#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210082.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_2210082_Fobs loop_ _publ_author_name 'Ma, Peng-Tao' 'Hu, Fu-Xin' 'Li, Ming-Xue' 'Wang, Jing-Ping' _publ_section_title ; Hydronium \m-chloro-bis[bis(1,10-phenanthroline)copper(I)] hexatungstate monohydrate ; _journal_coeditor_code BI2028 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2241 _journal_page_last m2243 _journal_volume 62 _journal_year 2006 _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 118.138 _cell_angle_gamma 90.000 _cell_length_a 26.1354 _cell_length_b 16.2883 _cell_length_c 14.1273 _exptl_crystal_F_000 4268.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bi2028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NJY1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1487.05 _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 576990.50 510565.12 6261.16 o 6 0 0 69229.97 42393.54 893.89 o 8 0 0 523714.25 490650.03 5174.34 o 10 0 0 1024188.81 1052473.50 14069.04 o 12 0 0 187764.36 202218.86 2713.12 o 14 0 0 5119.84 5738.37 451.25 o 16 0 0 82562.95 85959.88 2238.36 o 18 0 0 41989.63 39976.04 1603.13 o 20 0 0 54081.69 55960.08 1955.98 o 22 0 0 20953.39 20788.06 2159.28 o 24 0 0 177.05 0.00 910.06 o 26 0 0 18037.83 11805.46 2047.63 o 3 1 0 2906.19 3188.54 177.64 o 5 1 0 30914.63 33864.82 510.71 o 7 1 0 26073.56 24623.59 424.20 o 9 1 0 35023.33 39160.36 608.07 o 11 1 0 3514.72 3143.47 224.50 o 13 1 0 15327.75 13424.61 429.71 o 15 1 0 16236.53 14686.22 664.32 o 17 1 0 17237.18 18487.26 1186.56 o 19 1 0 11886.76 11095.61 848.96 o 21 1 0 13976.11 13496.67 1517.50 o 23 1 0 4668.50 4721.94 965.04 o 25 1 0 5126.19 2698.10 927.21 o 27 1 0 4682.90 4833.31 1155.10 o 0 2 0 1344018.25 1153859.37 19342.92 o 2 2 0 324185.94 292939.25 5420.32 o 6 2 0 126770.12 154711.64 2025.63 o 8 2 0 9304.51 8759.09 398.04 o 10 2 0 97650.66 104924.75 1327.12 o 12 2 0 1996.35 3032.84 237.62 o 14 2 0 145931.16 147445.03 1824.88 o 16 2 0 426849.91 431208.22 4073.19 o 18 2 0 6163.23 6205.03 690.93 o 20 2 0 6396.47 7352.35 764.28 o 22 2 0 10.58 0.00 403.18 o 24 2 0 24698.04 26082.80 2861.83 o 26 2 0 58388.03 47830.55 3013.51 o 1 3 0 9675.06 11187.41 295.49 o 3 3 0 15711.19 18227.24 473.66 o 5 3 0 19299.23 20908.41 1037.19 o 7 3 0 10086.31 9625.66 582.47 o 9 3 0 23920.93 24395.00 537.86 o 11 3 0 511.84 273.41 160.39 o 13 3 0 3329.71 3642.18 312.55 o 15 3 0 564.67 817.48 262.24 o 17 3 0 16694.82 16430.73 772.32 o 19 3 0 1822.93 1425.65 590.01 o 21 3 0 7611.67 8506.46 852.65 o 23 3 0 9.12 0.00 443.26 o 25 3 0 490.98 1203.81 1002.75 o 27 3 0 946.63 595.05 847.81 o 0 4 0 482705.72 475550.66 6047.18 o 2 4 0 894.05 891.27 544.02 o 4 4 0 132517.50 162563.31 2326.30 o 6 4 0 279633.53 294791.41 4198.51 o 8 4 0 29570.11 28182.68 836.87 o 10 4 0 20389.12 26724.87 622.56 o 12 4 0 104821.65 102664.49 1368.66 o 14 4 0 269891.47 263985.31 3912.08 o 16 4 0 503708.59 506453.53 5407.14 o 18 4 0 36316.08 36824.56 1124.04 o 20 4 0 3501.18 3088.54 620.93 o 22 4 0 281.67 383.32 650.98 o 24 4 0 60771.68 58453.41 2988.92 o 26 4 0 80799.63 82769.48 3163.88 o 1 5 0 47.73 48.05 115.30 o 3 5 0 34133.71 38993.57 672.61 o 5 5 0 4904.35 5798.18 376.97 o 7 5 0 9803.69 10721.25 419.95 o 9 5 0 18344.57 21418.26 597.84 o 11 5 0 12181.81 13141.65 696.78 o 13 5 0 19094.34 19412.97 815.96 o 15 5 0 28660.66 29941.30 981.96 o 17 5 0 123.40 275.95 302.09 o 19 5 0 3947.91 3757.39 524.84 o 21 5 0 15032.54 16125.29 1310.05 o 23 5 0 24746.16 25004.61 1366.83 o 25 5 0 12951.25 16170.19 1266.66 o 0 6 0 1495171.25 1397107.75 27191.10 o 2 6 0 502650.03 465784.22 4644.56 o 4 6 0 140599.36 119118.30 1457.70 o 6 6 0 179.52 1851.81 409.66 o 8 6 0 105881.32 102279.92 1740.27 o 10 6 0 368138.19 383050.97 3977.76 o 12 6 0 15342.09 16388.11 838.78 o 14 6 0 846.14 673.04 486.19 o 16 6 0 132268.91 132380.89 3557.84 o 18 6 0 21292.06 19602.11 1184.33 o 20 6 0 12250.37 10974.82 814.35 o 22 6 0 24622.81 20526.69 1281.30 o 24 6 0 8526.38 7402.89 960.28 o 26 6 0 17651.11 15036.11 1277.25 o 1 7 0 14513.96 17082.28 554.92 o 3 7 0 7594.23 8676.74 1052.36 o 5 7 0 2350.63 1808.16 255.41 o 7 7 0 26342.88 28688.86 898.64 o 9 7 0 20773.98 21789.43 819.11 o 11 7 0 2271.46 1705.71 301.26 o 13 7 0 6073.58 6049.03 631.72 o 15 7 0 1080.58 1147.33 364.69 o 17 7 0 7648.70 8675.22 702.18 o 19 7 0 11201.52 11374.55 815.47 o 21 7 0 84.77 79.30 496.31 o 23 7 0 3908.12 2613.02 702.99 o 25 7 0 3488.22 4004.58 844.64 o 0 8 0 1740630.63 1607785.75 19372.41 o 2 8 0 719909.37 704530.19 6503.94 o 4 8 0 82273.64 66683.12 1252.02 o 6 8 0 47623.66 44145.82 779.48 o 8 8 0 92448.19 87434.39 1745.12 o 10 8 0 410983.72 415641.91 7930.83 o 12 8 0 44625.84 46636.58 2295.15 o 14 8 0 648.57 557.19 363.60 o 16 8 0 62068.36 63726.60 1858.13 o 18 8 0 12984.92 13352.07 876.12 o 20 8 0 10545.48 10084.50 957.15 o 22 8 0 20399.21 19878.93 1316.26 o 24 8 0 4291.04 3457.81 875.59 o 1 9 0 11903.39 12902.06 553.61 o 3 9 0 9234.94 9988.12 550.85 o 5 9 0 5248.24 4998.56 327.00 o 7 9 0 137235.36 145416.75 2857.21 o 9 9 0 64889.61 60614.18 1716.66 o 11 9 0 30421.77 27916.40 1891.74 o 13 9 0 143.74 91.27 433.58 o 15 9 0 21399.50 19347.80 1380.59 o 17 9 0 33828.15 33016.73 1401.66 o 19 9 0 38516.42 33155.23 1325.11 o 21 9 0 3466.00 3273.50 615.52 o 23 9 0 1003.29 150.54 585.11 o 0 10 0 279153.41 286374.19 5689.96 o 2 10 0 229.80 331.23 249.94 o 4 10 0 71482.38 77659.38 1351.10 o 6 10 0 241154.86 255199.14 3963.87 o 8 10 0 23880.29 22349.71 968.42 o 10 10 0 7888.63 11219.59 1195.50 o 12 10 0 45692.27 44096.90 1855.98 o 14 10 0 120745.51 121583.50 7841.87 o 16 10 0 277236.50 282600.72 7067.68 o 18 10 0 18543.35 19732.10 1211.92 o 20 10 0 9514.61 12652.82 1280.68 o 22 10 0 1765.04 2423.22 676.39 o 1 11 0 20140.71 21728.51 840.74 o 3 11 0 24665.15 26604.62 816.88 o 5 11 0 2370.18 2128.35 466.43 o 7 11 0 31485.55 31657.01 1189.12 o 9 11 0 11936.64 14005.01 1420.14 o 11 11 0 82.74 391.59 474.66 o 13 11 0 35423.88 35327.43 1772.62 o 15 11 0 127.85 636.99 586.95 o 17 11 0 101.78 171.11 609.49 o 19 11 0 3797.30 2279.76 646.30 o 21 11 0 11316.33 9749.84 1087.01 o 0 12 0 280919.84 274657.97 7830.28 o 2 12 0 8861.93 7903.45 553.18 o 4 12 0 1757.81 3494.98 550.05 o 6 12 0 33351.67 34494.49 2636.29 o 8 12 0 6257.80 7669.74 903.09 o 10 12 0 33100.36 35228.07 1756.81 o 12 12 0 2108.56 2446.17 707.57 o 14 12 0 33751.54 37789.25 1942.44 o 16 12 0 98853.85 97265.91 3163.11 o 18 12 0 1066.17 1406.65 688.88 o 20 12 0 2359.57 1451.45 654.01 o 1 13 0 21034.21 21605.06 1048.14 o 3 13 0 9563.94 8792.19 1154.63 o 5 13 0 122.42 64.15 372.33 o 7 13 0 25194.12 25866.67 1197.04 o 9 13 0 13414.01 16272.81 1361.15 o 11 13 0 1597.45 2407.46 1173.38 o 13 13 0 22490.46 25032.93 1733.15 o 15 13 0 3238.63 2681.03 831.65 o 17 13 0 1560.09 1255.38 743.53 o 19 13 0 545.96 0.00 635.19 o 0 14 0 568150.56 566803.19 12755.54 o 2 14 0 108530.88 109750.78 2426.70 o 4 14 0 91487.09 93673.53 3399.48 o 6 14 0 16406.74 16788.34 1070.43 o 8 14 0 95812.95 97915.35 3036.76 o 10 14 0 133328.27 131092.19 5398.20 o 12 14 0 27842.33 25492.02 1888.58 o 14 14 0 4343.76 3521.05 942.32 o 16 14 0 6291.30 5931.65 1369.30 o 18 14 0 15347.22 11938.18 3100.93 o 1 15 0 1482.31 1897.72 741.27 o 3 15 0 11977.33 12668.72 981.52 o 5 15 0 4257.49 5119.90 735.53 o 7 15 0 39558.22 41839.25 2015.91 o 9 15 0 48065.65 50218.18 6556.83 o 11 15 0 1905.89 4437.36 983.11 o 13 15 0 800.47 1185.95 759.07 o 15 15 0 1975.59 979.07 822.63 o 17 15 0 23938.14 20716.83 1861.65 o 0 16 0 150874.08 152971.70 5696.28 o 2 16 0 4395.47 5079.25 1333.49 o 4 16 0 998.11 1083.43 653.59 o 6 16 0 11409.12 10255.97 2041.31 o 8 16 0 3176.74 4121.34 961.39 o 10 16 0 16508.47 17150.18 1615.55 o 12 16 0 614.10 2461.89 1637.89 o 14 16 0 7174.20 9622.24 2113.99 o 1 17 0 214.02 218.25 636.75 o 3 17 0 18408.09 16850.13 1576.00 o 5 17 0 2497.72 2048.80 649.68 o 7 17 0 31607.29 31728.77 1931.68 o 9 17 0 34834.80 37027.26 2121.79 o 11 17 0 530.56 293.45 749.56 o 13 17 0 1146.80 1085.11 828.33 o 0 18 0 4068.55 2195.09 1314.53 o 2 18 0 3964.61 3173.28 1123.88 o 4 18 0 21434.49 25426.88 1921.13 o 6 18 0 42273.25 42899.07 3400.07 o 8 18 0 9609.93 8204.74 2022.35 o 10 18 0 168.78 0.00 753.78 o 1 19 0 6836.28 4716.07 1762.18 o 3 19 0 17291.33 12825.39 1577.43 o 5 19 0 212.32 0.00 1135.46 o -27 1 1 6665.59 8000.12 1289.41 o -25 1 1 34215.88 37952.44 2031.00 o -23 1 1 25516.76 23071.99 1190.78 o -21 1 1 49836.34 46428.20 1541.19 o -19 1 1 30721.88 28967.71 978.76 o -17 1 1 39.73 0.00 274.28 o -15 1 1 9254.94 11888.32 518.32 o -13 1 1 557094.94 557075.88 4342.85 o -11 1 1 1053800.75 1052603.37 7466.00 o -9 1 1 931107.00 915402.56 7058.65 o -7 1 1 179549.77 144515.64 1405.05 o -5 1 1 133739.36 99208.41 1179.61 o -3 1 1 782382.13 705972.06 7948.09 o 1 1 1 1611961.50 1537872.38 26227.33 o 3 1 1 19371.40 28612.41 453.94 o 5 1 1 52202.64 56455.18 1166.44 o 7 1 1 84317.41 83274.18 1420.47 o 9 1 1 153825.48 185422.03 1831.45 o 11 1 1 27898.16 36056.07 619.66 o 13 1 1 40812.34 38492.92 717.73 o 15 1 1 100777.44 97183.54 1702.05 o 17 1 1 27038.56 26193.27 924.54 o 19 1 1 101110.63 100943.04 2294.57 o 21 1 1 33905.07 35825.58 1434.98 o 23 1 1 4428.16 6026.74 1407.22 o 25 1 1 11248.83 7129.91 1218.45 o -28 2 1 15335.24 15987.93 1864.35 o -26 2 1 11865.11 11224.41 1406.91 o -24 2 1 6157.75 4436.19 718.11 o -22 2 1 4182.09 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