#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204679.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_2204679_Fobs loop_ _publ_author_name 'Charushnikova, Iraida A.' 'Den Auwer, Christophe' _publ_section_title ; 2,2'-Bipyridyl-2-ium aqua(2,2'-bipyridyl-\k^2^N,N')tetakis(nitrato-\k^2^O,O')praseodymium(III) 2,2'-bipyridyl hemisolvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1775 _journal_page_last m1777 _journal_volume 60 _journal_year 2004 _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 100.002 _cell_angle_gamma 90.000 _cell_length_a 17.7935 _cell_length_b 10.2712 _cell_length_c 32.8924 _exptl_crystal_F_000 3192.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file fl6127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pr5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 722.66 _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 54752.30 33647.68 8515.36 o 4 0 0 45032.39 43231.49 1627.47 o 6 0 0 309047.44 277316.94 11523.32 o 8 0 0 95681.64 91040.74 4408.33 o 10 0 0 1531.26 2584.04 158.05 o 12 0 0 86723.68 83800.40 4487.13 o 14 0 0 38128.08 38049.75 1803.51 o 16 0 0 7354.69 7388.75 678.28 o 18 0 0 26453.28 27283.10 1443.18 o 20 0 0 37836.73 36818.59 2493.77 o 3 1 0 25758.38 25034.20 584.69 o 5 1 0 7796.51 7147.15 169.06 o 7 1 0 34.32 215.52 28.44 o 9 1 0 23403.79 20177.57 718.29 o 11 1 0 4630.72 4227.03 276.57 o 13 1 0 12122.24 12151.18 665.84 o 15 1 0 17482.66 17114.22 690.97 o 17 1 0 3994.26 4047.39 278.01 o 19 1 0 4442.97 4201.79 230.46 o 0 2 0 138.66 382.75 26.20 o 2 2 0 10542.41 10402.70 226.59 o 4 2 0 965.67 1248.27 67.17 o 6 2 0 2141.40 2255.77 108.70 o 8 2 0 26479.65 26391.95 510.55 o 10 2 0 1330.26 1736.80 92.77 o 12 2 0 2734.71 2876.98 190.76 o 14 2 0 16466.86 16784.31 891.62 o 16 2 0 21.02 79.99 106.28 o 18 2 0 1911.53 1529.81 197.22 o 20 2 0 1564.90 1525.20 198.14 o 1 3 0 9404.49 9009.32 142.89 o 3 3 0 11366.13 11477.90 250.48 o 5 3 0 32892.25 35147.60 647.87 o 7 3 0 34245.14 35604.21 704.51 o 9 3 0 50495.35 51736.53 1177.27 o 11 3 0 23578.86 24939.35 1380.02 o 13 3 0 7120.13 7314.60 449.27 o 15 3 0 57749.82 62076.34 3559.11 o 17 3 0 2813.76 3574.21 245.14 o 19 3 0 29.60 283.84 173.26 o 0 4 0 118279.13 118099.26 2441.92 o 2 4 0 145285.77 152427.34 2326.37 o 4 4 0 18654.02 18050.39 328.14 o 6 4 0 177860.78 178607.91 3815.07 o 8 4 0 35813.23 35032.22 949.83 o 10 4 0 624.46 699.98 38.80 o 12 4 0 38695.80 40384.53 1202.74 o 14 4 0 50634.74 55274.45 1607.07 o 16 4 0 2121.79 1620.38 159.51 o 18 4 0 18183.40 18717.10 851.53 o 20 4 0 28451.69 27921.75 2336.18 o 1 5 0 11872.25 12956.70 401.65 o 3 5 0 25074.84 23144.10 377.39 o 5 5 0 8532.23 8721.21 209.80 o 7 5 0 6168.79 6287.39 169.53 o 9 5 0 2844.72 3249.33 105.15 o 11 5 0 2593.78 2837.79 175.53 o 13 5 0 13143.16 13715.84 642.98 o 15 5 0 14380.61 14840.88 1379.59 o 17 5 0 11456.72 10477.34 723.43 o 19 5 0 44.09 331.77 233.16 o 0 6 0 15567.14 16627.00 464.95 o 2 6 0 4939.89 5760.16 146.00 o 4 6 0 933.16 1237.30 124.33 o 6 6 0 2736.19 3074.63 92.71 o 8 6 0 227.74 432.98 65.88 o 10 6 0 1425.29 1674.88 99.48 o 12 6 0 56.14 189.15 114.16 o 14 6 0 552.63 512.46 122.65 o 16 6 0 391.18 793.47 244.22 o 18 6 0 129.94 611.92 269.10 o 20 6 0 23.21 73.73 258.04 o 1 7 0 21423.17 21503.60 548.85 o 3 7 0 19049.41 18979.57 539.56 o 5 7 0 3183.37 3108.09 119.52 o 7 7 0 2387.43 2571.72 102.09 o 9 7 0 28844.84 28255.85 655.37 o 11 7 0 4633.89 5150.10 183.33 o 13 7 0 9466.01 8143.18 424.92 o 15 7 0 22020.98 22645.76 1317.85 o 17 7 0 14271.13 14885.21 1062.57 o 19 7 0 208.07 269.10 208.27 o 0 8 0 39903.14 40376.17 2238.03 o 2 8 0 19739.83 19722.54 596.44 o 4 8 0 24514.38 22817.08 513.68 o 6 8 0 30170.76 30325.60 787.61 o 8 8 0 35014.38 34540.91 999.49 o 10 8 0 4400.87 4757.57 196.11 o 12 8 0 29057.54 29597.19 1150.12 o 14 8 0 13969.79 14222.53 681.24 o 16 8 0 7045.85 6219.56 542.34 o 18 8 0 28113.92 28490.61 1441.48 o 1 9 0 11320.83 11622.67 375.41 o 3 9 0 55147.12 56892.75 1410.64 o 5 9 0 10471.33 10157.15 331.97 o 7 9 0 280.31 809.15 118.39 o 9 9 0 36092.66 35467.85 953.80 o 11 9 0 3766.52 3914.47 252.86 o 13 9 0 2558.65 2810.55 209.77 o 15 9 0 12123.60 12248.13 748.47 o 0 10 0 4024.53 3924.05 301.35 o 2 10 0 172.15 541.71 135.89 o 4 10 0 3139.65 3129.74 188.96 o 6 10 0 13072.08 12040.20 626.48 o 8 10 0 7480.62 7114.67 292.05 o 10 10 0 4856.67 4964.66 499.78 o 12 10 0 3.19 205.66 207.21 o 14 10 0 988.98 946.81 346.05 o 1 11 0 2911.69 3043.61 245.89 o 3 11 0 25302.80 24727.38 872.22 o 5 11 0 15662.99 15059.92 1335.36 o 7 11 0 1584.55 1739.87 185.14 o 9 11 0 13149.21 13413.53 609.87 o 11 11 0 6064.12 6330.72 394.63 o 0 12 0 27217.57 29002.75 2169.38 o 2 12 0 16736.80 15998.88 832.64 o 4 12 0 1951.96 1970.49 256.60 o 6 12 0 24685.30 25985.28 1370.64 o 8 12 0 3813.24 3493.67 495.81 o 1 13 0 177.94 250.67 250.67 o 3 13 0 16678.67 16588.77 925.82 o 5 13 0 7362.10 6976.29 612.84 o -19 1 1 8960.43 9049.40 366.53 o -17 1 1 8428.07 7832.12 380.67 o -15 1 1 45768.73 45657.70 1797.56 o -13 1 1 37234.45 37640.79 1443.81 o -11 1 1 3885.40 3664.61 270.56 o -9 1 1 711.86 480.15 28.80 o -7 1 1 22699.28 20257.47 433.61 o -5 1 1 1532.68 1340.17 37.44 o -3 1 1 164091.16 159330.25 2733.75 o 1 1 1 8073.40 7401.73 759.84 o 3 1 1 103476.79 95679.30 2212.02 o 5 1 1 121226.00 110235.32 2283.49 o 7 1 1 62590.62 62659.55 1652.11 o 9 1 1 49673.67 52325.76 1792.38 o 11 1 1 49721.96 51525.94 2209.93 o 13 1 1 22674.04 24261.30 1352.41 o 15 1 1 268.66 417.84 72.00 o 17 1 1 21666.49 22166.02 1046.18 o 19 1 1 4879.90 5344.19 420.24 o -20 2 1 97.70 186.16 148.37 o -18 2 1 8381.77 9233.30 365.74 o -16 2 1 19782.38 20009.43 1891.59 o -14 2 1 1591.06 1903.50 164.04 o -12 2 1 57690.29 60806.00 2561.60 o -10 2 1 67948.38 67410.33 1695.84 o -8 2 1 9864.10 11008.83 285.20 o -6 2 1 133697.34 135821.39 2712.22 o -4 2 1 33038.68 31182.73 655.81 o -2 2 1 10738.09 10351.06 178.59 o 0 2 1 60439.47 62520.59 1166.70 o 2 2 1 2927.19 2688.08 79.54 o 4 2 1 26756.99 27394.16 533.51 o 6 2 1 31420.92 32052.60 856.63 o 8 2 1 109987.70 111097.97 3234.45 o 10 2 1 42536.89 47019.84 1892.26 o 12 2 1 8286.17 8693.78 764.44 o 14 2 1 43227.24 47940.96 2409.45 o 16 2 1 2404.34 2350.70 419.78 o 18 2 1 8752.56 8426.84 458.02 o 20 2 1 31063.69 31087.35 2522.34 o -19 3 1 17309.55 16923.72 1049.67 o -17 3 1 12.63 44.85 102.58 o -15 3 1 52125.02 59034.02 1988.25 o -13 3 1 30542.51 31743.81 1079.42 o -11 3 1 10803.99 11788.84 486.97 o -9 3 1 78417.88 80328.15 2056.16 o -7 3 1 119829.51 124072.17 2373.17 o -5 3 1 17361.34 18740.45 367.98 o -3 3 1 87430.87 89249.49 1479.07 o -1 3 1 100797.02 96760.60 1692.40 o 1 3 1 13559.95 14878.42 275.38 o 3 3 1 12077.03 12032.28 265.94 o 5 3 1 213915.39 214453.95 4066.91 o 7 3 1 108921.09 110195.63 2687.83 o 9 3 1 2732.52 2608.43 114.13 o 11 3 1 58029.96 61984.38 2443.53 o 13 3 1 25515.19 28604.25 953.98 o 15 3 1 1084.76 1448.13 137.25 o 17 3 1 8913.91 9668.87 425.14 o 19 3 1 6322.64 6602.13 458.02 o -20 4 1 71.03 147.45 197.22 o -18 4 1 396.89 122.57 159.43 o -16 4 1 258.44 115.07 84.77 o -14 4 1 4564.51 4584.10 187.48 o -12 4 1 2469.06 2619.72 114.69 o -10 4 1 7455.57 7790.65 187.52 o -8 4 1 274.41 771.51 137.21 o -6 4 1 13165.74 15251.29 281.57 o -4 4 1 3.87 371.51 85.83 o -2 4 1 487.94 785.95 41.42 o 0 4 1 3784.47 4532.76 91.83 o 2 4 1 12025.34 12627.42 235.12 o 4 4 1 27825.66 30067.61 538.56 o 6 4 1 10871.04 13426.35 442.81 o 8 4 1 9060.29 9771.00 243.09 o 10 4 1 4.84 131.41 34.40 o 12 4 1 3126.03 3064.31 249.67 o 14 4 1 1525.43 1532.68 122.93 o 16 4 1 3317.42 3128.76 371.39 o 18 4 1 147.88 356.65 209.20 o 20 4 1 77.87 148.37 198.14 o -19 5 1 8816.01 8403.80 723.43 o -17 5 1 621.12 646.94 183.39 o -15 5 1 29629.53 29196.96 974.59 o -13 5 1 18232.39 19233.61 544.08 o -11 5 1 2683.30 2668.78 116.22 o -9 5 1 7272.86 8308.30 201.71 o -7 5 1 61693.92 65282.05 1510.20 o -5 5 1 5324.34 5215.25 118.09 o -3 5 1 2639.47 1861.12 70.34 o -1 5 1 77800.70 80344.47 1513.13 o 1 5 1 45.84 335.93 49.53 o 3 5 1 74680.44 77323.97 1851.53 o 5 5 1 38241.82 40697.17 729.77 o 7 5 1 542.44 692.94 64.32 o 9 5 1 29604.20 29480.27 817.52 o 11 5 1 74449.20 72033.42 2363.16 o 13 5 1 10376.08 10834.26 350.27 o 15 5 1 8908.98 9326.49 437.44 o 17 5 1 20929.00 22066.09 1584.18 o 19 5 1 18441.37 18001.96 1356.55 o -18 6 1 26793.92 26499.76 1833.93 o -16 6 1 33336.45 34005.03 1903.97 o -14 6 1 287.58 317.97 106.98 o -12 6 1 50925.78 49459.18 1562.21 o -10 6 1 93141.79 95533.31 2147.05 o -8 6 1 7288.24 6600.40 216.07 o -6 6 1 19142.16 19064.80 352.02 o -4 6 1 96749.34 103707.59 2274.25 o -2 6 1 15901.27 15610.96 415.95 o 0 6 1 44034.05 45021.11 1010.74 o 2 6 1 113778.39 123300.94 2251.10 o 4 6 1 2601.33 2746.07 92.21 o 6 6 1 20788.19 21577.46 449.47 o 8 6 1 68967.56 71261.30 1744.62 o 10 6 1 246.36 317.75 48.44 o 12 6 1 5205.66 5215.81 182.23 o 14 6 1 38040.87 39766.36 1666.70 o 16 6 1 21855.92 21970.25 1371.30 o 18 6 1 374.09 293.98 233.16 o 20 6 1 28137.04 27072.98 2232.97 o -19 7 1 9954.18 8879.39 558.41 o -17 7 1 145.90 487.51 243.29 o -15 7 1 7389.71 8685.80 609.16 o -13 7 1 10842.63 10381.81 285.82 o -11 7 1 3219.36 3400.22 338.61 o -9 7 1 32736.43 33535.15 615.94 o -7 7 1 23541.72 25015.86 463.52 o -5 7 1 12187.33 12319.55 271.95 o -3 7 1 626.18 653.73 73.06 o -1 7 1 6516.16 6817.56 167.00 o 1 7 1 23.56 150.86 43.51 o 3 7 1 10297.67 10102.90 237.75 o 5 7 1 26820.39 28048.85 646.85 o 7 7 1 7240.55 7435.18 183.78 o 9 7 1 4226.22 4678.30 168.33 o 11 7 1 36810.33 35804.19 1062.82 o 13 7 1 1610.90 2022.43 628.05 o 15 7 1 2551.04 2732.46 341.90 o 17 7 1 14784.95 12542.58 978.71 o 19 7 1 1573.38 1778.63 367.71 o -18 8 1 211.80 619.38 214.83 o -16 8 1 3.98 238.56 184.60 o -14 8 1 1184.98 1525.95 201.86 o -12 8 1 3561.96 2933.28 273.71 o -10 8 1 680.37 1063.01 145.65 o -8 8 1 761.41 1241.51 188.88 o -6 8 1 970.39 1142.36 120.53 o -4 8 1 4.13 431.31 174.12 o -2 8 1 16820.50 16064.27 365.76 o 0 8 1 2701.32 2962.29 136.12 o 2 8 1 111.30 282.47 72.08 o 4 8 1 11247.49 10877.83 264.51 o 6 8 1 364.14 485.22 86.75 o 8 8 1 262.45 441.42 112.30 o 10 8 1 463.44 684.03 130.52 o 12 8 1 1700.81 1416.93 148.31 o 14 8 1 1083.51 1090.91 152.52 o 16 8 1 27.56 235.41 142.20 o 18 8 1 0.89 185.15 167.27 o -15 9 1 5127.33 6000.13 373.37 o -13 9 1 16450.14 16379.99 800.09 o -11 9 1 812.38 790.04 188.69 o -9 9 1 19804.37 20471.51 562.45 o -7 9 1 23491.49 25418.85 754.71 o -5 9 1 1995.18 2371.40 167.40 o -3 9 1 18349.25 18263.11 589.61 o -1 9 1 17789.82 18351.88 550.92 o 1 9 1 544.71 736.65 200.90 o 3 9 1 40052.63 39617.76 1055.40 o 5 9 1 29017.50 29559.04 791.89 o 7 9 1 5040.59 4740.45 213.78 o 9 9 1 3495.26 3726.55 213.94 o 11 9 1 14999.03 14680.43 543.19 o 13 9 1 15413.81 15171.32 546.06 o 15 9 1 3295.99 2969.10 270.52 o -14 10 1 9.58 5.99 205.92 o -12 10 1 24392.97 24659.73 1334.35 o -10 10 1 17082.77 16680.25 747.82 o -8 10 1 3336.01 2733.90 227.33 o -6 10 1 12021.01 12330.67 578.00 o -4 10 1 36987.22 36367.96 1218.41 o -2 10 1 813.69 891.10 131.76 o 0 10 1 16814.95 17240.06 665.52 o 2 10 1 54078.93 53321.52 2014.22 o 4 10 1 8657.19 8683.01 306.71 o 6 10 1 16665.30 16002.43 498.32 o 8 10 1 33257.01 34166.87 1050.98 o 10 10 1 12699.88 12549.49 656.84 o 12 10 1 7418.03 7456.42 379.56 o 14 10 1 16973.92 17388.05 988.05 o -11 11 1 1219.15 913.00 418.39 o -9 11 1 4361.25 4415.74 279.15 o -7 11 1 5607.74 5397.33 326.85 o -5 11 1 656.02 767.45 161.22 o -3 11 1 5890.29 5641.31 335.49 o -1 11 1 3533.60 3836.61 473.23 o 1 11 1 894.81 1094.87 163.99 o 3 11 1 1220.63 1588.26 391.67 o 5 11 1 6869.44 7419.95 393.22 o 7 11 1 49.77 302.92 111.32 o 9 11 1 1267.33 1392.62 171.47 o 11 11 1 8230.71 8136.67 455.91 o -10 12 1 101.63 543.18 223.97 o -8 12 1 3.20 318.25 314.26 o -6 12 1 205.30 784.26 386.14 o -4 12 1 66.52 186.39 138.30 o -2 12 1 1.92 673.53 232.85 o 0 12 1 30.36 370.50 162.20 o 2 12 1 913.82 917.66 224.33 o 4 12 1 152.88 335.45 215.65 o 6 12 1 82.30 11.98 180.63 o -5 13 1 980.35 1296.65 324.39 o -3 13 1 12963.21 12821.68 745.49 o 1 13 1 45.08 167.73 239.61 o 3 13 1 6185.67 6168.92 814.21 o -18 0 2 8331.47 7976.19 397.20 o -16 0 2 60000.61 61016.35 3074.36 o -14 0 2 68455.81 65865.41 4399.58 o -12 0 2 2747.26 2606.63 217.03 o -10 0 2 39458.64 33615.13 1858.81 o -8 0 2 95460.00 80489.95 2755.16 o -6 0 2 20.35 260.65 25.70 o -4 0 2 522240.97 469392.19 11451.40 o 2 0 2 152432.52 131630.16 12238.92 o 4 0 2 164652.38 142961.41 6156.09 o 8 0 2 13109.48 11185.54 649.25 o 10 0 2 60659.48 56678.44 2278.12 o 12 0 2 55748.85 48887.48 1882.77 o 14 0 2 18112.41 18962.24 810.98 o 16 0 2 27512.68 27574.25 2101.15 o 18 0 2 13446.16 15236.97 600.23 o 20 0 2 2469.98 2326.04 257.12 o -19 1 2 14001.83 14683.70 649.25 o -17 1 2 12682.76 13606.46 542.49 o -15 1 2 5461.00 5241.10 250.07 o -13 1 2 22124.55 22475.29 645.94 o -11 1 2 37546.65 38701.84 1413.44 o -9 1 2 2792.17 3727.47 169.05 o -7 1 2 72041.52 68724.78 2214.90 o -5 1 2 77596.88 74005.35 1315.78 o -3 1 2 3578.82 3395.41 69.04 o -1 1 2 89690.37 55383.78 25935.01 o 1 1 2 273069.38 241626.55 28377.38 o 3 1 2 62888.66 62348.18 1163.12 o 5 1 2 19221.53 17529.41 358.53 o 7 1 2 55903.89 54731.95 978.28 o 9 1 2 5004.64 4451.52 140.76 o 11 1 2 1735.33 1208.91 164.96 o 13 1 2 26529.79 26917.24 1083.77 o 15 1 2 45.19 49.58 67.53 o 17 1 2 82.04 254.44 73.43 o 19 1 2 13816.14 14075.15 987.00 o -18 2 2 4076.88 3836.94 237.28 o -16 2 2 1733.26 1447.06 223.56 o -14 2 2 57.31 400.30 76.39 o -12 2 2 900.51 1207.39 89.56 o -10 2 2 2258.66 2182.51 84.49 o -8 2 2 4117.87 4617.22 134.61 o -6 2 2 635.17 1258.38 40.75 o -4 2 2 5601.54 4785.92 119.42 o -2 2 2 554.21 495.10 18.95 o 0 2 2 676.49 754.17 47.03 o 2 2 2 1687.82 2077.12 109.58 o 4 2 2 2106.77 1833.17 48.80 o 6 2 2 1208.37 1367.91 56.74 o 8 2 2 16636.64 18253.14 521.43 o 10 2 2 64.81 215.55 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