#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018450.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_2018450_Fobs loop_ _publ_author_name 'Zhang, Ming-Xing' 'Chen, Xin' 'Huang, Kun-Lin' 'Zhu, Yi' 'Yang, Shan-Shan' _publ_section_title ; Distinct chiral units from an axially prochiral ligand in a photoluminescent zinc(II)--organic complex ; _journal_coeditor_code EM3046 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m90 _journal_page_last m93 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.602 _cell_angle_beta 87.611 _cell_angle_gamma 66.518 _cell_length_a 9.1340 _cell_length_b 9.6940 _cell_length_c 11.7350 _exptl_crystal_F_000 402.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file em3046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.51 _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 36.10 20.36 2.53 o 2 0 0 9173.15 8308.74 87.02 o 3 0 0 275.92 270.11 6.40 o 4 0 0 98.96 91.68 5.83 o 5 0 0 293.79 299.47 13.53 o 6 0 0 148.29 144.85 12.11 o 7 0 0 2.02 3.45 4.15 o 8 0 0 945.47 990.38 26.19 o 9 0 0 35.05 56.31 13.82 o -9 1 0 95.43 113.12 18.82 o -8 1 0 241.83 240.14 20.56 o -7 1 0 792.14 826.88 22.35 o -6 1 0 250.77 271.08 11.99 o -5 1 0 171.35 184.45 8.90 o -4 1 0 1090.37 978.97 14.70 o -3 1 0 222.57 203.95 11.19 o -2 1 0 242.60 249.35 10.10 o -1 1 0 38.54 31.90 3.08 o 0 1 0 1068.60 1227.08 15.96 o 1 1 0 416.23 537.19 9.55 o 2 1 0 5127.86 4829.08 33.21 o 3 1 0 814.26 826.26 14.54 o 4 1 0 6551.42 5997.07 52.22 o 5 1 0 142.37 139.15 18.83 o 6 1 0 1082.88 1065.61 22.04 o 7 1 0 78.84 88.50 8.68 o 8 1 0 32.76 65.75 13.31 o 9 1 0 4.29 4.77 8.34 o 10 1 0 9.19 22.15 12.78 o -9 2 0 44.61 44.48 14.45 o -8 2 0 98.38 125.27 18.49 o -7 2 0 321.38 329.16 28.17 o -6 2 0 803.06 809.43 20.74 o -5 2 0 37.05 27.00 4.64 o -4 2 0 2.42 8.63 2.56 o -3 2 0 276.32 280.85 13.44 o -2 2 0 53.69 82.15 6.85 o -1 2 0 1921.55 2080.15 20.99 o 0 2 0 3530.45 3555.57 38.27 o 1 2 0 682.66 615.62 8.21 o 2 2 0 1296.87 1247.20 15.37 o 3 2 0 737.16 717.12 10.95 o 4 2 0 989.08 947.76 13.61 o 5 2 0 2064.18 2176.10 24.26 o 6 2 0 62.90 69.56 7.04 o 7 2 0 4.15 5.51 6.85 o 8 2 0 1286.92 1284.32 42.82 o 9 2 0 12.77 16.07 9.93 o 10 2 0 223.19 163.74 21.04 o -8 3 0 125.71 103.72 17.91 o -7 3 0 128.48 138.43 18.38 o -6 3 0 7.08 9.42 4.50 o -5 3 0 693.61 727.80 18.22 o -4 3 0 414.09 423.61 13.65 o -3 3 0 534.93 537.72 18.72 o -2 3 0 2458.77 2461.17 55.61 o -1 3 0 145.21 174.11 5.97 o 0 3 0 5107.37 5224.51 40.96 o 1 3 0 154.27 145.62 4.19 o 2 3 0 66.20 59.55 3.16 o 3 3 0 1202.34 1295.81 14.30 o 4 3 0 1436.05 1414.32 16.18 o 5 3 0 2102.11 2111.95 40.14 o 6 3 0 3627.63 3648.70 132.71 o 7 3 0 13.41 23.67 8.39 o 8 3 0 885.48 865.15 34.28 o 9 3 0 18.11 9.19 9.04 o 10 3 0 4.73 -8.51 7.83 o -7 4 0 94.65 109.57 9.62 o -6 4 0 275.88 286.72 14.16 o -5 4 0 4.69 3.38 3.52 o -4 4 0 521.16 536.06 12.22 o -3 4 0 619.97 572.04 14.80 o -2 4 0 1907.72 1898.17 25.30 o -1 4 0 4264.24 4163.59 43.83 o 0 4 0 358.24 376.79 13.24 o 1 4 0 153.14 141.59 4.11 o 2 4 0 1275.06 1225.14 15.76 o 3 4 0 25.25 24.10 2.95 o 4 4 0 1431.46 1337.28 16.51 o 5 4 0 867.39 865.63 13.82 o 6 4 0 391.73 354.27 13.50 o 7 4 0 230.86 217.66 14.78 o 8 4 0 33.91 37.03 10.94 o 9 4 0 4.19 6.21 9.95 o 10 4 0 220.04 189.83 21.83 o -7 5 0 13.63 15.48 9.25 o -6 5 0 72.07 94.80 15.36 o -5 5 0 94.61 87.07 13.31 o -4 5 0 3.37 10.16 3.28 o -3 5 0 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35.57 12.83 o 0 10 0 103.10 101.95 17.56 o 1 10 0 27.91 14.55 8.59 o 2 10 0 160.59 135.32 17.91 o 3 10 0 22.47 37.19 8.10 o 4 10 0 80.36 67.52 9.84 o 5 10 0 272.23 300.00 15.90 o 6 10 0 60.19 46.89 9.11 o 7 10 0 79.51 79.04 16.12 o 8 10 0 125.91 146.76 20.13 o 2 11 0 5.42 -7.35 7.53 o 3 11 0 109.58 145.68 19.96 o 4 11 0 38.53 26.20 11.49 o 5 11 0 2.70 0.58 8.34 o 6 11 0 37.45 38.70 12.20 o -6 -11 1 119.27 128.68 20.03 o -5 -11 1 9.30 15.89 8.90 o -4 -11 1 53.14 63.93 10.62 o -3 -11 1 62.82 43.73 12.83 o -8 -10 1 101.46 112.97 19.37 o -7 -10 1 2.11 26.12 12.91 o -6 -10 1 184.25 138.15 19.07 o -5 -10 1 198.05 228.72 15.10 o -4 -10 1 18.85 27.96 13.53 o -3 -10 1 52.00 54.62 9.57 o -2 -10 1 179.85 137.57 12.86 o -1 -10 1 129.39 126.42 13.07 o 0 -10 1 99.20 116.27 18.39 o -9 -9 1 61.90 60.27 15.28 o -8 -9 1 192.58 193.57 22.20 o -7 -9 1 124.54 144.06 18.89 o -6 -9 1 10.91 3.97 10.48 o -5 -9 1 276.55 279.48 15.14 o -4 -9 1 264.03 286.42 15.02 o -3 -9 1 2.74 5.59 6.30 o -2 -9 1 103.44 129.96 21.09 o -1 -9 1 37.95 44.89 12.97 o 0 -9 1 43.49 42.71 12.09 o 1 -9 1 67.38 82.35 12.28 o 2 -9 1 45.69 55.09 13.29 o -9 -8 1 93.34 128.55 19.10 o -8 -8 1 32.03 41.76 12.81 o -7 -8 1 55.20 50.62 13.34 o -6 -8 1 198.26 192.66 19.60 o -5 -8 1 114.94 128.45 16.33 o -4 -8 1 449.45 471.75 20.47 o -3 -8 1 129.48 130.06 10.63 o -2 -8 1 78.18 72.55 9.02 o -1 -8 1 450.47 414.79 16.43 o 0 -8 1 192.01 195.44 13.37 o 1 -8 1 1.33 4.19 9.32 o 2 -8 1 68.19 119.28 17.58 o 3 -8 1 86.55 113.39 18.11 o -10 -7 1 310.56 333.58 49.27 o -9 -7 1 3.37 -4.75 5.47 o -8 -7 1 335.87 397.27 24.93 o -7 -7 1 99.74 106.83 15.66 o -6 -7 1 7.03 0.10 8.08 o -5 -7 1 472.58 513.72 31.22 o -4 -7 1 432.72 415.52 14.90 o -3 -7 1 562.34 610.91 18.19 o -2 -7 1 1086.28 1032.43 23.46 o -1 -7 1 33.80 33.50 6.56 o 0 -7 1 829.19 791.77 30.67 o 1 -7 1 230.95 242.35 18.54 o 2 -7 1 70.53 78.56 13.92 o 3 -7 1 77.50 75.05 14.15 o 4 -7 1 58.94 59.49 14.17 o 5 -7 1 68.47 39.58 12.63 o -10 -6 1 94.85 88.96 16.32 o -9 -6 1 229.56 229.69 23.54 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