#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228395.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228395_Fobs loop_ _publ_author_name 'Chen, Jing' 'Wang, Xiang-Cheng' 'Li, Chun-Xiang' _publ_section_title ; Bis(\m-5-carboxybenzene-1,3-dicarboxylato)-\k^3^O^1^,O^1'^:O^3^;\k^3^O^3^:O^1^,O^1'^-bis[(2-phenyl-1,3,7,8-tetraazacyclopenta[l]phenanthrene-\k^2^N^7^,N^8^)lead(II)] ; _journal_coeditor_code HY2360 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1651 _journal_page_last m1652 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.820 _cell_angle_beta 72.754 _cell_angle_gamma 68.680 _cell_length_a 9.2776 _cell_length_b 11.4409 _cell_length_c 12.2764 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file hy2360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WW in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.73 _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 3 0 0 13021.17 12752.64 182.86 o 4 0 0 2283.50 2376.82 27.09 o 5 0 0 1567.34 1687.65 63.57 o 6 0 0 1925.88 1972.43 45.13 o 7 0 0 14.63 29.42 22.48 o 8 0 0 410.68 460.30 36.04 o 9 0 0 205.26 235.56 53.93 o 10 0 0 625.83 539.87 61.31 o 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8256.28 122.43 o 4 4 0 16387.88 15984.17 372.40 o 5 4 0 11617.33 10554.68 164.42 o 6 4 0 8076.19 7400.04 120.08 o 7 4 0 4348.81 3923.30 102.03 o 8 4 0 2378.47 2336.40 91.04 o 9 4 0 4115.71 3738.87 170.31 o 10 4 0 787.90 773.83 115.37 o -8 5 0 2124.30 2190.56 114.19 o -7 5 0 559.08 597.25 72.99 o -6 5 0 1315.33 1289.82 54.49 o -5 5 0 494.91 528.97 48.66 o -4 5 0 2803.54 2922.47 54.49 o -3 5 0 3497.53 3645.82 112.23 o -2 5 0 1472.93 1541.38 47.09 o -1 5 0 9081.33 9666.60 127.93 o 0 5 0 8356.82 8583.55 120.86 o 1 5 0 7827.98 8086.76 117.72 o 2 5 0 13018.46 13522.41 155.39 o 3 5 0 14494.30 14503.43 167.17 o 4 5 0 5892.09 5738.59 116.15 o 5 5 0 1918.92 1949.87 62.95 o 6 5 0 2641.50 2604.05 141.27 o 7 5 0 996.36 986.20 51.65 o 8 5 0 76.91 42.38 55.59 o 9 5 0 63.09 14.48 59.58 o 10 5 0 1654.03 1499.63 87.04 o -7 6 0 786.81 730.67 76.91 o -6 6 0 1915.31 1774.47 98.89 o -5 6 0 7765.20 7599.39 114.58 o -4 6 0 1552.88 1493.51 64.36 o -3 6 0 5326.73 5655.17 125.18 o -2 6 0 7156.02 7433.57 127.14 o 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5861.22 5771.55 154.61 o 4 10 0 6867.50 6867.94 167.95 o 5 10 0 3548.68 3557.58 128.71 o 6 10 0 2594.87 2520.83 120.86 o 7 10 0 703.00 648.26 91.82 o 8 10 0 493.41 649.04 90.25 o -2 11 0 3388.87 3344.11 105.17 o -1 11 0 3457.08 3633.71 118.51 o 0 11 0 1809.09 1958.90 131.06 o 1 11 0 2141.94 2210.05 131.85 o 2 11 0 1837.23 1803.51 119.29 o 3 11 0 1187.49 996.72 105.95 o 4 11 0 1132.23 1139.56 92.61 o 5 11 0 0.53 74.56 80.05 o 6 11 0 213.32 216.61 76.91 o 7 11 0 529.86 625.50 88.68 o 8 11 0 1028.86 1014.77 100.46 o -1 12 0 203.79 246.43 71.42 o 0 12 0 357.19 307.65 72.99 o 1 12 0 172.12 149.90 77.70 o 2 12 0 753.99 710.26 116.94 o 3 12 0 1091.39 1141.12 120.08 o 4 12 0 2741.89 2668.38 143.62 o 5 12 0 2540.36 2451.77 125.57 o 6 12 0 2642.62 2686.43 130.28 o 3 13 0 1762.84 1945.56 142.05 o 4 13 0 1559.10 1597.89 127.14 o -6 -12 1 2099.20 2028.75 127.93 o -5 -12 1 2034.58 2020.12 127.93 o -4 -12 1 2776.53 2836.33 145.19 o -3 -12 1 2829.44 2694.28 141.27 o -2 -12 1 2666.85 2555.37 148.33 o 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3041.95 95.75 o -7 -3 1 10256.42 9797.66 135.77 o -6 -3 1 6900.50 7036.52 93.00 o -5 -3 1 3539.33 3074.13 92.61 o -4 -3 1 6507.44 6342.11 88.68 o -3 -3 1 286.48 561.93 45.52 o -2 -3 1 79.05 131.06 46.30 o -1 -3 1 356.10 396.33 40.03 o 0 -3 1 931.86 959.83 44.73 o 1 -3 1 946.01 1036.74 46.30 o 2 -3 1 9330.43 9767.84 73.77 o 3 -3 1 13099.99 13075.30 71.85 o 4 -3 1 10616.63 10944.76 80.44 o 5 -3 1 11543.91 11544.38 66.67 o 6 -3 1 6539.65 6673.67 69.98 o 7 -3 1 2962.53 3119.22 64.14 o 8 -3 1 2206.12 2201.67 126.75 o 9 -3 1 1415.04 1324.87 123.22 o -10 -2 1 1257.62 1165.64 68.43 o -9 -2 1 2087.81 1933.74 75.74 o -8 -2 1 188.72 157.76 39.65 o -7 -2 1 400.73 394.52 43.95 o -6 -2 1 11.93 20.41 26.57 o -5 -2 1 1661.17 1715.40 36.58 o -4 -2 1 4393.94 4050.05 94.57 o -3 -2 1 6687.32 6527.33 72.20 o -2 -2 1 9325.29 9414.67 104.38 o 1 -2 1 19387.16 18851.32 120.86 o 2 -2 1 13608.77 13343.43 76.91 o 3 -2 1 4712.63 4844.23 36.02 o 4 -2 1 5153.50 5394.17 49.44 o 5 -2 1 1383.28 1497.31 30.88 o 6 -2 1 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