#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216438.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_2216438_Fobs loop_ _publ_author_name 'Cui, Rui-Hai' 'Lan, Ya-Qian' _publ_section_title ; Poly[[bis(\m-1,2-bis{[2-(2-pyridyl)-1H-imidazol-1-yl]methyl}benzene)lead(II)] dithiocyanate] ; _journal_coeditor_code FJ2062 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3051 _journal_volume 63 _journal_year 2007 _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 126.593 _cell_angle_gamma 90.000 _cell_length_a 23.9560 _cell_length_b 12.6670 _cell_length_c 18.3560 _exptl_crystal_F_000 2208.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file fj2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 632.53 _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 39739.20 33567.34 1010.04 o 6 0 0 18233.62 20660.02 651.69 o 8 0 0 73766.39 73571.01 2206.39 o 10 0 0 12538.80 13775.46 353.52 o 12 0 0 40621.96 42396.16 918.84 o 14 0 0 8951.84 8254.44 310.77 o 16 0 0 27639.58 26491.86 679.38 o 18 0 0 17700.53 15758.90 680.72 o 20 0 0 11172.03 11223.06 651.26 o 22 0 0 5339.07 5399.86 496.57 o 24 0 0 2581.88 2259.26 513.03 o 1 1 0 69609.91 74268.20 2188.63 o 3 1 0 34130.31 36695.75 3344.47 o 5 1 0 1128.28 1375.27 101.20 o 7 1 0 10013.04 10039.23 676.10 o 9 1 0 14454.49 15105.32 934.57 o 11 1 0 48286.20 47886.04 961.71 o 13 1 0 7353.02 7891.42 235.21 o 15 1 0 11351.05 11124.25 1140.33 o 17 1 0 3827.32 3447.08 297.13 o 19 1 0 9788.23 9995.45 419.73 o 21 1 0 5418.47 5130.30 643.24 o 23 1 0 1372.92 1809.51 457.79 o 0 2 0 162.84 -44.20 44.20 o 2 2 0 900.78 1037.45 93.32 o 4 2 0 12651.64 13745.76 484.00 o 6 2 0 11824.95 11258.27 1389.16 o 8 2 0 6217.78 7472.43 620.53 o 10 2 0 2335.09 2928.85 723.32 o 14 2 0 5434.03 5410.83 765.77 o 16 2 0 73.77 195.06 119.26 o 18 2 0 117.27 9.00 193.91 o 20 2 0 177.19 158.28 267.57 o 22 2 0 278.48 39.17 275.73 o 24 2 0 5.54 5.87 304.21 o 3 3 0 78819.40 87751.39 3375.02 o 5 3 0 56203.67 59659.72 1828.98 o 7 3 0 43216.18 38820.35 2521.10 o 9 3 0 17106.72 16668.72 333.73 o 11 3 0 36651.11 35630.21 1463.31 o 13 3 0 15253.44 14846.93 929.61 o 15 3 0 14226.66 14855.86 476.13 o 17 3 0 3164.84 3833.20 613.77 o 19 3 0 3794.09 3961.67 828.48 o 21 3 0 5569.36 4766.93 349.56 o 23 3 0 3531.58 4307.49 505.45 o 0 4 0 400096.75 425634.78 6930.61 o 2 4 0 28537.14 30676.25 415.97 o 4 4 0 61051.13 60346.97 1044.69 o 6 4 0 23828.19 25072.67 544.24 o 8 4 0 37736.63 32715.46 1100.60 o 10 4 0 20804.49 20080.93 670.04 o 12 4 0 34043.34 33378.32 1337.84 o 14 4 0 15092.31 14246.39 291.78 o 16 4 0 26592.46 26947.52 840.89 o 18 4 0 8919.00 8439.30 306.53 o 20 4 0 6684.05 7153.20 354.57 o 22 4 0 4972.13 4770.39 376.19 o 24 4 0 2798.17 3435.68 394.29 o 1 5 0 5198.70 4951.34 126.04 o 3 5 0 42290.71 43231.36 583.91 o 5 5 0 8384.06 8470.11 163.08 o 7 5 0 2973.71 2380.84 128.75 o 9 5 0 4911.00 3549.65 722.10 o 11 5 0 18616.51 17452.70 1877.89 o 13 5 0 10715.29 11107.05 775.52 o 15 5 0 12555.08 12775.33 761.84 o 17 5 0 1429.04 1472.49 449.20 o 19 5 0 2966.66 3156.95 247.16 o 21 5 0 2550.82 2282.40 467.10 o 23 5 0 798.27 432.72 398.86 o 0 6 0 543.18 653.85 80.71 o 2 6 0 2541.16 2124.32 65.97 o 4 6 0 3473.70 3690.64 104.52 o 6 6 0 1261.66 1194.27 312.27 o 8 6 0 3900.09 4329.92 433.67 o 10 6 0 38.91 223.80 138.74 o 12 6 0 125.39 691.89 325.92 o 14 6 0 4215.00 4561.56 440.42 o 16 6 0 1044.56 1100.87 175.43 o 18 6 0 1296.51 1844.35 355.47 o 20 6 0 213.68 327.84 253.36 o 22 6 0 17.46 -200.83 300.01 o 24 6 0 64.26 364.41 525.60 o 1 7 0 10533.54 9643.28 208.11 o 3 7 0 19731.21 19741.13 296.78 o 5 7 0 23444.72 24830.51 553.06 o 7 7 0 32053.91 31628.61 504.64 o 9 7 0 14052.82 13075.59 296.86 o 11 7 0 34572.03 32017.23 751.71 o 13 7 0 13570.82 13765.63 355.37 o 15 7 0 3856.36 3321.61 568.69 o 17 7 0 6166.31 6595.91 493.37 o 19 7 0 7558.72 8170.63 455.86 o 21 7 0 2014.64 1873.61 464.07 o 23 7 0 1227.21 934.21 525.17 o 0 8 0 70532.38 71626.48 1580.41 o 2 8 0 33422.87 33878.71 565.26 o 4 8 0 31375.68 30458.94 519.53 o 6 8 0 23338.97 23996.77 489.35 o 8 8 0 34347.34 32082.96 629.81 o 10 8 0 22111.98 20726.93 1455.84 o 12 8 0 12954.15 12939.12 2599.62 o 14 8 0 6135.23 6137.43 310.87 o 16 8 0 7205.93 8106.25 456.49 o 18 8 0 9544.09 9437.33 443.53 o 20 8 0 3319.62 3935.72 497.87 o 22 8 0 2739.55 3613.77 570.66 o 1 9 0 9745.57 10016.49 285.26 o 3 9 0 3813.77 3738.10 140.22 o 5 9 0 369.17 455.15 109.03 o 7 9 0 3332.10 3637.84 226.88 o 9 9 0 6995.85 6685.92 383.30 o 11 9 0 1958.73 2768.97 342.62 o 13 9 0 2481.05 2103.45 718.94 o 15 9 0 1293.66 853.18 393.88 o 17 9 0 1235.38 293.35 419.01 o 19 9 0 808.52 862.28 483.57 o 0 10 0 3350.44 3019.89 206.24 o 2 10 0 5161.63 5332.31 187.08 o 4 10 0 8464.29 8104.22 231.47 o 6 10 0 3681.08 3399.99 177.50 o 8 10 0 209.08 231.37 132.16 o 10 10 0 108.00 165.24 143.19 o 12 10 0 101.07 361.92 166.91 o 14 10 0 3016.43 2718.11 382.39 o 16 10 0 1683.68 1424.29 260.13 o 18 10 0 726.39 1036.90 496.14 o 20 10 0 219.86 305.05 547.27 o 1 11 0 15702.67 15398.57 343.72 o 3 11 0 11672.83 11360.29 287.70 o 5 11 0 21500.90 21677.31 493.59 o 7 11 0 6613.81 6166.61 354.14 o 9 11 0 2272.16 2243.10 198.63 o 11 11 0 5790.13 5235.29 261.84 o 13 11 0 6526.88 5896.86 561.56 o 15 11 0 4111.30 3468.18 526.47 o 17 11 0 4238.09 4421.02 655.59 o 19 11 0 1764.44 1541.27 615.29 o 0 12 0 5764.65 7037.29 348.62 o 2 12 0 10731.24 9697.64 283.90 o 4 12 0 7421.07 7869.30 292.74 o 6 12 0 12155.52 12107.82 368.10 o 8 12 0 4753.78 4633.30 301.97 o 10 12 0 3314.84 3344.60 317.44 o 12 12 0 3179.36 2460.31 508.27 o 14 12 0 6518.36 5724.84 648.23 o 16 12 0 4358.76 4135.04 634.36 o 1 13 0 1086.97 1188.43 186.60 o 3 13 0 1506.00 1431.88 207.58 o 5 13 0 805.70 176.09 241.56 o 7 13 0 690.92 740.34 272.04 o 9 13 0 236.58 358.49 271.32 o 11 13 0 202.38 322.38 490.07 o 13 13 0 447.26 302.88 520.40 o 15 13 0 905.27 76.70 575.00 o 0 14 0 2473.02 2006.64 419.87 o 2 14 0 1021.56 1180.84 291.45 o 4 14 0 365.97 291.36 276.79 o 6 14 0 1936.56 2051.99 323.68 o 8 14 0 1406.33 1140.47 327.69 o 10 14 0 749.49 990.15 354.51 o 12 14 0 314.10 8.67 582.36 o 1 15 0 5195.52 5114.39 403.76 o 3 15 0 3046.96 3061.39 369.40 o 5 15 0 4722.78 4370.87 383.79 o 7 15 0 2525.29 2332.05 381.74 o 9 15 0 3384.02 3205.25 681.37 o 0 16 0 1883.44 1810.79 566.76 o 2 16 0 3296.95 3245.81 416.32 o 4 16 0 2424.53 2647.93 573.70 o 6 16 0 2178.99 2439.08 565.03 o 8 16 0 1458.62 1812.09 587.56 o -25 1 1 1270.83 915.08 467.75 o -23 1 1 5006.39 6359.56 1086.73 o -21 1 1 3488.45 3242.98 566.33 o -19 1 1 4072.72 4765.64 387.01 o -17 1 1 7282.73 7084.59 832.00 o -15 1 1 41994.43 42388.20 670.89 o -13 1 1 20370.42 21728.93 591.76 o -11 1 1 30231.73 30984.38 2316.02 o -9 1 1 23993.81 25943.02 2058.85 o -7 1 1 47736.52 48468.37 2602.87 o -5 1 1 39809.07 44691.48 954.78 o -3 1 1 10508.18 14238.50 414.46 o -1 1 1 72713.63 76398.38 1312.55 o 1 1 1 139541.08 139303.36 1912.39 o 3 1 1 207834.86 213488.16 4383.50 o 5 1 1 68575.67 71797.86 1034.15 o 7 1 1 78374.27 81577.24 1150.85 o 9 1 1 7869.36 8392.93 402.15 o 11 1 1 8116.28 7572.81 584.08 o 13 1 1 6792.79 6454.95 296.20 o 15 1 1 8283.64 8384.91 737.90 o 17 1 1 3506.74 3921.20 600.13 o 19 1 1 3071.41 3475.26 981.00 o 21 1 1 2683.88 2541.87 315.83 o 23 1 1 2365.09 2956.40 586.48 o -24 2 1 6645.11 7680.76 443.65 o -22 2 1 7078.20 6671.41 375.37 o -20 2 1 11007.09 11589.79 1301.22 o -18 2 1 31724.33 30348.95 738.12 o -16 2 1 19011.57 19470.31 380.68 o -14 2 1 12068.00 11389.85 466.02 o -12 2 1 35519.88 35901.49 662.11 o -10 2 1 23067.76 23633.19 986.54 o -8 2 1 80101.19 80494.72 3095.75 o -6 2 1 46240.39 52351.23 1136.60 o -4 2 1 104549.86 92713.02 5587.05 o -2 2 1 121444.15 131728.78 2263.91 o 0 2 1 121433.22 127655.51 1477.31 o 2 2 1 15270.73 17976.21 308.82 o 4 2 1 87729.23 82913.71 1348.60 o 6 2 1 37224.21 40348.23 1296.81 o 8 2 1 39975.74 36596.32 587.21 o 10 2 1 28198.01 30958.38 486.83 o 12 2 1 24998.70 27027.55 449.46 o 14 2 1 22135.06 21806.48 396.91 o 16 2 1 22471.62 23031.86 954.19 o 18 2 1 7700.93 7680.17 336.41 o 20 2 1 8240.81 8912.78 403.98 o 22 2 1 7527.44 7227.16 1392.43 o -25 3 1 1066.91 751.35 520.40 o -23 3 1 2148.91 2557.55 303.64 o -21 3 1 1851.89 1684.81 503.50 o -19 3 1 3062.80 3428.50 384.57 o -17 3 1 5741.33 5311.45 510.53 o -15 3 1 14581.19 14172.05 344.45 o -13 3 1 4680.35 4529.17 205.24 o -11 3 1 15913.86 15692.46 713.63 o -9 3 1 5565.10 6141.90 698.63 o -7 3 1 20307.10 18609.76 1817.72 o -5 3 1 26705.59 28011.56 1044.99 o -3 3 1 58887.64 60612.62 797.38 o -1 3 1 21164.75 23428.39 316.98 o 1 3 1 73820.20 75813.23 988.51 o 3 3 1 58887.02 58452.46 3350.02 o 5 3 1 41204.48 41085.69 696.00 o 7 3 1 20111.44 19061.59 871.40 o 9 3 1 11527.31 12557.85 942.51 o 11 3 1 13568.45 12854.65 1096.68 o 13 3 1 9607.38 10251.42 706.92 o 15 3 1 3755.89 3551.48 272.21 o 17 3 1 5419.33 4965.14 705.86 o 19 3 1 3430.93 3358.92 621.14 o 21 3 1 1649.13 1343.41 458.87 o 23 3 1 2624.15 2892.80 375.34 o -24 4 1 171.01 3.46 322.77 o -22 4 1 467.28 234.80 307.00 o -20 4 1 101.59 420.03 191.58 o -18 4 1 21.51 78.42 161.27 o -16 4 1 4727.86 4961.35 823.69 o -14 4 1 3151.85 3361.68 546.52 o -10 4 1 3613.19 4783.69 439.81 o -8 4 1 90.90 215.29 63.55 o -6 4 1 461.57 463.48 153.95 o -4 4 1 10146.69 11981.36 391.23 o -2 4 1 362.99 163.68 32.84 o 0 4 1 1132.68 1907.42 230.82 o 2 4 1 4118.78 3718.77 128.40 o 4 4 1 26.69 20.05 39.54 o 6 4 1 114.80 29.78 54.41 o 8 4 1 2191.52 2873.44 273.81 o 10 4 1 2273.18 2304.66 233.35 o 12 4 1 991.06 1745.95 256.05 o 14 4 1 2248.48 2726.05 484.85 o 16 4 1 191.88 107.91 190.67 o 18 4 1 285.18 147.52 214.52 o 20 4 1 570.25 685.87 316.96 o 22 4 1 9.84 -89.70 297.63 o -25 5 1 1047.05 1299.05 530.80 o -23 5 1 1882.77 2410.46 501.98 o -21 5 1 2956.76 2452.26 517.58 o -19 5 1 843.36 1123.55 206.94 o -17 5 1 8002.54 8786.91 427.75 o -15 5 1 18427.29 19348.48 428.41 o -13 5 1 25257.35 24899.88 1207.61 o -11 5 1 44157.67 43999.97 3976.23 o -9 5 1 31872.01 31535.40 573.80 o -7 5 1 22406.75 21604.83 841.31 o -5 5 1 28868.35 32470.53 1152.34 o -3 5 1 3153.80 2811.40 74.28 o -1 5 1 22087.07 21523.54 303.48 o 1 5 1 30564.57 30420.94 418.14 o 3 5 1 69774.75 71159.52 1037.44 o 5 5 1 26788.83 27737.03 704.56 o 7 5 1 8059.49 7732.06 192.06 o 9 5 1 27088.16 26670.30 426.46 o 11 5 1 16296.45 14797.34 279.77 o 13 5 1 5274.67 5604.18 213.19 o 15 5 1 19630.82 19488.20 729.36 o 17 5 1 6017.20 6622.06 280.01 o 19 5 1 5710.19 5487.51 474.90 o 21 5 1 2974.13 3165.65 953.49 o 23 5 1 2042.59 2265.42 791.00 o -24 6 1 2333.07 2215.94 383.46 o -22 6 1 4145.71 4171.84 356.29 o -20 6 1 5658.24 6230.11 303.14 o -18 6 1 11463.77 11480.43 368.15 o -16 6 1 13757.74 15081.66 574.08 o -14 6 1 11022.85 8566.29 1270.45 o -12 6 1 39844.48 36865.00 685.37 o -10 6 1 26906.95 25453.34 959.64 o -8 6 1 30191.46 26877.70 791.76 o -6 6 1 34633.69 36813.16 565.68 o -4 6 1 53401.14 50070.86 676.59 o -2 6 1 20506.12 20908.95 365.56 o 0 6 1 80333.86 79203.91 1047.50 o 2 6 1 25135.11 25805.67 366.80 o 4 6 1 64859.92 63807.86 942.39 o 6 6 1 11722.80 11607.15 253.23 o 8 6 1 16157.19 15163.58 271.98 o 10 6 1 18183.98 17231.38 598.67 o 12 6 1 18516.64 17903.20 663.89 o 14 6 1 22164.34 19504.68 438.20 o 16 6 1 15344.37 15803.55 516.79 o 18 6 1 6911.05 6300.79 342.13 o 20 6 1 7256.85 8141.11 404.04 o 22 6 1 2778.37 2935.07 384.94 o -23 7 1 1348.96 1679.06 523.43 o -21 7 1 1269.58 707.13 310.96 o -19 7 1 1484.01 2186.67 302.87 o -17 7 1 3796.59 3457.15 494.17 o -15 7 1 10346.40 10149.20 601.83 o -13 7 1 233.37 380.83 129.43 o -11 7 1 15305.78 13846.17 985.03 o -9 7 1 4030.11 4111.44 414.22 o -7 7 1 16047.05 15160.04 586.58 o -5 7 1 16496.40 17464.74 270.73 o -3 7 1 23155.37 24284.36 492.02 o -1 7 1 478.39 595.67 61.10 o 1 7 1 23838.39 24299.46 392.06 o 3 7 1 30484.11 32217.92 1080.11 o 5 7 1 11191.63 11255.78 264.80 o 7 7 1 6149.99 5957.81 551.94 o 9 7 1 4513.65 4338.62 362.93 o 11 7 1 8343.12 7616.89 902.36 o 13 7 1 4895.43 4123.61 1330.22 o 15 7 1 1979.39 1829.34 237.44 o 17 7 1 574.64 402.82 199.91 o 19 7 1 732.21 757.83 284.08 o 21 7 1 850.10 762.62 438.07 o -22 8 1 193.44 151.66 486.60 o -20 8 1 1391.14 1976.99 459.09 o -18 8 1 739.54 982.98 276.96 o -16 8 1 1530.09 1218.19 247.65 o -14 8 1 737.33 787.07 200.87 o -12 8 1 2010.14 2434.52 302.45 o -10 8 1 934.33 966.54 175.01 o -8 8 1 359.40 254.15 98.47 o -6 8 1 2144.76 2015.82 184.26 o -4 8 1 11375.94 11864.95 469.76 o -2 8 1 2918.55 2812.12 115.59 o 0 8 1 2122.55 2412.96 128.96 o 2 8 1 1602.75 1366.16 92.95 o 4 8 1 194.46 196.99 87.64 o 6 8 1 4963.97 4500.83 314.99 o 8 8 1 939.50 746.25 111.58 o 10 8 1 2516.49 2336.18 129.93 o 12 8 1 3379.11 3404.52 228.54 o 14 8 1 681.22 744.30 222.23 o 16 8 1 319.99 117.01 248.82 o 18 8 1 800.20 872.67 327.80 o 20 8 1 363.53 295.08 421.17 o -21 9 1 2796.42 3195.63 593.20 o -19 9 1 4534.36 4908.92 591.46 o -17 9 1 7094.02 6698.48 587.13 o -15 9 1 7449.63 7525.66 570.66 o -13 9 1 15012.92 14134.02 371.26 o -11 9 1 24329.75 22748.16 650.98 o -9 9 1 16108.44 15799.81 380.31 o -7 9 1 19156.86 18492.00 412.04 o -5 9 1 21274.67 21499.63 401.43 o -3 9 1 15643.57 16060.14 320.98 o -1 9 1 32533.29 32406.81 553.84 o 1 9 1 12984.04 12735.47 271.39 o 3 9 1 32045.70 32322.50 993.54 o 5 9 1 17813.49 17429.56 387.66 o 7 9 1 9983.37 10155.38 517.30 o 9 9 1 19090.08 17352.54 1295.65 o 11 9 1 12974.30 12028.50 418.65 o 13 9 1 622.03 664.60 206.29 o 15 9 1 5314.20 3950.45 503.93 o 17 9 1 3930.70 3831.72 519.97 o -20 10 1 2991.31 2574.70 623.09 o -18 10 1 4329.95 3902.35 594.50 o -16 10 1 5030.76 4426.22 536.43 o -14 10 1 6648.80 5994.61 302.66 o -12 10 1 10054.46 10171.98 614.19 o -10 10 1 10119.24 9674.25 332.40 o -8 10 1 7364.25 7277.45 299.64 o -6 10 1 13883.64 13756.03 431.02 o -4 10 1 9146.33 8620.63 236.56 o -2 10 1 14540.69 13767.85 300.44 o 0 10 1 39812.04 40130.66 680.56 o 2 10 1 11860.79 11164.08 267.66 o 4 10 1 24394.57 24941.69 528.02 o 6 10 1 12511.19 12349.96 753.55 o 8 10 1 10671.37 10645.51 377.77 o 10 10 1 4341.10 3925.47 418.47 o 12 10 1 6681.03 5720.05 695.24 o 14 10 1 6735.95 5863.05 787.53 o 16 10 1 5863.34 5724.60 362.56 o 18 10 1 2474.13 2365.45 353.89 o -19 11 1 363.79 195.42 539.03 o -17 11 1 715.83 237.45 492.24 o -15 11 1 1020.33 1046.00 462.77 o -13 11 1 329.75 313.04 259.58 o -11 11 1 1515.66 1579.81 257.71 o -9 11 1 694.61 802.66 200.95 o -7 11 1 6212.50 6216.90 474.03 o -5 11 1 231.12 226.25 131.28 o -3 11 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