#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018500.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_2018500_Fobs loop_ _publ_author_name 'Wu, Dan' 'Qin, Na' 'Liu, Qi-Kui' 'Ma, Jian-Ping' 'Dong, Yu-Bin' _publ_section_title ; The structures of three Hg~2~X~4~L~2~ macrocycles {X = Cl, Br and I, and L = 1,2-bis[4-(pyridin-3-yl)phenoxy]ethane} assembled from ether-bridged dipyridyl ligands ; _journal_coeditor_code GZ3208 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m156 _journal_page_last m160 _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 81.812 _cell_angle_beta 78.764 _cell_angle_gamma 81.635 _cell_length_a 9.0205 _cell_length_b 11.0956 _cell_length_c 11.9138 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8227 _[local]_cod_data_source_file gz3208IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111231am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.22 _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 8459.95 8127.62 188.00 o 2 0 0 43.72 88.48 25.13 o 3 0 0 2849.47 2704.70 67.95 o 4 0 0 1184.21 1232.38 36.33 o 5 0 0 2.30 7.56 8.10 o 6 0 0 1572.50 1577.75 78.79 o 7 0 0 2035.45 2019.65 112.74 o 8 0 0 638.26 564.16 64.80 o 9 0 0 381.24 411.19 63.90 o 10 0 0 962.04 973.79 99.74 o -10 1 0 156.12 222.20 64.63 o -9 1 0 1047.78 970.92 92.77 o -8 1 0 225.71 274.70 53.56 o -7 1 0 540.33 520.44 37.31 o -6 1 0 488.70 484.52 28.19 o -5 1 0 2694.19 2838.88 74.89 o -4 1 0 349.40 379.78 16.96 o -3 1 0 20042.08 18988.59 439.19 o -2 1 0 30522.27 29487.56 677.62 o -1 1 0 6324.14 6904.13 324.86 o 0 1 0 2829.56 2930.43 83.60 o 1 1 0 17486.07 19662.53 739.20 o 2 1 0 1614.18 1702.88 53.01 o 3 1 0 1.36 2.53 5.36 o 4 1 0 564.90 642.99 34.63 o 5 1 0 2196.77 2341.68 110.20 o 6 1 0 162.47 155.78 15.68 o 7 1 0 3024.90 3160.63 190.38 o 8 1 0 4108.86 4401.65 219.58 o 9 1 0 1284.54 1427.05 104.74 o 10 1 0 12.06 -6.81 41.01 o -10 2 0 85.89 138.46 63.49 o -9 2 0 43.24 77.02 51.10 o -8 2 0 246.78 262.23 42.12 o -7 2 0 1005.26 1005.09 55.30 o -6 2 0 174.02 185.71 24.01 o -5 2 0 8649.26 8544.67 205.74 o -4 2 0 16216.47 15755.77 368.46 o -3 2 0 113.07 105.66 9.10 o -2 2 0 16288.11 16534.52 490.41 o -1 2 0 15280.25 16491.56 686.79 o 0 2 0 8574.63 9292.53 260.99 o 1 2 0 671.43 638.12 22.76 o 2 2 0 125.32 195.30 20.83 o 3 2 0 4423.94 4594.29 385.18 o 4 2 0 513.88 555.54 21.77 o 5 2 0 6967.06 6395.09 158.36 o 6 2 0 15166.24 15413.77 702.08 o 7 2 0 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0 30755.20 31543.55 879.45 o 2 4 0 16791.69 17447.66 491.69 o 3 4 0 173.04 165.85 26.99 o 4 4 0 10361.35 10324.84 414.06 o 5 4 0 5118.22 4717.11 212.77 o 6 4 0 465.10 434.15 56.19 o 7 4 0 120.29 123.36 24.81 o 8 4 0 75.38 89.60 38.63 o 9 4 0 63.32 53.56 34.78 o 10 4 0 8.49 27.23 37.16 o -9 5 0 363.58 478.09 57.19 o -8 5 0 1275.00 1349.40 160.85 o -7 5 0 927.23 820.60 57.68 o -6 5 0 132.99 137.83 49.87 o -5 5 0 129.20 134.91 26.23 o -4 5 0 2540.55 2587.12 132.63 o -3 5 0 2322.57 2226.95 114.42 o -2 5 0 619.75 547.10 42.90 o -1 5 0 13469.23 14232.66 403.43 o 0 5 0 4849.28 5102.50 151.20 o 1 5 0 6547.31 6191.83 181.96 o 2 5 0 38033.93 40110.20 1119.14 o 3 5 0 5482.86 5727.51 170.88 o 4 5 0 151.71 158.72 32.56 o 5 5 0 128.83 117.05 34.78 o 6 5 0 749.01 654.39 67.18 o 7 5 0 501.32 381.03 73.70 o 8 5 0 520.52 482.69 42.59 o 9 5 0 1542.09 1483.67 89.53 o 10 5 0 549.37 562.52 69.64 o -8 6 0 15.94 8.80 31.74 o -7 6 0 321.15 346.22 52.91 o -6 6 0 607.74 506.01 56.84 o -5 6 0 714.42 655.37 59.80 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10 0 18.74 5.41 36.01 o -2 10 0 1516.63 1531.09 69.07 o -1 10 0 1435.93 1457.55 77.02 o 0 10 0 79.87 104.71 23.91 o 1 10 0 3983.17 4026.46 136.07 o 2 10 0 1953.59 2022.55 116.72 o 3 10 0 200.93 179.06 43.88 o 4 10 0 1385.60 1293.85 92.85 o 5 10 0 1180.79 1077.30 92.03 o 6 10 0 806.49 724.93 82.02 o 7 10 0 66.53 53.07 52.58 o 8 10 0 276.50 307.26 74.64 o -4 11 0 364.85 472.95 68.90 o -3 11 0 517.85 547.18 69.56 o -2 11 0 300.70 343.68 56.51 o -1 11 0 1857.85 2037.36 85.55 o 0 11 0 603.53 618.69 44.45 o 1 11 0 364.35 362.71 52.58 o 2 11 0 1050.78 1008.98 81.61 o 3 11 0 1115.08 1171.71 91.70 o 4 11 0 546.54 520.20 65.54 o 5 11 0 5.07 -11.07 36.99 o 6 11 0 739.09 673.74 83.25 o 7 11 0 545.19 564.24 86.95 o -3 12 0 566.05 644.22 79.07 o -2 12 0 95.19 135.91 47.74 o -1 12 0 262.58 303.24 55.86 o 0 12 0 707.93 835.91 76.61 o 1 12 0 518.01 548.08 65.87 o 2 12 0 342.99 226.06 51.10 o 3 12 0 57.95 41.34 42.57 o 4 12 0 932.48 773.49 80.38 o 5 12 0 612.93 547.59 76.45 o -1 13 0 224.77 220.15 56.02 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