#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213883.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_2213883_Fobs loop_ _publ_author_name 'Liu, Ju-Tao' 'Fan, Sheng-Di' 'Ng, Seik Weng' _publ_section_title ; Poly[diaqua-\m~3~-nitrato-[\m~2~-5-(2-pyrazinyl)-5H-tetrazolato]lead(II)] ; _journal_coeditor_code LH2384 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1652 _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 110.484 _cell_angle_gamma 90.000 _cell_length_a 25.2969 _cell_length_b 5.7523 _cell_length_c 15.7938 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file lh2384Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 707.12 _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 23733.20 14607.27 1210.06 o 4 0 0 377481.38 366389.66 10081.38 o 6 0 0 90450.60 84868.76 1253.63 o 8 0 0 7677.18 7943.13 254.20 o 10 0 0 376300.44 417609.88 5120.18 o 12 0 0 434.18 676.71 68.79 o 14 0 0 166983.28 182825.83 2246.49 o 16 0 0 35682.98 38313.05 584.40 o 18 0 0 34655.54 35433.91 868.17 o 20 0 0 83123.78 90645.97 1463.36 o 22 0 0 2130.79 1865.54 171.10 o 24 0 0 56412.60 61477.55 1478.19 o 26 0 0 1471.24 1258.55 192.47 o 28 0 0 33544.26 33205.25 886.93 o 30 0 0 25786.92 26680.64 761.24 o 1 1 0 3463.50 3806.32 48.09 o 3 1 0 22879.17 24421.13 254.79 o 5 1 0 567.18 811.22 37.64 o 7 1 0 34614.70 37033.64 688.03 o 9 1 0 186.02 253.52 26.81 o 11 1 0 94.61 126.59 32.31 o 13 1 0 778.78 769.80 72.15 o 15 1 0 239.00 257.81 49.53 o 17 1 0 2045.47 2228.55 72.31 o 19 1 0 8.28 -39.08 69.42 o 21 1 0 50.25 -42.22 80.99 o 23 1 0 572.10 583.36 98.80 o 25 1 0 3.25 -87.42 98.22 o 27 1 0 74.79 -54.55 106.11 o 29 1 0 220.96 127.02 141.60 o 0 2 0 175432.34 167737.44 2301.77 o 2 2 0 55502.86 55211.87 584.27 o 4 2 0 178451.95 179030.34 3151.21 o 6 2 0 252499.39 273545.72 3505.74 o 8 2 0 51486.51 51442.33 1021.81 o 10 2 0 121592.82 121012.49 1991.96 o 12 2 0 32.13 220.34 63.41 o 14 2 0 89938.30 90925.91 1071.86 o 16 2 0 51230.49 50514.11 681.83 o 18 2 0 38678.63 38358.45 1813.56 o 20 2 0 45476.06 43912.99 2452.44 o 22 2 0 2546.12 2238.89 139.29 o 24 2 0 37572.38 36144.39 662.17 o 26 2 0 4996.81 5851.08 882.91 o 28 2 0 27105.71 28179.38 1575.10 o 1 3 0 158.95 332.52 84.74 o 3 3 0 1452.29 1696.90 63.20 o 5 3 0 18.04 -7.66 26.05 o 7 3 0 807.45 785.41 54.90 o 9 3 0 302.75 313.60 23.31 o 11 3 0 6356.34 6318.29 184.02 o 13 3 0 855.99 993.10 215.56 o 15 3 0 371.88 332.36 84.94 o 17 3 0 2977.05 3168.57 147.49 o 19 3 0 60.28 40.04 119.20 o 21 3 0 2454.41 2451.22 536.82 o 23 3 0 1065.71 604.00 202.21 o 25 3 0 52.27 -103.70 212.28 o 27 3 0 406.10 336.31 247.63 o 0 4 0 128807.42 121473.16 1585.81 o 2 4 0 4986.45 4907.15 91.15 o 4 4 0 77263.88 73056.11 727.87 o 6 4 0 53818.33 50214.93 726.92 o 8 4 0 10912.59 10698.65 402.96 o 10 4 0 98352.98 99242.20 2278.86 o 12 4 0 107.47 326.51 196.51 o 14 4 0 74360.27 77131.63 1947.20 o 16 4 0 17286.89 18972.46 1521.42 o 18 4 0 17394.95 18327.86 1214.51 o 20 4 0 39852.70 41826.60 1421.41 o 22 4 0 853.29 837.86 159.60 o 24 4 0 32114.48 30094.99 3103.76 o 26 4 0 1490.71 1352.83 259.74 o 1 5 0 2304.89 2469.25 145.54 o 3 5 0 605.22 557.87 106.64 o 5 5 0 862.39 950.23 137.07 o 7 5 0 4716.24 4492.03 303.03 o 9 5 0 984.15 1086.25 258.97 o 11 5 0 3115.45 3516.40 310.34 o 13 5 0 567.36 1139.79 264.19 o 15 5 0 346.92 590.70 296.10 o 17 5 0 2102.13 2777.42 334.25 o 19 5 0 1.88 398.64 289.30 o 21 5 0 2398.73 2522.98 359.08 o 0 6 0 41778.57 43118.73 1086.58 o 2 6 0 11493.20 11495.07 543.08 o 4 6 0 32680.15 33503.22 644.93 o 6 6 0 26613.25 24721.39 831.33 o 8 6 0 16097.57 16526.44 661.95 o 10 6 0 28946.15 32546.54 1021.77 o 12 6 0 352.41 813.15 348.71 o 14 6 0 31201.92 36231.54 1095.65 o 16 6 0 11395.71 12162.78 592.38 o 18 6 0 13764.70 14753.17 467.11 o 1 7 0 67.55 23.91 136.02 o 3 7 0 1064.73 904.22 231.57 o 5 7 0 9.31 -9.41 231.50 o 7 7 0 2102.63 2311.46 288.69 o 9 7 0 15.66 96.12 269.09 o -31 1 1 14508.12 14451.99 594.19 o -29 1 1 3223.75 3136.71 176.59 o -27 1 1 40239.04 40745.65 1630.29 o -25 1 1 4735.88 5099.88 163.84 o -23 1 1 50464.93 50925.12 753.50 o -21 1 1 53944.60 54897.25 1394.63 o -19 1 1 18459.92 18458.12 345.28 o -17 1 1 140169.52 145702.98 2947.85 o -15 1 1 17.32 195.90 70.53 o -13 1 1 171602.70 173179.59 2208.42 o -11 1 1 103777.50 105053.01 1875.29 o -9 1 1 117529.62 114602.05 2413.01 o -7 1 1 500012.41 508284.81 12374.67 o -5 1 1 742.58 1201.10 75.61 o -3 1 1 235314.39 224610.48 3206.13 o -1 1 1 39971.31 38804.69 443.33 o 1 1 1 202364.02 218494.48 4245.57 o 3 1 1 125422.14 135371.59 2484.42 o 5 1 1 75842.44 78196.69 1532.93 o 7 1 1 164110.64 172770.13 2515.00 o 9 1 1 13556.86 13688.36 243.64 o 11 1 1 152686.64 155636.66 1852.47 o 13 1 1 60112.31 60018.54 1172.17 o 15 1 1 77156.71 76844.17 1582.98 o 17 1 1 105610.74 109775.86 1701.52 o 19 1 1 3846.45 4403.75 142.39 o 21 1 1 104722.16 107941.36 1434.99 o 23 1 1 18060.18 19117.90 332.79 o 25 1 1 33447.16 35488.73 542.17 o 27 1 1 40895.21 41591.93 962.92 o 29 1 1 4100.66 4023.72 205.93 o -30 2 1 235.65 -17.79 155.94 o -28 2 1 383.36 270.49 144.78 o -26 2 1 3.93 -69.31 124.39 o -24 2 1 1082.07 1222.14 298.81 o -22 2 1 30.29 -62.22 101.48 o -20 2 1 1952.30 1788.27 136.51 o -18 2 1 102.45 91.05 67.82 o -16 2 1 429.16 309.38 63.60 o -14 2 1 9031.24 9505.25 138.43 o -12 2 1 662.88 665.96 28.64 o -10 2 1 1128.04 1613.41 85.92 o -8 2 1 3050.20 3436.70 85.53 o -6 2 1 23.68 26.35 15.02 o -4 2 1 4527.33 4419.97 64.56 o -2 2 1 423.07 679.46 29.27 o 0 2 1 5402.12 5094.49 71.26 o 2 2 1 2.99 104.59 25.80 o 4 2 1 10442.76 10730.41 212.52 o 6 2 1 268.42 252.09 21.85 o 8 2 1 144.28 159.90 27.62 o 10 2 1 7820.16 7655.38 215.76 o 12 2 1 1377.27 1477.47 59.11 o 14 2 1 844.36 1030.90 52.54 o 16 2 1 1859.37 2035.57 87.05 o 18 2 1 165.30 186.42 106.89 o 20 2 1 364.01 201.45 101.46 o 22 2 1 971.24 875.79 135.12 o 24 2 1 1075.49 884.36 139.04 o 26 2 1 72.28 40.93 156.68 o 28 2 1 96.28 -227.20 151.47 o -27 3 1 37325.36 35916.91 978.52 o -25 3 1 1902.50 1931.29 250.01 o -23 3 1 39038.81 39732.21 3136.18 o -21 3 1 30939.55 31158.80 2889.08 o -19 3 1 9996.39 10027.94 571.66 o -17 3 1 77069.65 78370.26 3510.53 o -15 3 1 138.29 263.71 95.44 o -13 3 1 107784.22 112191.43 1773.30 o -11 3 1 42689.13 44685.23 2183.61 o -9 3 1 43013.84 42300.80 484.07 o -7 3 1 110191.20 102706.33 1276.20 o -5 3 1 6917.48 6971.11 146.60 o -3 3 1 146636.30 135470.56 2613.80 o -1 3 1 32013.15 32102.88 325.93 o 1 3 1 65508.82 61366.64 787.54 o 3 3 1 116110.88 112414.99 2049.13 o 5 3 1 30895.16 29749.24 786.76 o 7 3 1 171457.50 161454.63 4666.44 o 9 3 1 75.77 248.43 32.36 o 11 3 1 102614.30 103209.70 1632.06 o 13 3 1 26061.92 26876.24 1082.00 o 15 3 1 23527.33 23546.44 441.24 o 17 3 1 59129.18 60459.23 3103.56 o 19 3 1 701.48 840.65 132.13 o 21 3 1 57322.68 56350.77 3435.55 o 23 3 1 6470.39 6419.41 357.72 o 25 3 1 20034.91 18153.40 597.87 o 27 3 1 19708.77 19147.58 653.57 o -26 4 1 402.54 -152.18 234.48 o -24 4 1 605.32 413.68 165.04 o -22 4 1 61.32 99.38 198.57 o -20 4 1 346.05 468.63 126.03 o -18 4 1 354.30 357.20 127.01 o -16 4 1 2672.51 2752.45 170.00 o -14 4 1 1792.78 1593.46 126.52 o -12 4 1 6.60 -111.21 178.84 o -10 4 1 457.61 576.10 187.90 o -8 4 1 893.11 930.52 75.95 o -6 4 1 12124.21 11758.49 174.66 o -4 4 1 68.45 48.87 40.56 o -2 4 1 1282.58 1340.48 55.79 o 0 4 1 3813.48 3676.17 68.94 o 2 4 1 339.53 326.12 47.88 o 4 4 1 8352.98 8220.94 129.13 o 6 4 1 1563.83 1758.34 150.87 o 8 4 1 1467.26 2032.90 227.47 o 10 4 1 2696.07 3088.73 267.08 o 12 4 1 1675.61 2248.77 244.01 o 14 4 1 3588.50 3579.80 233.85 o 16 4 1 1356.54 1392.60 149.05 o 18 4 1 67.05 -37.07 120.42 o 20 4 1 591.57 532.98 119.24 o 22 4 1 1044.92 1170.90 170.83 o 24 4 1 440.14 246.51 229.97 o -23 5 1 22871.83 26149.77 858.49 o -21 5 1 15172.33 17955.96 685.23 o -19 5 1 9299.27 11389.56 590.56 o -17 5 1 33080.58 38182.94 1082.18 o -15 5 1 375.30 508.04 262.29 o -13 5 1 55008.49 60441.85 1515.28 o -11 5 1 11949.91 13058.03 536.35 o -9 5 1 39265.68 39842.38 1067.92 o -7 5 1 44702.02 40071.17 1059.95 o -5 5 1 159.83 145.25 83.83 o -3 5 1 74710.03 71634.96 1088.99 o -1 5 1 6911.91 6757.47 227.30 o 1 5 1 71256.76 72537.94 1190.70 o 3 5 1 33210.26 31381.69 748.65 o 5 5 1 13558.07 13930.75 545.56 o 7 5 1 71042.03 68047.66 1649.16 o 9 5 1 2257.21 3225.38 315.51 o 11 5 1 51258.34 59136.24 1508.71 o 13 5 1 17896.42 20068.90 710.18 o 15 5 1 19520.01 21972.07 721.76 o 17 5 1 31445.22 34945.79 1123.10 o 19 5 1 1250.06 1307.12 229.23 o 21 5 1 30173.70 32169.00 693.75 o -18 6 1 542.29 566.30 338.96 o -16 6 1 639.67 777.90 371.66 o -14 6 1 1586.08 1960.76 380.42 o -12 6 1 14.95 231.07 299.45 o -10 6 1 1215.09 894.96 306.71 o -8 6 1 397.35 358.49 300.24 o -6 6 1 1134.61 835.94 257.47 o -4 6 1 1558.69 1388.93 138.17 o -2 6 1 281.62 149.88 107.15 o 0 6 1 4978.50 5408.40 181.94 o 2 6 1 311.29 344.55 130.79 o 4 6 1 1750.42 1768.66 194.45 o 6 6 1 298.26 136.51 174.94 o 8 6 1 378.21 167.07 191.97 o 10 6 1 1972.40 1916.01 250.49 o 12 6 1 35.72 164.00 204.83 o 14 6 1 1836.99 2629.43 283.92 o 16 6 1 608.73 291.95 254.83 o -11 7 1 7206.33 8089.00 538.46 o -9 7 1 9072.68 8265.00 536.91 o -7 7 1 21743.72 23479.74 865.51 o -5 7 1 83.74 491.83 359.95 o -3 7 1 23682.96 25135.02 1083.24 o -1 7 1 2946.20 3023.55 177.06 o 1 7 1 11704.41 12460.64 277.36 o 3 7 1 18485.70 18928.31 700.87 o 5 7 1 1999.72 2552.88 256.00 o 7 7 1 31639.68 32200.40 1225.15 o 9 7 1 190.23 128.72 273.42 o -30 0 2 19339.64 18288.17 572.72 o -28 0 2 10789.80 10075.37 392.55 o -26 0 2 28680.44 30342.94 806.98 o -24 0 2 46442.59 46630.70 1147.57 o -22 0 2 32592.35 34278.66 870.50 o -20 0 2 97990.16 103659.06 1465.23 o -18 0 2 2973.99 3395.54 259.60 o -16 0 2 117093.14 116450.80 1591.04 o -14 0 2 99538.13 93867.82 1274.36 o -12 0 2 83540.48 81571.03 1610.70 o -10 0 2 121280.24 119804.93 1505.32 o -8 0 2 8050.18 7756.72 145.22 o -6 0 2 269174.53 251058.11 3873.38 o -4 0 2 38373.33 38114.24 615.64 o -2 0 2 257351.19 267579.47 11083.03 o 0 0 2 168646.44 172496.13 3358.44 o 2 0 2 849.76 1309.60 99.16 o 4 0 2 128002.74 144620.13 3023.59 o 6 0 2 7281.96 6921.49 237.31 o 8 0 2 236871.75 250378.67 3955.89 o 10 0 2 203575.28 204959.56 5246.01 o 12 0 2 51854.05 48482.52 739.16 o 14 0 2 186409.44 198594.19 2726.98 o 16 0 2 1094.33 1530.24 155.91 o 18 0 2 77426.04 84770.78 1396.21 o 20 0 2 22006.46 23410.37 645.64 o 22 0 2 26941.51 28711.52 775.08 o 24 0 2 39751.91 42469.99 1080.55 o 26 0 2 4338.57 4434.66 281.45 o 28 0 2 35308.32 36010.11 962.31 o -31 1 2 187.06 168.98 138.64 o -29 1 2 2.85 30.00 120.15 o -27 1 2 1380.65 1200.83 182.39 o -25 1 2 22.01 139.34 92.26 o -23 1 2 85.26 -99.51 85.66 o -21 1 2 408.36 362.49 85.09 o -19 1 2 818.20 785.47 75.87 o -17 1 2 1038.49 1076.85 53.72 o -15 1 2 808.00 839.55 43.96 o -13 1 2 2444.67 2673.62 128.02 o -11 1 2 1369.56 1587.18 40.87 o -9 1 2 2406.13 2449.33 43.05 o -7 1 2 48664.59 49278.28 590.35 o -5 1 2 15949.03 16564.08 329.87 o -3 1 2 8190.65 8466.05 152.39 o -1 1 2 769.27 1292.34 109.36 o 1 1 2 47.50 357.54 68.29 o 3 1 2 10523.71 10799.35 255.06 o 5 1 2 3375.75 3672.52 54.35 o 7 1 2 2812.34 3005.21 72.85 o 9 1 2 727.81 861.10 36.32 o 11 1 2 390.84 382.06 39.52 o 13 1 2 5953.35 6114.52 209.13 o 15 1 2 1274.59 1427.38 86.72 o 17 1 2 871.33 970.36 78.02 o 19 1 2 447.83 358.99 83.57 o 21 1 2 336.99 253.27 95.81 o 23 1 2 1562.20 1591.32 122.08 o 25 1 2 462.44 505.86 121.21 o 27 1 2 1158.82 963.26 146.69 o 29 1 2 649.52 548.53 162.04 o -30 2 2 32238.82 34591.30 1104.99 o -28 2 2 3192.23 3617.55 186.67 o -26 2 2 24094.87 25469.15 1235.17 o -24 2 2 30618.29 31905.45 590.00 o -22 2 2 8642.40 8973.20 340.42 o -20 2 2 92920.54 92975.05 3027.95 o -18 2 2 3933.77 4141.45 197.12 o -16 2 2 125372.10 123750.78 3244.88 o -14 2 2 70598.81 70312.06 1340.10 o -12 2 2 60059.71 59413.63 1065.66 o -10 2 2 159943.31 155773.19 2617.41 o -8 2 2 193.04 377.38 35.45 o -6 2 2 305910.28 308826.16 9014.93 o -4 2 2 54557.54 54522.70 795.68 o -2 2 2 161090.13 157762.00 2643.17 o 0 2 2 162410.55 159955.42 3516.01 o 2 2 2 4747.28 4751.43 115.68 o 4 2 2 313241.16 327957.00 5191.70 o 6 2 2 19030.39 19523.64 287.08 o 8 2 2 163225.05 155411.69 2660.94 o 10 2 2 53347.42 52585.09 600.34 o 12 2 2 34688.63 35121.14 370.65 o 14 2 2 124733.75 126356.99 1728.67 o 16 2 2 4010.46 4623.69 292.07 o 18 2 2 82140.09 83343.80 2287.17 o 20 2 2 23756.53 20695.79 679.67 o 22 2 2 36140.79 31398.27 1506.14 o 24 2 2 34255.23 32111.99 607.19 o 26 2 2 2065.71 1702.58 171.94 o 28 2 2 29156.57 29826.33 739.60 o -29 3 2 188.02 161.94 253.25 o -27 3 2 320.10 261.15 234.10 o -25 3 2 22.43 -260.75 196.13 o -23 3 2 1805.87 1770.70 500.59 o -21 3 2 272.49 135.15 128.73 o -19 3 2 17.02 -90.23 112.37 o -17 3 2 33.77 -41.48 92.97 o -15 3 2 11.44 2.41 84.01 o -13 3 2 5687.60 5989.61 200.64 o -11 3 2 1454.65 1672.58 84.23 o -9 3 2 128.05 82.46 15.93 o -7 3 2 1691.84 1683.50 100.97 o -5 3 2 9.80 16.87 27.94 o -3 3 2 12517.90 13449.23 229.44 o -1 3 2 2461.46 2768.26 71.04 o 1 3 2 513.59 557.91 41.50 o 3 3 2 204.34 191.74 35.60 o 5 3 2 566.96 532.02 44.78 o 7 3 2 6702.33 6817.58 148.60 o 9 3 2 2742.33 2859.83 67.23 o 11 3 2 2008.72 1936.31 98.13 o 13 3 2 3629.66 3669.41 180.27 o 15 3 2 116.09 205.30 79.77 o 17 3 2 27.67 22.08 85.64 o 19 3 2 35.29 9.69 104.01 o 21 3 2 3244.85 3223.04 562.53 o 23 3 2 458.99 98.45 197.66 o 25 3 2 256.96 -236.72 226.95 o -26 4 2 18025.57 15819.17 559.94 o -24 4 2 17751.03 17268.62 1969.91 o -22 4 2 7956.08 8244.15 274.44 o -20 4 2 44448.46 46781.78 1870.64 o -18 4 2 321.50 423.12 120.43 o -16 4 2 59595.43 62398.96 1738.25 o -14 4 2 31921.99 35072.68 954.38 o -12 4 2 33978.60 33468.38 901.34 o -10 4 2 92029.34 94715.59 2193.20 o -8 4 2 2906.40 2862.19 117.31 o -6 4 2 117008.69 110752.07 1189.52 o -4 4 2 29291.65 27201.03 309.01 o -2 4 2 79166.25 73672.66 713.27 o 0 4 2 125686.11 120628.38 1224.27 o 2 4 2 21521.19 20782.42 307.19 o 4 4 2 115268.41 107421.33 1403.89 o 6 4 2 1680.13 1791.36 196.66 o 8 4 2 54215.26 51934.14 1273.70 o 10 4 2 39197.88 37359.06 969.35 o 12 4 2 23266.34 24580.18 713.13 o 14 4 2 71565.30 74806.06 1560.38 o 16 4 2 765.00 922.56 89.74 o 18 4 2 42930.69 45706.90 1059.77 o 20 4 2 7512.59 7929.78 297.06 o 22 4 2 15049.72 15568.28 649.75 o 24 4 2 22420.12 21384.02 651.85 o -23 5 2 749.39 795.58 314.55 o -21 5 2 912.17 716.33 293.90 o -19 5 2 28.70 -152.92 291.18 o -17 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