#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217053.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_2217053_Fobs loop_ _publ_author_name 'Li, Zuo-Xi' 'Zuo, Yi' 'Hu, Tong-Liang' _publ_section_title ; 4,4'-Bis(benzimidazol-1-yl)biphenyl ; _journal_coeditor_code GG2046 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o141 _journal_volume 64 _journal_year 2008 _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 90.741 _cell_angle_gamma 90.000 _cell_length_a 19.6276 _cell_length_b 6.8964 _cell_length_c 13.7599 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file gg2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.30 _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 4 0 0 2150.96 1804.74 16.10 o 6 0 0 2550.94 2370.80 36.29 o 8 0 0 495.72 451.28 7.01 o 10 0 0 6365.14 6581.59 137.27 o 12 0 0 2215.42 2276.75 53.42 o 14 0 0 175.20 191.67 10.03 o 16 0 0 6926.06 7143.96 181.84 o 18 0 0 59.94 62.69 20.34 o 20 0 0 162.06 131.24 8.10 o 22 0 0 294.97 222.98 14.77 o 1 1 0 4378.97 4065.68 28.96 o 3 1 0 4937.88 4851.03 51.44 o 5 1 0 141.27 92.68 1.56 o 7 1 0 2062.72 2126.99 31.03 o 9 1 0 2218.12 2192.45 21.86 o 11 1 0 728.53 855.76 10.28 o 13 1 0 462.99 502.45 8.95 o 15 1 0 565.16 557.97 11.26 o 17 1 0 5991.43 6066.55 171.42 o 19 1 0 880.23 829.70 18.54 o 21 1 0 23.55 19.40 5.71 o 23 1 0 3.75 3.14 3.23 o 2 2 0 18850.62 21419.43 358.64 o 4 2 0 2196.02 2004.17 16.16 o 6 2 0 24.29 33.08 1.71 o 8 2 0 435.39 446.53 4.99 o 10 2 0 957.36 944.71 11.60 o 12 2 0 2781.99 2762.87 80.50 o 14 2 0 526.24 579.46 10.26 o 16 2 0 2895.52 2991.05 47.12 o 18 2 0 132.20 111.87 5.95 o 20 2 0 218.92 197.09 7.39 o 22 2 0 15.81 4.66 3.39 o 1 3 0 112.44 135.90 2.58 o 3 3 0 104.33 138.71 2.19 o 5 3 0 57.81 58.08 1.76 o 7 3 0 383.66 457.60 5.70 o 9 3 0 84.27 96.51 3.06 o 11 3 0 638.05 678.72 10.49 o 13 3 0 17.47 15.93 4.54 o 15 3 0 77.07 66.98 6.20 o 17 3 0 680.95 680.65 15.37 o 19 3 0 210.52 217.06 9.08 o 21 3 0 444.30 524.25 14.65 o 0 4 0 166.38 197.16 19.22 o 2 4 0 8454.73 8346.29 124.40 o 4 4 0 8493.99 8470.46 112.77 o 6 4 0 1356.97 1383.94 24.21 o 8 4 0 275.48 286.08 5.06 o 10 4 0 61.20 65.60 2.96 o 12 4 0 1545.33 1602.02 20.59 o 14 4 0 959.46 1042.71 17.53 o 16 4 0 430.98 392.08 12.11 o 18 4 0 823.64 921.36 18.43 o 20 4 0 191.40 194.95 9.97 o 1 5 0 430.42 401.59 10.36 o 3 5 0 434.11 406.98 6.59 o 5 5 0 117.72 126.57 3.92 o 7 5 0 0.75 1.18 1.24 o 9 5 0 206.97 208.35 5.13 o 11 5 0 63.52 68.80 4.34 o 13 5 0 324.48 323.89 9.11 o 15 5 0 353.86 398.91 11.33 o 17 5 0 0.16 0.30 4.33 o 0 6 0 21.62 48.53 22.61 o 2 6 0 868.02 881.19 24.97 o 4 6 0 2633.92 2561.57 76.44 o 6 6 0 223.97 221.46 8.60 o 8 6 0 33.42 39.60 5.26 o 10 6 0 185.67 203.89 7.51 o 12 6 0 292.82 274.11 10.23 o 14 6 0 748.51 767.64 23.01 o 1 7 0 691.81 710.34 18.25 o 3 7 0 642.69 596.35 20.56 o 5 7 0 344.44 316.57 11.59 o 7 7 0 21.36 22.90 7.98 o 9 7 0 74.20 71.13 7.74 o 11 7 0 19.30 15.81 5.86 o 0 8 0 874.25 962.31 36.47 o 2 8 0 18.98 13.87 6.40 o 4 8 0 9.05 7.59 4.23 o -23 1 1 26.49 21.20 6.97 o -21 1 1 3.76 3.51 3.06 o -19 1 1 66.46 63.77 7.64 o -17 1 1 67.58 58.79 9.22 o -15 1 1 472.97 446.98 10.38 o -13 1 1 9.49 3.74 2.98 o -11 1 1 722.92 786.47 9.48 o -9 1 1 17.36 16.81 2.27 o -7 1 1 50.84 51.44 1.65 o -5 1 1 535.15 464.02 6.18 o -3 1 1 4142.43 3751.01 27.51 o -1 1 1 4.81 3.53 1.24 o 1 1 1 1066.51 866.59 6.14 o 3 1 1 1506.65 1292.51 15.36 o 5 1 1 378.52 350.09 4.38 o 7 1 1 8.64 9.13 1.25 o 9 1 1 43.94 45.28 1.76 o 11 1 1 621.96 654.70 8.38 o 13 1 1 0.08 -0.45 2.07 o 15 1 1 29.71 31.27 7.02 o 17 1 1 164.20 147.39 5.58 o 19 1 1 5.55 -0.95 3.90 o 21 1 1 183.82 195.72 8.53 o 23 1 1 82.42 95.66 7.94 o -22 2 1 48.03 38.28 13.51 o -20 2 1 4.88 10.12 3.29 o -18 2 1 45.32 35.52 7.60 o -16 2 1 984.85 1030.46 18.60 o -14 2 1 452.97 451.09 9.29 o -12 2 1 4.76 7.09 2.63 o -10 2 1 3439.61 3464.16 32.33 o -8 2 1 533.99 596.55 6.36 o -6 2 1 210.47 208.78 2.63 o -4 2 1 88.82 86.51 1.75 o -2 2 1 7441.76 7145.67 49.45 o 2 2 1 14779.89 15363.37 117.79 o 4 2 1 2404.95 2072.85 24.50 o 6 2 1 6893.01 6718.34 83.52 o 8 2 1 1078.81 1139.22 17.82 o 10 2 1 1055.00 1211.43 18.25 o 12 2 1 70.42 71.59 3.15 o 14 2 1 387.29 392.95 7.78 o 16 2 1 39.19 23.43 5.79 o 18 2 1 4.37 1.21 2.34 o 20 2 1 172.35 130.36 7.72 o 22 2 1 144.70 132.52 8.13 o -21 3 1 10.21 7.18 4.72 o -19 3 1 146.48 127.94 6.95 o -17 3 1 146.95 126.03 5.19 o -15 3 1 642.60 666.73 14.31 o -13 3 1 18.23 21.40 5.16 o -11 3 1 867.57 903.01 17.67 o -9 3 1 717.83 791.81 9.87 o -7 3 1 390.92 413.83 6.40 o -5 3 1 203.51 201.66 3.22 o -3 3 1 4476.75 4141.80 32.46 o -1 3 1 0.17 0.94 0.92 o 1 3 1 4499.43 4296.90 45.09 o 3 3 1 2965.94 2769.86 33.32 o 5 3 1 316.84 347.77 4.29 o 7 3 1 27.33 22.10 1.78 o 9 3 1 88.54 95.22 2.93 o 11 3 1 1734.44 1824.02 36.41 o 13 3 1 5.68 4.47 1.30 o 15 3 1 159.09 159.80 5.37 o 17 3 1 718.32 726.99 18.65 o 19 3 1 25.57 13.17 4.79 o 21 3 1 318.48 325.92 11.78 o -20 4 1 29.64 24.23 7.15 o -18 4 1 16.25 18.13 5.60 o -16 4 1 144.75 160.78 6.42 o -14 4 1 23.90 21.96 5.63 o -12 4 1 249.58 251.69 6.82 o -10 4 1 934.52 975.05 16.92 o -8 4 1 18.70 23.95 2.59 o -6 4 1 48.55 49.00 2.07 o -4 4 1 145.12 158.66 2.91 o -2 4 1 3773.07 3561.58 36.24 o 0 4 1 7135.49 7143.80 186.10 o 2 4 1 17.82 19.51 1.45 o 4 4 1 447.83 437.98 5.59 o 6 4 1 287.67 302.05 5.24 o 8 4 1 382.63 401.58 6.16 o 10 4 1 530.15 573.89 10.03 o 12 4 1 139.89 147.89 4.68 o 14 4 1 260.33 257.93 7.52 o 16 4 1 19.96 19.66 6.63 o 18 4 1 67.36 61.85 16.13 o 20 4 1 160.72 154.40 10.78 o -17 5 1 77.49 66.96 13.31 o -15 5 1 97.96 103.07 7.73 o -13 5 1 0.05 2.63 2.28 o -11 5 1 18.61 18.23 6.39 o -9 5 1 457.30 473.63 10.35 o -7 5 1 492.66 499.57 11.69 o -5 5 1 534.09 531.40 10.28 o -3 5 1 244.85 252.09 5.15 o -1 5 1 12.95 12.89 4.92 o 1 5 1 1207.15 1161.22 23.38 o 3 5 1 1245.30 1294.36 21.01 o 5 5 1 150.86 151.44 2.89 o 7 5 1 68.44 69.68 2.66 o 9 5 1 8.55 6.05 3.76 o 11 5 1 167.59 164.95 5.12 o 13 5 1 107.01 111.41 6.81 o 15 5 1 79.15 91.82 8.63 o 17 5 1 371.61 346.42 9.64 o -14 6 1 280.69 259.65 10.40 o -12 6 1 370.43 365.78 12.61 o -10 6 1 3.47 2.68 3.08 o -8 6 1 74.98 84.96 7.31 o -6 6 1 43.74 39.74 7.07 o -4 6 1 573.19 544.10 15.74 o -2 6 1 574.20 530.12 17.33 o 0 6 1 494.69 493.18 14.54 o 2 6 1 2637.13 2602.55 70.16 o 4 6 1 48.34 51.46 11.88 o 6 6 1 1197.16 1182.28 23.52 o 8 6 1 21.15 20.19 6.62 o 10 6 1 39.45 36.98 4.77 o 12 6 1 4.54 1.14 4.61 o 14 6 1 1.81 2.34 4.96 o -11 7 1 35.24 45.94 17.05 o -9 7 1 42.98 44.34 7.07 o -7 7 1 298.09 286.11 12.92 o -5 7 1 882.40 850.82 21.41 o -3 7 1 19.13 22.56 8.21 o -1 7 1 55.08 42.77 10.70 o 1 7 1 51.20 55.64 15.44 o 3 7 1 185.51 152.06 9.01 o 5 7 1 203.83 180.17 9.34 o 7 7 1 99.60 94.02 9.38 o 9 7 1 5.09 6.36 6.82 o 11 7 1 72.27 64.41 28.25 o -4 8 1 293.84 274.99 11.78 o -2 8 1 50.15 31.54 13.46 o 0 8 1 41.25 29.69 10.02 o 2 8 1 1804.95 1803.01 43.27 o 4 8 1 295.37 260.93 12.64 o -22 0 2 164.68 184.53 10.54 o -20 0 2 228.06 221.34 10.21 o -18 0 2 18.92 21.67 8.22 o -16 0 2 272.21 278.33 9.57 o -14 0 2 2754.39 2560.91 47.60 o -12 0 2 1317.61 1422.99 46.71 o -10 0 2 6963.58 7151.91 244.78 o -8 0 2 2480.57 2349.96 24.29 o -6 0 2 1128.44 929.80 8.42 o -4 0 2 3221.04 2684.24 24.68 o -2 0 2 11318.35 11972.64 626.07 o 0 0 2 4703.03 4568.41 36.26 o 4 0 2 1399.55 1203.55 17.96 o 6 0 2 3384.93 3167.44 33.59 o 8 0 2 6013.72 5608.18 43.83 o 10 0 2 562.13 634.23 11.71 o 12 0 2 69.99 95.33 4.15 o 14 0 2 166.16 159.53 6.72 o 16 0 2 34.36 32.11 9.14 o 18 0 2 7373.47 6948.35 126.31 o 20 0 2 24.30 8.86 4.13 o 22 0 2 31.67 16.69 9.57 o -23 1 2 30.57 31.17 10.23 o -21 1 2 82.26 90.01 9.45 o -19 1 2 58.19 48.87 11.22 o -17 1 2 86.99 85.36 7.09 o -15 1 2 3256.84 3379.79 67.57 o -13 1 2 2.88 2.25 3.06 o -11 1 2 15.19 35.86 7.68 o -9 1 2 1297.67 1330.06 22.39 o -7 1 2 27.76 34.61 2.04 o -5 1 2 233.54 205.41 2.42 o -3 1 2 5130.50 4913.34 35.48 o -1 1 2 3079.45 2634.31 19.97 o 3 1 2 14643.11 17598.72 268.96 o 5 1 2 2426.29 2133.48 31.05 o 7 1 2 2538.06 2438.83 25.66 o 9 1 2 324.51 343.11 4.68 o 11 1 2 785.70 948.44 11.71 o 13 1 2 28.56 19.64 2.57 o 15 1 2 288.43 258.21 5.88 o 17 1 2 7.72 7.54 3.42 o 19 1 2 2504.87 2644.32 92.97 o 21 1 2 6.14 12.85 5.66 o -22 2 2 75.78 71.07 10.80 o -20 2 2 46.96 43.98 11.82 o -18 2 2 147.35 163.92 6.51 o -16 2 2 86.80 90.54 5.79 o -14 2 2 2267.60 2210.82 47.59 o -12 2 2 1166.02 1204.05 15.15 o -10 2 2 2824.89 2856.42 35.84 o -8 2 2 238.73 243.81 3.97 o -6 2 2 334.42 296.46 3.57 o -4 2 2 623.09 581.94 5.16 o -2 2 2 7780.41 7720.20 89.71 o 0 2 2 6662.87 6469.52 57.20 o 2 2 2 18192.04 20085.81 220.77 o 4 2 2 308.06 293.77 3.99 o 6 2 2 578.63 633.04 5.22 o 8 2 2 1712.14 1747.38 26.68 o 10 2 2 318.66 320.64 4.80 o 12 2 2 39.67 45.49 2.49 o 14 2 2 31.02 32.09 2.12 o 16 2 2 146.69 138.88 4.77 o 18 2 2 2779.99 2925.18 53.78 o 20 2 2 72.12 63.49 15.77 o 22 2 2 5.20 6.56 4.89 o -21 3 2 150.18 129.34 7.77 o -19 3 2 288.74 295.80 8.55 o -17 3 2 341.13 368.96 10.32 o -15 3 2 733.42 723.87 14.78 o -13 3 2 67.44 64.80 5.69 o -11 3 2 5.08 8.26 3.89 o -9 3 2 322.42 338.92 8.70 o -7 3 2 3.75 4.38 2.05 o -5 3 2 289.31 300.52 4.31 o -3 3 2 2234.86 2027.19 17.66 o -1 3 2 21.68 16.07 1.20 o 1 3 2 262.81 284.49 3.49 o 3 3 2 208.66 197.78 3.25 o 5 3 2 678.87 629.38 8.19 o 7 3 2 1859.84 1827.26 27.78 o 9 3 2 1.74 4.42 1.76 o 11 3 2 1.21 1.89 1.24 o 13 3 2 605.25 614.13 6.54 o 15 3 2 231.04 229.97 7.12 o 17 3 2 180.46 196.53 8.37 o 19 3 2 493.90 559.95 13.32 o 21 3 2 213.02 235.93 10.02 o -20 4 2 21.22 21.32 6.25 o -18 4 2 353.25 368.37 16.31 o -16 4 2 4.71 5.36 3.01 o -14 4 2 1423.39 1450.25 24.21 o -12 4 2 540.06 539.38 12.49 o -10 4 2 218.56 206.73 6.44 o -8 4 2 135.29 117.47 3.24 o -6 4 2 23.47 25.88 2.14 o -4 4 2 80.06 106.41 2.44 o -2 4 2 2095.63 2045.58 30.02 o 0 4 2 3714.97 3525.52 77.52 o 2 4 2 7038.75 7036.34 90.85 o 4 4 2 128.62 129.87 3.02 o 6 4 2 6.87 3.75 1.59 o 8 4 2 1.44 2.91 1.18 o 10 4 2 71.39 77.14 2.98 o 12 4 2 0.48 -0.58 1.11 o 14 4 2 1042.52 1071.04 17.30 o 16 4 2 390.08 383.57 12.11 o 18 4 2 41.46 40.43 9.72 o 20 4 2 64.77 66.75 15.78 o -17 5 2 264.71 288.85 10.63 o -15 5 2 60.06 51.39 10.05 o -13 5 2 172.18 179.04 5.97 o -11 5 2 36.41 45.23 10.56 o -9 5 2 371.71 366.47 9.24 o -7 5 2 11.74 13.58 2.36 o -5 5 2 568.88 602.45 11.40 o -3 5 2 2546.94 2734.74 33.65 o -1 5 2 191.87 197.62 4.26 o 1 5 2 950.41 883.67 15.23 o 3 5 2 15.72 16.26 1.92 o 5 5 2 2.65 2.72 1.29 o 7 5 2 796.43 843.58 14.92 o 9 5 2 0.15 1.65 1.69 o 11 5 2 193.30 179.74 4.98 o 13 5 2 756.79 725.82 16.81 o 15 5 2 13.27 12.55 4.54 o 17 5 2 130.98 134.96 8.52 o -14 6 2 860.31 847.10 28.65 o -12 6 2 109.79 112.48 8.99 o -10 6 2 71.28 74.80 6.63 o -8 6 2 141.07 147.90 8.17 o -6 6 2 3.70 4.99 2.63 o -4 6 2 87.78 85.14 5.77 o -2 6 2 281.69 290.85 11.03 o 0 6 2 591.09 560.60 16.18 o 2 6 2 2990.88 3010.10 64.26 o 4 6 2 363.01 338.19 11.41 o 6 6 2 0.67 2.15 2.93 o 8 6 2 0.30 2.04 3.84 o 10 6 2 7.47 4.53 3.79 o 12 6 2 7.24 10.12 5.64 o 14 6 2 987.02 977.93 21.57 o -11 7 2 79.95 73.63 9.45 o -9 7 2 445.95 457.93 14.90 o -7 7 2 8.76 7.00 4.32 o -5 7 2 61.50 63.52 20.40 o -3 7 2 92.36 80.81 7.24 o -1 7 2 26.91 20.84 8.24 o 1 7 2 31.08 23.18 8.19 o 3 7 2 562.67 585.58 16.49 o 5 7 2 4.16 6.01 3.95 o 7 7 2 125.36 116.90 9.26 o 9 7 2 0.53 5.93 6.68 o 11 7 2 115.22 114.80 15.86 o -4 8 2 10.09 9.59 4.78 o -2 8 2 16.42 11.07 6.52 o 0 8 2 4.12 6.02 7.16 o 2 8 2 1172.11 1278.32 31.39 o 4 8 2 566.02 521.61 16.46 o -21 1 3 29.24 29.17 9.08 o -19 1 3 382.28 351.57 9.35 o -17 1 3 199.30 199.10 7.25 o -15 1 3 1267.39 1298.39 27.65 o -13 1 3 886.39 866.68 13.75 o -11 1 3 46.05 42.46 9.06 o -9 1 3 535.25 550.48 13.27 o -7 1 3 51.25 51.23 1.82 o -5 1 3 294.97 283.35 2.91 o -3 1 3 694.12 630.16 6.97 o -1 1 3 2619.47 2377.23 28.97 o 1 1 3 2050.70 1771.37 12.64 o 3 1 3 11426.60 12187.43 142.06 o 5 1 3 717.73 697.24 9.07 o 7 1 3 372.80 364.82 4.48 o 9 1 3 574.55 609.37 8.31 o 11 1 3 0.56 1.27 1.13 o 13 1 3 72.94 79.61 3.50 o 15 1 3 31.97 42.10 3.95 o 17 1 3 12.88 13.64 3.40 o 19 1 3 255.87 281.70 8.70 o 21 1 3 140.18 132.26 7.64 o -22 2 3 10.17 14.80 4.66 o -20 2 3 11.43 3.70 3.06 o -18 2 3 24.60 18.83 5.64 o -16 2 3 49.48 51.57 11.35 o -14 2 3 216.33 213.41 7.19 o -12 2 3 1122.47 1116.19 18.07 o -10 2 3 4.24 0.84 2.47 o -8 2 3 0.51 1.84 1.65 o -6 2 3 28.58 27.74 2.25 o -4 2 3 356.35 340.07 4.35 o -2 2 3 1772.60 1697.56 26.06 o 0 2 3 108.01 93.79 1.92 o 2 2 3 8760.27 8562.44 68.16 o 4 2 3 1985.97 1824.50 16.59 o 6 2 3 421.17 432.21 6.10 o 8 2 3 252.45 258.64 6.80 o 10 2 3 57.85 47.00 5.94 o 12 2 3 24.91 28.77 2.82 o 14 2 3 18.29 14.42 3.77 o 16 2 3 5.76 3.60 2.03 o 18 2 3 1063.49 1166.00 26.47 o 20 2 3 555.98 620.87 16.04 o 22 2 3 117.11 112.71 8.33 o -21 3 3 26.92 34.97 11.08 o -19 3 3 542.81 513.83 18.05 o -17 3 3 769.46 746.04 18.30 o -15 3 3 2815.95 2953.80 62.08 o -13 3 3 1294.56 1330.36 16.12 o -11 3 3 95.31 93.99 5.64 o -9 3 3 379.99 383.27 7.46 o -7 3 3 120.04 124.84 3.55 o -5 3 3 483.95 485.34 9.72 o -3 3 3 635.14 681.86 8.25 o -1 3 3 1659.24 1696.65 21.63 o 1 3 3 1600.66 1516.28 28.80 o 3 3 3 8065.21 7691.72 48.08 o 5 3 3 364.88 363.58 7.11 o 7 3 3 379.60 398.86 6.45 o 9 3 3 549.77 610.89 10.36 o 11 3 3 6.28 11.00 4.58 o 13 3 3 9.46 4.91 3.76 o 15 3 3 17.61 13.20 4.57 o 17 3 3 18.90 18.05 7.41 o 19 3 3 381.62 429.42 14.06 o 21 3 3 241.94 240.29 9.19 o -18 4 3 16.85 14.41 5.06 o -16 4 3 9.76 9.21 4.02 o -14 4 3 12.90 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