#------------------------------------------------------------------------------ #$Date: 2016-04-02 18:31:13 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180716 $ #$URL: svn://www.crystallography.net/cod/hkl/2/00/34/2003460.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_2003460_Fobs loop_ _publ_author_name 'Leban, I.' 'Bren\cis,trans-(2,2'-Bipyridine-N,N')dibromobis(4-methylpyridine-N)tungsten(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 817 _journal_page_last 820 _journal_volume 51 _journal_year 1995 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1304.00 _cod_data_source_file hu1136sup2.hkl _cod_data_source_block cehw #BEGIN Tags that were not found in dictionaries: _shelx_title ' W Br2 bipy (pic)2 P2(1)/n 20 deg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 65952.28 75906.48 437.65 o 4 0 0 79486.45 91864.04 455.86 o 6 0 0 139100.39 151437.77 701.13 o 8 0 0 2812.58 2836.51 118.55 o 10 0 0 35779.82 34196.87 274.15 o 12 0 0 11218.85 9717.95 334.24 o 1 1 0 253.95 220.67 39.48 o 2 1 0 23046.24 27997.28 2051.09 o 3 1 0 1849.01 2215.83 109.00 o 4 1 0 23784.03 26741.96 449.39 o 5 1 0 1029.80 1057.65 72.13 o 6 1 0 3461.35 3837.18 98.05 o 7 1 0 37.75 -81.38 333.15 o 8 1 0 3164.88 3289.00 124.06 o 9 1 0 427.32 270.25 260.95 o 10 1 0 7707.71 7158.97 182.65 o 11 1 0 11.30 71.63 342.09 o 12 1 0 21.16 -383.66 398.48 o 0 2 0 216411.19 163138.34 822.01 o 1 2 0 8481.15 6912.89 1686.25 o 2 2 0 17596.62 17478.32 3376.55 o 3 2 0 16330.83 18258.51 2021.04 o 4 2 0 30777.32 34968.43 2055.91 o 5 2 0 18548.89 20303.73 743.72 o 6 2 0 55582.10 62937.11 1928.60 o 7 2 0 2366.78 2707.25 117.55 o 8 2 0 6532.32 7222.08 217.46 o 9 2 0 901.74 672.80 288.58 o 10 2 0 18302.63 18291.18 238.79 o 11 2 0 2158.25 1722.80 701.61 o 12 2 0 7101.46 6125.29 419.23 o 1 3 0 1.60 94.95 130.80 o 2 3 0 261.66 344.38 155.46 o 3 3 0 5.88 -19.29 159.40 o 4 3 0 120.12 7.18 345.10 o 5 3 0 228.74 -19.60 124.66 o 6 3 0 710.86 815.69 137.16 o 7 3 0 565.40 453.19 318.56 o 8 3 0 406.95 828.40 277.26 o 9 3 0 78.10 -438.62 683.73 o 10 3 0 397.07 567.58 348.36 o 11 3 0 23.74 441.52 377.51 o 12 3 0 705.12 371.87 453.08 o 0 4 0 265.65 339.95 214.50 o 1 4 0 8277.46 6978.16 354.53 o 2 4 0 74724.96 61996.22 10740.13 o 3 4 0 56218.57 49797.22 10459.29 o 4 4 0 40224.62 39208.73 7315.33 o 5 4 0 4404.03 4697.88 647.32 o 6 4 0 7321.41 8404.16 1152.42 o 7 4 0 6532.95 7132.70 451.47 o 8 4 0 21214.71 23043.63 1512.00 o 9 4 0 8617.07 9195.81 377.78 o 10 4 0 3916.85 4030.43 246.96 o 11 4 0 1265.87 1197.52 418.24 o 1 5 0 11306.75 9077.05 277.00 o 2 5 0 11226.54 10451.48 932.00 o 3 5 0 2918.86 2507.58 306.61 o 4 5 0 2837.71 2638.97 655.22 o 5 5 0 1197.37 1040.74 211.64 o 6 5 0 7189.89 6936.51 1227.87 o 7 5 0 7832.60 8495.70 1604.77 o 8 5 0 965.85 816.39 262.31 o 9 5 0 381.70 516.94 368.15 o 10 5 0 67.05 -341.58 581.31 o 11 5 0 846.30 272.70 1251.11 o 0 6 0 985.53 792.84 125.89 o 1 6 0 17828.40 13933.84 180.50 o 2 6 0 35179.34 29332.84 1518.36 o 3 6 0 100213.29 89880.27 10111.01 o 4 6 0 20030.73 18594.58 2871.46 o 5 6 0 96.30 116.63 294.22 o 6 6 0 1082.79 1219.07 338.63 o 7 6 0 17515.11 17307.45 2804.67 o 8 6 0 14001.33 14375.78 2120.72 o 9 6 0 12751.03 12469.82 1622.31 o 10 6 0 1019.08 1200.33 444.34 o 11 6 0 405.72 -706.19 489.56 o 1 7 0 12040.22 9220.50 133.29 o 2 7 0 1234.50 987.93 271.96 o 3 7 0 1322.99 1213.48 420.77 o 4 7 0 1024.77 1061.53 191.41 o 5 7 0 12.20 136.94 328.23 o 6 7 0 1015.92 93.00 683.29 o 7 7 0 5478.18 5119.73 1336.65 o 8 7 0 225.96 804.95 399.86 o 9 7 0 106.05 15.75 439.53 o 10 7 0 9.04 115.37 477.00 o 11 7 0 2292.74 3171.43 879.48 o 0 8 0 627.66 548.96 249.15 o 1 8 0 21832.40 11347.44 1971.14 o 2 8 0 2575.83 1567.74 436.34 o 3 8 0 29369.32 20170.76 3727.13 o 4 8 0 1419.03 1140.06 191.53 o 5 8 0 6875.36 5577.58 691.08 o 6 8 0 886.28 427.40 771.46 o 7 8 0 16938.34 14587.70 2680.54 o 8 8 0 1155.49 752.09 293.07 o 9 8 0 6203.71 5410.21 1186.20 o 10 8 0 339.23 911.96 578.24 o 11 8 0 2655.40 2376.25 325.08 o 1 9 0 2663.50 2368.49 112.35 o 2 9 0 0.03 18.57 269.44 o 3 9 0 733.02 591.34 157.76 o 4 9 0 165.13 214.99 505.75 o 5 9 0 1933.08 1665.96 229.01 o 6 9 0 1.83 -215.08 425.09 o 7 9 0 179.61 428.51 554.88 o 8 9 0 18.88 763.16 313.54 o 9 9 0 1524.91 913.15 624.41 o 10 9 0 88.46 617.45 720.47 o 11 9 0 1056.75 540.88 447.02 o 0 10 0 402.42 671.12 309.46 o 1 10 0 36182.41 28437.88 224.95 o 2 10 0 85.14 180.30 527.03 o 3 10 0 2748.13 2132.50 140.85 o 4 10 0 117.48 202.96 304.20 o 5 10 0 32458.00 29698.64 300.08 o 6 10 0 61.58 -10.55 736.59 o 7 10 0 7189.91 7079.84 274.49 o 8 10 0 0.24 -455.07 561.07 o 9 10 0 3052.43 2445.03 322.62 o 10 10 0 13.88 -15.76 641.80 o 1 11 0 12886.15 10831.76 171.52 o 2 11 0 1.82 264.05 297.40 o 3 11 0 2127.13 2124.56 139.92 o 4 11 0 124.72 159.46 301.22 o 5 11 0 3455.31 3241.24 296.30 o 6 11 0 1.09 -239.66 371.06 o 7 11 0 1963.92 2421.86 223.94 o 8 11 0 14.99 1110.24 464.37 o 9 11 0 4987.61 5106.06 314.19 o 10 11 0 29.42 -218.06 1481.62 o 0 12 0 1947.07 1415.06 184.67 o 1 12 0 29633.32 24889.87 230.11 o 2 12 0 604.28 344.58 165.42 o 3 12 0 4510.42 3909.40 157.48 o 4 12 0 1081.37 819.65 199.36 o 5 12 0 26741.20 23287.27 1174.90 o 6 12 0 1199.86 1311.67 386.52 o 7 12 0 4786.15 4941.59 467.15 o 8 12 0 304.21 213.81 528.67 o 9 12 0 4361.35 3559.51 303.34 o 10 12 0 475.96 723.37 417.84 o 1 13 0 1461.30 1076.18 135.08 o 2 13 0 17.05 68.50 263.50 o 3 13 0 622.75 673.24 286.42 o 4 13 0 350.31 543.99 299.56 o 5 13 0 721.29 724.59 381.73 o 6 13 0 17.06 144.23 364.83 o 7 13 0 78.94 -534.98 423.05 o 8 13 0 84.84 348.99 436.13 o 9 13 0 1717.91 1006.39 557.17 o 0 14 0 2429.22 2161.84 198.49 o 1 14 0 11126.72 9901.12 220.42 o 2 14 0 3656.50 3609.63 221.29 o 3 14 0 9177.29 8214.39 368.57 o 4 14 0 4116.71 3442.52 348.50 o 5 14 0 7062.91 6022.23 403.11 o 6 14 0 1207.10 1088.11 235.84 o 7 14 0 3821.67 3535.03 656.54 o 8 14 0 1686.37 1470.61 315.14 o 9 14 0 4046.57 4050.62 316.92 o 1 15 0 477.31 471.12 292.25 o 2 15 0 504.01 578.65 293.27 o 3 15 0 20.63 331.59 301.79 o 4 15 0 430.26 555.54 206.94 o 5 15 0 6.39 34.98 324.89 o 6 15 0 419.81 15.60 375.91 o 7 15 0 719.69 955.30 420.05 o 8 15 0 598.53 620.54 460.69 o 9 15 0 20.74 -563.67 830.46 o 0 16 0 1598.71 1363.08 222.83 o 1 16 0 1648.21 1805.83 158.31 o 2 16 0 9320.33 9257.68 426.14 o 3 16 0 4064.71 4239.92 184.48 o 4 16 0 4463.52 4007.52 194.79 o 5 16 0 563.14 378.90 361.35 o 6 16 0 963.12 810.94 403.82 o 7 16 0 1412.47 665.43 457.36 o 8 16 0 3063.87 3264.31 275.41 o 1 17 0 384.22 793.28 319.63 o 2 17 0 1173.54 712.14 391.60 o 3 17 0 89.25 356.48 328.46 o 4 17 0 1779.27 2221.80 185.34 o 5 17 0 75.51 -208.34 373.83 o 6 17 0 883.05 989.20 334.68 o 7 17 0 401.28 1098.21 425.11 o 8 17 0 203.27 -654.67 739.99 o 0 18 0 1480.39 754.46 491.94 o 1 18 0 589.96 482.42 275.14 o 2 18 0 5065.50 5630.13 201.29 o 3 18 0 1592.87 1307.30 184.42 o 4 18 0 2104.14 2498.44 194.98 o 5 18 0 239.95 58.39 382.74 o 6 18 0 1522.51 1961.04 212.37 o 7 18 0 405.58 41.91 909.74 o 1 19 0 42.53 -170.54 330.22 o 2 19 0 192.91 -422.84 363.67 o 3 19 0 4.72 116.60 353.94 o 4 19 0 111.03 -51.50 524.61 o 5 19 0 0.12 434.06 466.39 o 6 19 0 232.87 554.33 288.74 o 0 20 0 2837.94 3416.36 277.88 o 1 20 0 9.00 53.35 355.58 o 2 20 0 1473.62 1783.58 222.72 o 3 20 0 155.32 18.76 376.54 o 4 20 0 1124.70 1272.96 302.77 o 5 20 0 50.25 -563.43 613.44 o 1 21 0 19.61 428.35 589.10 o 2 21 0 37.82 555.91 384.36 o 3 21 0 6.47 182.78 404.80 o 4 21 0 228.62 277.36 421.49 o 0 22 0 2148.62 2708.83 320.43 o 1 22 0 107.82 84.11 407.09 o 2 22 0 687.89 528.45 419.57 o -11 0 1 10466.92 9646.50 213.85 o -9 0 1 10064.16 10087.66 177.25 o -7 0 1 3319.86 3447.96 158.35 o -5 0 1 99234.73 108744.70 916.10 o -3 0 1 26149.22 30343.62 197.42 o -1 0 1 30498.00 33270.67 1067.54 o 1 0 1 58486.03 67692.10 549.07 o 3 0 1 88.47 -2.57 91.87 o 5 0 1 30607.36 35814.02 256.12 o 7 0 1 16799.50 17528.27 153.84 o 9 0 1 669.31 633.00 168.48 o 11 0 1 6805.13 6638.35 203.93 o -12 1 1 68.30 7.01 404.72 o -11 1 1 10115.49 9929.74 266.47 o -10 1 1 393.52 353.24 321.76 o -9 1 1 1713.66 1851.34 209.78 o -8 1 1 1185.58 884.80 289.83 o -7 1 1 27673.23 29582.65 3026.73 o -6 1 1 98.45 164.36 264.34 o -5 1 1 39781.52 42479.75 551.48 o -4 1 1 168.67 -74.08 167.84 o -3 1 1 703.68 901.60 59.76 o -2 1 1 13767.44 16209.88 683.62 o -1 1 1 104955.34 107963.78 5341.23 o 0 1 1 5917.06 4975.33 235.22 o 1 1 1 67993.59 74153.80 921.15 o 2 1 1 794.12 916.24 34.11 o 3 1 1 7968.40 9200.79 71.96 o 4 1 1 258.48 368.84 76.98 o 5 1 1 94709.52 106051.00 541.53 o 6 1 1 3948.18 4480.68 99.17 o 7 1 1 14783.64 15885.91 152.37 o 8 1 1 642.24 553.81 141.79 o 9 1 1 16346.07 16455.64 199.18 o 10 1 1 648.85 991.42 192.53 o 11 1 1 14715.81 13980.56 235.80 o 12 1 1 610.60 888.24 395.53 o -12 2 1 3.90 227.20 730.12 o -11 2 1 8448.68 8189.68 235.20 o -10 2 1 2594.56 2375.59 188.84 o -9 2 1 7543.75 7969.50 605.32 o -8 2 1 10791.22 11298.04 1383.36 o -7 2 1 12988.49 12986.16 2765.74 o -6 2 1 21.87 -789.55 367.04 o -5 2 1 41765.59 40836.44 365.61 o -4 2 1 15943.61 15472.70 3647.19 o -3 2 1 13070.81 13496.18 1732.19 o -2 2 1 17039.88 19693.59 1874.42 o -1 2 1 22953.00 23183.56 1605.76 o 0 2 1 5719.29 5426.93 342.36 o 1 2 1 21721.67 23012.19 1115.35 o 2 2 1 65041.40 74908.73 2889.22 o 3 2 1 417.22 429.92 252.66 o 4 2 1 1172.32 1426.19 61.17 o 5 2 1 17508.55 19638.35 460.03 o 6 2 1 5712.14 6152.49 155.17 o 7 2 1 3997.53 4408.96 117.93 o 8 2 1 4164.92 3957.52 198.70 o 9 2 1 118.53 191.94 271.79 o 10 2 1 3.42 263.97 306.52 o 11 2 1 2446.98 2703.81 187.66 o 12 2 1 198.17 -74.67 414.81 o -12 3 1 254.58 281.03 695.58 o -11 3 1 2575.18 2889.69 1057.67 o -10 3 1 3620.28 3328.67 228.27 o -9 3 1 10904.43 10485.26 1378.21 o -8 3 1 38.56 705.43 371.86 o -7 3 1 13768.02 13826.82 3074.77 o -6 3 1 2742.22 2899.14 279.20 o -5 3 1 15353.97 14595.84 246.32 o -4 3 1 15598.24 14463.08 2496.31 o -3 3 1 56795.60 49620.40 11381.31 o -2 3 1 186.85 135.02 134.90 o -1 3 1 40455.34 38074.62 5734.25 o 0 3 1 18148.85 16801.95 1825.84 o 1 3 1 55545.90 55515.36 4754.43 o 2 3 1 9790.64 10768.39 545.01 o 3 3 1 70639.12 79773.31 4406.92 o 4 3 1 2775.96 3225.50 179.29 o 5 3 1 18213.58 20298.32 442.26 o 6 3 1 12608.19 13553.67 232.37 o 7 3 1 17220.60 18548.44 200.35 o 8 3 1 56.12 392.29 242.94 o 9 3 1 15112.47 15535.36 210.25 o 10 3 1 1085.26 1426.84 400.48 o 11 3 1 4221.32 4789.51 277.22 o -12 4 1 904.16 1020.29 365.06 o -11 4 1 3267.02 2893.95 273.09 o -10 4 1 1314.66 1031.08 377.89 o -9 4 1 2898.05 2322.06 679.24 o -8 4 1 14555.97 13846.83 3226.65 o -7 4 1 21729.67 19759.53 2684.59 o -6 4 1 774.33 653.13 459.34 o -5 4 1 1364.87 1197.18 168.05 o -4 4 1 5994.85 5402.08 665.75 o -3 4 1 2454.67 2349.76 379.75 o -2 4 1 19960.87 16831.32 4039.34 o -1 4 1 34342.72 29129.28 5246.26 o 0 4 1 1986.98 1912.39 209.23 o 1 4 1 182.22 228.10 63.23 o 2 4 1 6230.96 6062.01 412.54 o 3 4 1 16748.52 18981.25 1343.78 o 4 4 1 3520.56 3649.41 343.35 o 5 4 1 5431.14 6136.38 266.47 o 6 4 1 206.31 385.20 135.54 o 7 4 1 102.54 -236.07 424.06 o 8 4 1 5582.62 6009.69 155.77 o 9 4 1 5907.49 6459.30 187.63 o 10 4 1 136.96 161.93 340.77 o 11 4 1 53.09 -540.68 397.45 o -11 5 1 98.49 -842.80 553.69 o -10 5 1 3484.68 3924.51 1428.33 o -9 5 1 7916.62 7446.20 1869.27 o -8 5 1 8391.63 7404.61 891.10 o -7 5 1 2096.05 2233.24 340.17 o -6 5 1 325.76 345.12 239.22 o -5 5 1 1702.64 1439.05 281.83 o -4 5 1 27279.48 22705.22 1274.03 o -3 5 1 66006.14 59888.38 9439.45 o -2 5 1 9800.75 7772.61 1558.93 o -1 5 1 491.72 290.08 157.96 o 0 5 1 1078.72 973.50 285.67 o 1 5 1 11395.94 10296.33 2147.59 o 2 5 1 45378.37 43553.54 6630.06 o 3 5 1 67198.09 67922.34 8293.83 o 4 5 1 6761.99 7460.21 686.36 o 5 5 1 666.55 723.31 125.55 o 6 5 1 8068.57 9129.96 615.41 o 7 5 1 23830.57 26208.92 1898.11 o 8 5 1 14208.43 15392.63 408.59 o 9 5 1 7412.33 7653.47 266.91 o 10 5 1 723.03 778.28 183.58 o 11 5 1 1645.24 1803.06 208.97 o -11 6 1 674.83 51.62 650.29 o -10 6 1 316.43 360.01 566.06 o -9 6 1 2235.44 1080.97 581.60 o -8 6 1 11681.53 10863.48 1149.35 o -7 6 1 7913.84 7245.98 262.22 o -6 6 1 9438.42 7982.79 224.64 o -5 6 1 192.44 192.15 309.92 o -4 6 1 3763.07 3412.76 147.01 o -3 6 1 9383.58 7603.28 432.94 o -2 6 1 51740.69 45286.60 5138.24 o -1 6 1 12996.34 10172.38 1399.27 o 0 6 1 1357.06 1357.51 84.40 o 1 6 1 1627.01 1389.45 350.69 o 2 6 1 7181.69 6226.87 1003.72 o 3 6 1 15898.55 15663.56 2719.69 o 4 6 1 23531.10 23382.20 3191.22 o 5 6 1 166.03 158.40 223.81 o 6 6 1 177.15 205.98 268.78 o 7 6 1 13.34 -31.14 305.51 o 8 6 1 5059.22 5380.46 393.46 o 9 6 1 4352.04 4316.12 207.48 o 10 6 1 1452.31 1223.75 251.56 o 11 6 1 605.38 467.72 434.61 o -11 7 1 291.96 -1508.16 715.63 o -10 7 1 1271.66 1749.46 659.31 o -9 7 1 2495.60 2768.23 406.40 o -8 7 1 15693.23 13435.41 877.28 o -7 7 1 326.27 470.57 414.72 o -6 7 1 833.87 236.84 361.42 o -5 7 1 7000.83 5353.63 178.42 o -4 7 1 16558.28 12230.07 1101.54 o -3 7 1 19061.67 13225.16 2211.52 o -2 7 1 27691.12 17666.58 3117.42 o -1 7 1 735.70 718.21 155.83 o 0 7 1 3385.39 2716.45 507.84 o 1 7 1 20426.37 16611.67 2797.43 o 2 7 1 50720.28 27161.59 16884.84 o 3 7 1 6763.87 5487.24 2507.27 o 4 7 1 15035.37 12911.29 5207.44 o 5 7 1 2978.48 2752.95 927.07 o 6 7 1 9087.56 8878.70 2489.51 o 7 7 1 11044.18 10396.35 2824.19 o 8 7 1 22226.03 21008.36 4740.51 o 9 7 1 679.74 444.72 373.75 o 10 7 1 2915.69 2702.86 262.64 o 11 7 1 1789.40 1008.62 483.92 o -11 8 1 9.32 -503.77 940.56 o -10 8 1 3018.85 2688.10 460.01 o -9 8 1 2016.63 959.03 570.56 o -8 8 1 4657.11 3623.07 260.22 o -7 8 1 297.72 344.18 397.24 o -6 8 1 13562.55 10473.42 472.53 o -5 8 1 88.97 577.14 278.43 o -4 8 1 7337.10 5101.29 654.45 o -3 8 1 10790.01 7574.40 1359.24 o -2 8 1 11934.62 7689.26 1361.87 o -1 8 1 1729.79 1284.49 416.49 o 0 8 1 5578.35 3215.95 315.60 o 1 8 1 373.85 330.16 247.28 o 2 8 1 3882.57 2727.98 509.26 o 3 8 1 3622.06 2794.11 837.48 o 4 8 1 4859.31 4365.61 1200.45 o 5 8 1 2127.12 2004.27 660.70 o 6 8 1 1038.32 839.32 321.37 o 7 8 1 1152.28 955.27 245.42 o 8 8 1 1593.21 1849.82 592.39 o 9 8 1 32.34 98.11 394.26 o 10 8 1 329.42 -420.72 469.62 o 11 8 1 55.99 5.08 518.36 o -11 9 1 180.04 1807.31 753.04 o 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