#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220675.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_2220675_Fobs loop_ _publ_author_name 'Zhang, Tao' 'Liang, Hong-Ze' _publ_section_title ; 3,3'-(2,2'-Bi-1H-imidazole-1,1'-diyl)dipropanol ; _journal_coeditor_code AT2693 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o213 _journal_page_last o214 _journal_volume 65 _journal_year 2009 _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 119.441 _cell_angle_gamma 90.000 _cell_length_a 15.8119 _cell_length_b 9.5961 _cell_length_c 9.3194 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file at2693Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 178.20 _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 1899.06 1760.40 15.85 o 6 0 0 2250.81 2243.73 21.52 o 8 0 0 197.72 187.85 3.00 o 10 0 0 307.45 317.00 5.42 o 12 0 0 3.59 2.65 1.46 o 14 0 0 1242.08 1223.75 13.94 o 16 0 0 0.39 0.38 1.68 o 3 1 0 4297.31 4209.06 31.12 o 5 1 0 436.48 395.80 2.54 o 7 1 0 2315.85 2352.62 16.95 o 9 1 0 0.18 1.06 0.86 o 11 1 0 86.51 88.80 1.70 o 13 1 0 47.98 51.40 1.66 o 15 1 0 8.52 6.89 1.58 o 17 1 0 12.15 10.66 1.64 o 0 2 0 2567.36 2656.53 34.87 o 2 2 0 31755.22 25804.87 307.51 o 4 2 0 55.83 55.25 0.81 o 6 2 0 652.39 655.30 4.20 o 8 2 0 1925.32 1932.78 14.08 o 10 2 0 101.50 90.55 1.75 o 12 2 0 502.28 481.46 4.84 o 14 2 0 2.27 1.68 1.16 o 16 2 0 71.64 69.48 2.16 o 1 3 0 10340.47 10262.32 109.64 o 3 3 0 5813.85 5866.49 47.89 o 5 3 0 2465.96 2469.74 17.10 o 7 3 0 5.66 7.09 0.71 o 9 3 0 5.25 5.34 0.90 o 11 3 0 102.65 97.25 1.80 o 13 3 0 11.79 9.19 1.50 o 15 3 0 263.86 283.70 3.80 o 17 3 0 32.77 40.37 2.28 o 0 4 0 5403.28 5820.56 97.04 o 2 4 0 0.17 0.24 0.57 o 4 4 0 972.04 1030.86 6.58 o 6 4 0 2.50 4.90 0.69 o 8 4 0 239.94 211.54 2.12 o 10 4 0 7.29 4.74 1.20 o 12 4 0 165.52 170.22 2.38 o 14 4 0 28.05 22.03 1.62 o 16 4 0 36.42 37.66 2.12 o 1 5 0 568.07 536.72 9.21 o 3 5 0 1789.05 1847.47 14.61 o 5 5 0 1641.68 1629.46 11.47 o 7 5 0 372.02 347.64 2.88 o 9 5 0 403.25 398.91 3.46 o 11 5 0 0.29 -0.07 0.86 o 13 5 0 44.81 52.27 2.13 o 15 5 0 8.81 7.60 1.56 o 0 6 0 1441.38 1497.70 22.64 o 2 6 0 118.88 118.89 1.99 o 4 6 0 433.82 426.28 3.81 o 6 6 0 15.99 20.64 1.12 o 8 6 0 55.58 45.78 2.42 o 10 6 0 26.50 26.77 1.36 o 12 6 0 26.70 35.18 1.70 o 14 6 0 42.11 48.48 2.23 o 1 7 0 40.10 43.16 1.83 o 3 7 0 232.31 231.08 3.81 o 5 7 0 78.37 81.00 2.08 o 7 7 0 1790.70 1748.60 16.19 o 9 7 0 0.00 0.80 1.09 o 11 7 0 41.50 47.90 1.74 o 13 7 0 52.79 58.28 5.00 o 0 8 0 1.91 3.68 1.84 o 2 8 0 91.30 95.37 2.51 o 4 8 0 91.14 89.08 3.02 o 6 8 0 291.97 276.03 3.89 o 8 8 0 123.92 132.38 2.93 o 10 8 0 28.10 27.93 1.63 o 12 8 0 12.44 16.61 1.66 o 1 9 0 20.95 18.04 1.44 o 3 9 0 16.42 17.71 2.03 o 5 9 0 486.42 481.22 7.29 o 7 9 0 79.60 86.83 2.42 o 9 9 0 104.02 94.51 4.66 o 11 9 0 29.39 35.92 2.31 o 0 10 0 230.27 216.59 4.65 o 2 10 0 2.19 4.18 1.35 o 4 10 0 62.47 51.73 2.92 o 6 10 0 375.24 375.26 9.64 o 8 10 0 316.46 304.30 4.56 o 10 10 0 79.46 82.37 2.94 o 1 11 0 56.52 58.70 2.72 o 3 11 0 0.64 1.48 1.44 o 5 11 0 1.05 -0.07 1.84 o 7 11 0 20.15 19.76 6.63 o 0 12 0 67.35 71.70 4.82 o 2 12 0 1.68 0.87 1.49 o 4 12 0 70.55 73.75 3.29 o -17 1 1 47.64 54.56 2.27 o -15 1 1 181.31 182.29 2.68 o -13 1 1 611.81 581.33 4.85 o -11 1 1 5.48 4.25 0.99 o -9 1 1 817.41 771.88 5.51 o -7 1 1 71.08 65.63 1.30 o -5 1 1 103.00 97.78 1.09 o -3 1 1 326.02 386.52 6.41 o -1 1 1 3917.73 3915.48 28.47 o 1 1 1 6256.17 5994.18 64.18 o 3 1 1 773.07 722.44 4.47 o 5 1 1 421.45 419.77 2.68 o 7 1 1 1145.80 1173.00 7.99 o 9 1 1 77.32 67.73 1.49 o 11 1 1 310.31 303.59 3.04 o 13 1 1 224.05 207.32 3.51 o 15 1 1 68.43 65.12 3.07 o -18 2 1 28.88 38.94 3.32 o -16 2 1 52.55 49.23 2.10 o -14 2 1 18.64 16.55 1.72 o -12 2 1 40.20 38.16 1.78 o -10 2 1 25.68 30.46 1.49 o -8 2 1 75.91 80.40 1.34 o -6 2 1 19.83 12.33 0.62 o -4 2 1 8696.67 9005.36 80.76 o -2 2 1 2734.07 2886.89 22.95 o 0 2 1 431.71 386.62 3.25 o 2 2 1 2327.32 2352.65 21.43 o 4 2 1 62.03 71.75 0.93 o 6 2 1 691.62 763.78 5.13 o 8 2 1 425.51 383.98 3.00 o 10 2 1 1097.28 1100.02 8.80 o 12 2 1 155.02 155.23 2.42 o 14 2 1 0.06 0.13 1.19 o 16 2 1 0.90 1.87 2.39 o -17 3 1 0.29 1.34 1.42 o -15 3 1 93.88 99.49 3.03 o -13 3 1 211.60 204.24 2.61 o -11 3 1 159.10 157.45 3.88 o -9 3 1 38.88 38.43 1.35 o -7 3 1 2091.21 2090.56 14.69 o -5 3 1 2.24 17.86 2.87 o -3 3 1 4443.25 4558.95 34.93 o -1 3 1 2018.70 2142.91 19.11 o 1 3 1 637.25 690.79 4.94 o 3 3 1 6895.34 7398.20 63.56 o 5 3 1 1282.63 1383.46 9.00 o 7 3 1 0.00 5.56 1.39 o 9 3 1 2.41 3.50 1.13 o 11 3 1 38.55 36.71 1.78 o 13 3 1 160.02 158.07 2.43 o 15 3 1 0.01 0.50 1.21 o -16 4 1 321.40 345.93 4.39 o -14 4 1 0.00 0.45 1.12 o -12 4 1 9.11 12.69 1.34 o -10 4 1 49.71 52.93 2.11 o -8 4 1 57.28 67.22 2.09 o -6 4 1 72.42 85.70 1.17 o -4 4 1 701.82 657.53 4.11 o -2 4 1 3557.32 3781.31 62.08 o 0 4 1 439.89 382.66 4.22 o 2 4 1 155.83 141.45 1.44 o 4 4 1 253.66 242.55 1.87 o 6 4 1 24.03 19.44 2.50 o 8 4 1 598.01 600.97 5.01 o 10 4 1 776.30 740.71 6.12 o 12 4 1 65.87 52.78 2.03 o 14 4 1 4.86 6.01 1.40 o 16 4 1 69.25 70.87 3.28 o -17 5 1 81.70 89.12 2.65 o -15 5 1 45.96 57.75 2.29 o -13 5 1 3.83 2.09 1.27 o -11 5 1 138.14 130.55 2.05 o -9 5 1 3.36 3.91 0.94 o -7 5 1 79.87 87.77 1.64 o -5 5 1 6525.59 6615.57 57.73 o -3 5 1 224.35 240.27 3.66 o -1 5 1 670.02 672.70 13.75 o 1 5 1 3836.78 3956.74 62.99 o 3 5 1 2370.27 2418.95 19.96 o 5 5 1 1232.53 1302.14 9.79 o 7 5 1 0.20 0.96 0.83 o 9 5 1 230.04 205.12 3.41 o 11 5 1 98.08 115.20 2.08 o 13 5 1 228.51 255.44 3.89 o 15 5 1 284.29 327.30 6.30 o -16 6 1 0.02 0.52 1.93 o -14 6 1 9.98 12.93 1.71 o -12 6 1 103.86 127.68 2.25 o -10 6 1 102.22 88.17 2.32 o -8 6 1 28.27 24.25 1.69 o -6 6 1 68.33 63.54 2.69 o -4 6 1 155.52 162.96 2.07 o -2 6 1 99.13 97.11 3.29 o 0 6 1 7.65 10.90 1.07 o 2 6 1 549.84 595.47 4.22 o 4 6 1 1430.76 1414.37 11.55 o 6 6 1 178.47 183.04 2.08 o 8 6 1 11.83 8.27 1.08 o 10 6 1 107.99 98.44 2.31 o 12 6 1 44.11 49.24 1.86 o 14 6 1 15.13 9.98 1.82 o -15 7 1 9.77 8.13 2.06 o -13 7 1 0.16 0.18 1.31 o -11 7 1 64.19 64.69 2.02 o -9 7 1 3.38 3.18 1.07 o -7 7 1 1712.70 1732.79 15.21 o -5 7 1 200.31 193.91 2.62 o -3 7 1 382.33 386.98 7.73 o -1 7 1 10.01 5.51 1.03 o 1 7 1 39.22 39.02 1.33 o 3 7 1 2450.84 2435.49 20.37 o 5 7 1 89.44 88.24 2.19 o 7 7 1 340.23 338.21 3.86 o 9 7 1 64.92 69.04 1.80 o 11 7 1 54.90 51.82 1.84 o 13 7 1 15.07 13.33 1.67 o -14 8 1 74.40 87.66 2.90 o -12 8 1 0.37 0.76 1.24 o -10 8 1 17.60 22.60 1.79 o -8 8 1 21.55 21.80 1.84 o -6 8 1 9.20 8.20 1.38 o -4 8 1 841.47 789.50 11.26 o -2 8 1 101.15 91.56 1.83 o 0 8 1 555.25 504.05 9.21 o 2 8 1 284.74 305.54 3.67 o 4 8 1 299.83 294.06 3.67 o 6 8 1 374.54 373.77 5.77 o 8 8 1 227.37 226.75 3.33 o 10 8 1 129.78 148.19 3.24 o 12 8 1 0.00 -0.19 1.25 o -13 9 1 0.13 -0.62 1.70 o -11 9 1 89.72 90.12 3.15 o -9 9 1 51.38 49.58 2.17 o -7 9 1 122.32 124.36 3.61 o -5 9 1 299.90 279.55 11.94 o -3 9 1 12.24 7.40 1.31 o -1 9 1 4.16 1.92 1.19 o 1 9 1 40.44 38.88 2.17 o 3 9 1 161.83 161.30 5.45 o 5 9 1 64.33 71.09 3.84 o 7 9 1 26.94 34.17 4.30 o 9 9 1 2.10 0.22 1.38 o 11 9 1 51.97 53.85 2.54 o -10 10 1 104.26 103.41 5.82 o -8 10 1 13.78 14.68 2.88 o -6 10 1 28.50 19.88 5.58 o -4 10 1 8.71 10.80 1.54 o -2 10 1 16.10 16.78 1.56 o 0 10 1 2.56 2.55 1.11 o 2 10 1 178.53 164.68 6.55 o 4 10 1 7.74 5.60 1.56 o 6 10 1 272.80 260.17 5.25 o 8 10 1 26.37 39.00 2.59 o -9 11 1 185.21 198.59 5.02 o -7 11 1 38.48 36.31 3.11 o -5 11 1 9.91 7.93 1.69 o -3 11 1 2.02 2.23 1.64 o -1 11 1 12.03 11.42 1.58 o 1 11 1 27.86 31.52 1.69 o 3 11 1 44.60 36.05 2.43 o 5 11 1 89.47 80.81 2.75 o 7 11 1 35.96 40.34 7.20 o -4 12 1 28.37 34.74 2.62 o -2 12 1 1.96 2.51 1.60 o 0 12 1 62.71 69.06 2.27 o 2 12 1 113.08 113.84 2.89 o -18 0 2 1.33 1.81 1.95 o -16 0 2 186.63 195.74 3.98 o -14 0 2 947.04 968.11 10.83 o -12 0 2 238.45 240.29 4.26 o -10 0 2 1533.12 1474.16 15.33 o -8 0 2 325.22 301.30 3.58 o -6 0 2 8472.51 8410.56 104.91 o -4 0 2 28592.96 23416.79 382.43 o -2 0 2 417.36 426.41 2.79 o 0 0 2 764.92 956.93 11.70 o 2 0 2 225.19 254.50 3.30 o 4 0 2 0.91 1.14 0.61 o 6 0 2 2056.50 2205.37 21.67 o 8 0 2 2125.60 2216.93 23.89 o 10 0 2 940.08 906.63 9.69 o 12 0 2 8.35 7.29 2.09 o 14 0 2 75.50 81.63 6.17 o -19 1 2 7.48 5.48 1.82 o -17 1 2 37.32 37.50 1.81 o -15 1 2 1.68 0.28 1.17 o -13 1 2 23.60 27.08 1.42 o -11 1 2 639.03 657.18 5.46 o -9 1 2 358.12 302.44 2.36 o -7 1 2 615.88 580.72 3.97 o -5 1 2 93.72 67.13 1.11 o -3 1 2 5384.23 5097.05 38.60 o -1 1 2 9556.94 8843.61 76.81 o 1 1 2 2413.33 2642.63 17.46 o 3 1 2 1930.94 1930.71 12.37 o 5 1 2 23.06 20.52 1.06 o 7 1 2 185.57 176.87 1.77 o 9 1 2 13.27 9.58 1.14 o 11 1 2 326.05 307.94 3.29 o 13 1 2 244.72 248.40 3.01 o 15 1 2 11.13 11.39 2.10 o -18 2 2 68.43 65.78 2.31 o -16 2 2 1.50 1.58 1.37 o -14 2 2 311.95 297.59 3.45 o -12 2 2 2232.64 2144.26 17.22 o -10 2 2 88.69 111.96 1.57 o -8 2 2 854.57 867.91 5.59 o -6 2 2 506.57 571.68 3.59 o -4 2 2 1179.99 1145.25 8.33 o -2 2 2 12685.67 12192.14 104.56 o 0 2 2 0.73 5.41 0.38 o 2 2 2 373.37 376.74 2.28 o 4 2 2 1413.17 1532.14 10.15 o 6 2 2 720.83 790.09 5.60 o 8 2 2 204.84 160.34 1.84 o 10 2 2 34.45 41.58 1.39 o 12 2 2 91.09 89.50 2.52 o 14 2 2 7.23 6.29 1.49 o -17 3 2 290.54 284.72 3.80 o -15 3 2 202.01 192.30 2.75 o -13 3 2 10.33 11.37 1.31 o -11 3 2 81.23 66.88 1.52 o -9 3 2 2737.83 2663.10 19.57 o -7 3 2 1.28 1.05 0.60 o -5 3 2 149.42 156.43 1.82 o -3 3 2 88.12 81.95 0.95 o -1 3 2 1070.36 1139.79 7.97 o 1 3 2 425.60 431.38 3.05 o 3 3 2 270.40 262.62 2.03 o 5 3 2 840.11 907.71 5.86 o 7 3 2 129.17 120.48 1.53 o 9 3 2 961.52 925.47 9.49 o 11 3 2 139.47 141.02 2.54 o 13 3 2 97.31 115.87 3.06 o 15 3 2 4.19 3.08 1.40 o -18 4 2 66.80 73.39 2.83 o -16 4 2 114.06 119.21 2.57 o -14 4 2 130.29 132.52 3.25 o -12 4 2 186.78 187.44 2.58 o -10 4 2 818.64 799.52 5.86 o -8 4 2 16.21 9.70 0.82 o -6 4 2 74.93 81.15 2.56 o -4 4 2 4422.18 4635.23 41.64 o -2 4 2 862.37 792.05 5.60 o 0 4 2 2.87 0.32 0.54 o 2 4 2 1229.27 1277.81 9.34 o 4 4 2 120.45 79.93 1.28 o 6 4 2 96.74 84.81 1.28 o 8 4 2 58.07 62.88 1.52 o 10 4 2 158.89 124.68 1.98 o 12 4 2 0.05 1.23 1.09 o 14 4 2 23.84 26.65 1.93 o -17 5 2 18.03 13.01 1.93 o -15 5 2 191.43 182.99 3.12 o -13 5 2 6.30 5.09 1.18 o -11 5 2 885.44 869.58 7.30 o -9 5 2 21.41 29.62 1.23 o -7 5 2 11.02 13.46 0.86 o -5 5 2 101.86 101.28 1.42 o -3 5 2 201.32 214.75 3.14 o -1 5 2 167.06 182.55 2.10 o 1 5 2 1301.77 1274.23 8.08 o 3 5 2 1279.91 1269.44 9.88 o 5 5 2 84.44 79.94 1.77 o 7 5 2 17.43 36.49 3.14 o 9 5 2 1.78 0.88 0.93 o 11 5 2 124.30 109.93 2.25 o 13 5 2 9.40 5.95 1.40 o -16 6 2 9.57 8.24 1.79 o -14 6 2 8.20 11.70 1.48 o -12 6 2 60.97 63.06 1.89 o -10 6 2 439.39 449.10 4.23 o -8 6 2 73.67 73.93 1.44 o -6 6 2 1021.48 1057.32 13.45 o -4 6 2 76.79 75.02 0.91 o -2 6 2 99.18 108.80 1.47 o 0 6 2 7.24 9.24 1.69 o 2 6 2 37.64 34.82 1.05 o 4 6 2 597.10 587.45 5.00 o 6 6 2 969.58 929.59 8.26 o 8 6 2 291.38 264.83 3.89 o 10 6 2 0.16 0.12 0.96 o 12 6 2 2.61 3.28 1.41 o -15 7 2 5.22 2.52 1.45 o -13 7 2 333.57 344.60 5.49 o -11 7 2 6.89 11.69 1.28 o -9 7 2 173.67 159.52 2.60 o -7 7 2 50.14 57.78 1.69 o -5 7 2 70.57 73.80 1.16 o -3 7 2 42.01 44.15 2.65 o -1 7 2 6.73 9.00 1.10 o 1 7 2 879.68 890.59 6.50 o 3 7 2 555.17 504.51 3.80 o 5 7 2 3.39 2.47 1.08 o 7 7 2 164.48 160.34 2.58 o 9 7 2 2.65 5.49 1.79 o 11 7 2 0.02 -0.91 1.20 o -14 8 2 24.13 22.85 2.05 o -12 8 2 1.04 2.61 1.43 o -10 8 2 0.36 1.04 1.27 o -8 8 2 18.19 16.61 1.50 o -6 8 2 184.22 188.74 1.58 o -4 8 2 143.80 148.80 2.26 o -2 8 2 10.52 14.17 1.18 o 0 8 2 173.07 174.37 2.46 o 2 8 2 87.96 81.85 2.52 o 4 8 2 15.02 17.23 2.50 o 6 8 2 14.37 16.46 2.48 o 8 8 2 43.15 48.73 2.50 o 10 8 2 0.67 1.29 1.44 o -13 9 2 28.09 33.85 2.37 o -11 9 2 70.90 76.24 2.86 o -9 9 2 4.40 4.30 1.44 o -7 9 2 18.62 17.22 1.88 o -5 9 2 75.39 82.73 2.08 o -3 9 2 80.95 74.53 6.53 o -1 9 2 258.07 241.21 3.77 o 1 9 2 13.64 17.86 1.96 o 3 9 2 3.39 3.51 0.65 o 5 9 2 246.69 235.62 4.81 o 7 9 2 2.47 0.93 1.79 o 9 9 2 66.62 71.70 2.56 o -10 10 2 0.31 -0.60 1.74 o -8 10 2 21.17 23.08 2.26 o -6 10 2 6.86 7.94 1.73 o -4 10 2 99.92 94.88 2.73 o -2 10 2 197.58 183.44 4.61 o 0 10 2 56.46 64.43 3.11 o 2 10 2 25.78 28.02 1.77 o 4 10 2 85.10 86.32 2.48 o 6 10 2 35.90 19.39 5.63 o 8 10 2 36.10 35.56 2.46 o -9 11 2 1.03 0.08 2.28 o -7 11 2 42.18 54.16 3.93 o -5 11 2 4.60 5.11 1.78 o -3 11 2 4.01 5.60 1.47 o -1 11 2 27.76 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