#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017604.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_2017604_Fobs loop_ _publ_author_name 'Xu, Huan' 'Mi, Jin-Ling' 'Hu, Zhao-Jian' 'Guo, Xiu-Kai' 'Chen, Qun' _publ_section_title ; An ice-like water hexamer with \/overline{3} symmetry in the hydrogen-bonded structure of 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1-ylmethyl)benzene dihydrate ; _journal_coeditor_code FG3149 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o151 _journal_page_last o153 _journal_volume 66 _journal_year 2010 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 17.7530 _cell_length_b 17.7530 _cell_length_c 12.7558 _exptl_crystal_F_000 1602.00 _reflns_d_resolution_high 0.8129 _[local]_cod_data_source_file fg3149Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_090911A_0m in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 36342.47 29478.75 326.75 o 0 3 0 11183.07 10295.46 74.84 o -2 4 0 1900.53 2343.20 19.63 o -4 5 0 37990.96 36194.88 250.61 o -1 5 0 74838.52 68011.69 649.01 o -3 6 0 5142.17 5113.32 37.70 o 0 6 0 2015.39 1845.87 14.37 o -5 7 0 6994.49 7803.67 57.41 o -2 7 0 10077.43 9990.74 77.09 o -7 8 0 711.33 779.15 6.70 o -4 8 0 1390.97 1379.80 11.18 o -1 8 0 1446.61 1416.45 11.56 o -6 9 0 9115.34 10077.37 73.97 o -3 9 0 23.61 19.29 1.70 o 0 9 0 1136.24 1018.86 8.60 o -8 10 0 347.89 524.41 5.50 o -5 10 0 11122.67 10679.61 74.84 o -2 10 0 6563.62 6900.01 51.48 o -10 11 0 41.85 35.02 2.94 o -7 11 0 4.92 0.03 1.01 o -4 11 0 4789.00 5206.32 37.53 o -1 11 0 4637.08 4792.47 40.93 o -9 12 0 805.48 748.19 9.07 o -6 12 0 380.91 440.30 5.21 o -3 12 0 406.53 338.22 5.13 o 0 12 0 354.92 410.64 7.57 o -11 13 0 114.55 138.07 3.94 o -8 13 0 673.12 688.36 8.74 o -5 13 0 148.67 203.79 4.09 o -2 13 0 558.16 515.41 6.93 o -13 14 0 47.40 28.42 2.75 o -10 14 0 998.98 1056.92 13.09 o -7 14 0 925.03 855.20 11.22 o -4 14 0 210.03 190.83 5.04 o -1 14 0 214.92 258.26 6.55 o -12 15 0 18.09 5.76 3.39 o -9 15 0 293.59 295.23 6.21 o -6 15 0 202.32 203.34 5.39 o -3 15 0 38.62 21.42 2.73 o 0 15 0 839.76 817.90 14.35 o -14 16 0 0.88 0.00 3.09 o -11 16 0 1259.99 1264.32 15.65 o -8 16 0 234.15 278.46 6.29 o -5 16 0 549.74 563.42 9.21 o -2 16 0 401.40 380.94 9.27 o -16 17 0 63.96 66.81 5.29 o -13 17 0 18.43 10.35 3.28 o -10 17 0 121.23 118.16 4.60 o -7 17 0 478.04 529.86 8.99 o -4 17 0 1.61 2.11 3.36 o -1 17 0 2.52 0.00 3.16 o -15 18 0 60.32 86.51 5.33 o -12 18 0 6.41 19.98 3.68 o -9 18 0 69.31 66.34 3.87 o -6 18 0 281.77 261.00 8.35 o -3 18 0 1.15 0.00 3.28 o 0 18 0 9.78 6.98 3.89 o -17 19 0 16.59 13.82 4.13 o -14 19 0 7.18 5.03 3.62 o -11 19 0 117.57 84.94 5.33 o -8 19 0 0.39 0.00 3.68 o -5 19 0 35.07 43.05 4.65 o -2 19 0 6.52 4.11 3.80 o -16 20 0 18.85 30.04 4.54 o -13 20 0 230.58 255.78 8.64 o -10 20 0 268.54 292.67 12.97 o -7 20 0 76.73 80.26 5.60 o -4 20 0 1.37 6.76 4.08 o -15 21 0 45.78 49.82 7.54 o -12 21 0 11.69 12.23 5.76 o -9 21 0 19.49 21.91 5.76 o -6 21 0 14.69 10.34 4.63 o -1 1 1 5773.69 5217.44 60.50 o -3 2 1 8399.87 8656.51 66.37 o 0 2 1 26134.32 25471.70 262.73 o -5 3 1 110055.45 95591.41 2167.32 o -2 3 1 166.40 84.08 2.29 o 1 3 1 64146.12 59101.68 512.32 o -7 4 1 5022.63 5000.00 37.15 o -4 4 1 6123.81 7434.06 57.28 o -1 4 1 24304.56 23745.46 192.80 o 2 4 1 203.25 201.41 2.59 o -9 5 1 11937.93 12740.86 88.84 o -6 5 1 35337.07 33948.80 235.36 o -3 5 1 21305.98 20962.75 152.03 o 0 5 1 947.69 1050.78 8.07 o 3 5 1 1417.88 1655.61 13.92 o -11 6 1 1067.11 1009.11 9.08 o -8 6 1 1536.82 1655.48 12.65 o -5 6 1 561.77 645.28 5.27 o -2 6 1 535.15 469.51 5.47 o 1 6 1 1833.72 1764.62 12.64 o 4 6 1 1050.58 928.65 8.34 o -13 7 1 6.11 1.02 1.91 o -10 7 1 3786.86 3710.74 27.00 o -7 7 1 12976.66 11472.96 83.86 o -4 7 1 5247.61 5026.71 39.32 o -1 7 1 378.60 339.51 4.52 o 2 7 1 1316.61 1435.24 11.33 o 5 7 1 1277.13 1344.85 12.29 o -15 8 1 2.81 3.45 2.19 o -12 8 1 4015.93 4093.65 35.26 o -9 8 1 494.02 518.81 5.73 o -6 8 1 1567.56 1599.40 12.85 o -3 8 1 10550.12 10747.91 83.02 o 0 8 1 6400.31 6137.79 45.72 o 3 8 1 3000.55 2838.51 23.81 o 6 8 1 181.31 183.96 4.84 o -17 9 1 263.39 265.54 6.63 o -14 9 1 36.24 34.09 2.61 o -11 9 1 5006.93 5376.74 40.63 o -8 9 1 1720.57 1654.69 12.85 o -5 9 1 2710.02 2671.10 21.77 o -2 9 1 2912.05 3637.33 27.74 o 1 9 1 56.15 35.50 1.59 o 4 9 1 962.27 1008.62 12.32 o 7 9 1 0.78 0.00 2.19 o -19 10 1 388.40 403.27 8.44 o -16 10 1 1398.72 1385.23 16.77 o -13 10 1 311.16 294.99 5.95 o -10 10 1 0.44 0.00 1.33 o -7 10 1 1577.02 1824.63 15.58 o -4 10 1 10.27 13.39 1.24 o -1 10 1 139.69 122.33 2.76 o 2 10 1 1454.11 1311.39 13.14 o 5 10 1 25.78 15.21 2.38 o 8 10 1 23.33 13.84 3.10 o -21 11 1 0.92 0.00 4.29 o -18 11 1 90.66 83.20 4.22 o -15 11 1 264.28 271.87 6.94 o -12 11 1 6.99 3.93 1.45 o -9 11 1 582.86 655.17 6.73 o -6 11 1 54.89 44.59 1.73 o -3 11 1 115.88 107.62 2.76 o 0 11 1 381.37 391.97 5.28 o 3 11 1 164.87 213.44 5.32 o 6 11 1 415.96 433.64 8.21 o 9 11 1 240.58 256.19 7.89 o -20 12 1 16.43 10.06 4.03 o -17 12 1 111.58 123.45 4.84 o -14 12 1 23.84 27.42 2.68 o -11 12 1 431.28 442.42 6.21 o -8 12 1 9.98 6.23 1.39 o -5 12 1 1429.02 1525.64 13.04 o -2 12 1 136.64 153.35 3.73 o 1 12 1 110.65 90.67 4.32 o 4 12 1 668.38 650.06 9.88 o 7 12 1 275.24 328.95 8.44 o -19 13 1 88.74 71.09 5.33 o -16 13 1 301.88 296.36 6.79 o -13 13 1 2586.67 2587.04 25.47 o -10 13 1 403.63 372.88 6.14 o -7 13 1 33.90 29.51 1.87 o -4 13 1 43.48 26.91 2.00 o -1 13 1 1756.55 1897.73 19.41 o 2 13 1 380.64 349.40 7.05 o 5 13 1 504.26 511.44 11.47 o 8 13 1 272.66 251.56 8.90 o -21 14 1 0.20 0.00 3.80 o -18 14 1 1.92 5.33 3.97 o -15 14 1 31.57 16.12 3.34 o -12 14 1 0.81 0.00 2.14 o -9 14 1 216.85 271.62 8.22 o -6 14 1 848.23 779.94 9.67 o -3 14 1 2.75 2.06 1.84 o 0 14 1 1630.64 1562.90 18.36 o 3 14 1 106.46 85.54 5.06 o 6 14 1 350.02 411.62 10.55 o -20 15 1 45.35 37.25 4.54 o -17 15 1 50.36 44.55 4.31 o -14 15 1 242.87 223.25 7.37 o -11 15 1 25.83 52.77 3.17 o -8 15 1 192.43 229.40 7.52 o -5 15 1 469.26 428.51 7.46 o -2 15 1 5.63 6.23 3.82 o 1 15 1 229.12 230.74 7.84 o 4 15 1 380.42 434.43 10.66 o -19 16 1 16.67 21.21 4.19 o -16 16 1 17.35 21.28 4.27 o -13 16 1 2.50 0.76 3.06 o -10 16 1 805.17 764.32 10.93 o -7 16 1 152.95 181.06 5.45 o -4 16 1 484.48 515.88 10.66 o -1 16 1 1219.40 1157.21 18.43 o 2 16 1 173.49 153.21 8.38 o -18 17 1 0.03 3.94 3.68 o -15 17 1 48.67 47.11 4.44 o -12 17 1 522.76 493.77 10.43 o -9 17 1 9.71 5.90 2.68 o -6 17 1 205.65 209.43 7.22 o -3 17 1 4.12 0.00 3.28 o 0 17 1 130.03 165.98 7.27 o 3 17 1 1.10 1.77 3.80 o -17 18 1 43.30 26.59 4.56 o -14 18 1 93.09 79.29 4.92 o -11 18 1 5.80 9.25 3.42 o -8 18 1 130.25 151.05 7.72 o -5 18 1 139.68 99.39 5.43 o -2 18 1 0.68 3.67 3.80 o 1 18 1 13.25 10.95 4.13 o -16 19 1 80.57 87.89 5.72 o -13 19 1 4.89 10.15 4.29 o -10 19 1 117.93 100.29 9.68 o -7 19 1 13.43 15.81 4.42 o -4 19 1 3.46 5.25 4.07 o -1 19 1 33.71 29.73 5.13 o -15 20 1 121.95 138.99 9.71 o -12 20 1 0.10 0.27 5.37 o -9 20 1 0.42 1.53 5.04 o -6 20 1 125.06 103.28 7.93 o -3 20 1 1.45 5.60 5.76 o -14 21 1 18.79 16.81 6.48 o -11 21 1 1.62 0.00 5.04 o -8 21 1 18.53 22.42 5.76 o 0 1 2 1209.18 1503.54 19.27 o -2 2 2 120.65 180.60 2.81 o 1 2 2 2057.21 2113.34 25.55 o -4 3 2 17161.26 17067.84 124.17 o -1 3 2 40167.52 36544.13 520.51 o 2 3 2 110216.17 99543.41 1138.54 o -6 4 2 75059.83 69316.61 529.98 o -3 4 2 96.31 97.78 1.33 o 0 4 2 4639.72 4369.51 34.07 o 3 4 2 655.99 789.28 7.69 o -8 5 2 524.41 702.19 7.25 o -5 5 2 2156.63 2605.82 20.83 o -2 5 2 1068.70 931.90 7.80 o 1 5 2 8365.69 7814.40 60.41 o 4 5 2 1176.58 1211.66 10.75 o -10 6 2 25415.56 25295.92 193.84 o -7 6 2 3814.70 3541.43 26.77 o -4 6 2 11.53 22.40 1.16 o -1 6 2 425.86 444.79 4.66 o 2 6 2 2706.31 2868.99 23.28 o 5 6 2 2149.83 2154.45 17.37 o -12 7 2 949.80 942.08 9.99 o -9 7 2 66.75 89.67 2.58 o -6 7 2 13000.27 12673.41 105.01 o -3 7 2 1457.70 1272.58 13.85 o 0 7 2 2617.87 2513.27 18.51 o 3 7 2 6228.46 6460.14 53.85 o 6 7 2 1593.04 1596.24 17.81 o -14 8 2 2065.72 2254.81 24.26 o -11 8 2 7320.09 7385.25 55.09 o -8 8 2 168.64 167.81 2.72 o -5 8 2 11862.00 11874.32 91.39 o -2 8 2 146.05 230.38 3.07 o 1 8 2 510.95 509.62 5.16 o 4 8 2 4250.21 4581.55 41.97 o 7 8 2 662.89 561.84 8.59 o -16 9 2 3022.83 2975.29 31.61 o -13 9 2 1027.46 1142.58 13.79 o -10 9 2 92.38 141.43 3.58 o -7 9 2 4.43 0.28 0.92 o -4 9 2 53.91 53.53 1.94 o -1 9 2 2544.27 2669.47 19.88 o 2 9 2 1506.33 1554.66 13.21 o 5 9 2 2.27 5.50 3.08 o 8 9 2 2549.76 2521.45 27.65 o -18 10 2 686.27 619.34 10.38 o -15 10 2 603.69 564.61 9.01 o -12 10 2 18.19 22.59 2.26 o -9 10 2 1263.11 1415.72 12.08 o -6 10 2 3050.57 3284.78 25.32 o -3 10 2 145.69 225.64 3.97 o 0 10 2 5.64 5.81 1.07 o 3 10 2 278.42 278.20 5.73 o 6 10 2 92.59 82.79 3.64 o 9 10 2 158.34 188.68 6.86 o -20 11 2 204.75 173.14 6.50 o -17 11 2 26.51 12.74 3.03 o -14 11 2 848.49 840.19 11.37 o -11 11 2 6.17 11.53 1.49 o -8 11 2 987.65 1109.27 9.98 o -5 11 2 18.35 17.14 1.29 o -2 11 2 19.49 19.24 1.49 o 1 11 2 5787.00 5869.65 57.60 o 4 11 2 21.07 20.75 2.57 o 7 11 2 313.02 324.22 7.38 o 10 11 2 20.45 31.78 3.87 o -19 12 2 1.13 3.62 2.97 o -16 12 2 796.51 736.68 10.95 o -13 12 2 849.40 805.08 9.96 o -10 12 2 318.13 263.93 4.48 o -7 12 2 4050.56 4174.94 33.81 o -4 12 2 1884.85 2077.74 17.10 o -1 12 2 10.51 9.13 1.84 o 2 12 2 1376.71 1283.74 15.36 o 5 12 2 2.49 0.65 2.51 o 8 12 2 154.86 161.54 8.13 o -21 13 2 32.62 18.80 4.44 o -18 13 2 0.84 0.00 2.73 o -15 13 2 426.34 456.47 10.34 o -12 13 2 539.57 506.27 8.10 o -9 13 2 519.64 530.18 6.52 o -6 13 2 418.68 400.09 5.20 o -3 13 2 141.80 147.07 3.82 o 0 13 2 593.01 571.20 8.72 o 3 13 2 4.19 2.42 2.51 o 6 13 2 363.70 388.51 10.22 o -20 14 2 50.77 59.43 5.17 o -17 14 2 32.33 36.69 3.08 o -14 14 2 154.19 147.07 5.29 o -11 14 2 796.20 736.34 11.11 o -8 14 2 3243.00 3386.18 30.07 o -5 14 2 603.32 572.76 7.40 o -2 14 2 66.29 62.24 3.10 o 1 14 2 36.58 19.07 2.85 o 4 14 2 5.59 1.69 2.98 o 7 14 2 307.34 319.81 10.94 o -19 15 2 0.06 0.53 3.68 o -16 15 2 141.56 115.14 6.32 o -13 15 2 257.62 250.96 6.74 o -10 15 2 1.81 0.00 2.55 o -7 15 2 675.05 737.47 10.38 o -4 15 2 13.16 15.14 2.69 o -1 15 2 59.75 58.54 3.57 o 2 15 2 4.53 0.00 3.28 o 5 15 2 0.97 8.07 3.89 o -18 16 2 262.34 279.49 8.90 o -15 16 2 72.96 66.57 4.70 o -12 16 2 828.02 786.17 13.49 o -9 16 2 394.26 420.15 9.17 o -6 16 2 288.87 285.60 7.99 o -3 16 2 882.15 841.98 14.60 o 0 16 2 609.08 575.78 11.90 o 3 16 2 0.02 0.16 3.82 o -20 17 2 17.14 18.34 6.48 o -17 17 2 255.68 256.96 8.78 o -14 17 2 48.05 47.23 4.85 o -11 17 2 147.10 151.57 6.48 o -8 17 2 1.42 0.00 3.91 o -5 17 2 386.91 375.71 9.23 o -2 17 2 192.40 219.81 7.69 o 1 17 2 78.44 79.17 6.21 o -19 18 2 136.98 154.20 11.21 o -16 18 2 206.80 208.89 11.87 o -13 18 2 69.30 55.09 11.72 o -10 18 2 86.15 78.78 6.82 o -7 18 2 409.02 464.61 21.40 o -4 18 2 0.08 0.00 4.32 o -1 18 2 38.02 42.17 6.09 o -18 19 2 60.05 59.59 7.93 o -15 19 2 4.14 0.00 5.76 o -12 19 2 843.26 854.92 21.62 o -9 19 2 161.20 150.04 10.70 o -6 19 2 242.51 232.00 10.81 o -3 19 2 40.94 49.42 6.48 o -17 20 2 13.62 25.85 6.82 o -14 20 2 12.56 12.23 5.76 o -11 20 2 149.94 172.52 10.43 o -8 20 2 64.41 55.60 9.17 o -5 20 2 22.55 42.35 6.09 o -13 21 2 0.00 1.97 5.37 o -10 21 2 0.45 2.45 5.37 o -7 21 2 66.08 70.31 7.21 o 1 1 3 3308.66 2918.11 23.95 o -1 2 3 268.28 157.64 2.94 o 2 2 3 139.52 165.06 3.42 o -3 3 3 3796.45 3422.40 28.18 o 0 3 3 1925.72 2225.19 19.79 o 3 3 3 1064.77 898.08 8.41 o -5 4 3 10060.43 10350.58 79.58 o -2 4 3 8898.88 9008.54 93.04 o 1 4 3 7751.70 8008.97 65.65 o 4 4 3 4469.56 3990.99 33.63 o -7 5 3 77.59 156.66 5.21 o -4 5 3 730.14 660.80 6.38 o -1 5 3 1474.14 1699.96 14.76 o 2 5 3 258.56 459.15 5.27 o 5 5 3 14380.34 14871.94 121.52 o -9 6 3 5724.99 6511.05 54.17 o -6 6 3 2404.68 2755.86 19.99 o -3 6 3 1018.42 970.27 10.54 o 0 6 3 3158.12 3945.40 31.24 o 3 6 3 16890.53 17690.25 135.96 o 6 6 3 766.74 777.42 8.68 o -11 7 3 9288.94 9323.72 77.22 o -8 7 3 1859.11 1812.66 15.32 o -5 7 3 34.87 29.89 1.20 o -2 7 3 29.88 41.09 1.22 o 1 7 3 2774.31 2681.74 22.00 o 4 7 3 57.63 58.90 2.12 o 7 7 3 682.98 647.22 9.27 o -13 8 3 20.61 28.55 2.73 o -10 8 3 90.54 73.72 2.29 o -7 8 3 3.70 0.98 0.77 o -4 8 3 8755.93 8175.49 60.12 o -1 8 3 4375.01 4766.24 32.62 o 2 8 3 1725.22 1839.45 16.92 o 5 8 3 476.48 510.02 7.67 o 8 8 3 2276.80 2323.57 25.50 o -15 9 3 1516.77 1482.39 17.46 o -12 9 3 1764.99 1852.49 17.42 o -9 9 3 1104.38 1227.14 10.39 o -6 9 3 144.28 162.13 2.84 o -3 9 3 9360.39 9057.45 63.70 o 0 9 3 276.26 247.35 3.38 o 3 9 3 16.52 16.52 1.66 o 6 9 3 66.07 48.40 3.82 o 9 9 3 852.95 846.53 12.53 o -17 10 3 136.39 176.55 8.58 o -14 10 3 3224.79 3362.65 34.80 o -11 10 3 692.42 597.80 6.79 o -8 10 3 6563.06 6972.92 52.03 o -5 10 3 6670.73 6588.59 46.72 o -2 10 3 3018.67 3268.50 25.35 o 1 10 3 680.08 688.78 8.04 o 4 10 3 48.99 31.05 2.62 o 7 10 3 647.99 801.31 11.63 o 10 10 3 553.21 463.05 11.62 o -19 11 3 1.40 0.00 2.97 o -16 11 3 1618.98 1671.55 19.76 o -13 11 3 4184.45 4087.46 38.12 o -10 11 3 1135.01 1191.23 12.02 o -7 11 3 40.40 12.33 1.51 o -4 11 3 490.73 432.53 6.06 o -1 11 3 444.33 460.68 9.59 o 2 11 3 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124.37 4.17 o 1 4 15 10.16 5.20 2.43 o -4 5 15 63.61 76.38 4.44 o -1 5 15 81.79 107.58 9.71 o -3 6 15 1.27 0.00 3.06 o