#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230519.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_2230519_Fobs loop_ _publ_author_name 'Li, Hong-Jin' 'Gao, Zhu-Qing' 'Gu, Jin-Zhong' _publ_section_title ; Di-\m-benzoato-\k^3^O,O':O;\k^3^O:O,O'-bis[(benzoato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')lead(II)] ; _journal_coeditor_code WM2486 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m778 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.760 _cell_angle_beta 87.626 _cell_angle_gamma 71.601 _cell_length_a 9.0110 _cell_length_b 10.9230 _cell_length_c 11.9200 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file wm2486Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.66 _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 0 629.87 737.62 24.83 o 2 0 0 11780.50 14414.65 391.24 o 3 0 0 615.30 708.21 34.72 o 4 0 0 13056.47 14449.62 556.27 o 5 0 0 118.97 80.65 42.39 o 6 0 0 7053.10 7459.27 546.45 o 7 0 0 12.68 18.62 44.23 o 8 0 0 2405.89 2364.21 281.75 o 9 0 0 0.34 1.98 55.44 o 10 0 0 781.43 727.41 94.36 o -10 1 0 514.70 758.93 149.92 o -9 1 0 9.50 0.00 66.54 o -8 1 0 2258.32 2175.99 413.07 o -7 1 0 157.09 145.03 51.66 o -6 1 0 4303.23 3915.61 191.28 o -5 1 0 171.10 201.62 52.73 o -4 1 0 10678.12 11375.11 323.30 o -3 1 0 641.93 653.43 45.49 o -2 1 0 20727.67 22431.77 1620.74 o -1 1 0 3545.81 3924.21 369.64 o 1 1 0 1395.57 1456.85 59.97 o 2 1 0 5758.24 6427.07 259.30 o 3 1 0 477.62 492.48 22.43 o 4 1 0 19361.31 21413.11 480.63 o 5 1 0 265.67 282.98 25.83 o 6 1 0 2179.48 2192.82 91.58 o 7 1 0 178.75 171.39 46.32 o 8 1 0 2258.71 2112.19 190.25 o 9 1 0 36.53 0.00 61.52 o 10 1 0 887.39 707.26 125.63 o -9 2 0 23.93 30.84 67.98 o -8 2 0 1709.18 1543.43 282.27 o -7 2 0 412.10 404.02 117.35 o -6 2 0 2837.29 2403.96 142.69 o -5 2 0 123.72 120.97 36.76 o -4 2 0 8348.24 8458.69 343.79 o -3 2 0 2389.43 2464.80 67.20 o -2 2 0 7982.22 8071.03 186.38 o -1 2 0 693.93 698.81 35.37 o 0 2 0 14722.93 14305.42 389.28 o 1 2 0 1634.26 1605.32 50.78 o 2 2 0 24128.59 24985.17 927.46 o 3 2 0 1087.13 1104.50 36.19 o 4 2 0 14837.64 15284.68 346.61 o 5 2 0 66.70 25.85 18.90 o 6 2 0 5223.12 5458.40 261.08 o 7 2 0 238.32 242.99 46.77 o 8 2 0 2452.09 2440.87 261.08 o 9 2 0 265.76 169.63 64.62 o 10 2 0 918.63 650.36 111.67 o -9 3 0 532.07 427.47 109.08 o -8 3 0 1277.09 1148.68 227.99 o -7 3 0 286.74 293.87 106.50 o -6 3 0 2542.85 2301.60 150.96 o -5 3 0 721.63 692.04 60.23 o -4 3 0 4299.50 4455.25 148.05 o -3 3 0 6653.99 7061.37 170.63 o -2 3 0 12819.73 12906.90 295.38 o -1 3 0 2024.99 2030.86 56.26 o 0 3 0 5088.62 4989.18 139.47 o 1 3 0 2094.02 2085.11 53.82 o 2 3 0 9735.69 9685.16 269.42 o 3 3 0 736.54 699.75 46.36 o 4 3 0 14272.37 14768.48 336.45 o 5 3 0 1111.61 1053.27 44.24 o 6 3 0 5569.58 5505.80 141.43 o 7 3 0 1674.37 1740.90 82.79 o 8 3 0 1585.33 1649.58 115.29 o 9 3 0 695.49 606.94 98.23 o 10 3 0 863.24 620.38 108.57 o -8 4 0 449.79 326.25 81.15 o -7 4 0 558.05 589.25 82.73 o -6 4 0 1824.43 1525.09 134.42 o -5 4 0 1847.97 1774.59 142.69 o -4 4 0 1722.80 1548.30 77.50 o -3 4 0 1191.99 1168.78 48.39 o -2 4 0 3864.21 3799.01 100.57 o -1 4 0 5015.28 5064.01 125.36 o 0 4 0 6484.66 6388.03 152.19 o 1 4 0 11323.35 11194.05 255.56 o 2 4 0 12850.39 12609.38 285.68 o 3 4 0 11194.89 11388.75 313.61 o 4 4 0 8104.11 8470.56 200.23 o 5 4 0 2771.68 2754.82 80.50 o 6 4 0 2919.95 2968.08 89.50 o 7 4 0 1729.29 1813.57 119.94 o 8 4 0 1618.76 1627.46 117.87 o 9 4 0 1525.54 1556.11 129.25 o 10 4 0 810.71 646.23 118.91 o -8 5 0 347.31 253.43 86.45 o -7 5 0 680.84 592.89 96.16 o -6 5 0 1035.26 793.05 127.18 o -5 5 0 1728.50 1728.65 98.67 o -4 5 0 1842.73 1725.23 87.31 o -3 5 0 3582.48 3709.18 126.89 o -2 5 0 5377.37 5604.52 143.43 o -1 5 0 6740.41 6831.55 167.34 o 0 5 0 4615.85 4738.75 119.58 o 1 5 0 18211.05 18429.39 476.46 o 2 5 0 5209.67 5357.66 129.88 o 3 5 0 5399.49 5306.41 153.45 o 4 5 0 891.23 868.12 36.74 o 5 5 0 4331.50 4453.78 144.56 o 6 5 0 1890.95 2014.80 84.39 o 7 5 0 2446.83 2478.12 103.06 o 8 5 0 1136.19 1052.57 99.26 o 9 5 0 653.88 698.96 104.43 o 10 5 0 203.97 192.32 95.12 o -7 6 0 599.61 535.34 97.24 o -6 6 0 498.64 543.86 142.69 o -5 6 0 1782.97 1667.90 100.08 o -4 6 0 706.10 736.79 72.97 o -3 6 0 4026.41 4133.25 151.26 o -2 6 0 1639.32 1664.07 63.61 o -1 6 0 5351.42 5733.04 147.64 o 0 6 0 504.87 585.56 52.23 o 1 6 0 8921.43 8798.24 209.84 o 2 6 0 4015.21 4174.98 107.35 o 3 6 0 7127.74 7191.72 205.41 o 4 6 0 2644.90 2810.04 101.66 o 5 6 0 5621.89 5990.89 187.69 o 6 6 0 1193.85 1247.33 68.74 o 7 6 0 2424.50 2830.83 156.65 o 8 6 0 924.39 924.36 110.63 o 9 6 0 1102.93 1240.75 114.77 o 10 6 0 747.41 581.09 112.70 o -6 7 0 59.97 0.00 129.25 o -5 7 0 1343.83 1212.84 167.50 o -4 7 0 396.87 544.86 76.83 o -3 7 0 3145.23 3438.90 139.10 o -2 7 0 700.30 743.43 50.95 o -1 7 0 5555.05 5734.90 156.59 o 0 7 0 70.21 75.45 30.18 o 1 7 0 6439.77 6295.60 164.06 o 2 7 0 2183.66 2181.16 82.73 o 3 7 0 8165.79 8360.62 342.24 o 4 7 0 776.95 814.76 74.45 o 5 7 0 4465.79 4791.19 161.08 o 6 7 0 1218.26 1214.24 75.04 o 7 7 0 3866.06 4047.04 147.25 o 8 7 0 173.35 121.05 56.90 o 9 7 0 1583.54 1758.77 134.42 o 10 7 0 65.90 35.15 90.99 o -6 8 0 64.46 138.55 136.48 o -5 8 0 976.94 872.66 165.43 o -4 8 0 30.87 0.00 64.10 o -3 8 0 1979.43 1928.55 108.58 o -2 8 0 119.43 104.93 41.89 o -1 8 0 3192.93 3394.02 156.35 o 0 8 0 240.05 188.99 39.72 o 1 8 0 3165.43 3028.13 93.43 o 2 8 0 173.14 141.65 64.11 o 3 8 0 6878.09 6906.87 295.71 o 4 8 0 86.59 111.67 53.77 o 5 8 0 4756.47 5306.25 177.30 o 6 8 0 612.32 643.98 66.68 o 7 8 0 3591.64 3726.90 142.85 o 8 8 0 6.04 0.87 58.28 o 9 8 0 952.55 1105.31 115.80 o 10 8 0 11.38 0.00 98.23 o -4 9 0 33.98 0.00 130.28 o -3 9 0 1178.08 1213.67 103.58 o -2 9 0 57.30 0.00 57.93 o -1 9 0 4348.62 4546.33 244.02 o 0 9 0 8.13 0.00 96.16 o 1 9 0 6295.34 5880.14 281.24 o 2 9 0 74.47 25.85 68.24 o 3 9 0 4782.90 4530.82 216.10 o 4 9 0 51.27 5.66 46.44 o 5 9 0 3860.00 3965.59 147.34 o 6 9 0 2.22 5.81 53.65 o 7 9 0 2791.19 3129.26 134.04 o 8 9 0 26.73 46.77 65.21 o 9 9 0 1084.09 1370.00 135.45 o -2 10 0 9.04 0.00 78.58 o 4 10 0 194.96 223.34 92.02 o 5 10 0 2690.31 3065.70 204.72 o 6 10 0 170.29 256.42 109.60 o 7 10 0 1406.30 1453.75 154.06 o 8 10 0 42.33 109.60 109.60 o 9 10 0 1033.68 1061.88 150.96 o 3 11 0 2264.73 2236.46 181.98 o 4 11 0 209.12 236.78 115.80 o 5 11 0 2012.86 2060.69 169.57 o 6 11 0 116.65 276.07 118.91 o 7 11 0 1147.80 1393.78 168.54 o 8 11 0 98.67 163.37 123.04 o 0 12 0 140.22 325.70 133.38 o 1 12 0 816.37 702.06 140.62 o 2 12 0 532.97 502.51 123.04 o 3 12 0 1021.43 1153.90 164.40 o 4 12 0 168.57 200.59 130.28 o 5 12 0 1126.48 1214.91 170.60 o 6 12 0 368.94 457.01 143.72 o 7 12 0 1046.23 1237.65 177.84 o 2 13 0 644.24 735.15 163.37 o 3 13 0 878.50 711.37 149.92 o 4 13 0 457.39 723.77 164.40 o -3 -13 1 870.70 645.19 165.43 o -7 -12 1 983.30 924.36 167.50 o -6 -12 1 180.36 126.14 119.94 o -5 -12 1 1296.18 1129.09 171.64 o -4 -12 1 148.25 90.99 111.67 o -8 -11 1 37.45 116.84 120.97 o -7 -11 1 1315.73 1526.13 168.54 o -6 -11 1 76.53 136.48 116.84 o -5 -11 1 2332.61 2514.60 195.42 o -9 -10 1 892.46 1049.46 105.25 o -8 -10 1 46.82 62.58 78.06 o -7 -10 1 1393.79 1720.39 105.21 o -6 -10 1 27.66 4.94 64.59 o -5 -10 1 3235.76 3297.31 188.18 o -4 -10 1 21.48 43.43 79.62 o -3 -10 1 2457.41 2437.05 161.30 o -2 -10 1 206.53 226.25 64.96 o -1 -10 1 2678.23 2558.80 128.21 o 0 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89.67 o 3 -8 1 1573.70 1373.10 138.55 o 4 -8 1 15.93 0.00 117.87 o 5 -8 1 833.93 907.10 110.38 o 6 -8 1 96.41 60.05 94.63 o -10 -7 1 214.94 134.42 95.12 o -9 -7 1 1123.90 1320.37 131.31 o -8 -7 1 111.69 171.64 85.82 o -7 -7 1 3524.15 3752.98 143.83 o -6 -7 1 852.09 993.26 73.34 o -5 -7 1 3811.06 3796.71 189.22 o -4 -7 1 1024.48 1062.10 65.69 o -3 -7 1 4641.42 4636.84 154.22 o -2 -7 1 1664.08 1490.11 74.87 o -1 -7 1 8481.12 8091.92 250.76 o 0 -7 1 74.82 99.45 37.22 o 1 -7 1 5063.99 5045.46 138.35 o 2 -7 1 718.80 723.94 78.76 o 3 -7 1 2969.16 2855.80 181.98 o 4 -7 1 282.78 378.43 128.21 o 5 -7 1 1503.20 1458.90 192.83 o 6 -7 1 167.21 240.07 92.16 o -10 -6 1 887.48 890.24 125.11 o -9 -6 1 1429.68 1577.83 135.45 o -8 -6 1 368.63 384.63 84.78 o -7 -6 1 3426.38 3708.27 137.43 o -6 -6 1 2072.28 2254.97 95.24 o -5 -6 1 2071.11 2090.67 124.08 o -4 -6 1 4009.09 4040.29 135.55 o -3 -6 1 8106.19 8136.40 242.18 o -2 -6 1 5126.61 5022.82 127.28 o -1 -6 1 5204.34 4942.50 127.90 o 0 -6 1 615.35 582.49 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