#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:32:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225353.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_2225353_Fobs loop_ _publ_author_name 'Xu, Guo-Yi' 'Geng, Wen-Qian' 'Zhou, Hong-Ping' _publ_section_title ; 9-Ethyl-3,6-bis(5-iodo-2-thienyl)-9H-carbazole ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o571 _journal_volume 66 _journal_year 2010 _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 107.313 _cell_angle_gamma 90.000 _cell_length_a 10.6370 _cell_length_b 7.8140 _cell_length_c 26.6870 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file rk2188Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1203 in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.68 _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 0 807.48 779.12 20.91 o 2 0 0 138894.11 126712.51 2721.49 o 3 0 0 28684.53 29420.19 352.43 o 4 0 0 26870.51 26138.57 261.92 o 5 0 0 33766.24 35083.78 350.32 o 6 0 0 15642.27 15774.84 167.79 o 7 0 0 9310.91 8947.48 104.66 o 8 0 0 150.52 137.89 10.77 o 9 0 0 4188.63 4151.87 80.61 o 10 0 0 660.01 579.96 31.28 o 11 0 0 85.81 149.66 20.55 o 12 0 0 94.04 159.45 36.76 o 1 1 0 5254.53 5035.78 59.11 o 2 1 0 6.82 4.71 3.42 o 3 1 0 3149.93 2956.04 31.83 o 4 1 0 667.08 504.45 10.71 o 5 1 0 2001.45 2141.55 24.54 o 6 1 0 257.07 214.99 9.63 o 7 1 0 305.69 335.84 10.08 o 8 1 0 181.32 207.64 9.71 o 9 1 0 19.91 14.56 6.15 o 10 1 0 244.38 229.68 15.89 o 11 1 0 1.16 7.30 10.39 o 12 1 0 0.10 -15.94 13.46 o 0 2 0 78224.34 74516.89 890.36 o 1 2 0 5164.64 5257.97 43.10 o 2 2 0 75875.26 75122.80 807.46 o 3 2 0 12040.28 12111.43 120.58 o 4 2 0 28661.10 28564.73 263.16 o 5 2 0 7583.88 7507.86 80.93 o 6 2 0 6396.80 6262.79 71.92 o 7 2 0 9921.70 9506.11 92.96 o 8 2 0 1014.13 1041.80 21.88 o 9 2 0 3921.14 3947.23 51.31 o 10 2 0 173.90 219.21 16.19 o 11 2 0 16.81 26.95 12.68 o 1 3 0 20150.98 20062.31 145.29 o 2 3 0 897.03 841.50 14.77 o 3 3 0 24152.90 23642.09 220.15 o 4 3 0 9487.01 9225.36 96.75 o 5 3 0 6984.88 7209.43 80.68 o 6 3 0 5340.96 5121.78 63.75 o 7 3 0 10.42 18.54 7.19 o 8 3 0 1029.03 1017.20 25.15 o 9 3 0 0.79 7.49 9.12 o 10 3 0 118.22 136.61 17.81 o 11 3 0 15.86 21.75 11.90 o 0 4 0 25348.13 25276.19 379.53 o 1 4 0 64.08 62.32 4.28 o 2 4 0 8937.17 8585.85 63.83 o 3 4 0 5115.66 5597.00 53.16 o 4 4 0 3063.26 2842.73 41.16 o 5 4 0 1450.62 1395.46 27.59 o 6 4 0 1683.28 1689.59 47.51 o 7 4 0 642.80 666.88 24.43 o 8 4 0 177.46 162.82 17.98 o 9 4 0 667.99 710.10 32.32 o 10 4 0 138.90 100.19 22.92 o 1 5 0 14419.30 14719.16 106.56 o 2 5 0 275.28 251.91 8.57 o 3 5 0 12431.36 12277.25 105.21 o 4 5 0 2061.82 2062.75 33.90 o 5 5 0 2801.15 2801.88 51.72 o 6 5 0 2315.57 2327.03 47.87 o 7 5 0 2.73 18.53 10.03 o 8 5 0 422.21 402.09 34.24 o 9 5 0 37.15 47.07 30.29 o 10 5 0 261.53 266.89 32.60 o 0 6 0 1058.92 957.31 20.34 o 1 6 0 36.92 36.60 5.19 o 2 6 0 1113.42 995.24 19.89 o 3 6 0 157.35 162.40 12.70 o 4 6 0 263.82 234.55 13.89 o 5 6 0 54.99 31.92 9.97 o 6 6 0 22.55 21.19 14.69 o 7 6 0 320.11 332.57 32.78 o 8 6 0 10.98 3.93 16.19 o 9 6 0 17.86 18.11 17.87 o 1 7 0 3106.78 3096.31 33.92 o 2 7 0 41.21 57.50 7.28 o 3 7 0 2991.14 3135.61 49.54 o 4 7 0 1196.83 1151.20 33.02 o 5 7 0 511.75 590.95 39.17 o 6 7 0 832.86 951.52 86.51 o 7 7 0 35.26 107.87 33.78 o 0 8 0 152.32 80.50 15.36 o 1 8 0 131.24 134.17 13.83 o 2 8 0 4.77 21.80 8.37 o 3 8 0 6.26 3.93 11.91 o 4 8 0 7.67 9.86 13.35 o 5 8 0 123.10 83.35 20.87 o 6 8 0 7.67 20.97 17.79 o 1 9 0 483.86 530.55 98.42 o 2 9 0 26.16 31.12 17.56 o 3 9 0 434.89 480.09 25.29 o -12 1 1 997.94 983.50 68.70 o -11 1 1 1542.98 1375.56 40.79 o -10 1 1 3315.27 3222.85 49.50 o -9 1 1 4144.44 4061.10 50.97 o -8 1 1 3630.56 3488.52 44.67 o -7 1 1 12905.46 12502.11 98.12 o -6 1 1 40.12 50.11 4.58 o -5 1 1 4179.45 3839.37 37.44 o -4 1 1 3396.06 3808.66 43.38 o -3 1 1 1504.32 1829.28 29.68 o -2 1 1 417.91 457.03 9.39 o -1 1 1 527.43 439.18 8.33 o 0 1 1 7158.83 6922.93 68.72 o 1 1 1 6060.38 7002.85 79.34 o 2 1 1 14158.51 14186.94 134.69 o 3 1 1 12050.23 13294.55 116.40 o 4 1 1 37515.33 38025.03 312.18 o 5 1 1 772.94 917.96 18.13 o 6 1 1 36085.94 35161.18 250.85 o 7 1 1 2472.75 2378.03 27.86 o 8 1 1 13592.32 13243.66 114.68 o 9 1 1 551.49 571.62 16.00 o 10 1 1 2930.94 3106.65 62.72 o 11 1 1 1281.90 1414.09 54.03 o -11 2 1 413.68 407.13 29.88 o -10 2 1 1181.10 1095.76 32.51 o -9 2 1 57.79 69.62 8.56 o -8 2 1 727.44 702.59 27.22 o -7 2 1 107.99 121.43 9.50 o -6 2 1 1698.10 1770.67 30.29 o -5 2 1 3.35 3.28 3.82 o -4 2 1 3380.33 3352.25 41.16 o -3 2 1 363.23 591.17 13.38 o -2 2 1 4.93 7.50 2.47 o -1 2 1 3322.27 3448.36 31.79 o 0 2 1 17440.09 17702.00 167.88 o 1 2 1 7263.12 7100.53 65.76 o 2 2 1 2549.27 2791.30 30.67 o 3 2 1 3010.01 2957.05 36.82 o 4 2 1 4202.98 4627.17 53.79 o 5 2 1 4795.40 4612.69 55.52 o 6 2 1 402.36 407.37 14.33 o 7 2 1 4228.44 3884.41 47.41 o 8 2 1 31.04 27.36 6.78 o 9 2 1 1461.22 1494.67 31.30 o 10 2 1 243.09 227.79 16.70 o 11 2 1 104.71 136.26 18.24 o -11 3 1 427.84 419.38 27.15 o -10 3 1 565.26 570.05 28.88 o -9 3 1 1209.28 1125.15 31.18 o -8 3 1 79.63 93.12 15.69 o -7 3 1 6703.44 6432.19 77.13 o -6 3 1 128.53 124.91 9.33 o -5 3 1 283.24 302.78 18.47 o -4 3 1 143.18 114.31 8.91 o -3 3 1 3024.29 3236.94 48.31 o -2 3 1 81.30 59.23 4.25 o -1 3 1 1870.85 2468.11 24.39 o 0 3 1 4804.70 5328.78 41.22 o 1 3 1 3611.42 3807.38 36.40 o 2 3 1 6065.96 6550.37 68.89 o 3 3 1 2945.53 3122.69 36.33 o 4 3 1 23480.33 23592.80 223.35 o 5 3 1 1.22 20.42 5.78 o 6 3 1 15759.74 15960.43 160.89 o 7 3 1 2501.67 2624.78 42.09 o 8 3 1 3064.29 3132.69 43.62 o 9 3 1 1116.82 1209.62 37.29 o 10 3 1 779.68 704.88 31.14 o 11 3 1 660.23 633.48 41.25 o -11 4 1 592.96 549.66 41.08 o -10 4 1 1246.52 1341.59 62.25 o -9 4 1 1.64 -1.98 18.25 o -8 4 1 1074.04 1032.92 31.32 o -7 4 1 114.14 140.92 16.34 o -6 4 1 1244.05 1153.87 30.29 o -5 4 1 40.10 67.54 7.64 o -4 4 1 740.36 689.47 16.14 o -3 4 1 171.16 151.85 9.37 o -2 4 1 190.54 216.91 6.37 o -1 4 1 1032.25 1106.98 15.39 o 0 4 1 1165.66 1189.16 16.02 o 1 4 1 422.32 408.72 9.69 o 2 4 1 354.53 233.16 6.54 o 3 4 1 7513.35 7315.12 66.25 o 4 4 1 60.79 71.33 7.59 o 5 4 1 3825.76 3861.06 53.12 o 6 4 1 56.33 68.57 11.36 o 7 4 1 3312.33 3251.74 50.19 o 8 4 1 320.33 301.35 27.35 o 9 4 1 3292.94 3110.74 124.79 o 10 4 1 824.40 835.61 46.41 o -10 5 1 70.96 55.14 35.17 o -9 5 1 11.70 25.42 18.10 o -8 5 1 10.14 2.01 14.08 o -7 5 1 376.46 390.75 24.77 o -6 5 1 156.88 169.06 14.73 o -5 5 1 0.46 10.73 10.17 o -4 5 1 25.42 23.08 6.48 o -3 5 1 424.45 437.14 12.56 o -2 5 1 8.31 6.02 3.66 o -1 5 1 83.56 67.30 5.44 o 0 5 1 575.61 530.73 10.74 o 1 5 1 344.29 361.73 9.01 o 2 5 1 1024.53 977.70 18.08 o 3 5 1 291.33 293.05 10.85 o 4 5 1 3822.20 3616.12 46.26 o 5 5 1 11.65 20.37 7.56 o 6 5 1 2291.42 2206.06 46.69 o 7 5 1 388.64 370.44 24.64 o 8 5 1 972.48 959.88 47.44 o 9 5 1 457.75 466.95 37.62 o 10 5 1 16.18 55.13 21.20 o -9 6 1 25.88 24.23 18.23 o -8 6 1 811.98 738.26 50.70 o -7 6 1 20.12 4.37 15.79 o -6 6 1 333.90 314.97 30.17 o -5 6 1 23.44 24.40 9.41 o -4 6 1 484.69 405.78 17.28 o -3 6 1 388.09 424.42 17.01 o -2 6 1 0.18 6.16 4.99 o -1 6 1 17.54 13.15 4.82 o 0 6 1 970.54 957.93 14.37 o 1 6 1 3877.03 4049.93 40.09 o 2 6 1 132.04 125.09 8.06 o 3 6 1 3396.57 3575.04 47.55 o 4 6 1 256.93 279.53 15.14 o 5 6 1 1504.51 1525.52 38.96 o 6 6 1 46.04 18.36 15.01 o 7 6 1 1589.27 1688.59 64.11 o 8 6 1 321.90 354.03 34.55 o 9 6 1 537.63 640.74 85.05 o -8 7 1 17.69 24.42 19.25 o -7 7 1 1.79 26.41 19.04 o -6 7 1 36.50 27.14 18.32 o -5 7 1 19.17 41.18 19.81 o -4 7 1 1.23 19.29 11.95 o -3 7 1 90.79 103.88 11.43 o -2 7 1 87.18 70.76 9.00 o -1 7 1 23.96 10.09 5.33 o 0 7 1 2.41 -1.22 4.72 o 1 7 1 61.11 52.32 6.92 o 2 7 1 37.35 21.27 6.47 o 3 7 1 3.42 10.80 7.66 o 4 7 1 125.15 100.72 12.90 o 5 7 1 39.60 29.87 13.29 o 6 7 1 43.88 55.45 22.51 o 7 7 1 32.34 32.85 13.88 o -6 8 1 10.00 10.35 13.70 o -5 8 1 16.82 13.65 13.03 o -4 8 1 104.95 121.07 15.67 o -3 8 1 25.44 11.93 9.38 o -2 8 1 7.83 18.08 8.88 o -1 8 1 81.20 95.59 12.59 o 0 8 1 552.58 558.61 22.61 o 1 8 1 251.96 266.37 15.87 o 2 8 1 85.32 114.81 14.54 o 3 8 1 793.43 835.64 33.75 o 4 8 1 44.32 51.16 14.71 o 5 8 1 582.38 636.60 32.78 o 6 8 1 0.51 14.45 13.57 o -3 9 1 10.24 27.06 11.71 o -2 9 1 53.95 62.44 20.01 o -1 9 1 1.39 -11.98 11.48 o 0 9 1 10.66 -13.29 9.30 o 1 9 1 4.91 11.15 24.84 o 2 9 1 0.21 7.22 23.32 o -12 0 2 556.96 492.94 51.21 o -11 0 2 1244.43 1136.46 67.81 o -10 0 2 6736.97 6566.85 265.93 o -9 0 2 276.00 265.37 14.31 o -8 0 2 12321.17 11762.69 134.03 o -7 0 2 6648.42 6317.76 78.06 o -6 0 2 16010.86 15203.56 161.49 o -5 0 2 23690.36 23800.64 241.29 o -4 0 2 29924.43 30215.78 300.01 o -3 0 2 106929.98 109278.86 1830.40 o -2 0 2 46178.84 47891.01 730.05 o -1 0 2 45238.24 42129.63 659.42 o 0 0 2 641.15 546.43 16.86 o 1 0 2 2476.27 2299.63 42.12 o 2 0 2 1179.63 1233.10 29.08 o 3 0 2 33631.32 34397.11 340.13 o 4 0 2 236.63 204.27 10.35 o 5 0 2 1226.91 811.74 18.31 o 6 0 2 2885.65 2535.63 39.45 o 7 0 2 396.29 415.85 19.44 o 8 0 2 790.13 830.98 23.10 o 9 0 2 923.39 837.39 29.92 o 10 0 2 492.08 578.21 34.29 o 11 0 2 95.84 45.57 16.07 o -12 1 2 0.19 -8.87 15.91 o -11 1 2 57.72 70.00 13.77 o -10 1 2 196.17 244.18 14.44 o -9 1 2 43.91 36.53 7.18 o -8 1 2 422.32 397.29 13.40 o -7 1 2 785.99 718.34 14.76 o -6 1 2 6.96 24.27 3.94 o -5 1 2 5435.40 5895.03 57.08 o -4 1 2 1919.23 1850.14 25.00 o -3 1 2 259.28 246.75 7.86 o -2 1 2 8605.47 8992.59 80.20 o -1 1 2 7705.90 8283.96 130.63 o 0 1 2 2742.52 3017.33 32.18 o 1 1 2 1196.00 1671.23 23.37 o 2 1 2 2446.38 2937.52 31.30 o 3 1 2 33.84 41.79 5.44 o 4 1 2 2224.18 2391.43 26.26 o 5 1 2 39.73 80.27 4.87 o 6 1 2 86.17 90.73 6.02 o 7 1 2 1.86 1.76 5.40 o 8 1 2 123.28 159.35 15.22 o 9 1 2 40.18 26.84 6.92 o 10 1 2 0.00 22.33 9.57 o 11 1 2 1.39 11.00 10.93 o -12 2 2 530.68 661.59 41.00 o -11 2 2 331.23 296.19 23.06 o -10 2 2 6706.45 6582.52 93.54 o -9 2 2 0.96 9.08 6.03 o -8 2 2 6466.19 6293.21 68.08 o -7 2 2 3706.86 3638.19 48.61 o -6 2 2 18215.36 17397.40 151.38 o -5 2 2 12181.33 11792.57 117.43 o -4 2 2 31114.92 31819.60 386.53 o -3 2 2 33290.46 32318.49 299.46 o -2 2 2 12446.66 13382.56 128.31 o -1 2 2 101745.62 93386.38 720.66 o 0 2 2 2112.64 2424.65 22.23 o 1 2 2 45195.51 44858.23 417.63 o 2 2 2 3874.02 4268.80 43.30 o 3 2 2 3106.11 2614.67 58.92 o 4 2 2 830.22 708.72 14.38 o 5 2 2 1719.39 1377.21 22.29 o 6 2 2 1856.88 1857.51 25.62 o 7 2 2 154.94 117.28 8.79 o 8 2 2 399.61 413.20 14.73 o 9 2 2 598.01 626.31 20.85 o 10 2 2 1452.46 1377.31 43.89 o 11 2 2 2.18 0.48 11.21 o -11 3 2 252.67 305.73 29.01 o -10 3 2 0.21 3.55 11.30 o -9 3 2 929.13 955.16 32.20 o -8 3 2 40.49 44.39 13.77 o -7 3 2 5541.56 5457.96 67.43 o -6 3 2 1345.53 1232.61 24.39 o -5 3 2 5297.67 4912.99 58.62 o -4 3 2 5885.56 5307.34 60.61 o -3 3 2 2291.72 2219.84 28.71 o -2 3 2 7052.22 6637.90 50.66 o -1 3 2 5314.50 5926.08 48.16 o 0 3 2 15987.24 15048.56 99.84 o 1 3 2 14.67 36.32 3.64 o 2 3 2 10287.13 10143.21 83.92 o 3 3 2 451.10 378.19 12.47 o 4 3 2 1971.11 1997.86 31.77 o 5 3 2 114.82 70.75 8.88 o 6 3 2 316.22 313.95 14.02 o 7 3 2 661.10 717.55 26.33 o 8 3 2 486.94 432.59 18.43 o 9 3 2 2.76 20.38 8.59 o 10 3 2 26.02 15.86 15.81 o 11 3 2 51.40 36.23 17.85 o -11 4 2 105.84 117.91 43.85 o -10 4 2 1491.16 1664.87 48.67 o -9 4 2 144.73 163.30 44.30 o -8 4 2 3427.29 3527.59 62.68 o -7 4 2 1371.46 1422.80 35.06 o -6 4 2 3353.62 3250.05 55.09 o -5 4 2 4430.89 4147.35 54.03 o -4 4 2 3707.03 3557.70 42.64 o -3 4 2 22654.79 23030.89 166.69 o -2 4 2 1266.91 1224.25 16.27 o -1 4 2 16863.43 17298.61 120.55 o 0 4 2 434.25 433.65 9.21 o 1 4 2 7985.77 7929.90 60.52 o 2 4 2 287.61 253.32 9.66 o 3 4 2 120.36 64.93 5.62 o 4 4 2 459.66 451.86 17.68 o 5 4 2 115.41 135.35 10.46 o 6 4 2 952.51 986.27 24.96 o 7 4 2 0.56 6.70 7.65 o 8 4 2 168.65 142.40 17.02 o 9 4 2 156.12 171.94 38.09 o 10 4 2 382.58 398.42 35.13 o -10 5 2 3.67 16.27 20.53 o -9 5 2 793.77 904.33 65.59 o -8 5 2 331.45 338.56 32.03 o -7 5 2 4278.90 4350.84 84.56 o -6 5 2 6417.08 6645.30 94.94 o -5 5 2 4392.01 4164.20 66.23 o -4 5 2 10893.31 10585.05 114.67 o -3 5 2 286.38 245.31 9.66 o -2 5 2 11269.61 11195.44 83.15 o -1 5 2 130.54 135.10 7.90 o 0 5 2 9991.52 9489.15 69.80 o 1 5 2 20.89 25.65 3.96 o 2 5 2 7010.23 6660.57 59.07 o 3 5 2 1010.50 921.06 18.06 o 4 5 2 157.70 143.72 9.69 o 5 5 2 457.79 426.94 17.51 o 6 5 2 156.06 164.03 15.29 o 7 5 2 79.53 64.74 14.49 o 8 5 2 111.06 111.19 17.82 o 9 5 2 97.66 84.19 36.82 o -9 6 2 43.26 38.97 19.85 o -8 6 2 236.33 265.62 31.36 o -7 6 2 313.74 297.00 30.60 o -6 6 2 389.08 387.06 34.79 o -5 6 2 541.68 552.13 28.60 o -4 6 2 1153.83 1146.68 30.74 o -3 6 2 1245.37 1231.48 42.29 o -2 6 2 1.34 9.09 5.08 o -1 6 2 800.63 779.05 14.64 o 0 6 2 552.54 558.04 11.22 o 1 6 2 636.54 602.90 14.36 o 2 6 2 365.45 380.47 12.22 o 3 6 2 43.71 52.29 6.60 o 4 6 2 506.38 559.91 16.71 o 5 6 2 282.92 267.53 15.63 o 6 6 2 335.92 436.28 27.74 o 7 6 2 8.55 12.88 11.79 o 8 6 2 28.65 54.51 15.19 o -8 7 2 109.00 168.72 33.97 o -7 7 2 1465.86 1491.34 64.03 o -6 7 2 1207.47 1143.37 53.34 o -5 7 2 538.85 625.11 30.05 o -4 7 2 3988.27 4010.29 67.76 o -3 7 2 100.68 112.56 11.81 o -2 7 2 2386.37 2515.60 43.49 o -1 7 2 22.35 20.96 6.20 o 0 7 2 2416.37 2493.23 29.58 o 1 7 2 200.85 213.92 9.98 o 2 7 2 2516.12 2665.11 34.59 o 3 7 2 821.08 813.40 24.69 o 4 7 2 96.40 99.23 13.13 o 5 7 2 156.99 139.88 18.22 o 6 7 2 6.88 11.41 21.27 o 7 7 2 40.17 49.21 15.48 o -6 8 2 10.12 -1.19 17.84 o -5 8 2 0.21 1.19 16.90 o -4 8 2 12.17 34.07 10.16 o -3 8 2 5.05 34.92 10.63 o -2 8 2 3.67 -1.40 8.41 o -1 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