#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017502.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_2017502_Fobs loop_ _publ_author_name 'Zhou, Su-Ping' 'Wu, Xu-Xian' 'Zu, Chao' 'Chen, Zi-Lu' 'Liang, Fu-Pei' _publ_section_title ; Poly[\m~8~-4,4'-bipyridine-2,2',6,6'-tetracarboxylato-dilead(II)] ; _journal_coeditor_code EG3035 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m26 _journal_page_last m28 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.203 _cell_angle_gamma 90.000 _cell_length_a 19.6959 _cell_length_b 5.3916 _cell_length_c 14.2090 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file eg3035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090415a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.99 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 240402.25 170661.41 30092.19 o 4 0 0 4635.25 4117.56 768.19 o 6 0 0 6912.05 7283.98 908.25 o 8 0 0 107749.33 112871.04 2867.71 o 10 0 0 187668.39 193839.92 8809.62 o 12 0 0 150070.69 175060.33 2954.35 o 14 0 0 51957.03 57128.96 1776.07 o 16 0 0 10514.15 11647.01 1028.10 o 18 0 0 8884.08 8496.28 828.83 o 20 0 0 27993.51 35478.18 1695.21 o 22 0 0 44610.52 50004.45 2021.55 o 1 1 0 1956.98 1852.93 105.04 o 3 1 0 162453.55 168672.64 5270.80 o 5 1 0 201245.27 200629.98 5262.08 o 7 1 0 157298.17 154521.28 11606.39 o 9 1 0 40633.93 39022.52 3591.88 o 11 1 0 580.19 763.20 171.17 o 13 1 0 14247.16 13235.69 1616.49 o 15 1 0 52551.65 58680.36 1203.60 o 17 1 0 34235.74 40548.63 914.81 o 19 1 0 24446.10 28308.18 987.86 o 21 1 0 6113.70 7199.13 615.69 o 0 2 0 8483.10 8697.46 745.09 o 2 2 0 4055.01 4142.12 114.39 o 4 2 0 3596.36 3885.06 121.89 o 6 2 0 3439.35 3381.89 134.59 o 8 2 0 2452.38 2450.42 190.75 o 10 2 0 454.76 412.51 141.90 o 12 2 0 309.24 85.50 156.23 o 14 2 0 51.18 78.51 164.76 o 16 2 0 4691.12 4186.18 325.55 o 18 2 0 54.54 135.04 305.50 o 20 2 0 684.40 1246.59 355.68 o 1 3 0 18987.85 20606.32 1647.62 o 3 3 0 44801.85 39185.53 474.78 o 5 3 0 46351.32 45235.37 1399.38 o 7 3 0 45280.29 43296.77 977.75 o 9 3 0 11516.37 11205.62 581.87 o 11 3 0 688.02 754.44 135.28 o 13 3 0 6528.60 6014.52 290.53 o 15 3 0 12894.76 12379.05 486.88 o 17 3 0 27623.64 27127.05 1095.97 o 19 3 0 9728.43 9003.17 569.90 o 0 4 0 105083.95 107832.29 1654.78 o 2 4 0 82653.68 71661.00 1267.80 o 4 4 0 19697.82 19130.65 506.99 o 6 4 0 1043.68 953.95 162.30 o 8 4 0 33036.02 31627.49 2081.13 o 10 4 0 75082.44 75281.64 1538.96 o 12 4 0 64999.01 63640.61 2873.85 o 14 4 0 18461.50 18131.41 661.87 o 16 4 0 1223.22 791.29 464.96 o 1 5 0 4461.07 4259.11 346.62 o 3 5 0 32022.67 31402.25 705.99 o 5 5 0 45302.54 46376.25 1666.33 o 7 5 0 34162.62 32785.23 1331.33 o 9 5 0 12682.89 11974.30 984.78 o 11 5 0 65.74 67.39 226.90 o 13 5 0 3391.30 3456.53 593.47 o 0 6 0 1873.79 2223.70 493.84 o 2 6 0 2050.88 2319.58 340.57 o 4 6 0 2819.21 2775.76 418.75 o 6 6 0 4.01 -68.90 233.92 o 8 6 0 1462.19 1612.24 330.65 o -21 1 1 2585.50 2418.74 591.18 o -19 1 1 69.47 -50.06 300.51 o -17 1 1 20922.89 22313.66 1041.14 o -15 1 1 61331.46 58380.45 3402.53 o -13 1 1 50345.53 48794.91 2890.34 o -11 1 1 15089.83 14919.53 651.52 o -9 1 1 942.86 1130.68 170.07 o -7 1 1 859.71 663.15 92.54 o -5 1 1 66930.28 66415.27 3562.67 o -3 1 1 230203.89 232812.44 6265.01 o -1 1 1 78447.27 79558.05 830.10 o 1 1 1 29914.48 27362.26 1900.36 o 3 1 1 1063.56 1098.17 111.26 o 5 1 1 56912.52 59606.69 2628.60 o 7 1 1 100837.98 102367.12 2830.32 o 9 1 1 76842.12 76800.17 2694.85 o 11 1 1 41565.23 46835.45 1588.98 o 13 1 1 161.72 115.16 211.14 o 15 1 1 15489.99 15906.91 1022.35 o 17 1 1 14445.94 17558.65 861.94 o 19 1 1 21380.44 23124.44 2801.29 o 21 1 1 16444.63 19154.80 922.87 o -20 2 1 53765.52 56356.16 1110.52 o -18 2 1 39628.65 38619.30 3250.76 o -16 2 1 23292.84 23596.77 862.55 o -14 2 1 179.06 219.48 144.77 o -12 2 1 50117.15 46530.88 1624.81 o -10 2 1 100620.82 97296.38 2467.23 o -8 2 1 128682.33 134259.77 2148.32 o -6 2 1 127647.41 119637.70 4178.79 o -4 2 1 38259.80 35416.89 3506.61 o -2 2 1 7001.34 5868.25 366.21 o 0 2 1 114934.18 105186.09 2730.03 o 2 2 1 232142.03 230198.50 4029.68 o 4 2 1 239958.42 253155.56 2909.88 o 6 2 1 58675.48 54666.41 1683.46 o 8 2 1 15.56 113.39 122.03 o 10 2 1 38627.07 35821.87 1469.37 o 12 2 1 112569.34 116415.91 4196.94 o 14 2 1 69477.66 72009.07 2326.64 o 16 2 1 33490.82 35640.06 2150.94 o 18 2 1 6935.01 8391.60 1084.42 o 20 2 1 1871.30 2328.24 464.62 o -19 3 1 2487.07 2378.10 449.42 o -17 3 1 19908.96 19894.93 1106.08 o -15 3 1 38739.18 36710.79 1005.41 o -13 3 1 47317.98 44220.87 2507.27 o -11 3 1 22809.05 21236.90 985.97 o -9 3 1 2058.25 2358.99 166.59 o -7 3 1 13781.71 13276.85 537.63 o -5 3 1 72793.84 63021.88 4165.00 o -3 3 1 74154.89 70415.64 761.85 o -1 3 1 66713.85 60148.35 2048.75 o 1 3 1 45420.07 44786.75 1269.91 o 3 3 1 180.46 177.70 67.08 o 5 3 1 38823.97 39034.88 1632.96 o 7 3 1 84780.57 82687.61 723.76 o 9 3 1 74081.09 72913.18 1775.33 o 11 3 1 17456.39 17716.80 640.89 o 13 3 1 3632.18 3627.98 296.24 o 15 3 1 6120.10 6152.20 290.76 o 17 3 1 23177.23 26075.09 1337.11 o 19 3 1 21743.04 25705.43 1417.97 o -18 4 1 1011.13 776.85 525.60 o -16 4 1 20.84 -88.85 273.36 o -14 4 1 602.00 589.13 180.38 o -12 4 1 569.41 740.86 176.82 o -10 4 1 2072.17 1729.75 166.38 o -8 4 1 2798.38 2702.41 177.78 o -6 4 1 1017.34 995.07 174.41 o -4 4 1 884.16 695.32 191.94 o -2 4 1 233.17 102.89 222.47 o 0 4 1 3335.09 2903.82 228.71 o 2 4 1 4221.19 3649.69 289.20 o 4 4 1 2242.73 2080.38 241.14 o 6 4 1 1775.11 1813.63 182.70 o 8 4 1 109.48 134.15 163.46 o 10 4 1 38.96 -65.61 142.57 o 12 4 1 2253.89 2161.32 225.42 o 14 4 1 1382.74 1409.94 241.69 o 16 4 1 1405.56 1431.54 266.95 o -13 5 1 8878.65 8524.27 574.70 o -11 5 1 2521.56 2183.57 266.93 o -9 5 1 915.94 720.59 204.18 o -7 5 1 604.47 484.41 170.04 o -5 5 1 16686.36 15596.33 521.39 o -3 5 1 16114.54 15823.09 548.09 o -1 5 1 9659.31 9141.56 482.28 o 1 5 1 4099.32 3542.68 280.78 o 3 5 1 652.77 393.59 261.36 o 5 5 1 10103.99 9977.68 664.22 o 7 5 1 14542.18 14054.37 526.66 o 9 5 1 8046.28 6990.09 628.12 o 11 5 1 3724.38 3237.95 449.07 o 13 5 1 4.76 153.04 230.46 o -8 6 1 24548.73 27046.92 1181.16 o -6 6 1 14771.25 15845.69 617.00 o -4 6 1 3421.20 3108.02 401.42 o -2 6 1 3037.35 2989.14 332.22 o 0 6 1 21519.52 20675.09 639.89 o 2 6 1 29017.04 34482.77 1286.57 o 4 6 1 22344.42 25317.78 1464.18 o 6 6 1 7175.91 7106.05 466.45 o -22 0 2 256.03 112.63 739.31 o -20 0 2 42910.64 46368.55 1891.59 o -18 0 2 90054.95 91379.77 2382.54 o -16 0 2 84672.09 85091.54 3261.91 o -14 0 2 25054.38 23076.22 3208.49 o -12 0 2 1270.40 1483.16 350.00 o -10 0 2 66277.72 55660.75 868.81 o -8 0 2 157489.78 176701.27 2999.11 o -6 0 2 130672.84 130672.33 5306.56 o -4 0 2 288980.56 295261.41 5702.21 o -2 0 2 9303.14 9783.10 825.95 o 2 0 2 131075.62 132450.89 1763.08 o 4 0 2 218927.09 213322.48 2200.60 o 6 0 2 253110.73 312020.25 3563.70 o 8 0 2 147565.31 177480.41 3199.82 o 10 0 2 2649.57 5036.54 877.93 o 12 0 2 37876.73 41866.27 1700.99 o 14 0 2 78875.53 92523.39 2524.05 o 16 0 2 105369.76 144817.97 3347.11 o 18 0 2 55755.93 73572.81 2370.99 o 20 0 2 6436.44 9524.38 1129.18 o -21 1 2 12554.08 14651.42 847.23 o -19 1 2 14472.85 13267.69 1200.19 o -17 1 2 1754.30 1384.24 279.77 o -15 1 2 26205.06 25575.14 803.17 o -13 1 2 64263.30 64658.73 2153.14 o -11 1 2 89953.40 94749.67 3302.09 o -9 1 2 44787.52 47087.59 587.98 o -7 1 2 368.18 417.04 86.00 o -5 1 2 104542.19 116435.82 3226.72 o -3 1 2 48796.88 45989.94 1366.39 o -1 1 2 94815.30 95961.21 2806.63 o 1 1 2 82843.54 84811.50 2180.05 o 3 1 2 39465.64 40307.23 301.15 o 5 1 2 3069.75 3593.11 238.58 o 7 1 2 42224.99 41791.05 2318.03 o 9 1 2 100210.29 97870.86 4002.05 o 11 1 2 114134.34 119536.21 6171.26 o 13 1 2 37443.30 43657.59 1250.38 o 15 1 2 3623.96 4459.07 589.74 o 17 1 2 8087.41 9175.27 1732.76 o 19 1 2 27283.46 29980.27 3413.53 o 21 1 2 22152.80 24429.81 1005.72 o -22 2 2 111.91 74.05 300.14 o -20 2 2 1813.26 1944.92 380.82 o -18 2 2 43.02 -175.69 306.36 o -16 2 2 1111.22 985.40 237.09 o -14 2 2 174.75 -11.75 212.28 o -12 2 2 294.27 151.76 156.68 o -10 2 2 2350.01 2364.08 139.37 o -8 2 2 2771.31 2738.23 131.11 o -6 2 2 3358.10 4045.96 163.74 o -4 2 2 3526.93 3145.73 80.99 o -2 2 2 1232.71 1411.07 112.02 o 0 2 2 167.06 256.44 68.52 o 2 2 2 3238.03 3160.86 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