#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181005 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208532.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_2208532_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Billing, David G.' _publ_section_title ; 1-Naphthylammonium triiodoplumbate(II) ; _journal_coeditor_code BT2043 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m904 _journal_page_last m906 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.5463 _cell_length_b 7.8944 _cell_length_c 25.5216 _exptl_crystal_F_000 2544.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bt2043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4as51_s in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1010.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 467465.44 464640.06 15568.18 o 4 0 0 44134.07 46767.07 628.29 o 6 0 0 67755.36 70290.87 1374.93 o 8 0 0 10737.96 10526.23 586.99 o 10 0 0 152690.36 151346.19 1946.21 o 12 0 0 427472.72 400234.50 3759.35 o 14 0 0 52588.52 54691.02 2122.57 o 16 0 0 716.90 77.64 1262.88 o 18 0 0 13015.56 13721.78 2049.34 o 2 1 0 2292.70 2676.59 181.09 o 4 1 0 509589.19 510287.06 12452.53 o 6 1 0 950.20 1407.35 269.40 o 8 1 0 235414.50 225425.86 6541.49 o 10 1 0 9527.69 9441.42 528.08 o 12 1 0 1169.88 2226.20 455.06 o 14 1 0 0.63 159.55 627.10 o 16 1 0 14908.49 15970.97 1519.57 o 18 1 0 190.59 -868.39 1184.07 o 0 2 0 2402.51 3733.34 339.11 o 2 2 0 31875.64 30929.17 836.61 o 4 2 0 72505.71 71263.51 3417.99 o 6 2 0 30057.14 30084.27 1067.99 o 8 2 0 27358.52 26701.16 1475.60 o 10 2 0 10708.28 10775.11 1050.85 o 12 2 0 152.72 -492.59 492.59 o 14 2 0 3232.51 2806.57 781.49 o 16 2 0 8170.73 10544.05 1373.73 o 18 2 0 330.06 406.78 1253.45 o 2 3 0 25215.31 25041.09 903.87 o 4 3 0 50033.81 47760.05 2499.18 o 6 3 0 3.10 843.34 548.03 o 8 3 0 44824.71 42572.73 1516.74 o 10 3 0 3826.99 3905.66 561.07 o 12 3 0 276.44 -14.81 518.68 o 14 3 0 169.55 -338.78 650.40 o 16 3 0 1383.26 1937.02 1216.46 o 0 4 0 810264.69 842488.81 57061.31 o 2 4 0 211428.17 219089.17 5790.62 o 4 4 0 2079.41 2365.74 347.89 o 6 4 0 10266.03 9697.64 616.23 o 8 4 0 6064.89 6740.30 580.98 o 10 4 0 52762.92 49859.41 3110.41 o 12 4 0 160258.97 152423.73 4649.72 o 14 4 0 21966.15 21652.81 1592.09 o 16 4 0 337.98 23.81 1096.13 o 2 5 0 40787.50 40390.04 1461.97 o 4 5 0 189113.63 183705.33 7626.21 o 6 5 0 322.86 752.71 400.62 o 8 5 0 118749.52 113902.19 6846.88 o 10 5 0 4481.70 4132.04 968.77 o 12 5 0 466.68 1332.17 1201.75 o 14 5 0 44.22 -611.68 1057.77 o 0 6 0 3757.64 4421.27 474.56 o 2 6 0 46543.14 46540.39 911.55 o 4 6 0 145331.03 145093.39 9781.27 o 6 6 0 80052.55 77636.58 5501.25 o 8 6 0 80912.56 86435.23 2329.19 o 14 6 0 8956.71 8457.10 1426.62 o 2 7 0 497.82 539.54 293.64 o 4 7 0 902.81 1378.39 500.08 o 6 7 0 108.76 -347.76 678.97 o 8 7 0 95.24 952.21 831.11 o 0 8 0 31354.91 32172.58 1101.67 o 2 8 0 7233.37 7485.35 582.50 o 4 8 0 623.50 84.88 737.01 o 6 8 0 666.22 288.80 823.97 o 8 8 0 111.77 107.64 901.50 o 2 9 0 5857.67 6048.98 1536.16 o 4 9 0 17989.33 17267.98 896.26 o 1 1 1 114.34 189.07 72.06 o 2 1 1 711.56 622.19 75.23 o 3 1 1 75252.91 79651.42 816.92 o 4 1 1 94845.43 97533.32 944.76 o 5 1 1 96139.23 97308.84 2104.54 o 6 1 1 132.82 186.14 166.82 o 7 1 1 48511.93 45627.09 700.21 o 8 1 1 21375.03 21501.14 382.26 o 9 1 1 39067.70 38575.66 708.61 o 10 1 1 589.57 578.61 216.32 o 11 1 1 3404.07 3476.92 414.62 o 12 1 1 20.74 -170.88 295.72 o 13 1 1 28.34 78.27 365.27 o 14 1 1 370.52 735.93 454.10 o 15 1 1 2530.61 2716.94 541.49 o 16 1 1 2444.95 2466.36 653.95 o 17 1 1 4357.08 4821.25 856.11 o 18 1 1 57.79 -287.25 856.27 o 0 2 1 20951.47 20103.12 593.62 o 1 2 1 26179.47 28884.56 544.36 o 2 2 1 20136.13 20090.83 487.82 o 3 2 1 598626.44 661350.50 3957.72 o 4 2 1 91204.63 92081.06 3744.09 o 5 2 1 502140.66 535237.75 3276.99 o 6 2 1 39102.77 37133.09 1941.50 o 7 2 1 237717.95 230183.22 2665.86 o 8 2 1 45930.19 44340.39 1232.04 o 9 2 1 207256.92 201130.63 4720.16 o 10 2 1 9548.04 8956.81 535.03 o 11 2 1 1153.79 847.19 298.38 o 12 2 1 2861.19 2898.45 391.63 o 13 2 1 720.21 964.47 423.87 o 14 2 1 1303.15 1392.29 534.35 o 15 2 1 59982.26 60790.23 1806.98 o 16 2 1 8011.21 7197.88 888.33 o 17 2 1 20223.37 21460.24 1333.60 o 18 2 1 1748.37 3995.49 924.64 o 1 3 1 1028.34 1057.88 176.86 o 2 3 1 1395.77 1484.01 280.69 o 3 3 1 158643.72 165436.38 6970.66 o 4 3 1 25763.39 25730.12 678.47 o 5 3 1 132007.83 136189.61 3217.15 o 6 3 1 515.26 909.20 216.65 o 7 3 1 101135.74 98926.83 1849.43 o 8 3 1 16678.34 16633.63 700.86 o 9 3 1 53789.43 50593.05 1390.84 o 10 3 1 1344.80 1295.07 334.77 o 11 3 1 4497.60 5095.23 430.35 o 12 3 1 139.08 -53.01 370.03 o 13 3 1 98.47 -135.09 404.93 o 14 3 1 16.89 -191.13 515.63 o 15 3 1 4791.05 7581.87 1554.09 o 16 3 1 3120.96 5052.91 853.13 o 17 3 1 6768.66 7236.53 993.92 o 0 4 1 57291.89 58461.65 1725.59 o 1 4 1 202844.55 209010.56 7168.88 o 2 4 1 9082.09 9814.59 316.02 o 3 4 1 19405.22 19965.19 666.99 o 4 4 1 907.26 743.80 209.83 o 5 4 1 17902.82 17483.52 487.14 o 6 4 1 3384.89 4348.02 314.27 o 7 4 1 22660.43 21496.60 579.37 o 8 4 1 553.68 458.18 284.25 o 9 4 1 7638.27 7731.76 557.76 o 10 4 1 3179.40 3108.54 512.79 o 11 4 1 51026.45 49409.04 988.50 o 12 4 1 9606.78 9506.35 600.48 o 13 4 1 30855.31 29835.52 1212.28 o 14 4 1 1948.90 1647.90 668.24 o 15 4 1 1338.97 1612.88 682.04 o 16 4 1 68.50 -716.85 737.78 o 1 5 1 254.73 136.71 145.64 o 2 5 1 706.20 602.59 196.89 o 3 5 1 6774.20 6303.32 325.06 o 4 5 1 30.06 267.86 240.56 o 5 5 1 1544.54 1854.49 288.59 o 6 5 1 124.55 -142.45 267.86 o 7 5 1 1159.13 1405.63 318.44 o 8 5 1 56.20 66.93 329.84 o 9 5 1 873.21 1134.58 370.04 o 10 5 1 64.09 170.42 597.72 o 11 5 1 13.79 938.74 1795.71 o 12 5 1 0.45 1242.45 825.02 o 13 5 1 566.60 869.90 751.39 o 14 5 1 52.65 221.12 739.27 o 15 5 1 254.07 152.12 742.12 o 0 6 1 2083.63 2458.59 314.33 o 1 6 1 4214.48 4543.14 211.87 o 2 6 1 906.98 815.28 193.18 o 3 6 1 56715.56 53821.02 1083.63 o 4 6 1 9857.77 9868.14 653.81 o 5 6 1 58803.73 57969.52 1962.20 o 6 6 1 6317.49 6394.82 437.12 o 7 6 1 38763.46 36037.50 1667.88 o 8 6 1 6121.36 7178.88 888.29 o 9 6 1 21164.00 20638.15 2746.24 o 12 6 1 617.94 856.05 2114.75 o 13 6 1 146.83 982.23 1530.79 o 14 6 1 172.31 671.66 881.25 o 1 7 1 473.29 450.17 205.42 o 2 7 1 500.72 368.14 214.63 o 3 7 1 34581.06 33047.41 764.74 o 4 7 1 7227.88 7732.10 478.23 o 5 7 1 21289.99 21614.98 2424.55 o 6 7 1 103.66 -110.23 494.01 o 7 7 1 19420.50 19295.23 989.31 o 8 7 1 4619.12 4233.48 667.74 o 9 7 1 12581.83 14706.84 1028.29 o 10 7 1 389.26 158.37 937.78 o 0 8 1 19982.11 21920.95 855.94 o 1 8 1 99977.52 103935.66 1859.03 o 2 8 1 5696.06 6497.83 433.80 o 3 8 1 14471.62 14991.78 551.58 o 4 8 1 916.18 1144.95 382.74 o 5 8 1 11422.39 10541.35 895.01 o 6 8 1 2241.20 2231.31 615.31 o 7 8 1 12167.95 11256.75 969.15 o 8 8 1 800.74 475.12 658.01 o 9 8 1 8921.33 8581.69 1568.67 o 1 9 1 50.00 -206.81 366.85 o 2 9 1 7.51 648.49 370.96 o 3 9 1 403.13 515.62 407.67 o 4 9 1 288.57 171.25 368.31 o 5 9 1 592.94 484.16 470.19 o 0 0 2 688923.44 399220.97 208088.47 o 1 0 2 334952.03 355952.28 3398.23 o 2 0 2 183704.55 189732.94 1525.39 o 3 0 2 97131.78 95557.67 1200.43 o 4 0 2 64356.64 64152.91 584.60 o 5 0 2 52746.93 49285.07 1328.64 o 6 0 2 155628.55 143304.45 2279.47 o 7 0 2 58426.71 57572.58 691.89 o 8 0 2 39732.47 38325.53 1249.94 o 9 0 2 6955.04 7653.91 414.49 o 10 0 2 46668.41 46301.87 799.88 o 11 0 2 98993.06 93982.83 2584.32 o 12 0 2 131155.17 124552.30 2853.69 o 13 0 2 81822.26 84990.49 1730.63 o 14 0 2 16160.94 16625.69 2485.92 o 15 0 2 2528.38 2524.90 766.33 o 16 0 2 1385.99 1647.28 800.63 o 17 0 2 3570.43 4211.23 910.96 o 18 0 2 16989.04 23459.41 1668.49 o 1 1 2 2013.31 1807.09 78.81 o 2 1 2 4968.56 5099.79 298.22 o 3 1 2 24065.81 26650.44 797.10 o 4 1 2 125171.91 131290.77 999.06 o 5 1 2 32571.95 32583.49 840.11 o 6 1 2 7304.04 7554.02 252.39 o 7 1 2 25445.94 24727.71 812.03 o 8 1 2 58388.52 57421.51 811.94 o 9 1 2 15849.40 15859.43 388.77 o 10 1 2 2323.26 2618.72 255.02 o 11 1 2 547.37 829.75 257.41 o 12 1 2 1391.47 1613.89 308.80 o 13 1 2 1174.10 1081.78 480.49 o 14 1 2 2238.96 2004.97 436.31 o 15 1 2 1950.39 1653.10 510.67 o 16 1 2 1418.17 1294.98 665.65 o 17 1 2 2816.06 3132.38 836.73 o 18 1 2 1.02 -467.11 996.18 o 0 2 2 2765.13 2968.59 312.21 o 1 2 2 453.48 516.54 133.31 o 2 2 2 33499.22 32990.38 1611.76 o 3 2 2 20989.61 20296.65 533.55 o 4 2 2 25177.52 26213.08 2091.14 o 5 2 2 22222.84 23628.44 1141.04 o 6 2 2 5595.61 5623.58 431.62 o 7 2 2 13859.77 13418.98 672.34 o 8 2 2 25400.35 25747.33 460.68 o 9 2 2 10102.66 9662.20 423.13 o 10 2 2 6508.15 5958.34 337.85 o 11 2 2 206.09 170.50 293.09 o 12 2 2 209.69 606.90 348.85 o 13 2 2 576.58 752.12 413.49 o 14 2 2 2458.69 1764.05 542.18 o 15 2 2 2015.19 1659.74 614.08 o 16 2 2 2535.11 4292.85 811.51 o 17 2 2 802.54 1357.35 832.42 o 18 2 2 399.78 851.28 861.94 o 1 3 2 2573.07 2606.48 215.05 o 2 3 2 8.86 -141.21 153.91 o 3 3 2 6481.44 6543.61 294.28 o 4 3 2 14213.91 14544.74 391.92 o 5 3 2 8976.53 9448.24 365.86 o 6 3 2 2.60 469.54 245.05 o 7 3 2 6911.55 6580.03 376.65 o 8 3 2 11814.30 12039.10 460.41 o 9 3 2 3686.63 4045.24 458.93 o 10 3 2 8.49 -197.39 315.77 o 11 3 2 20.33 -114.53 339.54 o 12 3 2 45.89 306.88 374.09 o 13 3 2 352.31 615.26 418.03 o 14 3 2 301.32 227.51 589.37 o 15 3 2 69.81 -501.03 695.25 o 16 3 2 312.32 -176.30 741.50 o 17 3 2 958.59 -834.21 835.65 o 0 4 2 370273.75 397621.28 19375.10 o 1 4 2 179194.91 180936.39 2742.91 o 2 4 2 63107.49 60250.58 1472.83 o 3 4 2 3985.62 4274.64 231.43 o 4 4 2 2839.77 3212.94 261.49 o 5 4 2 20114.08 20741.89 629.45 o 6 4 2 46700.52 45848.86 990.71 o 7 4 2 15488.88 15758.50 527.56 o 8 4 2 15016.40 14411.95 929.91 o 9 4 2 2195.73 2276.86 374.65 o 10 4 2 20911.96 22386.88 1489.03 o 11 4 2 42062.14 40262.83 1231.79 o 12 4 2 52352.88 49062.34 1076.50 o 13 4 2 32471.90 32790.00 1988.70 o 14 4 2 5190.45 4932.83 728.92 o 15 4 2 1124.94 302.21 707.31 o 16 4 2 759.66 440.09 748.41 o 1 5 2 3520.30 4167.37 208.55 o 2 5 2 16.93 41.63 157.05 o 3 5 2 9515.77 8804.99 462.33 o 4 5 2 36486.43 35608.99 975.30 o 5 5 2 25817.92 25525.92 1021.44 o 6 5 2 38.26 -9.13 270.44 o 7 5 2 15155.53 14802.55 647.61 o 8 5 2 28522.63 28286.88 956.82 o 9 5 2 9159.18 9562.75 665.40 o 10 5 2 489.34 -162.54 565.43 o 11 5 2 373.01 -1583.67 1805.18 o 12 5 2 919.65 -845.76 1483.44 o 13 5 2 358.53 1678.46 757.87 o 14 5 2 1012.18 825.76 851.97 o 15 5 2 1065.86 1182.89 939.45 o 0 6 2 2804.45 2918.58 281.42 o 1 6 2 6571.20 7177.02 284.11 o 2 6 2 38057.14 37228.64 695.92 o 3 6 2 52154.46 49360.73 1202.27 o 4 6 2 66139.26 66860.02 1702.66 o 5 6 2 29353.28 27937.00 943.41 o 6 6 2 24683.60 23966.67 1016.35 o 7 6 2 18638.20 19386.68 960.48 o 8 6 2 30535.29 30971.74 1102.06 o 9 6 2 26238.71 28073.98 1133.85 o 12 6 2 2005.42 3393.07 2277.92 o 13 6 2 1088.98 2603.57 1737.09 o 14 6 2 7610.37 7254.89 2003.07 o 1 7 2 12.45 207.89 203.14 o 2 7 2 61.49 55.61 277.49 o 3 7 2 15.23 -122.42 267.79 o 4 7 2 196.67 166.13 273.87 o 5 7 2 197.87 735.57 467.56 o 6 7 2 47.19 -428.24 491.37 o 7 7 2 42.44 128.54 528.14 o 8 7 2 2.12 400.54 581.82 o 9 7 2 15.37 1593.25 634.71 o 10 7 2 87.27 922.19 974.98 o 12 7 2 11.66 3488.95 1998.57 o 0 8 2 11858.10 13294.78 773.66 o 1 8 2 4619.70 5460.43 338.44 o 2 8 2 1691.80 1837.09 323.39 o 3 8 2 37.65 -204.06 367.08 o 4 8 2 148.45 -12.05 377.53 o 5 8 2 105.98 -65.34 394.19 o 6 8 2 414.43 843.98 448.81 o 7 8 2 169.69 -223.48 611.36 o 8 8 2 206.46 420.92 666.72 o 9 8 2 13.55 341.39 720.47 o 1 9 2 128.83 705.18 369.76 o 2 9 2 173.60 -81.73 509.95 o 3 9 2 954.55 1163.20 375.84 o 4 9 2 3617.04 3582.42 513.31 o 5 9 2 1979.95 3337.62 724.70 o 1 1 3 7447.61 7852.44 147.03 o 2 1 3 7749.74 8238.18 449.38 o 3 1 3 7933.46 8120.25 286.86 o 4 1 3 9088.43 8382.18 334.35 o 5 1 3 5120.32 5678.99 304.15 o 6 1 3 146.29 106.11 113.83 o 7 1 3 14815.78 14473.53 557.82 o 8 1 3 6659.12 6822.63 274.28 o 9 1 3 899.59 1104.97 219.95 o 10 1 3 7176.62 7314.46 398.70 o 11 1 3 6911.15 7057.30 350.58 o 12 1 3 460.95 326.18 367.94 o 13 1 3 822.22 969.57 375.99 o 14 1 3 2870.57 3255.01 445.02 o 15 1 3 413.04 546.21 547.60 o 16 1 3 2789.88 3589.43 636.33 o 17 1 3 36.19 270.45 814.76 o 18 1 3 412.02 831.87 1009.71 o 0 2 3 30900.07 28605.25 690.25 o 1 2 3 41563.18 35592.94 10766.11 o 2 2 3 352622.81 389982.75 2403.84 o 3 2 3 159830.84 165395.06 1134.75 o 4 2 3 234335.48 230220.98 4208.42 o 5 2 3 19398.13 19408.36 599.55 o 6 2 3 22485.93 23322.33 881.32 o 7 2 3 4514.65 5100.98 394.45 o 8 2 3 165582.44 159628.88 4040.03 o 9 2 3 46306.38 43919.30 1608.70 o 10 2 3 106907.87 102522.13 2752.77 o 11 2 3 12982.76 12483.56 516.57 o 12 2 3 3538.69 4178.50 391.26 o 13 2 3 10973.82 11807.31 661.95 o 14 2 3 28882.33 26177.30 978.66 o 15 2 3 21018.83 20562.00 1160.87 o 16 2 3 29913.57 30901.36 1419.13 o 17 2 3 810.59 -648.82 1213.20 o 1 3 3 11310.35 11774.69 421.21 o 2 3 3 53727.47 51025.19 654.93 o 3 3 3 2667.87 3285.81 216.89 o 4 3 3 42253.64 40805.79 1127.59 o 5 3 3 3795.05 5074.25 450.61 o 6 3 3 354.20 337.58 209.80 o 7 3 3 5551.63 5790.05 339.00 o 8 3 3 19312.54 18721.52 868.46 o 9 3 3 474.73 903.75 376.72 o 10 3 3 8639.32 8009.46 485.28 o 11 3 3 14424.28 13856.15 585.90 o 12 3 3 469.81 24.88 378.08 o 13 3 3 1316.21 1271.68 443.97 o 14 3 3 3862.00 4265.66 1019.16 o 15 3 3 2246.33 3270.63 832.01 o 16 3 3 3932.37 4677.00 1087.10 o 17 3 3 169.86 1102.96 861.36 o 0 4 3 119739.71 125572.27 3187.77 o 1 4 3 26143.23 26833.83 921.10 o 2 4 3 24896.41 24781.23 342.71 o 3 4 3 2895.06 3368.64 194.42 o 4 4 3 26799.52 25211.55 840.83 o 5 4 3 18564.60 18161.06 507.33 o 6 4 3 75959.75 74159.38 1691.64 o 7 4 3 21397.18 20894.10 580.75 o 8 4 3 21016.97 19438.74 852.11 o 9 4 3 2234.14 1994.31 379.85 o 10 4 3 9593.66 8307.14 1219.13 o 11 4 3 4370.06 4381.92 465.55 o 12 4 3 22733.89 22353.23 891.42 o 13 4 3 3783.07 2992.21 663.17 o 14 4 3 6682.28 6440.94 2393.74 o 15 4 3 352.77 83.45 699.25 o 16 4 3 1792.54 1314.39 815.46 o 1 5 3 0.15 -157.29 157.29 o 2 5 3 330.20 457.48 160.76 o 3 5 3 74.22 211.72 165.72 o 4 5 3 75.22 -72.10 237.51 o 5 5 3 22.68 34.03 259.94 o 6 5 3 486.47 652.08 289.74 o 7 5 3 4.66 -278.74 295.92 o 8 5 3 58.40 267.22 329.00 o 9 5 3 73.41 -56.56 423.10 o 10 5 3 416.35 -174.70 1000.93 o 11 5 3 271.36 1864.13 1777.19 o 12 5 3 66.90 193.55 1630.13 o 13 5 3 6.80 -342.85 1375.50 o 14 5 3 12.31 542.92 1419.49 o 15 5 3 9.71 -194.66 713.85 o 0 6 3 5109.52 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