181.35 186.03 8.26 o 2 7 1 2644.99 2628.91 32.63 o 3 7 1 3608.75 3725.20 40.18 o 4 7 1 1.35 6.00 1.66 o 5 7 1 64.84 71.45 3.50 o 6 7 1 34.24 34.54 2.25 o 7 7 1 486.53 459.43 7.12 o 8 7 1 815.17 820.67 22.09 o -7 8 1 401.51 379.38 9.40 o -6 8 1 389.96 411.88 7.43 o -5 8 1 6.36 7.98 1.57 o -4 8 1 2.62 6.76 1.57 o -3 8 1 222.48 247.72 7.62 o -2 8 1 15.42 17.75 2.44 o -1 8 1 167.30 193.95 9.13 o 0 8 1 250.07 279.48 11.24 o 1 8 1 60.55 71.85 4.38 o 2 8 1 232.64 226.15 7.36 o 3 8 1 293.97 312.85 10.96 o 4 8 1 1.47 4.24 2.59 o 5 8 1 50.20 37.72 2.93 o 6 8 1 35.31 41.97 3.41 o -4 9 1 1.59 0.91 1.27 o -3 9 1 0.41 3.92 1.88 o -2 9 1 116.70 124.33 4.53 o -1 9 1 28.23 25.62 2.29 o 0 9 1 109.66 124.37 4.70 o 1 9 1 482.08 508.64 9.21 o 2 9 1 7.16 7.48 3.26 o 3 9 1 97.78 98.76 4.90 o -13 0 2 382.83 378.74 9.72 o -12 0 2 11.16 11.34 4.57 o -11 0 2 114.31 122.45 11.51 o -10 0 2 365.65 362.06 11.35 o -9 0 2 615.65 568.76 10.82 o -8 0 2 537.50 505.96 10.11 o -7 0 2 1231.70 1161.58 24.46 o -6 0 2 3269.88 3255.03 37.02 o -5 0 2 19659.29 22267.63 1274.33 o -4 0 2 17365.34 17741.88 422.08 o -3 0 2 20729.94 21551.25 53.23 o -2 0 2 614.86 627.16 5.97 o -1 0 2 3485.33 3782.16 17.28 o 1 0 2 7169.30 7299.27 28.70 o 2 0 2 1179.16 1123.54 23.92 o 3 0 2 4986.90 4941.99 65.95 o 4 0 2 1963.69 1829.80 25.61 o 5 0 2 3172.19 3122.45 38.79 o 6 0 2 2832.94 2820.11 21.19 o 7 0 2 1104.98 1058.29 15.68 o 8 0 2 1470.15 1498.74 19.27 o 9 0 2 33.61 31.50 2.95 o 10 0 2 912.50 930.30 22.17 o 11 0 2 1735.13 1685.23 76.82 o 12 0 2 738.88 735.09 17.99 o -13 1 2 7.72 12.12 2.08 o -12 1 2 43.05 31.80 2.32 o -11 1 2 114.45 103.37 3.85 o -10 1 2 114.16 104.71 3.45 o -9 1 2 45.96 45.29 1.98 o -8 1 2 1653.13 1571.57 19.87 o -7 1 2 18.28 27.14 1.51 o -6 1 2 1855.96 1935.82 43.94 o -5 1 2 47.13 74.98 3.66 o -4 1 2 12.66 8.74 0.79 o -3 1 2 18130.27 17628.30 238.67 o -2 1 2 8.01 16.71 0.87 o -1 1 2 9301.03 8847.50 30.67 o 0 1 2 7408.84 6946.71 30.83 o 1 1 2 7819.50 7933.85 126.63 o 3 1 2 5706.64 5715.10 26.38 o 4 1 2 526.43 509.15 7.10 o 5 1 2 11082.82 11410.53 140.58 o 6 1 2 1363.24 1405.96 18.51 o 7 1 2 150.13 130.91 2.84 o 8 1 2 535.31 514.90 9.26 o 9 1 2 194.23 180.85 4.65 o 10 1 2 221.59 219.12 4.38 o 11 1 2 2.84 6.58 1.24 o 12 1 2 173.96 177.63 8.72 o -13 2 2 59.62 63.02 3.18 o -12 2 2 84.23 85.13 3.71 o -11 2 2 6.34 5.59 1.20 o -10 2 2 509.40 511.02 15.02 o -9 2 2 427.75 388.44 6.38 o -8 2 2 22.40 31.64 2.34 o -7 2 2 242.39 229.57 3.52 o -6 2 2 25.08 21.49 1.67 o -5 2 2 664.72 560.93 8.50 o -4 2 2 102.34 74.05 2.97 o -3 2 2 31.71 28.76 1.19 o -2 2 2 175.52 170.80 4.10 o -1 2 2 1988.84 1655.62 15.16 o 0 2 2 261.20 217.05 6.05 o 1 2 2 229.56 200.64 6.43 o 2 2 2 267.47 253.54 7.85 o 3 2 2 57.87 81.51 4.78 o 4 2 2 2109.58 2043.94 25.75 o 5 2 2 3548.87 3791.24 29.34 o 6 2 2 80.77 101.05 2.48 o 7 2 2 119.94 118.17 3.06 o 8 2 2 428.60 449.02 7.32 o 9 2 2 55.36 45.90 2.11 o 10 2 2 4.38 7.46 1.19 o 11 2 2 11.75 9.00 1.10 o 12 2 2 20.81 36.84 4.21 o -13 3 2 3.32 2.58 1.00 o -12 3 2 308.60 330.94 8.19 o -11 3 2 16.84 14.70 1.75 o -10 3 2 337.98 307.17 7.01 o -9 3 2 3.14 1.58 0.79 o -8 3 2 1729.50 1692.13 20.20 o -7 3 2 213.85 227.90 3.59 o -6 3 2 260.66 287.26 4.25 o -5 3 2 258.20 240.45 6.52 o -4 3 2 64.39 38.04 3.96 o -3 3 2 198.22 154.10 3.66 o -2 3 2 1711.68 1634.51 21.51 o -1 3 2 50.99 67.07 11.27 o 0 3 2 22.81 11.66 1.88 o 1 3 2 18.24 58.84 4.20 o 2 3 2 1347.42 1335.90 21.54 o 3 3 2 613.96 773.06 17.16 o 4 3 2 45.48 40.81 3.04 o 5 3 2 46.79 32.93 1.86 o 6 3 2 327.79 328.06 5.17 o 7 3 2 1844.74 1808.72 13.24 o 8 3 2 7.15 6.90 1.16 o 9 3 2 251.46 238.56 6.96 o 10 3 2 470.12 493.90 9.16 o 11 3 2 1.14 3.40 1.49 o -12 4 2 299.67 288.68 11.87 o -11 4 2 63.83 61.35 3.96 o -10 4 2 848.42 853.66 13.07 o -9 4 2 306.52 287.24 6.53 o -8 4 2 823.97 826.27 8.94 o -7 4 2 1233.65 1183.05 15.91 o -6 4 2 197.83 203.29 4.75 o -5 4 2 94.13 103.32 3.00 o -4 4 2 113.50 74.15 3.55 o -3 4 2 259.08 257.80 10.66 o -2 4 2 320.48 320.17 6.85 o -1 4 2 2160.70 2198.60 30.31 o 0 4 2 1801.48 1948.69 18.00 o 1 4 2 548.76 553.34 9.49 o 2 4 2 790.95 793.62 11.05 o 3 4 2 11.75 23.85 1.54 o 4 4 2 2255.27 2250.22 25.70 o 5 4 2 538.56 575.67 8.36 o 6 4 2 178.75 147.56 3.85 o 7 4 2 304.87 310.70 6.13 o 8 4 2 496.94 503.66 8.54 o 9 4 2 572.63 569.19 10.09 o 10 4 2 90.15 104.50 5.82 o 11 4 2 30.73 32.54 2.85 o -11 5 2 52.01 59.07 4.24 o -10 5 2 45.67 49.89 3.21 o -9 5 2 29.43 24.60 2.21 o -8 5 2 130.99 124.87 4.12 o -7 5 2 6.50 12.03 1.52 o -6 5 2 45.38 51.96 3.17 o -5 5 2 194.27 214.51 5.44 o -4 5 2 4.19 6.78 1.18 o -3 5 2 2420.12 2439.76 22.44 o -2 5 2 18.71 23.42 3.20 o -1 5 2 23.99 14.30 1.52 o 0 5 2 1307.24 1365.11 16.99 o 1 5 2 81.38 83.62 3.62 o 2 5 2 2.09 3.47 1.09 o 3 5 2 179.37 194.87 5.29 o 4 5 2 85.07 84.95 3.40 o 5 5 2 511.02 475.47 7.59 o 6 5 2 93.98 91.48 3.68 o 7 5 2 705.08 716.12 10.08 o 8 5 2 458.43 466.61 7.96 o 9 5 2 87.33 88.53 4.18 o 10 5 2 895.22 879.93 14.82 o -10 6 2 142.41 141.81 8.69 o -9 6 2 283.02 285.36 6.85 o -8 6 2 35.54 39.55 2.98 o -7 6 2 26.74 28.90 2.39 o -6 6 2 126.16 120.11 4.90 o -5 6 2 445.98 438.94 11.22 o -4 6 2 13.70 12.14 1.71 o -3 6 2 106.22 114.37 4.88 o -2 6 2 14.10 25.58 9.36 o -1 6 2 1470.70 1490.42 16.06 o 0 6 2 3.99 6.40 1.77 o 1 6 2 149.86 144.56 5.53 o 2 6 2 624.81 632.11 12.36 o 3 6 2 848.18 859.34 13.76 o 4 6 2 11.60 16.37 1.81 o 5 6 2 18.80 26.45 2.26 o 6 6 2 43.91 50.77 3.03 o 7 6 2 140.18 144.49 4.21 o 8 6 2 227.04 224.75 7.26 o 9 6 2 0.10 2.05 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