#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230348.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_2230348_Fobs loop_ _publ_author_name 'Appleton, Sarah E.' 'Briand, Glen G.' 'Decken, Andreas' 'Smith, Anita S.' _publ_section_title ; catena-Poly[[bis(pyridine)lead(II)]bis(\m-pentafluorobenzenethiolato)] ; _journal_coeditor_code HG5027 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m714 _journal_volume 67 _journal_year 2011 _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 111.339 _cell_angle_gamma 90.000 _cell_length_a 19.9288 _cell_length_b 5.0416 _cell_length_c 24.9155 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file hg5027Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GB in New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 600.07 _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 10 0 0 96036.52 95927.88 5250.00 o 12 0 0 74489.90 78481.86 3902.70 o 14 0 0 37551.26 36460.86 1881.42 o 16 0 0 27981.79 28432.93 2008.56 o 18 0 0 9599.31 10493.24 812.80 o 20 0 0 18813.26 20371.21 1633.42 o 22 0 0 11753.99 14106.82 1383.33 o 1 1 0 94207.43 111703.61 2692.70 o 3 1 0 23671.60 26512.49 648.12 o 5 1 0 20541.52 23096.02 603.77 o 7 1 0 13425.31 14894.48 440.62 o 9 1 0 22639.13 25838.18 919.49 o 11 1 0 36874.95 39340.13 1650.71 o 13 1 0 17301.98 17406.95 990.45 o 15 1 0 18141.38 17603.41 735.97 o 17 1 0 10191.90 10258.20 353.22 o 19 1 0 1905.78 2197.82 163.97 o 21 1 0 5147.10 5426.39 384.12 o 23 1 0 4544.06 4689.58 358.19 o 0 2 0 40527.95 45217.48 1462.50 o 2 2 0 30448.24 33976.76 832.00 o 4 2 0 25266.47 28196.53 693.73 o 6 2 0 48862.12 56663.41 1380.85 o 8 2 0 23948.64 26570.69 744.15 o 10 2 0 19411.14 21291.94 659.64 o 12 2 0 25237.30 26998.74 1031.65 o 14 2 0 43768.81 46337.58 2028.16 o 16 2 0 13306.64 13507.79 566.03 o 18 2 0 5334.87 5296.89 260.60 o 20 2 0 4180.51 4170.18 207.44 o 22 2 0 3410.72 3337.32 198.59 o 1 3 0 197.67 91.30 55.18 o 3 3 0 88.46 8.54 42.30 o 5 3 0 1229.68 1141.19 78.38 o 7 3 0 1184.06 1199.17 85.02 o 9 3 0 206.78 176.85 74.38 o 11 3 0 22.39 31.26 74.86 o 13 3 0 176.14 175.49 91.14 o 15 3 0 442.30 521.11 107.70 o 17 3 0 143.57 160.67 129.52 o 19 3 0 45.73 119.01 135.09 o 21 3 0 87.51 117.23 211.02 o 0 4 0 514.57 453.99 114.65 o 2 4 0 296.70 321.61 88.72 o 4 4 0 1424.70 1712.89 124.74 o 6 4 0 4056.62 4429.89 197.75 o 8 4 0 1330.03 1441.14 126.70 o 10 4 0 537.14 551.50 111.33 o 12 4 0 1507.52 1495.99 137.63 o 14 4 0 2404.62 2528.32 178.15 o 16 4 0 1215.69 1357.88 185.13 o 18 4 0 555.06 472.83 230.55 o 1 5 0 17622.08 18260.73 748.82 o 3 5 0 9139.86 9114.15 347.38 o 5 5 0 9777.18 9842.37 369.57 o 7 5 0 10046.93 10042.27 465.44 o 9 5 0 8438.73 8308.46 406.16 o 11 5 0 6571.96 6906.12 363.35 o 13 5 0 4318.44 4333.11 287.33 o 15 5 0 3948.71 4384.45 425.94 o 0 6 0 17163.86 16588.21 1008.19 o 2 6 0 6537.25 6545.88 364.24 o 4 6 0 6136.20 5997.16 348.16 o 6 6 0 7458.24 8174.92 593.97 o 8 6 0 6961.12 6908.82 562.71 o -23 1 1 1216.01 1565.05 408.25 o -21 1 1 2213.73 2377.79 299.82 o -19 1 1 1286.04 1477.12 137.43 o -17 1 1 2457.04 2529.46 136.73 o -15 1 1 5509.38 5389.76 214.06 o -13 1 1 3606.39 3600.56 159.15 o -11 1 1 23634.46 25509.15 1274.60 o -9 1 1 24542.54 26589.70 808.04 o -7 1 1 68526.64 78601.00 3520.10 o -5 1 1 12852.23 14440.06 433.47 o -3 1 1 11800.88 13066.11 374.62 o -1 1 1 73933.16 88314.26 2294.16 o 1 1 1 26381.82 31426.23 821.96 o 3 1 1 17395.66 20311.29 520.83 o 5 1 1 11498.69 12482.61 386.79 o 7 1 1 3612.45 4021.99 163.83 o 9 1 1 3588.64 3591.78 145.81 o 11 1 1 8656.99 8944.33 444.34 o 13 1 1 9777.52 9924.02 570.84 o 15 1 1 9658.96 9599.99 358.74 o 17 1 1 3486.87 3658.60 166.30 o 19 1 1 6155.53 5836.40 387.21 o 21 1 1 4167.39 3974.70 259.11 o 23 1 1 2138.14 2376.86 490.42 o -22 2 1 4906.35 4697.28 255.31 o -20 2 1 3667.34 3681.85 221.34 o -18 2 1 5426.86 5740.87 294.88 o -16 2 1 4423.20 4518.38 246.68 o -14 2 1 4975.61 5176.68 260.56 o -12 2 1 10632.80 10949.36 364.49 o -10 2 1 20935.95 22293.15 694.04 o -8 2 1 12319.05 13284.15 386.38 o -6 2 1 12066.28 12502.11 344.40 o -4 2 1 9502.21 10015.10 258.91 o -2 2 1 32198.36 34692.99 849.96 o 0 2 1 29142.35 32045.29 785.40 o 2 2 1 53029.47 60112.02 1459.72 o 4 2 1 39376.68 43495.16 1046.65 o 6 2 1 32285.09 35620.75 902.41 o 8 2 1 33821.84 37273.81 942.46 o 10 2 1 20242.53 21610.71 1032.76 o 12 2 1 6462.58 6821.47 362.57 o 14 2 1 35485.15 36647.74 1315.68 o 16 2 1 10315.82 10207.11 379.17 o 18 2 1 5097.36 4917.28 217.52 o 20 2 1 6118.98 5932.49 257.37 o 22 2 1 4072.01 3980.68 225.58 o -21 3 1 11790.77 11222.93 711.20 o -19 3 1 8592.26 8807.97 582.25 o -17 3 1 11434.26 11518.25 664.31 o -15 3 1 21986.59 22872.38 785.96 o -13 3 1 21321.99 22330.03 763.81 o -11 3 1 25528.02 26604.22 896.56 o -9 3 1 33533.71 35107.66 1163.58 o -7 3 1 50582.38 54461.60 1509.22 o -5 3 1 12003.10 12159.66 347.73 o -3 3 1 48292.41 52386.09 1383.65 o -1 3 1 75192.62 81911.63 2145.82 o 1 3 1 48346.24 52439.84 1282.12 o 3 3 1 64623.05 72483.23 1760.56 o 5 3 1 73195.10 80340.79 2253.86 o 7 3 1 62657.64 69432.71 1911.34 o 9 3 1 38889.06 41256.72 1356.98 o 11 3 1 18410.37 19427.64 664.32 o 13 3 1 51111.32 55112.50 1801.10 o 15 3 1 23086.81 23356.41 1035.94 o 17 3 1 12199.99 12057.54 585.88 o 19 3 1 10311.16 10601.10 536.96 o 21 3 1 7784.54 7795.87 679.94 o -18 4 1 3038.63 3005.03 339.97 o -16 4 1 4196.75 4309.80 298.94 o -14 4 1 5288.82 5277.30 290.09 o -12 4 1 8053.19 8338.45 386.58 o -10 4 1 14390.66 14709.69 610.36 o -8 4 1 12377.55 12693.55 535.97 o -6 4 1 11596.63 12204.33 418.85 o -4 4 1 10758.54 11142.83 385.78 o -2 4 1 9687.63 10016.42 306.16 o 0 4 1 15390.22 16551.95 471.32 o 2 4 1 17339.07 18700.58 608.36 o 4 4 1 10455.44 11182.24 387.88 o 6 4 1 7117.02 7535.87 283.71 o 8 4 1 8551.09 8780.43 341.50 o 10 4 1 8468.02 8472.53 336.39 o 12 4 1 6322.12 6547.12 281.79 o 14 4 1 12679.10 12874.30 483.15 o 16 4 1 6176.34 6428.10 352.75 o 18 4 1 3428.13 3157.43 429.85 o -15 5 1 4680.75 4857.28 445.48 o -13 5 1 4495.89 4553.07 295.04 o -11 5 1 9659.03 9805.11 462.53 o -9 5 1 11351.43 11466.48 518.09 o -7 5 1 12043.97 11905.43 531.47 o -5 5 1 10149.66 10356.52 384.21 o -3 5 1 12423.51 12721.46 451.18 o -1 5 1 21268.51 22336.75 894.45 o 1 5 1 14907.12 15165.48 636.87 o 3 5 1 11801.83 11987.17 431.55 o 5 5 1 10663.59 10993.96 403.46 o 7 5 1 9959.06 10296.13 473.59 o 9 5 1 5927.06 6152.43 334.21 o 11 5 1 7044.17 7444.07 383.96 o 13 5 1 6206.42 6146.55 345.36 o 15 5 1 4415.45 5208.97 461.11 o -8 6 1 99.25 132.86 269.63 o -6 6 1 105.37 78.15 250.09 o -4 6 1 29.17 16.89 162.40 o -2 6 1 18.38 91.59 169.78 o 0 6 1 57.37 40.27 167.15 o 2 6 1 46.54 11.72 163.03 o 4 6 1 42.79 88.02 165.72 o 6 6 1 18.50 25.78 175.44 o 8 6 1 33.27 144.59 273.54 o -22 0 2 16818.25 19808.16 1766.28 o -20 0 2 13035.26 15861.38 1453.67 o -18 0 2 22736.90 23673.91 2299.69 o -16 0 2 29602.72 29688.53 1564.47 o -14 0 2 49386.71 48344.36 2456.48 o -12 0 2 63445.95 63732.02 3185.72 o -10 0 2 37036.48 30364.81 2702.18 o -8 0 2 151559.00 135308.22 9585.60 o -6 0 2 55322.08 44872.19 3243.40 o 4 0 2 221349.55 180547.77 12696.14 o 6 0 2 170800.94 155847.14 11008.01 o 8 0 2 23872.48 22524.32 1443.90 o 10 0 2 25829.01 24289.11 1263.82 o 12 0 2 65235.65 65329.30 3271.24 o 14 0 2 42742.97 43607.05 2233.94 o 16 0 2 34134.77 36094.90 2921.01 o 18 0 2 20750.83 21440.77 2178.55 o 20 0 2 12660.04 12415.22 1129.33 o 22 0 2 8154.54 8111.33 489.75 o -23 1 2 2999.02 3376.26 505.57 o -21 1 2 5823.18 5698.64 317.29 o -19 1 2 8660.55 8561.49 354.48 o -17 1 2 4907.80 4967.91 232.06 o -15 1 2 2637.95 2531.62 153.57 o -13 1 2 21169.39 21760.86 1550.79 o -11 1 2 15832.52 16426.65 837.84 o -9 1 2 21791.35 22407.90 817.60 o -7 1 2 50313.37 54556.35 1410.74 o -5 1 2 18484.44 20322.91 571.59 o -3 1 2 6768.79 7156.67 196.74 o -1 1 2 51189.09 55230.29 1438.43 o 1 1 2 17571.77 19439.32 512.71 o 3 1 2 70091.54 80157.39 2086.97 o 5 1 2 18527.89 21017.87 665.07 o 7 1 2 47482.47 52379.66 2675.75 o 9 1 2 9987.58 9693.32 338.07 o 11 1 2 8109.47 8308.17 476.71 o 13 1 2 25965.67 21063.54 1261.04 o 15 1 2 15338.84 15344.24 1039.69 o 17 1 2 10693.53 10321.85 454.02 o 19 1 2 8454.62 8163.43 390.11 o 21 1 2 6814.99 6308.92 340.05 o 23 1 2 5116.53 5624.53 552.94 o -22 2 2 4375.37 4323.08 317.35 o -20 2 2 4156.89 4287.24 276.35 o -18 2 2 8336.21 8639.51 397.94 o -16 2 2 1779.00 1858.20 213.24 o -14 2 2 5514.86 5523.09 215.68 o -12 2 2 6833.73 6915.21 247.56 o -10 2 2 30018.54 31530.68 884.04 o -8 2 2 41655.25 44554.96 1235.42 o -6 2 2 7797.25 8081.85 215.53 o -4 2 2 9136.54 9012.23 255.43 o -2 2 2 59484.87 67411.48 1760.85 o 0 2 2 42190.12 46606.74 1223.08 o 2 2 2 70708.77 78624.62 1964.80 o 4 2 2 32257.92 36922.94 901.80 o 6 2 2 22797.13 24568.92 627.49 o 8 2 2 11733.47 12376.52 314.25 o 10 2 2 13525.25 13964.55 478.10 o 12 2 2 17279.17 17887.92 728.28 o 14 2 2 7134.91 7200.74 287.17 o 16 2 2 4708.08 4723.44 237.46 o 18 2 2 6693.43 6397.33 259.99 o 20 2 2 4624.24 4715.64 225.62 o 22 2 2 1646.79 1356.59 502.14 o -21 3 2 36.74 7.82 195.39 o -19 3 2 80.95 11.72 179.75 o -17 3 2 142.03 105.51 171.94 o -15 3 2 61.55 134.93 93.23 o -13 3 2 8.15 -32.28 81.04 o -11 3 2 56.10 38.23 73.08 o -9 3 2 761.00 762.31 77.91 o -7 3 2 214.54 220.51 69.65 o -5 3 2 985.00 1157.95 78.82 o -3 3 2 3396.31 3542.52 133.79 o -1 3 2 1350.03 1316.29 83.38 o 1 3 2 102.39 27.65 41.29 o 3 3 2 693.46 807.95 61.60 o 5 3 2 647.07 728.56 113.30 o 7 3 2 16.49 -99.83 66.56 o 9 3 2 111.21 65.66 72.79 o 11 3 2 275.45 333.22 84.94 o 13 3 2 833.13 1121.91 148.38 o 15 3 2 1104.20 1230.70 207.11 o 17 3 2 557.30 539.41 151.30 o 19 3 2 5.52 42.77 116.73 o -18 4 2 1872.17 2240.81 223.36 o -16 4 2 198.92 212.31 146.14 o -14 4 2 1342.00 1666.13 182.31 o -12 4 2 81.86 45.83 121.20 o -10 4 2 293.74 371.23 183.66 o -8 4 2 2179.82 2316.40 145.67 o -6 4 2 802.41 873.35 106.54 o -4 4 2 526.53 609.91 97.01 o -2 4 2 4089.99 4375.24 167.91 o 0 4 2 1244.21 1432.57 103.00 o 2 4 2 1651.18 1739.57 128.56 o 4 4 2 522.32 615.53 96.80 o 6 4 2 1356.82 1421.09 106.76 o 8 4 2 3062.96 2909.22 168.25 o 10 4 2 1675.98 1712.66 142.10 o 12 4 2 1468.53 1627.46 144.56 o 14 4 2 273.53 237.83 116.38 o 16 4 2 120.89 40.98 145.05 o -15 5 2 3988.76 4235.38 295.62 o -13 5 2 6501.65 6520.60 358.70 o -11 5 2 3770.74 3963.54 267.34 o -9 5 2 4461.73 4688.22 287.21 o -7 5 2 7734.25 7990.25 318.54 o -5 5 2 9189.23 9361.20 354.90 o -3 5 2 6203.88 6372.01 269.96 o -1 5 2 8065.12 8462.81 403.39 o 1 5 2 3864.34 3787.84 202.16 o 3 5 2 7239.45 7366.16 299.24 o 5 5 2 8905.66 8684.88 337.63 o 7 5 2 10732.02 10873.74 493.47 o 9 5 2 5388.16 5409.30 311.32 o 11 5 2 5591.75 5517.26 318.92 o 13 5 2 5246.51 5265.54 319.96 o -10 6 2 4168.83 4423.52 461.11 o -8 6 2 7459.16 7389.47 590.06 o -6 6 2 7770.07 7565.32 570.53 o -4 6 2 8502.67 8559.42 474.79 o -2 6 2 8608.41 8919.17 446.09 o 0 6 2 7193.02 6833.70 372.75 o 2 6 2 3963.89 3920.28 277.44 o 4 6 2 7864.04 7522.33 558.80 o 6 6 2 8131.54 7762.32 414.03 o 8 6 2 4132.54 4282.85 445.48 o -23 1 3 2908.52 3294.20 605.69 o -21 1 3 3113.48 3260.78 229.20 o -19 1 3 1394.65 1498.80 167.19 o -17 1 3 3315.44 3477.14 222.83 o -15 1 3 11828.81 11695.26 438.34 o -13 1 3 6867.93 7132.24 476.35 o -11 1 3 9739.01 9857.97 430.78 o -9 1 3 4069.20 4085.44 129.08 o -7 1 3 3188.78 3306.48 105.30 o -5 1 3 57746.75 63766.73 2351.45 o -3 1 3 34897.99 36718.32 1199.13 o -1 1 3 27003.69 29422.88 771.28 o 1 1 3 9256.97 9932.71 246.22 o 3 1 3 15961.40 17451.79 418.21 o 5 1 3 37120.50 41814.95 1333.36 o 7 1 3 26513.05 30343.06 1705.73 o 9 1 3 4484.97 4568.38 207.64 o 11 1 3 6580.00 7052.20 310.69 o 13 1 3 3923.34 3981.78 182.31 o 15 1 3 5816.35 5719.81 200.70 o 17 1 3 4645.54 4582.62 220.12 o 19 1 3 1538.46 1719.05 171.90 o 21 1 3 1529.83 1747.13 201.29 o -22 2 3 4991.04 4654.23 327.11 o -20 2 3 8115.69 8413.21 426.22 o -18 2 3 5937.18 6220.84 373.63 o -16 2 3 13750.73 14407.56 707.20 o -14 2 3 24069.47 24632.31 899.63 o -12 2 3 17619.40 18587.50 679.09 o -10 2 3 19429.61 19789.93 599.56 o -8 2 3 47752.46 49796.21 1387.20 o -6 2 3 29493.30 31470.13 834.51 o -4 2 3 49728.92 55622.16 1457.67 o -2 2 3 11789.95 12790.62 351.57 o 0 2 3 53166.93 59544.79 1558.56 o 2 2 3 43255.79 48583.91 1168.19 o 4 2 3 8598.92 9215.05 237.03 o 6 2 3 43560.95 49339.30 1238.26 o 8 2 3 21089.18 21836.11 702.69 o 10 2 3 13042.89 13560.09 483.47 o 12 2 3 32364.63 33531.66 1092.55 o 14 2 3 14234.33 14137.47 678.35 o 16 2 3 8690.90 9078.72 474.11 o 18 2 3 8877.17 8705.73 292.88 o 20 2 3 9379.65 9494.38 322.56 o -21 3 3 7850.10 7987.35 550.99 o -19 3 3 10565.49 10894.68 683.85 o -17 3 3 10113.25 10363.35 456.25 o -15 3 3 21220.13 22134.81 872.16 o -13 3 3 10438.50 11033.53 464.99 o -11 3 3 25649.33 27489.38 1058.25 o -9 3 3 48393.39 53383.34 1631.24 o -7 3 3 32212.56 34532.18 1068.36 o -5 3 3 30904.82 33131.72 888.00 o -3 3 3 47730.08 52400.09 1383.70 o -1 3 3 23441.57 25328.10 634.60 o 1 3 3 70176.81 77991.41 1896.95 o 3 3 3 41098.12 44749.33 1098.56 o 5 3 3 30587.73 31833.43 858.79 o 7 3 3 22029.67 23354.43 720.38 o 9 3 3 31625.87 32406.70 1720.55 o 11 3 3 23824.57 25535.26 1054.07 o 13 3 3 25639.34 26719.13 1514.24 o 15 3 3 5701.57 5590.00 348.63 o 17 3 3 12382.82 12119.19 492.62 o 19 3 3 8294.72 7960.93 363.80 o -18 4 3 3558.43 3895.79 310.66 o -16 4 3 4355.93 4436.09 272.16 o -14 4 3 7334.56 7399.12 364.24 o -12 4 3 6958.03 7301.43 354.67 o -10 4 3 5975.32 6404.61 318.42 o -8 4 3 14002.68 14956.03 501.48 o -6 4 3 13167.90 13766.30 464.66 o -4 4 3 17258.71 18227.36 594.82 o -2 4 3 14248.92 14469.25 419.21 o 0 4 3 24521.99 25968.11 713.55 o 2 4 3 21739.86 23149.69 740.65 o 4 4 3 15848.64 16384.16 541.25 o 6 4 3 28679.74 30085.73 859.47 o 8 4 3 15399.99 16094.35 611.01 o 10 4 3 7751.13 7843.46 317.59 o 12 4 3 11780.64 12060.41 452.75 o 14 4 3 8629.91 8353.25 564.66 o 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