#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016299.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_2016299_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Pruka\/la, Wies\/law' 'Marciniec, Bogdan' _publ_section_title ; Three 9-[(E)-2-(4-halogenophenyl)vinyl]-9H-carbazoles ; _journal_coeditor_code AV3120 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o754 _journal_page_last o757 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.605 _cell_angle_gamma 90.000 _cell_length_a 14.5152 _cell_length_b 5.6485 _cell_length_c 18.8260 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7309 _[local]_cod_data_source_file av3120IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' wp9_lt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.97 _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+1/2, -z+1/2' '-x, -y, -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 3187.18 2403.05 746.65 o 4 0 0 23796.29 24160.47 1340.41 o 6 0 0 8953.87 8977.94 171.98 o 8 0 0 5408.31 5467.94 45.31 o 10 0 0 54.21 45.35 16.51 o 12 0 0 8912.70 8984.25 122.24 o 14 0 0 309.98 258.40 40.83 o 1 1 0 2395.46 1832.61 34.40 o 2 1 0 29222.06 29586.45 171.83 o 3 1 0 11399.88 12220.66 101.41 o 4 1 0 50161.19 51725.06 245.24 o 5 1 0 3267.93 3505.19 42.35 o 6 1 0 934.78 964.87 24.20 o 7 1 0 638.79 703.89 13.42 o 8 1 0 7651.23 7532.22 104.98 o 9 1 0 75.92 77.86 11.86 o 10 1 0 6434.96 6443.76 104.05 o 11 1 0 87.08 99.23 14.44 o 12 1 0 229.34 226.23 16.65 o 13 1 0 629.24 616.31 20.98 o 14 1 0 528.86 499.84 25.82 o 15 1 0 0.28 -18.84 31.84 o 0 2 0 11553.35 11768.89 261.31 o 1 2 0 646.32 658.45 10.56 o 2 2 0 4315.70 4613.58 21.29 o 3 2 0 3892.86 4251.24 41.02 o 4 2 0 61.72 53.31 7.73 o 5 2 0 14.36 18.73 9.35 o 6 2 0 14330.81 14804.42 78.67 o 7 2 0 2593.77 2641.49 42.70 o 8 2 0 8978.99 9218.79 114.36 o 9 2 0 2322.25 2483.91 28.26 o 10 2 0 14.00 19.52 13.46 o 11 2 0 175.56 171.97 15.93 o 12 2 0 5371.01 5467.68 120.55 o 13 2 0 19.71 14.03 17.70 o 14 2 0 1760.22 1784.05 32.50 o 15 2 0 166.13 156.71 28.77 o 16 2 0 0.96 18.99 47.97 o 1 3 0 1654.83 1664.37 19.83 o 2 3 0 7007.29 7450.79 71.08 o 3 3 0 10.71 3.82 7.16 o 4 3 0 4163.47 4247.87 67.27 o 5 3 0 928.56 961.89 20.44 o 6 3 0 624.41 600.60 18.55 o 7 3 0 1519.28 1593.75 26.75 o 8 3 0 896.30 897.09 23.10 o 9 3 0 3.13 -3.77 15.81 o 10 3 0 5627.34 5586.94 45.85 o 11 3 0 2413.79 2380.93 38.13 o 12 3 0 2091.08 1892.62 32.46 o 13 3 0 1293.62 1220.03 29.79 o 14 3 0 1220.94 1226.97 31.76 o 15 3 0 229.42 218.63 38.45 o 16 3 0 1110.49 1056.83 50.07 o 17 3 0 565.05 494.10 58.63 o 0 4 0 3743.32 3865.36 42.54 o 1 4 0 587.21 602.38 14.98 o 2 4 0 2579.00 2576.48 27.99 o 3 4 0 2141.70 2167.23 30.37 o 4 4 0 332.06 314.33 17.85 o 5 4 0 417.82 404.18 20.34 o 6 4 0 4673.33 4720.18 87.94 o 7 4 0 603.32 563.36 28.15 o 8 4 0 813.67 828.14 31.22 o 9 4 0 2331.64 2387.08 46.82 o 10 4 0 121.66 129.90 26.37 o 11 4 0 142.84 140.46 33.66 o 12 4 0 507.22 489.88 26.21 o 13 4 0 302.32 298.38 26.64 o 14 4 0 1329.37 1267.75 41.65 o 15 4 0 1286.80 1179.12 46.47 o 16 4 0 258.22 175.02 56.00 o 1 5 0 770.62 768.09 24.81 o 2 5 0 3955.55 3884.12 43.33 o 3 5 0 1.56 -7.12 17.76 o 4 5 0 390.15 383.69 22.26 o 5 5 0 2090.22 2106.58 36.81 o 6 5 0 101.87 110.59 21.53 o 7 5 0 1345.95 1313.00 40.00 o 8 5 0 126.56 102.59 29.71 o 9 5 0 65.90 24.14 30.79 o 10 5 0 2664.27 2588.57 57.15 o 11 5 0 839.83 852.18 50.73 o 12 5 0 53.15 77.69 32.59 o 13 5 0 242.84 290.85 48.28 o 14 5 0 441.81 573.15 93.99 o 0 6 0 833.43 838.98 55.28 o 1 6 0 200.35 187.75 30.99 o 2 6 0 7.58 6.64 24.13 o 3 6 0 1199.44 1155.19 35.10 o 4 6 0 84.90 60.67 25.45 o 5 6 0 95.00 104.99 27.65 o 6 6 0 563.72 561.61 33.02 o 7 6 0 126.58 107.25 33.21 o 8 6 0 582.80 588.38 39.99 o 9 6 0 704.18 711.48 40.51 o 10 6 0 5.72 -13.27 36.11 o 11 6 0 496.33 521.23 56.48 o 1 7 0 510.37 475.15 41.73 o 2 7 0 12.92 18.36 37.24 o 3 7 0 148.84 74.02 40.03 o 4 7 0 184.04 145.09 42.17 o 5 7 0 285.62 294.95 36.63 o 6 7 0 1.68 -10.67 39.45 o 7 7 0 618.80 606.64 57.94 o -15 0 1 1933.23 2087.83 74.33 o -13 0 1 4953.66 5101.26 99.31 o -11 0 1 1005.21 1095.51 28.04 o -9 0 1 3028.48 2991.49 37.11 o -7 0 1 7621.13 7581.20 338.51 o -5 0 1 102.92 101.18 9.54 o -3 0 1 3331.16 3197.74 49.68 o 3 0 1 1161.86 1313.38 15.05 o 5 0 1 7399.33 7224.15 41.17 o 7 0 1 1366.76 1427.37 54.37 o 9 0 1 1141.75 1181.62 34.77 o 11 0 1 4339.35 4508.62 112.02 o 13 0 1 202.93 187.18 39.90 o -16 1 1 8.78 -14.71 56.16 o -15 1 1 2292.41 2213.68 75.23 o -14 1 1 23.17 18.62 17.80 o -13 1 1 1096.30 1094.03 24.47 o -12 1 1 241.37 253.94 16.69 o -11 1 1 3984.84 3941.77 100.78 o -10 1 1 0.16 11.18 12.18 o -9 1 1 1457.40 1433.05 41.27 o -8 1 1 164.77 157.38 7.84 o -7 1 1 1242.06 1442.72 16.48 o -6 1 1 4.13 5.26 4.71 o -5 1 1 1424.75 1199.30 27.92 o -4 1 1 975.24 1039.90 15.60 o -3 1 1 20689.82 21193.10 217.04 o -2 1 1 2150.23 2425.69 32.28 o -1 1 1 448.86 382.55 19.21 o 0 1 1 96.38 93.62 9.15 o 1 1 1 686.94 575.23 8.90 o 2 1 1 14308.43 14921.80 86.43 o 3 1 1 220.92 178.45 7.19 o 4 1 1 60.95 63.80 7.30 o 5 1 1 505.07 537.64 9.33 o 6 1 1 4172.33 4439.79 54.51 o 7 1 1 1260.53 1108.32 14.80 o 8 1 1 249.75 282.40 8.99 o 9 1 1 4490.03 4416.88 72.20 o 10 1 1 301.65 321.99 15.23 o 11 1 1 561.17 584.02 18.63 o 12 1 1 390.42 396.65 17.96 o 13 1 1 914.37 927.51 23.16 o 14 1 1 18.79 3.19 29.41 o 15 1 1 863.15 854.55 53.48 o 16 1 1 12.23 -8.62 48.06 o -16 2 1 415.37 405.64 48.95 o -15 2 1 309.81 342.15 23.82 o -14 2 1 12.55 22.34 19.47 o -13 2 1 1483.84 1555.77 44.92 o -12 2 1 454.18 445.68 20.18 o -11 2 1 334.64 325.85 17.73 o -10 2 1 208.10 201.30 15.43 o -9 2 1 168.25 124.31 13.25 o -8 2 1 439.85 426.37 15.23 o -7 2 1 7935.31 7955.69 139.17 o -6 2 1 1258.29 1365.65 20.28 o -5 2 1 6299.89 6926.52 127.20 o -4 2 1 1999.39 2292.73 25.14 o -3 2 1 846.42 784.53 8.84 o -2 2 1 673.44 790.13 9.92 o -1 2 1 7287.79 7321.17 48.33 o 0 2 1 1178.04 1182.60 13.92 o 1 2 1 2414.97 2405.48 39.73 o 2 2 1 2338.66 2401.58 23.28 o 3 2 1 442.46 389.70 9.71 o 4 2 1 53.14 74.16 9.20 o 5 2 1 2078.27 1884.15 22.31 o 6 2 1 803.47 871.92 19.52 o 7 2 1 15.45 18.75 11.15 o 8 2 1 1276.86 1404.97 21.65 o 9 2 1 341.16 314.55 15.14 o 10 2 1 580.13 577.12 18.48 o 11 2 1 1471.87 1441.65 27.08 o 12 2 1 101.37 108.84 16.76 o 13 2 1 1538.99 1538.81 29.25 o 14 2 1 100.11 96.76 25.59 o 15 2 1 4.86 -1.32 29.75 o 16 2 1 89.40 108.84 51.01 o 17 2 1 1276.63 1240.85 70.33 o -17 3 1 175.02 210.02 62.56 o -16 3 1 143.85 147.87 34.88 o -15 3 1 779.65 822.19 38.73 o -14 3 1 8.53 21.24 22.60 o -13 3 1 34.75 28.52 20.29 o -12 3 1 317.45 314.09 21.15 o -11 3 1 980.89 1062.06 25.62 o -10 3 1 303.41 285.18 18.40 o -9 3 1 4580.03 4657.66 45.02 o -8 3 1 663.16 656.56 25.57 o -7 3 1 194.54 187.12 15.46 o -6 3 1 372.87 358.99 16.40 o -5 3 1 3268.27 3351.60 32.68 o -4 3 1 1393.61 1408.40 21.05 o -3 3 1 2967.42 3106.57 23.32 o -2 3 1 1019.77 1027.52 14.53 o -1 3 1 2.92 10.04 5.16 o 0 3 1 1085.05 1082.74 15.95 o 1 3 1 479.33 350.80 10.16 o 2 3 1 323.05 360.44 10.44 o 3 3 1 4844.50 4946.45 57.28 o 4 3 1 2775.98 2804.23 20.86 o 5 3 1 5.53 17.73 12.36 o 6 3 1 672.77 670.35 23.99 o 7 3 1 1955.20 2063.44 39.00 o 8 3 1 47.05 47.83 14.83 o 9 3 1 1120.23 1142.23 26.24 o 10 3 1 446.61 397.35 19.54 o 11 3 1 97.57 79.77 18.10 o 12 3 1 43.94 36.99 19.69 o 13 3 1 407.40 437.57 24.34 o 14 3 1 194.10 135.02 31.76 o 15 3 1 1081.66 1209.16 65.08 o 16 3 1 53.58 52.95 36.07 o 17 3 1 85.40 68.55 37.63 o -16 4 1 88.25 115.68 41.97 o -15 4 1 766.78 811.33 42.74 o -14 4 1 245.80 205.92 27.98 o -13 4 1 2654.55 2561.87 51.10 o -12 4 1 10.45 19.38 22.60 o -11 4 1 2.05 11.95 19.96 o -10 4 1 1765.30 1702.78 35.10 o -9 4 1 343.63 397.89 27.66 o -8 4 1 5.09 -7.95 22.86 o -7 4 1 727.08 680.30 29.32 o -6 4 1 1166.18 1177.09 26.66 o -5 4 1 661.42 672.35 21.93 o -4 4 1 591.68 538.78 20.99 o -3 4 1 1610.60 1561.32 49.51 o -2 4 1 27.73 20.82 10.19 o -1 4 1 2150.13 2005.27 30.15 o 0 4 1 1407.61 1392.67 19.81 o 1 4 1 94.83 65.64 10.89 o 2 4 1 1916.45 1966.54 24.87 o 3 4 1 166.26 157.28 15.89 o 4 4 1 112.44 131.81 16.20 o 5 4 1 1960.56 2009.02 32.15 o 6 4 1 161.75 182.65 21.86 o 7 4 1 2777.33 2678.69 45.84 o 8 4 1 410.93 432.67 51.48 o 9 4 1 249.05 260.08 27.85 o 10 4 1 158.78 126.35 27.05 o 11 4 1 1102.45 1080.54 41.84 o 12 4 1 11.47 40.40 28.18 o 13 4 1 27.00 5.36 30.06 o 14 4 1 13.79 28.21 36.65 o 15 4 1 79.92 40.88 36.76 o 16 4 1 12.67 30.39 52.63 o -14 5 1 217.16 189.98 51.24 o -13 5 1 22.85 15.79 32.15 o -12 5 1 685.15 706.94 37.08 o -11 5 1 709.66 801.10 40.66 o -10 5 1 494.60 532.99 37.71 o -9 5 1 336.16 373.62 34.15 o -8 5 1 739.21 748.28 37.79 o -7 5 1 136.31 116.47 22.95 o -6 5 1 471.70 486.34 28.78 o -5 5 1 515.48 513.93 23.78 o -4 5 1 109.28 107.18 19.53 o -3 5 1 796.71 764.77 25.31 o -2 5 1 451.53 475.43 22.39 o -1 5 1 73.94 63.61 14.31 o 0 5 1 1677.44 1752.54 29.30 o 1 5 1 1995.18 2015.93 38.63 o 2 5 1 22.03 17.48 18.66 o 3 5 1 937.11 876.49 26.44 o 4 5 1 312.51 360.70 22.47 o 5 5 1 22.88 12.76 19.77 o 6 5 1 811.51 872.08 29.66 o 7 5 1 371.71 390.37 31.32 o 8 5 1 15.37 6.75 29.70 o 9 5 1 999.59 1003.29 41.35 o 10 5 1 604.40 634.24 38.69 o 11 5 1 2.26 18.63 33.03 o 12 5 1 509.06 511.35 34.62 o 13 5 1 51.06 83.63 33.26 o -11 6 1 3.62 -22.72 35.96 o -10 6 1 476.79 518.53 39.92 o -9 6 1 48.72 43.14 33.47 o -8 6 1 259.55 246.42 36.61 o -7 6 1 393.14 397.80 58.92 o -6 6 1 426.75 461.03 31.83 o -5 6 1 291.92 282.95 28.71 o -4 6 1 1125.96 1096.97 34.20 o -3 6 1 392.61 362.86 27.68 o -2 6 1 144.93 113.30 24.84 o -1 6 1 1801.01 1763.84 48.27 o 0 6 1 11.24 -4.08 29.75 o 1 6 1 6.78 13.05 27.91 o 2 6 1 1102.76 1094.66 33.22 o 3 6 1 61.04 47.21 25.05 o 4 6 1 672.01 604.67 31.24 o 5 6 1 288.29 312.90 30.13 o 6 6 1 473.43 443.94 34.19 o 7 6 1 237.84 237.69 34.79 o 8 6 1 495.11 540.57 38.81 o 9 6 1 16.17 16.50 35.98 o 10 6 1 72.28 83.61 37.91 o -7 7 1 32.26 41.76 57.02 o -6 7 1 910.74 937.23 45.86 o -5 7 1 366.64 326.39 54.38 o -4 7 1 55.41 34.25 40.95 o -3 7 1 214.88 170.67 45.96 o -2 7 1 926.40 916.48 50.53 o -1 7 1 0.44 21.35 37.88 o 0 7 1 772.96 718.62 45.42 o 1 7 1 135.41 135.49 48.89 o 2 7 1 108.96 69.87 42.95 o 3 7 1 203.48 164.11 40.33 o 4 7 1 293.98 293.49 36.91 o 5 7 1 82.76 65.37 34.46 o 6 7 1 365.58 341.12 42.38 o 7 7 1 106.29 111.30 52.49 o -16 0 2 1961.85 2102.29 78.53 o -14 0 2 210.09 181.03 43.18 o -12 0 2 31.38 19.41 19.01 o -10 0 2 3421.54 3328.95 41.40 o -8 0 2 3611.50 3658.84 177.68 o -6 0 2 28.85 68.98 27.94 o -4 0 2 9477.82 8787.51 90.45 o -2 0 2 4564.40 1640.75 872.55 o 2 0 2 12800.74 12756.17 260.99 o 4 0 2 13485.26 13354.05 541.79 o 6 0 2 2030.08 2192.49 118.10 o 8 0 2 2201.61 2178.72 124.76 o 10 0 2 5969.69 6030.38 258.78 o 12 0 2 1042.03 1104.79 49.00 o -17 1 2 65.61 60.58 58.38 o -16 1 2 21.54 38.98 33.96 o -15 1 2 227.02 209.21 33.52 o -14 1 2 1190.55 1179.12 42.10 o -13 1 2 2.72 9.45 16.26 o -12 1 2 1642.37 1622.43 46.05 o -11 1 2 68.00 72.41 14.23 o -10 1 2 657.94 617.87 17.41 o -9 1 2 19.78 12.82 8.18 o -8 1 2 1850.02 1826.41 16.51 o -7 1 2 1945.11 2153.13 43.89 o -6 1 2 8974.37 8891.92 44.33 o -5 1 2 733.83 768.26 28.72 o -4 1 2 532.88 503.33 22.74 o -3 1 2 10048.38 10603.69 47.38 o -2 1 2 9902.21 10321.16 51.03 o -1 1 2 117.03 136.69 3.63 o 0 1 2 9037.73 8711.94 77.48 o 1 1 2 854.16 830.02 10.92 o 2 1 2 7100.78 7091.98 45.37 o 3 1 2 14.64 20.13 4.28 o 4 1 2 572.71 606.06 9.39 o 5 1 2 353.11 330.52 7.60 o 6 1 2 11615.13 11696.43 49.34 o 7 1 2 681.57 785.57 14.83 o 8 1 2 7061.61 7056.45 72.52 o 9 1 2 51.38 26.86 13.53 o 10 1 2 362.11 357.86 17.87 o 11 1 2 0.54 -5.17 15.69 o 12 1 2 1710.29 1716.61 26.92 o 13 1 2 6.77 19.18 26.52 o 14 1 2 1623.77 1551.15 58.72 o 15 1 2 598.14 560.64 51.60 o 16 1 2 17.15 -5.68 49.84 o -17 2 2 5.85 7.15 71.77 o -16 2 2 1476.82 1612.04 53.38 o -15 2 2 12.45 11.59 20.81 o -14 2 2 925.49 933.00 28.01 o -13 2 2 104.56 111.66 19.56 o -12 2 2 302.84 289.85 18.99 o -11 2 2 432.02 445.37 18.70 o -10 2 2 2183.66 2138.27 27.93 o -9 2 2 39.83 36.49 12.40 o -8 2 2 1796.23 1767.64 37.76 o -7 2 2 1149.26 1182.60 18.84 o -6 2 2 90.23 98.50 10.60 o -5 2 2 996.99 1042.90 30.50 o -4 2 2 11182.37 11490.10 116.43 o -3 2 2 388.80 456.90 6.06 o -2 2 2 7636.52 7413.06 25.79 o -1 2 2 29.23 28.34 4.76 o 0 2 2 1404.11 1561.12 16.25 o 1 2 2 1688.31 1768.54 18.58 o 2 2 2 5498.22 5514.06 68.92 o 3 2 2 159.08 184.09 10.59 o 4 2 2 14900.41 15434.85 91.56 o 5 2 2 76.74 65.12 6.01 o 6 2 2 733.09 754.11 17.55 o 7 2 2 848.29 900.88 19.22 o 8 2 2 5357.34 5468.76 42.98 o 9 2 2 0.58 1.99 12.74 o 10 2 2 2758.60 2699.20 31.22 o 11 2 2 1229.07 1251.25 24.96 o 12 2 2 169.39 146.92 17.44 o 13 2 2 984.88 984.87 35.91 o 14 2 2 1128.12 1121.60 62.80 o 15 2 2 238.28 215.51 32.35 o 16 2 2 683.52 728.00 63.84 o 17 2 2 210.35 153.37 55.71 o -17 3 2 166.10 114.28 48.73 o -16 3 2 184.05 176.66 29.56 o -15 3 2 600.92 608.91 29.36 o -14 3 2 1067.59 1052.00 30.60 o -13 3 2 4.20 2.33 19.74 o -12 3 2 1148.18 1219.32 28.22 o -11 3 2 984.59 946.73 25.06 o -10 3 2 431.54 402.49 19.61 o -9 3 2 413.44 403.83 18.57 o -8 3 2 1907.92 1883.52 60.54 o -7 3 2 401.35 401.98 17.51 o -6 3 2 4223.28 4212.86 67.23 o -5 3 2 13.30 8.66 9.73 o -4 3 2 2406.33 2457.05 20.14 o -3 3 2 179.15 157.15 8.78 o -2 3 2 2467.38 2573.39 45.75 o -1 3 2 598.47 587.12 9.70 o 0 3 2 5753.65 5705.38 44.97 o 1 3 2 2.82 4.92 7.56 o 2 3 2 6071.24 6396.06 65.96 o 3 3 2 553.94 520.65 11.34 o 4 3 2 2327.26 2387.11 34.14 o 5 3 2 1344.54 1401.10 29.56 o 6 3 2 4022.46 4071.95 48.05 o 7 3 2 473.50 471.27 23.86 o 8 3 2 525.59 514.51 31.98 o 9 3 2 1812.44 1832.65 50.97 o 10 3 2 88.94 67.46 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