#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015583.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_2015583_Fobs loop_ _publ_author_name 'Goforth, Andrea M.' 'Tershansy, Meredith A.' 'Smith, Mark D.' 'Peterson Jr, LeRoy' 'Loye, Hans-Conrad zur' _publ_section_title ; Tetrakis[2-(2-pyridyl)pyridinium] tetra-\m~3~-iodo-hexa-\m~2~-iodo-dodecaiodohexabismuthate and bis[tris(2,2'-bipyridine)ruthenium(II)] di-\m~4~-iodo-octa-\m~2~-iodo-dodecaiodohexabismuthate ; _journal_coeditor_code SQ3025 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m381 _journal_page_last m385 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.380 _cell_angle_beta 100.077 _cell_angle_gamma 92.010 _cell_length_a 12.7346 _cell_length_b 13.6135 _cell_length_c 14.5978 _exptl_crystal_F_000 2244.00 _reflns_d_resolution_high 0.7995 _[local]_cod_data_source_file sq3025IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ag3045xs in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1230.84 _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' 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 1 0 0 39711.68 38503.46 2338.03 o 2 0 0 107388.06 114136.92 2416.40 o 3 0 0 2002.78 2145.53 212.57 o 4 0 0 35203.74 35836.56 874.58 o 5 0 0 95285.91 97405.22 2174.43 o 6 0 0 30354.44 30730.21 828.00 o 7 0 0 3338.64 3521.19 263.80 o 8 0 0 27866.76 26311.15 790.46 o 9 0 0 53900.34 53796.08 1415.42 o 10 0 0 59381.23 62058.45 1623.38 o 11 0 0 974.86 1240.64 509.76 o 12 0 0 61328.13 63651.34 2255.57 o 13 0 0 2566.70 3001.84 479.97 o 14 0 0 5139.93 5221.53 577.86 o 15 0 0 222.39 410.69 289.34 o -15 1 0 15224.64 17476.22 1741.75 o -14 1 0 1752.29 1833.02 409.50 o -13 1 0 5998.25 6326.45 593.73 o -12 1 0 8453.10 7784.87 613.37 o -11 1 0 4042.86 4325.30 327.28 o -10 1 0 312.73 755.41 178.88 o -9 1 0 179076.55 184363.95 4122.77 o -8 1 0 189592.31 192541.36 4251.20 o -7 1 0 7163.49 6086.94 416.87 o -6 1 0 507.62 978.53 135.99 o -5 1 0 1971.81 2350.54 246.58 o -4 1 0 41547.31 43434.55 1041.30 o -3 1 0 47228.18 50723.60 1150.92 o -2 1 0 3617.20 4125.74 171.84 o -1 1 0 4356.08 4158.39 170.36 o 0 1 0 251740.06 267849.41 9397.32 o 1 1 0 305.29 473.95 39.56 o 2 1 0 53670.43 57493.89 1528.75 o 3 1 0 542.14 619.59 96.72 o 4 1 0 42238.73 43275.38 1021.89 o 5 1 0 251.68 333.53 91.28 o 6 1 0 2667.08 2391.92 171.20 o 7 1 0 14384.31 13553.30 475.85 o 8 1 0 341.83 672.10 161.86 o 9 1 0 757.96 821.76 158.28 o 10 1 0 56942.09 56508.34 2016.66 o 11 1 0 9926.19 9691.31 757.01 o 12 1 0 14424.34 14378.85 857.04 o 13 1 0 4254.61 4307.64 574.23 o 14 1 0 213.65 103.74 632.61 o 15 1 0 12540.68 14607.32 2122.53 o -15 2 0 7715.56 6931.22 990.52 o -14 2 0 12117.69 12173.69 842.16 o -13 2 0 3510.21 4611.15 845.61 o -12 2 0 6489.94 6893.18 579.23 o -11 2 0 886.63 1050.39 209.12 o -10 2 0 464.27 765.80 169.49 o -9 2 0 34027.20 34095.92 1004.27 o -8 2 0 90735.37 92619.55 2203.52 o -7 2 0 989.40 893.19 161.20 o -6 2 0 17929.97 17864.02 565.63 o -5 2 0 10916.03 11343.02 392.65 o -4 2 0 10553.72 9909.00 335.06 o -3 2 0 1533.62 1580.44 116.49 o -2 2 0 16768.74 18401.29 676.34 o -1 2 0 124304.55 136693.22 2878.42 o 0 2 0 47530.32 53973.27 1173.97 o 1 2 0 2092.99 2269.79 103.94 o 2 2 0 8199.30 9452.62 274.47 o 3 2 0 23088.58 24354.23 1159.99 o 4 2 0 7952.44 7821.97 217.51 o 5 2 0 206.07 251.76 112.93 o 6 2 0 51742.46 52911.30 1292.91 o 7 2 0 1556.75 1663.49 164.00 o 8 2 0 2420.93 2488.07 209.85 o 9 2 0 16508.12 15919.02 570.04 o 10 2 0 130324.79 123926.17 3718.60 o 11 2 0 12219.78 12220.95 1288.98 o 12 2 0 44052.35 44609.19 1756.93 o 13 2 0 9790.70 11326.07 847.02 o 14 2 0 2141.25 2897.03 506.61 o 15 2 0 22055.38 25150.49 1336.87 o -15 3 0 7625.05 8252.69 1109.77 o -14 3 0 51433.98 53244.08 3102.76 o -13 3 0 2569.05 2540.14 428.06 o -12 3 0 3876.56 4803.53 402.04 o -11 3 0 13185.08 14429.07 946.81 o -10 3 0 926.67 1188.22 204.31 o -9 3 0 9751.58 9654.78 450.64 o -8 3 0 2739.46 3152.51 254.37 o -7 3 0 32.93 133.00 91.78 o -6 3 0 58691.23 58281.79 2115.10 o -5 3 0 1463.56 1424.06 148.59 o -4 3 0 16108.92 16231.53 569.24 o -3 3 0 186.21 428.90 107.66 o -2 3 0 321.03 562.90 92.53 o -1 3 0 74804.13 77396.20 1873.43 o 0 3 0 1748.14 1676.90 105.56 o 1 3 0 24726.28 27961.22 685.55 o 2 3 0 1275.22 1498.11 109.99 o 3 3 0 8374.25 8734.46 288.64 o 4 3 0 1880.40 3216.57 540.76 o 5 3 0 94478.53 97749.63 2188.33 o 6 3 0 179046.05 181232.30 3282.15 o 7 3 0 4289.68 4270.69 216.59 o 8 3 0 3935.67 4105.11 226.56 o 9 3 0 85759.55 82989.42 1653.28 o 10 3 0 3455.73 3226.55 432.34 o 11 3 0 466.18 642.58 271.30 o 12 3 0 10029.71 10304.31 2212.54 o 13 3 0 22515.38 22124.75 1305.19 o 14 3 0 156.17 406.43 279.51 o 15 3 0 3732.64 4414.15 625.45 o -15 4 0 11879.88 12751.89 1392.27 o -14 4 0 7074.69 6181.56 919.93 o -13 4 0 661.97 905.14 459.87 o -12 4 0 444.29 254.11 200.84 o -11 4 0 981.50 1189.24 221.45 o -10 4 0 24798.67 24088.26 976.82 o -9 4 0 28170.59 26836.19 857.99 o -8 4 0 9083.37 9071.35 482.26 o -7 4 0 4771.33 4971.58 347.48 o -6 4 0 2295.44 1986.17 183.27 o -5 4 0 9891.51 10382.46 452.85 o -4 4 0 176312.83 178080.19 3819.34 o -3 4 0 10376.93 9946.38 322.34 o -2 4 0 26822.48 26746.30 671.47 o -1 4 0 132628.72 141915.34 3036.44 o 0 4 0 17089.27 18629.67 503.41 o 1 4 0 295333.97 307464.75 6433.45 o 2 4 0 26528.21 27018.03 690.48 o 3 4 0 41505.11 40395.99 984.26 o 4 4 0 35197.52 35980.81 989.60 o 5 4 0 107352.88 104970.63 2352.58 o 6 4 0 329.32 646.01 115.00 o 7 4 0 42136.23 42871.34 1282.10 o 8 4 0 2969.48 3218.04 241.89 o 9 4 0 96288.40 91835.31 5824.52 o 10 4 0 1882.63 1972.28 619.28 o 11 4 0 9916.23 10590.97 710.61 o 12 4 0 715.52 401.07 256.70 o 13 4 0 18239.03 18749.94 1059.13 o 14 4 0 11178.71 11673.14 849.20 o 15 4 0 16636.79 15662.04 1027.59 o -15 5 0 16005.32 16580.29 1606.66 o -14 5 0 1484.20 2221.54 676.44 o -13 5 0 31.41 265.57 211.60 o -12 5 0 702.68 1319.32 323.61 o -11 5 0 11992.24 10957.59 699.69 o -10 5 0 33188.80 33149.97 1028.21 o -9 5 0 519.85 662.57 168.79 o -8 5 0 63121.66 61546.92 1566.16 o -7 5 0 5602.55 5740.93 307.95 o -6 5 0 1533.05 1459.90 171.40 o -5 5 0 24896.13 24979.65 936.71 o -4 5 0 123976.43 124164.86 2738.79 o -3 5 0 62612.89 64457.93 1494.65 o -2 5 0 8187.07 8645.81 317.50 o -1 5 0 92129.33 97557.13 2158.66 o 0 5 0 109479.73 116231.21 2546.17 o 1 5 0 166169.58 180512.81 3869.86 o 2 5 0 5855.61 6515.57 269.59 o 3 5 0 882.52 1352.94 177.23 o 4 5 0 81751.44 82568.73 1896.56 o 5 5 0 547.23 787.53 123.98 o 6 5 0 12112.99 11832.61 849.78 o 7 5 0 45243.26 46116.16 1201.82 o 8 5 0 2881.89 2972.13 239.39 o 9 5 0 1804.98 2115.12 344.18 o 10 5 0 1917.49 1995.20 368.83 o 11 5 0 2645.66 2831.41 446.06 o 12 5 0 8927.65 7607.15 634.83 o 13 5 0 6375.12 6075.91 787.28 o 14 5 0 503.48 512.29 308.77 o -14 6 0 1326.31 1520.76 596.14 o -13 6 0 574.17 546.49 268.43 o -12 6 0 10366.54 9454.56 832.44 o -11 6 0 3937.99 3421.40 426.95 o -10 6 0 57.36 140.43 204.38 o -9 6 0 24287.58 24549.49 1169.15 o -8 6 0 125377.49 125221.41 4002.55 o -7 6 0 47187.73 47196.64 1241.70 o -6 6 0 602.71 794.86 132.77 o -5 6 0 204924.75 209110.58 4527.12 o -4 6 0 1367.91 1613.82 136.81 o -3 6 0 20742.83 20435.19 1019.60 o -2 6 0 11070.79 10545.19 357.25 o -1 6 0 99240.85 103270.16 2306.48 o 0 6 0 89.04 266.53 80.21 o 1 6 0 160.09 377.23 147.98 o 2 6 0 16907.27 16816.76 527.11 o 3 6 0 45347.69 44503.70 1127.56 o 4 6 0 1793.53 1908.66 172.86 o 5 6 0 475.14 478.07 161.45 o 6 6 0 3892.21 3495.24 242.10 o 7 6 0 2952.79 3127.76 240.70 o 8 6 0 88.45 97.31 107.28 o 9 6 0 5307.07 4274.21 480.65 o 10 6 0 1060.66 801.53 259.96 o 11 6 0 24813.31 25619.21 1216.57 o 12 6 0 278.50 214.62 224.12 o 13 6 0 18149.46 15854.76 1269.64 o 14 6 0 5298.44 5763.46 839.56 o -14 7 0 990.67 997.61 520.70 o -13 7 0 44304.04 43886.76 1778.02 o -12 7 0 461.14 343.83 236.77 o -11 7 0 12135.75 11219.88 1333.95 o -10 7 0 228.15 -78.69 168.58 o -9 7 0 61824.59 56767.64 1977.86 o -8 7 0 165.26 320.26 197.65 o -7 7 0 7279.75 7160.90 453.76 o -6 7 0 53894.50 55964.63 1561.02 o -5 7 0 15415.03 15953.24 513.39 o -4 7 0 39434.71 38595.21 997.78 o -3 7 0 33388.63 33364.94 1375.06 o -2 7 0 38042.70 38393.04 987.03 o -1 7 0 42733.80 41922.67 1514.79 o 0 7 0 10832.53 10911.80 397.25 o 1 7 0 22328.84 22508.65 667.51 o 2 7 0 33230.56 34277.06 951.74 o 3 7 0 106017.82 108534.92 2476.32 o 4 7 0 2841.92 2718.87 217.32 o 5 7 0 15709.44 16091.05 568.71 o 6 7 0 32015.46 31311.73 919.92 o 7 7 0 6329.19 6355.96 343.14 o 8 7 0 595.51 613.23 219.39 o 9 7 0 4032.69 3498.81 417.29 o 10 7 0 37.26 -35.05 175.95 o 11 7 0 4693.28 5188.87 578.77 o 12 7 0 1252.16 1687.51 403.19 o 13 7 0 7876.95 8106.33 694.73 o 14 7 0 42956.28 45718.88 2865.20 o -14 8 0 288.56 586.14 352.80 o -13 8 0 31215.49 30931.39 1445.73 o -12 8 0 2382.73 2969.58 530.46 o -11 8 0 6253.96 5749.83 555.79 o -10 8 0 4560.08 4171.90 530.69 o -9 8 0 405.52 786.68 513.39 o -8 8 0 21628.93 18812.27 933.60 o -7 8 0 1042.48 850.69 245.75 o -6 8 0 73820.05 69074.64 2241.00 o -5 8 0 1314.22 1151.49 310.24 o -4 8 0 8696.82 8551.21 443.61 o -3 8 0 121216.30 128095.42 2885.48 o -2 8 0 20934.77 20160.68 618.77 o -1 8 0 8315.41 8886.69 587.81 o 0 8 0 11199.78 11564.12 435.78 o 1 8 0 6442.16 7006.98 331.37 o 2 8 0 3018.38 3267.16 343.33 o 3 8 0 748.74 686.28 142.42 o 4 8 0 4110.68 4299.06 284.53 o 5 8 0 224699.02 227038.03 4976.86 o 6 8 0 225304.13 227319.77 5012.21 o 7 8 0 410.82 576.49 243.70 o 8 8 0 6777.24 5535.18 481.76 o 9 8 0 22367.87 22872.44 1090.54 o 10 8 0 15423.30 14383.07 1158.83 o 11 8 0 14904.15 15167.71 920.06 o 12 8 0 3359.03 4289.40 586.88 o 13 8 0 216.45 209.68 250.79 o -13 9 0 2334.56 2469.97 462.06 o -12 9 0 1374.46 1658.14 380.01 o -11 9 0 2571.98 2770.92 461.13 o -10 9 0 13471.36 12135.93 789.60 o -9 9 0 2422.15 2151.24 389.72 o -8 9 0 14003.33 13637.42 798.67 o -7 9 0 1584.79 1693.88 319.90 o -6 9 0 15522.75 12702.61 1043.33 o -5 9 0 3630.39 3023.12 367.42 o -4 9 0 3516.22 2969.33 391.80 o -3 9 0 318343.44 322507.25 6898.15 o -2 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159.05 o 2 10 0 4271.31 4237.49 286.10 o 3 10 0 381.93 542.45 180.62 o 4 10 0 16336.45 15608.71 610.87 o 5 10 0 216.07 310.22 143.52 o 6 10 0 1373.05 1630.02 243.70 o 7 10 0 24484.21 25892.35 1154.27 o 8 10 0 7797.10 7078.94 626.71 o 9 10 0 50209.78 47996.65 1861.15 o 10 10 0 5329.01 5909.47 578.93 o 11 10 0 389.67 605.15 305.16 o 12 10 0 42.92 52.82 244.01 o -12 11 0 2546.54 3137.04 528.33 o -11 11 0 15010.90 14814.86 963.01 o -10 11 0 25588.14 25089.75 1271.86 o -9 11 0 21928.44 20049.33 1097.21 o -8 11 0 48821.75 47562.89 2093.84 o -7 11 0 3790.96 4446.80 506.16 o -6 11 0 11426.35 11172.34 725.89 o -5 11 0 5865.92 5569.96 509.00 o -4 11 0 34302.63 33376.44 1362.87 o -3 11 0 9783.39 11714.70 703.50 o -2 11 0 548.79 783.19 236.00 o -1 11 0 20391.74 18918.61 1285.63 o 0 11 0 2723.28 3112.47 578.76 o 1 11 0 4811.11 5009.29 323.76 o 2 11 0 24750.29 24126.78 811.10 o 3 11 0 9464.25 10082.13 481.00 o 4 11 0 7289.17 7059.81 403.94 o 5 11 0 3831.96 3418.78 689.95 o 6 11 0 4134.09 3815.89 335.94 o 7 11 0 5946.89 6220.74 529.18 o 8 11 0 7864.87 7972.52 854.26 o 9 11 0 1602.55 2042.25 500.03 o 10 11 0 8324.49 8727.34 719.32 o 11 11 0 13488.44 15410.92 992.64 o -11 12 0 367.53 584.61 313.43 o -10 12 0 6957.26 7100.18 678.68 o -9 12 0 804.09 1682.91 552.33 o -8 12 0 4326.57 4189.92 897.95 o -7 12 0 19290.91 19510.98 1054.57 o -6 12 0 11994.00 11176.65 759.11 o -5 12 0 2146.83 1839.09 796.91 o -4 12 0 9647.89 9132.75 648.19 o -3 12 0 94.44 4.40 169.10 o -2 12 0 3155.34 3355.95 407.39 o -1 12 0 263.68 39.13 153.25 o 0 12 0 543.78 792.74 293.74 o 1 12 0 5596.99 5180.51 337.56 o 2 12 0 10389.35 10335.55 493.14 o 3 12 0 8723.23 8198.19 451.36 o 4 12 0 13653.68 13113.64 593.72 o 5 12 0 2049.98 2421.46 305.99 o 6 12 0 64172.36 70132.84 2368.58 o 7 12 0 3328.80 4093.54 476.35 o 8 12 0 7638.28 7463.05 637.92 o 9 12 0 27.98 222.50 377.13 o 10 12 0 18488.28 17347.68 1037.81 o -10 13 0 4075.89 3596.57 575.14 o -9 13 0 8330.07 9172.17 1084.25 o -8 13 0 2173.71 3064.23 880.85 o -7 13 0 4468.99 4962.37 573.34 o -6 13 0 8472.55 8736.12 688.87 o -5 13 0 115.65 361.58 251.83 o -4 13 0 3279.72 3235.72 663.10 o -3 13 0 3762.48 3541.36 436.18 o -2 13 0 8336.92 8924.24 633.81 o -1 13 0 5126.49 4502.42 465.91 o 0 13 0 2057.71 2119.59 358.01 o 1 13 0 349.44 437.09 161.45 o 2 13 0 22275.97 21693.95 1117.24 o 3 13 0 2845.34 2968.00 327.23 o 4 13 0 9894.71 8667.99 693.73 o 5 13 0 217.53 215.70 173.83 o 6 13 0 60818.07 64068.09 2240.46 o 7 13 0 36256.94 36229.11 1530.10 o 8 13 0 3904.31 3522.14 515.99 o 9 13 0 12555.09 14327.42 1282.76 o -9 14 0 2908.48 3511.67 564.33 o -8 14 0 500.97 258.45 351.59 o -7 14 0 5206.98 5640.62 646.86 o -6 14 0 4682.09 4424.82 824.96 o -5 14 0 1721.43 1993.11 540.18 o -4 14 0 199.00 -111.02 178.19 o -3 14 0 65556.26 68466.67 3102.25 o -2 14 0 75671.38 74522.85 2547.73 o -1 14 0 1387.46 1138.48 300.35 o 0 14 0 17356.55 16313.65 891.22 o 1 14 0 4308.04 4930.25 479.34 o 2 14 0 121.38 103.70 159.21 o 3 14 0 3060.25 3436.03 340.64 o 4 14 0 19904.70 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