#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016226.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_2016226_Fobs loop_ _publ_author_name 'Zhang, Xiang-Dong' 'Ge, Chun-Hua' 'Yu, Fang' 'Liu, Qi-Tao' 'Zhu, Miao-Li' _publ_section_title ; Formation of a one-dimensional water chain containing two linking patterns of planar water tetramers ; _journal_coeditor_code AV3107 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m519 _journal_page_last m521 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.336 _cell_angle_beta 108.426 _cell_angle_gamma 107.536 _cell_length_a 10.2082 _cell_length_b 10.3481 _cell_length_c 12.4101 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file av3107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZX92-2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.12 _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' 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 1436.31 1473.11 19.77 o 2 0 0 4006.23 4421.41 55.04 o 3 0 0 1066.84 1189.26 19.99 o 4 0 0 6204.98 6774.53 85.45 o 5 0 0 272.50 350.60 11.49 o 6 0 0 349.66 337.14 9.47 o 7 0 0 47.86 44.11 4.50 o 8 0 0 2.70 4.91 4.75 o 9 0 0 69.21 66.81 10.39 o -11 1 0 112.66 120.78 14.77 o -10 1 0 1.13 0.00 4.16 o -9 1 0 499.94 448.65 21.47 o -8 1 0 22.36 24.18 4.37 o -7 1 0 10.23 13.16 4.41 o -6 1 0 677.43 701.83 18.45 o -5 1 0 1894.75 1779.09 31.17 o -4 1 0 390.58 396.35 11.46 o -3 1 0 556.11 592.57 13.16 o -2 1 0 424.54 435.89 9.76 o -1 1 0 5125.96 5503.14 48.12 o 0 1 0 104.70 90.49 2.75 o 1 1 0 4019.19 4410.49 40.16 o 2 1 0 497.34 513.19 7.82 o 3 1 0 1022.81 981.81 29.91 o 4 1 0 649.12 728.63 11.98 o 5 1 0 768.46 779.80 13.56 o 6 1 0 238.77 220.82 11.71 o 7 1 0 229.88 205.38 12.97 o 8 1 0 0.42 0.00 3.68 o 9 1 0 587.66 604.00 25.50 o -11 2 0 18.14 28.68 8.82 o -10 2 0 206.76 190.37 15.11 o -9 2 0 108.55 107.34 9.98 o -8 2 0 52.92 50.03 7.37 o -7 2 0 31.55 31.01 5.64 o -6 2 0 2362.32 2432.62 42.16 o -5 2 0 2928.66 3205.38 49.43 o -4 2 0 3278.07 3410.74 49.84 o -3 2 0 1318.67 1443.43 18.27 o -2 2 0 699.89 708.17 10.47 o -1 2 0 22.73 20.62 2.69 o 0 2 0 8708.92 9394.55 65.46 o 1 2 0 594.41 610.38 14.07 o 2 2 0 277.12 306.25 5.45 o 3 2 0 195.47 172.90 5.18 o 4 2 0 5377.97 5851.90 145.94 o 5 2 0 269.05 222.87 7.34 o 6 2 0 313.81 283.47 13.98 o 7 2 0 487.49 491.12 19.58 o 8 2 0 1.53 0.00 4.82 o 9 2 0 163.56 151.79 14.86 o 10 2 0 208.23 222.01 18.67 o -11 3 0 56.03 59.89 11.34 o -9 3 0 165.18 163.57 11.59 o -8 3 0 168.53 162.22 11.21 o -7 3 0 36.67 27.14 5.64 o -6 3 0 269.75 223.90 11.18 o -5 3 0 276.56 246.25 11.11 o -4 3 0 2045.18 2014.23 25.37 o -3 3 0 33.64 36.92 3.21 o -2 3 0 1140.85 1232.47 16.18 o -1 3 0 12476.85 13677.79 94.82 o 0 3 0 6831.19 7401.93 53.64 o 1 3 0 160.69 158.12 4.23 o 2 3 0 1061.16 1035.68 14.94 o 3 3 0 231.75 220.85 5.57 o 4 3 0 1302.02 1349.59 16.20 o 5 3 0 123.50 125.87 7.35 o 6 3 0 825.71 855.25 18.52 o 7 3 0 53.23 42.13 8.60 o 8 3 0 163.30 176.29 15.65 o 9 3 0 2.47 0.00 3.78 o -10 4 0 76.12 78.46 10.26 o -9 4 0 440.32 436.62 19.14 o -8 4 0 177.21 184.98 12.31 o -7 4 0 200.81 176.32 11.40 o -6 4 0 148.98 139.96 9.82 o -5 4 0 680.44 624.20 13.64 o -4 4 0 14.50 26.48 7.30 o -3 4 0 507.51 504.25 10.66 o -2 4 0 1218.50 1283.18 14.35 o -1 4 0 6992.87 7264.15 54.23 o 0 4 0 1327.35 1407.98 15.73 o 1 4 0 4235.59 4545.87 58.12 o 2 4 0 87.84 96.11 5.27 o 3 4 0 1849.79 1801.22 22.55 o 4 4 0 870.92 862.59 17.01 o 5 4 0 1734.89 1723.10 27.54 o 6 4 0 1.49 3.05 5.16 o 7 4 0 378.72 379.88 20.84 o 8 4 0 45.87 64.11 11.24 o 9 4 0 292.58 313.26 22.17 o -11 5 0 0.27 1.23 6.14 o -10 5 0 623.39 688.63 26.20 o -9 5 0 3.49 4.88 5.57 o -8 5 0 645.75 583.91 22.13 o -7 5 0 160.49 166.72 12.03 o -6 5 0 657.13 676.76 21.82 o -5 5 0 20.49 17.08 3.42 o -4 5 0 270.76 246.22 8.52 o -3 5 0 457.81 428.09 10.50 o -2 5 0 316.77 291.98 6.95 o -1 5 0 745.08 781.15 11.25 o 0 5 0 191.48 179.43 7.94 o 1 5 0 21.45 21.95 8.50 o 2 5 0 2040.18 1994.59 37.16 o 3 5 0 702.47 741.39 12.01 o 4 5 0 2072.66 2221.13 48.33 o 5 5 0 2.15 0.00 5.32 o 6 5 0 743.63 720.75 29.03 o 7 5 0 71.73 73.21 12.22 o 8 5 0 121.03 144.58 16.59 o -11 6 0 341.11 383.63 21.10 o -10 6 0 64.09 82.21 11.40 o -9 6 0 343.75 283.66 16.75 o -8 6 0 116.51 135.33 12.12 o -7 6 0 867.64 900.69 27.58 o -6 6 0 11.28 9.31 3.50 o -5 6 0 758.19 706.06 28.07 o -4 6 0 1.15 0.00 2.37 o -3 6 0 657.03 629.71 13.69 o -2 6 0 1468.71 1607.29 19.01 o -1 6 0 424.73 353.31 8.06 o 0 6 0 3.42 3.76 2.21 o 1 6 0 7.99 4.79 2.41 o 2 6 0 2.78 2.58 2.43 o 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12.63 o -3 11 0 122.16 137.76 11.04 o -2 11 0 0.48 0.00 5.12 o -1 11 0 454.77 467.66 25.76 o 0 11 0 92.09 62.78 13.73 o 1 11 0 183.86 180.13 18.95 o -6 12 0 772.64 762.31 32.56 o -5 12 0 27.21 21.57 9.86 o -4 12 0 286.63 336.27 21.25 o -3 12 0 0.06 0.00 5.11 o -2 12 0 331.02 364.45 24.62 o 2 -12 1 88.46 82.21 15.05 o 3 -12 1 604.22 603.49 26.64 o 4 -12 1 44.94 56.45 12.41 o 5 -12 1 181.57 190.90 17.60 o -1 -11 1 136.87 170.15 18.48 o 0 -11 1 70.37 72.42 13.22 o 1 -11 1 61.83 72.20 13.35 o 2 -11 1 432.89 444.40 21.30 o 3 -11 1 58.56 75.26 8.54 o 4 -11 1 4.68 7.54 4.70 o 5 -11 1 456.49 434.38 18.18 o 6 -11 1 34.61 35.95 7.11 o 7 -11 1 186.05 194.91 12.55 o -3 -10 1 75.92 58.22 13.70 o -2 -10 1 250.08 241.18 19.90 o -1 -10 1 206.58 156.49 16.18 o 0 -10 1 348.30 309.79 20.43 o 1 -10 1 41.66 49.53 7.59 o 2 -10 1 30.62 31.40 7.57 o 3 -10 1 3.67 9.07 3.72 o 4 -10 1 407.98 406.74 14.41 o 5 -10 1 168.45 169.81 10.57 o 6 -10 1 526.71 535.39 18.81 o 7 -10 1 10.15 7.35 4.75 o 8 -10 1 114.87 131.77 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