#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203081.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_2203081_Fobs loop_ _publ_author_name 'Jian, Fangfang' 'Xiao, Hailian' 'Sun, Pingping' _publ_section_title ; Bis(1-acetophenone-1H-benzotriazole-\kN^3^)dichlorozinc(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m38 _journal_page_last m39 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.700 _cell_angle_beta 94.330 _cell_angle_gamma 90.970 _cell_length_a 9.4490 _cell_length_b 11.2910 _cell_length_c 13.6370 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8415 _[local]_cod_data_source_file na6269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NA1626 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.13 _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 0 679.47 629.28 17.53 o 2 0 0 4291.77 4352.97 82.36 o 3 0 0 1511.60 1542.16 45.93 o 4 0 0 524.66 538.71 27.63 o 5 0 0 343.16 340.75 28.66 o 6 0 0 1375.02 1565.64 56.55 o 7 0 0 80.05 121.82 30.13 o 8 0 0 499.58 528.27 47.22 o 9 0 0 321.80 298.62 47.74 o 10 0 0 300.74 314.77 50.25 o 11 0 0 1.04 51.02 65.27 o -11 1 0 24.46 97.73 37.90 o -10 1 0 1.16 54.99 71.05 o -9 1 0 0.20 55.77 33.50 o -8 1 0 710.83 732.19 52.32 o -7 1 0 2.65 35.05 45.24 o -6 1 0 1741.91 1704.37 58.79 o -5 1 0 1536.77 1563.31 49.99 o -4 1 0 1141.00 1146.24 39.80 o -3 1 0 163.65 170.07 18.82 o -2 1 0 13090.08 13084.80 149.79 o -1 1 0 8904.18 9123.52 97.38 o 0 1 0 9914.06 10224.50 60.53 o 1 1 0 3504.86 3562.16 63.45 o 2 1 0 8220.45 8043.16 119.57 o 3 1 0 5989.32 6048.02 125.79 o 4 1 0 157.98 165.50 22.62 o 5 1 0 5.25 7.60 41.01 o 6 1 0 385.15 436.58 33.50 o 7 1 0 809.75 827.06 46.36 o 8 1 0 1340.18 1235.93 62.59 o 9 1 0 797.25 698.34 57.84 o 10 1 0 86.61 110.33 43.60 o 11 1 0 72.72 -65.18 81.67 o -11 2 0 17.32 71.57 47.48 o -10 2 0 7.85 56.46 72.95 o -9 2 0 229.75 210.65 46.36 o -8 2 0 982.00 934.12 57.84 o -7 2 0 443.43 477.59 41.27 o -6 2 0 472.90 444.27 35.66 o -5 2 0 3963.15 3884.61 94.45 o -4 2 0 537.68 562.11 29.70 o -3 2 0 8861.69 9055.67 159.20 o -2 2 0 11913.63 11436.97 155.48 o -1 2 0 2026.64 2009.56 59.91 o 0 2 0 1162.77 1218.66 44.42 o 1 2 0 2311.71 2230.40 64.06 o 2 2 0 4479.03 4519.85 103.43 o 3 2 0 1187.98 1115.50 37.21 o 4 2 0 6.60 -3.02 27.71 o 5 2 0 1025.96 993.95 44.63 o 6 2 0 42.75 53.18 28.92 o 7 2 0 467.62 537.07 44.89 o 8 2 0 1.39 6.91 33.24 o 9 2 0 108.08 164.81 39.19 o 10 2 0 173.98 229.73 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209.24 26.95 o 1 10 0 141.31 200.98 35.31 o 2 10 0 0.01 73.73 58.45 o 3 10 0 529.30 520.07 51.63 o 4 10 0 2.19 0.00 48.35 o 5 10 0 90.33 -73.47 73.47 o 6 10 0 0.33 0.00 55.51 o -5 11 0 98.40 99.97 72.09 o -4 11 0 48.94 41.27 41.27 o -3 11 0 336.43 351.03 51.37 o -2 11 0 166.54 53.53 87.45 o -1 11 0 15.21 61.56 44.03 o 0 11 0 1.62 -0.70 70.97 o 1 11 0 32.30 3.02 33.58 o 2 11 0 32.60 36.86 66.30 o 3 11 0 66.79 28.75 59.83 o 4 11 0 8.66 -45.07 59.05 o -3 12 0 9.00 -64.84 67.43 o -2 12 0 160.84 192.78 47.91 o -1 12 0 12.39 19.77 60.86 o 0 12 0 2.19 0.24 41.47 o 1 12 0 0.34 10.01 65.61 o 2 12 0 2.03 -55.60 60.09 o -3 -12 1 5.37 41.27 60.17 o -2 -12 1 32.39 19.94 61.38 o -1 -12 1 0.80 -47.91 47.91 o 0 -12 1 10.97 14.93 40.49 o 1 -12 1 111.23 9.58 78.22 o 2 -12 1 54.08 87.11 38.33 o 3 -12 1 36.68 82.62 34.53 o 4 -12 1 235.89 304.84 48.86 o -5 -11 1 0.69 27.71 41.78 o -4 -11 1 71.38 84.61 42.39 o -3 -11 1 0.15 -24.86 59.05 o -2 -11 1 3.71 -53.96 53.96 o -1 -11 1 140.83 103.69 39.97 o 0 -11 1 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