#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016921.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_2016921_Fobs loop_ _publ_author_name 'Blake, Alexander J.' 'Caltagirone, Claudia' 'Lippolis, Vito' 'Shamsipur, Mojtaba' _publ_section_title ; A new polymorph of poly[bis(\m~2~-perchlorato-\k^2^O:O')(2,2':6',2''-terpyridine-\k^3^N,N',N'')lead(II)] with a greatly extended chain repeat distance ; _journal_coeditor_code FG3072 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m33 _journal_page_last m36 _journal_volume 65 _journal_year 2009 _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 98.671 _cell_angle_gamma 90.000 _cell_length_a 25.4400 _cell_length_b 16.3330 _cell_length_c 21.9160 _exptl_crystal_F_000 6040.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fg3072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PBTRPY #3002 for CC-VL/MS in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2353.97 _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 4 0 0 29.25 824.94 325.04 o 6 0 0 6.06 -364.24 395.09 o 8 0 0 53886.04 45587.21 4259.99 o 10 0 0 2861505.00 3058706.25 136496.86 o 12 0 0 41626.48 38023.88 2673.07 o 14 0 0 960.26 1770.94 917.73 o 16 0 0 181.68 1279.26 1016.04 o 18 0 0 58917.70 57715.02 4011.90 o 20 0 0 276968.28 244000.94 20439.42 o 22 0 0 125490.95 133446.20 12599.80 o 24 0 0 1313.55 -1212.78 2751.35 o 26 0 0 536.22 1272.07 3313.30 o 28 0 0 48422.44 46208.86 7484.48 o 30 0 0 87169.62 73279.14 9940.54 o 1 1 0 80.26 -251.25 127.21 o 3 1 0 2040.86 352.84 300.35 o 5 1 0 822429.25 840986.19 28693.46 o 7 1 0 36440.23 30400.69 1752.11 o 9 1 0 790.46 597.58 425.02 o 11 1 0 22.21 -429.11 451.96 o 13 1 0 42256.61 37829.90 1768.81 o 15 1 0 621468.06 647085.06 22500.05 o 17 1 0 69577.66 72761.11 3085.20 o 19 1 0 1173.84 2851.10 1086.73 o 21 1 0 38.31 -432.96 1658.18 o 23 1 0 54365.58 47581.08 4796.44 o 25 1 0 17685.78 14606.90 3250.39 o 27 1 0 28268.29 28851.18 4078.10 o 29 1 0 1147.64 301.04 2594.50 o 0 2 0 298664.47 269321.41 20473.95 o 4 2 0 139.87 -657.33 330.39 o 6 2 0 34.70 -63.03 443.32 o 8 2 0 5372.43 2541.89 646.57 o 10 2 0 337171.75 325044.91 11396.80 o 12 2 0 11542.07 12607.86 927.86 o 14 2 0 22.96 -649.27 457.02 o 16 2 0 65.54 785.75 563.80 o 18 2 0 17427.16 18962.44 1627.79 o 20 2 0 68048.34 68392.33 3626.26 o 22 2 0 21705.57 25358.46 3290.68 o 24 2 0 308.03 -1792.41 2092.87 o 26 2 0 65.77 -470.03 2055.45 o 28 2 0 15389.85 13748.11 3385.66 o 30 2 0 13856.93 13512.69 3541.07 o 1 3 0 266.88 -74.14 356.52 o 3 3 0 622.54 -84.04 289.99 o 7 3 0 4250.54 4257.05 650.71 o 9 3 0 147.27 -36.38 576.80 o 11 3 0 391.09 526.38 637.07 o 13 3 0 2669.18 2837.40 868.63 o 15 3 0 4854.19 5706.34 1060.82 o 17 3 0 399.92 668.50 848.95 o 19 3 0 9.30 53.70 993.71 o 21 3 0 32.21 1538.22 1085.11 o 23 3 0 43.76 -1684.19 1816.58 o 25 3 0 6702.95 5436.04 2395.06 o 27 3 0 456.57 1649.20 2372.49 o 29 3 0 8.74 -4661.18 2330.59 o 0 4 0 1808399.88 1527960.25 114635.73 o 2 4 0 838.99 -348.06 456.62 o 4 4 0 0.34 320.55 382.94 o 6 4 0 133.21 -268.92 408.50 o 8 4 0 14472.05 12617.64 1040.68 o 10 4 0 202623.88 204607.16 8334.63 o 12 4 0 14525.64 14353.07 1266.31 o 14 4 0 30.03 -250.33 767.61 o 16 4 0 272.92 2090.80 940.98 o 18 4 0 12918.05 13672.71 1559.29 o 20 4 0 92935.98 90984.48 4570.23 o 22 4 0 21219.93 24573.35 2634.50 o 24 4 0 396.24 -259.08 1986.90 o 26 4 0 311.72 -3705.69 1852.84 o 28 4 0 12015.44 10868.41 3348.24 o 30 4 0 27361.89 22713.02 4299.70 o 1 5 0 84.26 741.71 1006.66 o 3 5 0 3025.78 2038.76 642.83 o 5 5 0 1017645.56 1070896.63 41097.56 o 7 5 0 38149.60 29284.60 2071.57 o 9 5 0 1030.08 715.98 601.61 o 11 5 0 56.19 779.36 617.73 o 13 5 0 30388.65 26662.76 1829.82 o 15 5 0 725938.50 749777.25 29372.67 o 17 5 0 46696.75 46725.17 2793.94 o 19 5 0 486.87 848.83 1053.11 o 21 5 0 15.67 -717.77 1128.17 o 23 5 0 61708.70 61922.63 4357.26 o 25 5 0 14066.27 11140.66 2904.46 o 27 5 0 21105.85 17551.65 3409.83 o 29 5 0 559.23 -3065.05 2544.71 o 0 6 0 4313293.00 3893833.25 291332.22 o 2 6 0 628.12 -377.07 489.20 o 4 6 0 143.44 191.27 471.76 o 6 6 0 32.71 -69.82 388.64 o 8 6 0 76533.31 77728.50 3545.67 o 10 6 0 946003.50 964451.50 37344.68 o 12 6 0 23719.18 22859.22 1650.23 o 14 6 0 387.91 1341.25 824.94 o 16 6 0 5.77 -560.05 865.35 o 18 6 0 63269.21 52944.48 3177.29 o 20 6 0 163853.27 159244.42 7114.37 o 22 6 0 81001.26 78246.54 4391.80 o 24 6 0 1090.98 470.09 2000.02 o 26 6 0 386.03 -2087.11 2076.75 o 28 6 0 43592.88 46570.33 5155.61 o 1 7 0 0.12 -1251.92 1073.49 o 3 7 0 130.53 340.58 542.79 o 5 7 0 1439341.75 1393806.00 53668.58 o 7 7 0 61842.39 59096.45 2440.53 o 9 7 0 672.59 179.13 524.08 o 11 7 0 143.42 791.62 676.73 o 13 7 0 21915.95 24578.53 1794.13 o 15 7 0 774924.44 733533.94 28710.73 o 17 7 0 55777.86 56145.37 3246.36 o 19 7 0 1011.76 2252.77 1188.84 o 21 7 0 5.90 -1018.23 1169.61 o 23 7 0 42661.56 44863.11 3205.49 o 25 7 0 53237.61 48050.77 4832.71 o 27 7 0 22647.96 23962.07 5916.55 o 29 7 0 1038.21 -5236.20 3431.70 o 0 8 0 52093.57 44758.93 5265.55 o 2 8 0 112.67 -14.79 1213.24 o 4 8 0 299.08 285.73 493.92 o 6 8 0 14.47 -1101.69 550.85 o 8 8 0 2790.84 2116.41 544.92 o 10 8 0 65884.39 62233.46 2716.81 o 12 8 0 14359.78 13467.80 1267.46 o 14 8 0 179.19 959.63 817.12 o 16 8 0 29.21 -570.59 946.34 o 18 8 0 15843.16 18529.02 1856.30 o 20 8 0 43240.69 43436.78 3598.05 o 22 8 0 23804.80 26669.10 2971.80 o 24 8 0 513.04 -385.25 2373.59 o 26 8 0 184.88 443.73 3490.82 o 28 8 0 11594.99 14436.52 5176.91 o 1 9 0 95.93 -2088.26 1158.68 o 3 9 0 1084.09 1149.98 1473.76 o 5 9 0 76192.77 76364.33 3597.48 o 7 9 0 1498.75 1967.68 726.29 o 9 9 0 68.51 369.36 721.51 o 11 9 0 0.97 -1145.44 809.29 o 13 9 0 104.64 448.27 1089.95 o 15 9 0 20219.92 19994.48 2335.19 o 17 9 0 531.70 -350.14 1367.04 o 19 9 0 55.27 530.58 1467.42 o 21 9 0 86.45 -1268.61 1550.66 o 23 9 0 392.57 -1247.89 1628.36 o 25 9 0 4506.00 1738.30 2479.78 o 27 9 0 840.43 -1242.71 3727.56 o 0 10 0 281106.00 291182.56 23668.51 o 2 10 0 19.43 -1657.72 1364.16 o 4 10 0 4.37 741.54 549.23 o 6 10 0 179.87 221.03 598.79 o 8 10 0 28094.28 29256.97 1974.29 o 10 10 0 56873.27 58382.71 3741.37 o 12 10 0 979.45 1098.87 1137.72 o 14 10 0 23.83 490.24 1127.77 o 16 10 0 7.38 3944.45 1586.52 o 18 10 0 8194.11 7569.09 2019.19 o 20 10 0 29251.06 29699.61 3139.30 o 22 10 0 2646.03 2760.16 1810.25 o 24 10 0 8.42 111.55 1927.84 o 26 10 0 10.52 -130.49 2653.27 o 1 11 0 175.58 2277.86 1547.95 o 3 11 0 1853.94 2960.12 1667.50 o 5 11 0 383786.44 380227.28 18044.94 o 7 11 0 13875.87 13424.63 1891.98 o 9 11 0 13.62 1770.71 942.19 o 11 11 0 73.85 2042.45 1132.60 o 13 11 0 41263.19 42121.55 3170.96 o 15 11 0 528570.19 514064.84 24215.33 o 17 11 0 25315.38 23190.19 2711.63 o 19 11 0 256.60 200.94 1686.44 o 21 11 0 16.72 -1464.32 1450.50 o 23 11 0 34980.89 33570.49 3523.22 o 25 11 0 31943.19 21969.35 4038.38 o 0 12 0 1150128.38 1257838.75 96084.26 o 2 12 0 428.66 1607.35 1685.12 o 4 12 0 263.87 1689.49 1364.45 o 6 12 0 14.41 -2243.67 1121.84 o 8 12 0 14415.44 12429.42 2396.78 o 10 12 0 384878.97 390116.03 23392.23 o 12 12 0 24529.66 28515.61 3665.40 o 14 12 0 305.82 340.87 1808.98 o 16 12 0 3.64 -349.04 1971.01 o 18 12 0 38295.71 39482.44 4654.85 o 20 12 0 136921.97 144117.75 8409.46 o 22 12 0 36511.28 35025.60 3615.32 o 24 12 0 469.10 -1439.57 1950.12 o 1 13 0 174.40 908.23 2020.98 o 3 13 0 6232.04 8119.36 1786.07 o 5 13 0 581336.25 553579.56 25942.12 o 7 13 0 17488.35 20897.02 3123.76 o 9 13 0 130.25 968.56 1696.05 o 11 13 0 20.27 -523.33 1803.75 o 13 13 0 31127.36 30956.13 4044.14 o 15 13 0 455777.34 459584.72 27858.85 o 17 13 0 29191.41 24461.68 3950.32 o 19 13 0 1206.04 2643.08 2546.96 o 21 13 0 100.57 -1274.95 2414.05 o 23 13 0 24627.64 26294.38 4249.05 o 0 14 0 451974.75 444009.09 35853.88 o 2 14 0 8061.10 10232.95 2736.38 o 4 14 0 277.59 -699.92 1410.21 o 6 14 0 79.85 -1425.75 1634.69 o 8 14 0 2010.43 1646.09 2183.58 o 10 14 0 199669.19 186412.55 12571.02 o 12 14 0 13422.36 10038.40 2894.10 o 14 14 0 131.14 3113.97 2256.11 o 16 14 0 262.69 -632.58 2180.36 o 18 14 0 8325.73 10986.40 3311.98 o 20 14 0 40332.58 50498.20 5748.48 o 22 14 0 22617.38 22363.64 4141.41 o 1 15 0 30.76 -828.28 2196.47 o 3 15 0 1466.14 1544.96 1595.73 o 5 15 0 13444.36 17429.63 3184.77 o 7 15 0 4063.86 3294.25 2237.63 o 9 15 0 7.28 1623.01 2193.48 o 11 15 0 23.20 -1257.10 1899.47 o 13 15 0 98.98 -1604.76 2073.87 o 15 15 0 5441.72 4113.50 2722.45 o 17 15 0 2542.83 2021.32 2843.10 o 19 15 0 194.13 5218.35 2850.93 o 0 16 0 264385.25 266811.84 23104.43 o 2 16 0 6316.26 8297.22 2163.09 o 4 16 0 0.54 -559.48 2015.62 o 6 16 0 9.80 1872.36 2243.73 o 8 16 0 12842.76 14499.84 3157.72 o 10 16 0 44559.77 41717.48 4997.90 o 12 16 0 781.48 -2587.30 1982.35 o 14 16 0 15.67 814.35 2477.60 o 16 16 0 241.94 763.24 2648.78 o 18 16 0 3760.03 5230.27 2761.83 o 1 17 0 47.75 -3055.26 1616.27 o 3 17 0 1432.35 3242.33 2266.47 o 5 17 0 166994.34 172298.94 12191.13 o 7 17 0 3160.54 2843.50 2625.18 o 9 17 0 32.41 -2738.11 2210.29 o 11 17 0 127.56 -1855.72 2176.90 o 13 17 0 19530.82 20661.02 3983.70 o 15 17 0 158345.73 177807.41 13066.03 o 0 18 0 458812.38 484392.91 28710.73 o 2 18 0 131.65 855.05 2270.90 o 4 18 0 372.90 3027.87 2598.76 o 6 18 0 20.52 1228.21 2494.69 o 8 18 0 9287.39 7276.11 3145.63 o 10 18 0 197965.75 208227.66 14741.02 o 12 18 0 9233.74 7053.93 3161.17 o 1 19 0 0.25 -2684.58 1705.49 o 3 19 0 2223.45 1859.98 1979.76 o 5 19 0 181807.58 189900.67 13612.85 o 7 19 0 14179.49 12158.89 3525.53 o 9 19 0 23.36 1679.30 2382.56 o 0 20 0 114796.51 113300.34 13135.10 o 2 20 0 1331.08 -438.72 2137.76 o -31 1 1 13216.62 4449.07 3160.37 o -29 1 1 138.50 -3623.95 2321.95 o -27 1 1 65.36 -1811.40 2177.48 o -25 1 1 5308.48 -903.69 2133.16 o -23 1 1 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1 161.20 -1639.87 1947.24 o -22 2 1 1561.63 1785.73 1931.76 o -20 2 1 48974.11 56130.41 3253.84 o -18 2 1 64797.11 66602.22 3505.38 o -16 2 1 46219.89 42246.45 2522.26 o -14 2 1 20.43 -1382.58 691.29 o -12 2 1 419.05 74.02 686.34 o -10 2 1 41806.68 30027.70 1932.28 o -8 2 1 1123294.88 1077366.25 41552.29 o -4 2 1 10.04 -192.31 437.11 o -2 2 1 1.67 -268.46 246.18 o 0 2 1 2552.45 785.98 279.28 o 2 2 1 2019158.75 2017746.63 86696.28 o 6 2 1 325.54 -445.74 402.92 o 8 2 1 9.43 -382.66 351.46 o 10 2 1 63620.00 61105.29 2722.57 o 12 2 1 501246.47 542010.13 18798.97 o 14 2 1 40914.27 39135.36 1833.85 o 16 2 1 1503.30 1879.55 599.89 o 18 2 1 629.31 606.79 866.04 o 20 2 1 68510.95 64627.93 3919.81 o 22 2 1 307575.00 296236.28 17308.18 o 24 2 1 41791.35 41978.80 4525.91 o 26 2 1 1368.44 1415.16 2303.88 o 28 2 1 271.40 233.63 2336.11 o 30 2 1 32104.54 21164.67 4089.61 o -29 3 1 146.62 -3121.46 2296.63 o -27 3 1 730.29 -740.79 2095.75 o -25 3 1 23456.87 20222.99 3393.14 o -23 3 1 330465.53 305054.41 17958.60 o -21 3 1 93272.36 90483.72 4552.97 o -19 3 1 54.16 -24.69 994.34 o -17 3 1 1717.15 657.39 946.28 o -15 3 1 76021.65 70424.19 3482.36 o -13 3 1 854674.63 913079.69 35450.96 o -11 3 1 43375.86 37698.67 2112.44 o -9 3 1 77.32 26.88 621.36 o -7 3 1 13.89 659.63 569.73 o -3 3 1 270306.91 244248.45 8495.80 o -1 3 1 552.58 -56.24 343.34 o 1 3 1 46.10 136.59 287.97 o 3 3 1 0.32 -547.97 273.98 o 5 3 1 22835.15 15658.52 1455.11 o 7 3 1 2236043.00 2272603.00 86903.50 o 9 3 1 93116.63 86443.02 4305.46 o 11 3 1 2123.42 1149.98 605.87 o 13 3 1 139.89 1793.10 685.36 o 15 3 1 72499.08 73866.25 3557.18 o 17 3 1 523632.34 535695.81 21210.72 o 19 3 1 48701.04 44882.68 2740.99 o 21 3 1 1614.51 2722.86 1512.61 o 23 3 1 996.05 147.24 1807.14 o 25 3 1 37151.84 40927.77 4497.13 o 27 3 1 45847.23 33956.14 4444.75 o 29 3 1 39233.64 45556.70 5292.03 o -30 4 1 30770.68 27755.82 4453.39 o -28 4 1 71956.84 69203.92 6481.21 o -26 4 1 26746.53 25936.36 3870.31 o -24 4 1 153.10 -1339.99 1972.57 o 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