#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216245.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_2216245_Fobs loop_ _publ_author_name 'Han, Li-Ping' 'Li, Bin' 'Ying, Jun' _publ_section_title ; (4,4'-Dimethyl-2,2'-bipyridine-\k^2^N,N')bis[2-(2-pyridyl)phenyl-\k^2^N,C^1^]iridium(III) hexafluoridophosphate ; _journal_coeditor_code BG2132 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3133 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5020 _cell_length_b 13.0490 _cell_length_c 19.1980 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file bg2132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 42209.57 47081.90 340.85 o 4 0 0 2392.79 2123.16 95.77 o 6 0 0 9938.32 10678.92 247.93 o 8 0 0 11725.94 12587.85 314.96 o 10 0 0 4728.76 4863.98 448.15 o 12 0 0 605.35 569.26 88.73 o 14 0 0 6525.57 6446.80 373.13 o 1 1 0 22100.30 23472.03 2110.02 o 2 1 0 12405.24 13800.95 739.46 o 3 1 0 12883.20 12401.10 1097.05 o 4 1 0 15155.93 15163.54 495.68 o 5 1 0 15490.74 16174.09 1227.01 o 6 1 0 14430.00 14225.01 1164.57 o 7 1 0 2933.25 3168.10 246.36 o 8 1 0 533.50 600.42 53.24 o 9 1 0 1881.44 1695.89 143.32 o 10 1 0 8099.50 8368.52 502.18 o 11 1 0 5794.98 6108.73 774.64 o 12 1 0 1545.64 1521.11 105.99 o 13 1 0 5320.65 5280.95 287.00 o 14 1 0 1774.42 1821.12 156.62 o 15 1 0 156.00 191.55 89.82 o 0 2 0 489.19 414.41 17.85 o 1 2 0 26976.56 28197.73 2052.34 o 2 2 0 26110.53 25198.71 2303.21 o 3 2 0 2768.51 3081.23 231.96 o 4 2 0 418.51 324.06 23.54 o 5 2 0 5196.30 4818.05 412.83 o 6 2 0 2379.24 2670.12 296.69 o 7 2 0 36413.05 37279.20 2471.53 o 8 2 0 6.17 17.96 29.23 o 9 2 0 28831.28 31278.70 1719.19 o 10 2 0 222.74 240.64 67.97 o 11 2 0 3805.87 3735.44 302.73 o 12 2 0 47.44 25.74 61.36 o 13 2 0 1938.04 2077.59 560.58 o 14 2 0 2.13 8.74 56.49 o 15 2 0 4535.03 4598.19 241.88 o 1 3 0 415.44 474.45 31.24 o 2 3 0 28940.68 30228.88 1977.33 o 3 3 0 17572.58 19009.38 1223.68 o 4 3 0 46358.90 44717.21 3641.68 o 5 3 0 38329.91 38613.70 2964.38 o 6 3 0 14363.07 13921.67 1139.94 o 7 3 0 1369.19 1388.57 87.27 o 8 3 0 1.38 2.98 28.71 o 9 3 0 2573.54 2829.45 433.61 o 10 3 0 8170.22 8292.14 721.97 o 11 3 0 9515.13 9508.91 1504.76 o 12 3 0 8640.03 8702.43 881.75 o 13 3 0 2644.26 2662.80 253.42 o 14 3 0 1986.42 2238.94 377.03 o 15 3 0 323.89 307.23 99.93 o 0 4 0 68084.34 75198.96 1521.63 o 1 4 0 1442.69 1716.04 47.83 o 2 4 0 24894.05 28583.56 992.46 o 3 4 0 569.96 352.90 38.46 o 4 4 0 1869.10 1877.28 42.93 o 5 4 0 1184.48 1339.64 103.77 o 6 4 0 19719.66 18241.54 1439.08 o 7 4 0 1281.82 1339.83 95.12 o 8 4 0 21067.55 20219.66 3464.59 o 9 4 0 152.20 256.69 67.30 o 10 4 0 6164.65 6090.38 828.19 o 11 4 0 27.44 35.25 64.38 o 12 4 0 5.33 9.30 65.82 o 13 4 0 53.07 -33.91 68.16 o 14 4 0 3417.79 3427.70 297.94 o 1 5 0 2205.22 2158.95 45.40 o 2 5 0 8689.42 9031.29 477.85 o 3 5 0 26003.30 28489.46 1706.06 o 4 5 0 32935.31 38094.13 2838.41 o 5 5 0 10876.22 11403.70 840.32 o 6 5 0 4400.53 4521.07 277.67 o 7 5 0 954.93 865.90 67.87 o 8 5 0 1687.41 1599.10 181.54 o 9 5 0 2548.80 2419.02 384.66 o 10 5 0 3296.14 2970.80 471.02 o 11 5 0 7428.63 7305.43 991.17 o 12 5 0 9003.28 9329.85 1112.48 o 13 5 0 3518.19 3611.05 222.21 o 14 5 0 1015.93 1126.35 170.25 o 0 6 0 503.43 422.68 34.42 o 1 6 0 22322.96 23740.00 490.45 o 2 6 0 104.30 121.75 19.02 o 3 6 0 3083.35 3249.77 99.74 o 4 6 0 389.41 445.07 46.99 o 5 6 0 8261.69 9318.50 795.67 o 6 6 0 248.42 278.40 49.70 o 7 6 0 41618.82 42576.40 3887.82 o 8 6 0 4235.71 4200.78 409.92 o 9 6 0 8810.91 8161.30 1112.83 o 10 6 0 70.11 91.03 65.65 o 11 6 0 2767.00 2531.26 325.60 o 12 6 0 4.82 -2.20 66.87 o 13 6 0 861.40 810.17 123.89 o 14 6 0 73.99 41.91 79.98 o 1 7 0 2031.41 2024.96 49.17 o 2 7 0 12306.33 12865.19 491.60 o 3 7 0 17006.85 18208.88 482.78 o 4 7 0 30126.55 31723.90 1784.55 o 5 7 0 8761.22 8770.80 479.93 o 6 7 0 18015.73 18545.95 1394.44 o 7 7 0 36.61 48.84 45.20 o 8 7 0 91.90 95.72 49.61 o 9 7 0 149.51 171.80 55.19 o 10 7 0 2377.87 2417.98 367.81 o 11 7 0 4412.58 4408.07 586.12 o 12 7 0 5833.42 5388.17 758.14 o 13 7 0 2533.34 2667.28 344.93 o 0 8 0 58172.94 62226.18 480.83 o 1 8 0 7517.82 7536.03 113.02 o 2 8 0 25533.39 26307.14 769.39 o 3 8 0 1812.26 1909.12 110.98 o 4 8 0 284.65 293.06 51.53 o 5 8 0 662.21 791.06 71.83 o 6 8 0 14517.27 15129.09 861.36 o 7 8 0 54.71 45.56 48.82 o 8 8 0 7453.44 8024.41 612.05 o 9 8 0 1256.65 1202.96 97.80 o 10 8 0 4888.26 4781.61 275.53 o 11 8 0 59.51 56.05 74.03 o 12 8 0 66.23 14.72 76.36 o 13 8 0 1.15 52.18 86.25 o 1 9 0 3688.19 3847.62 74.57 o 2 9 0 2198.61 2067.36 66.29 o 3 9 0 13123.96 13658.76 240.49 o 4 9 0 13297.46 13270.33 561.03 o 5 9 0 10520.46 10674.22 345.75 o 6 9 0 2356.70 2237.77 114.68 o 7 9 0 1048.64 932.57 87.64 o 8 9 0 345.47 283.22 66.71 o 9 9 0 1156.18 1052.11 98.48 o 10 9 0 1493.73 1508.74 116.52 o 11 9 0 3118.03 2892.26 536.46 o 12 9 0 2833.79 2765.85 278.07 o 0 10 0 21.89 -2.60 47.48 o 1 10 0 26136.36 27247.26 259.02 o 2 10 0 408.96 398.86 46.96 o 3 10 0 791.02 764.90 60.21 o 4 10 0 402.66 489.41 67.30 o 5 10 0 2860.88 2858.57 185.06 o 6 10 0 1973.88 1909.83 115.57 o 7 10 0 11123.66 10890.95 541.33 o 8 10 0 1088.46 1131.55 100.70 o 9 10 0 11012.04 11293.04 437.61 o 10 10 0 88.71 106.42 66.93 o 11 10 0 558.83 479.42 89.22 o 12 10 0 48.28 50.52 86.57 o 1 11 0 1503.73 1342.08 90.75 o 2 11 0 6498.24 6486.26 173.96 o 3 11 0 2218.10 2321.42 118.59 o 4 11 0 15122.90 14993.21 401.62 o 5 11 0 4491.51 4417.29 167.04 o 6 11 0 5116.34 5323.69 181.20 o 7 11 0 342.92 341.51 76.76 o 8 11 0 9.07 -10.50 56.17 o 9 11 0 501.59 391.42 86.33 o 10 11 0 3460.66 3616.24 175.67 o 11 11 0 980.19 1180.12 124.49 o 0 12 0 21776.41 21397.93 572.47 o 1 12 0 58.75 25.41 67.06 o 2 12 0 3929.36 4381.53 154.28 o 3 12 0 764.82 837.57 89.15 o 4 12 0 289.10 288.64 68.24 o 5 12 0 128.33 67.77 61.69 o 6 12 0 6137.62 6142.83 266.60 o 7 12 0 104.16 89.17 67.42 o 8 12 0 9163.64 9404.79 266.37 o 9 12 0 81.89 133.76 73.70 o 10 12 0 2283.55 2615.45 164.10 o 1 13 0 678.63 694.30 107.09 o 2 13 0 1909.18 1795.81 149.73 o 3 13 0 5040.41 5031.40 203.95 o 4 13 0 3897.60 4196.19 168.07 o 5 13 0 6587.21 6490.67 317.54 o 6 13 0 1896.60 2041.40 136.88 o 7 13 0 433.12 427.01 87.38 o 8 13 0 77.65 88.38 72.02 o 9 13 0 550.56 682.63 107.26 o 0 14 0 539.31 354.69 142.23 o 1 14 0 8873.28 8587.89 292.29 o 2 14 0 2178.29 1887.34 162.29 o 3 14 0 445.27 421.45 107.39 o 4 14 0 29.59 39.39 77.61 o 5 14 0 1566.27 1555.94 123.13 o 6 14 0 499.76 559.77 97.96 o 7 14 0 3650.49 3897.36 185.98 o 1 15 0 139.09 130.63 90.44 o 2 15 0 2384.08 2544.52 185.12 o 3 15 0 2871.38 2803.04 195.50 o 4 15 0 6047.12 5933.09 272.59 o 5 15 0 1681.43 1716.63 214.23 o 0 16 0 6931.76 7504.12 442.30 o 1 16 0 1207.14 1189.98 155.62 o 1 0 1 73719.91 62660.70 12106.72 o 2 0 1 10878.35 12343.81 1002.35 o 3 0 1 143.09 361.72 30.69 o 4 0 1 14368.92 14668.74 724.45 o 5 0 1 15212.70 16646.85 416.76 o 6 0 1 12276.31 12620.99 446.02 o 7 0 1 26655.24 30855.89 615.38 o 8 0 1 623.88 571.47 62.05 o 9 0 1 25172.67 26849.53 1542.33 o 10 0 1 2956.33 2975.55 100.89 o 11 0 1 534.64 500.15 57.24 o 12 0 1 3682.03 3741.53 266.92 o 13 0 1 604.06 513.97 98.27 o 14 0 1 446.68 382.53 99.04 o 15 0 1 3049.21 3117.87 204.79 o -15 1 1 769.30 846.09 129.90 o -14 1 1 1690.24 1670.61 152.54 o -13 1 1 3818.89 3982.19 213.54 o -12 1 1 5402.15 5526.58 210.80 o -11 1 1 4083.15 4073.46 441.76 o -10 1 1 5080.21 5068.54 378.53 o -9 1 1 4729.67 5249.88 377.42 o -8 1 1 11779.34 12209.77 756.00 o -7 1 1 3720.93 3916.33 244.00 o -6 1 1 14930.73 16489.89 214.17 o -5 1 1 10339.72 10501.55 838.35 o -4 1 1 20236.02 20193.52 1737.03 o -3 1 1 18441.26 18844.04 1666.61 o -2 1 1 16484.84 17034.31 1562.39 o -1 1 1 44266.99 49096.49 3373.78 o 0 1 1 7568.08 7901.30 376.15 o 1 1 1 47436.05 47150.70 3598.08 o 2 1 1 19248.72 18898.25 1533.13 o 3 1 1 18720.11 18773.50 1980.40 o 4 1 1 22397.26 23102.46 1824.16 o 5 1 1 11487.98 11207.85 782.52 o 6 1 1 16507.93 17035.15 1205.97 o 7 1 1 3465.01 3643.06 224.12 o 8 1 1 11380.12 11671.25 706.78 o 9 1 1 4296.18 4463.25 379.08 o 10 1 1 4469.63 4401.18 276.92 o 11 1 1 4405.33 4470.79 321.54 o 12 1 1 5901.54 6379.11 523.61 o 13 1 1 3296.73 2929.82 178.52 o 14 1 1 1613.65 1587.14 151.44 o 15 1 1 695.01 771.92 128.87 o -15 2 1 325.32 371.72 109.97 o -14 2 1 3171.17 3275.01 158.82 o -13 2 1 1446.20 1409.82 107.36 o -12 2 1 634.57 601.71 95.54 o -11 2 1 7349.41 7425.33 567.50 o -10 2 1 4114.33 4288.14 344.93 o -9 2 1 936.52 846.01 104.06 o -8 2 1 15347.35 15777.84 1024.46 o -7 2 1 2608.49 2715.48 190.95 o -6 2 1 9125.40 10019.34 276.12 o -5 2 1 8839.79 8930.38 734.92 o -4 2 1 1055.51 1215.39 80.87 o -3 2 1 19457.12 19975.57 1133.83 o -2 2 1 96782.62 98203.97 8986.75 o -1 2 1 4581.44 5618.40 267.65 o 0 2 1 84762.20 90880.35 2030.61 o 1 2 1 3287.41 3913.36 213.94 o 2 2 1 98687.70 100221.02 8719.07 o 3 2 1 25788.56 24622.97 1960.96 o 4 2 1 965.57 1053.18 64.15 o 5 2 1 11124.16 10689.94 958.23 o 6 2 1 7296.67 7139.25 510.77 o 7 2 1 2333.23 2181.82 215.89 o 8 2 1 14701.02 15756.40 970.78 o 9 2 1 1279.24 1180.09 106.77 o 10 2 1 4531.38 4607.79 416.23 o 11 2 1 6826.79 7135.76 850.54 o 12 2 1 766.53 755.18 177.52 o 13 2 1 1926.74 2079.89 156.85 o 14 2 1 2722.31 2684.20 185.53 o 15 2 1 308.73 360.27 104.51 o -15 3 1 1595.04 1980.19 143.54 o -14 3 1 1899.06 2359.59 347.95 o -13 3 1 2905.21 3062.48 278.07 o -12 3 1 5099.70 5229.94 435.91 o -11 3 1 6384.96 6365.38 778.54 o -10 3 1 9105.73 8882.96 1154.33 o -9 3 1 3952.58 3554.56 242.96 o -8 3 1 3197.04 3005.54 298.56 o -7 3 1 3148.83 2940.64 276.15 o -6 3 1 7752.19 7733.75 781.55 o -5 3 1 14879.88 15098.15 916.28 o -4 3 1 28408.09 28470.71 1939.97 o -3 3 1 32573.00 34356.80 2825.03 o -2 3 1 16076.88 18281.62 1247.08 o -1 3 1 8299.51 8184.12 392.59 o 0 3 1 1473.95 1647.30 27.81 o 1 3 1 5597.92 5746.04 148.36 o 2 3 1 20667.66 24839.29 1093.16 o 3 3 1 28839.42 29429.12 1992.34 o 4 3 1 26655.80 26272.73 2301.25 o 5 3 1 15169.82 14820.90 1076.47 o 6 3 1 8370.16 8419.54 876.21 o 7 3 1 3009.25 2626.06 216.79 o 8 3 1 3627.73 3403.84 252.28 o 9 3 1 4292.91 4237.45 239.06 o 10 3 1 9643.23 9973.20 1381.86 o 11 3 1 6111.30 6245.46 978.58 o 12 3 1 4586.19 4771.38 287.47 o 13 3 1 2289.36 2362.72 257.50 o 14 3 1 1789.30 1822.95 256.08 o 15 3 1 1607.11 1671.76 160.76 o -14 4 1 779.02 899.72 125.87 o -13 4 1 1033.96 850.99 120.73 o -12 4 1 3100.00 3007.82 457.90 o -11 4 1 711.55 667.03 125.03 o -10 4 1 6572.56 6324.36 547.81 o -9 4 1 16328.48 16827.23 2637.10 o -8 4 1 701.52 663.44 134.07 o -7 4 1 15941.22 15910.60 1337.77 o -6 4 1 2651.36 2486.92 163.21 o -5 4 1 4205.77 4134.10 311.57 o -4 4 1 37662.20 42070.92 3168.45 o -3 4 1 5682.92 5771.24 358.12 o -2 4 1 6384.88 7335.68 289.67 o -1 4 1 10027.10 10123.73 352.94 o 0 4 1 2626.15 2539.11 39.20 o 1 4 1 9644.91 10284.55 183.18 o 2 4 1 5037.34 5533.88 232.19 o 3 4 1 4748.62 5377.10 80.75 o 4 4 1 39876.63 43855.54 2732.06 o 5 4 1 3913.83 3887.68 366.61 o 6 4 1 2463.11 2180.20 162.49 o 7 4 1 17302.83 15740.43 1365.64 o 8 4 1 715.65 674.57 141.52 o 9 4 1 17044.06 16856.86 2741.20 o 10 4 1 6200.86 6225.50 882.11 o 11 4 1 470.21 484.97 93.64 o 12 4 1 3382.17 3474.28 337.31 o 13 4 1 767.42 701.49 112.67 o 14 4 1 789.32 969.55 138.33 o -14 5 1 778.06 804.69 144.71 o -13 5 1 3489.07 3662.03 636.13 o -12 5 1 5359.29 4976.69 560.58 o -11 5 1 3493.45 3461.43 356.28 o -10 5 1 4744.50 4618.08 822.87 o -9 5 1 6320.38 5962.02 815.60 o -8 5 1 4222.15 3808.45 295.49 o -7 5 1 4734.19 4296.54 451.87 o -6 5 1 17821.59 17874.01 1387.21 o -5 5 1 11790.62 11942.96 1523.03 o -4 5 1 27135.95 30964.75 341.21 o -3 5 1 18019.60 20006.86 821.46 o -2 5 1 9934.55 10583.67 398.99 o -1 5 1 4598.88 4843.21 118.77 o 0 5 1 1821.77 1872.80 38.49 o 1 5 1 3501.54 3645.18 72.67 o 2 5 1 11772.00 12607.26 464.25 o 3 5 1 17349.34 20446.37 737.29 o 4 5 1 23074.94 25053.31 1038.39 o 5 5 1 10310.50 10811.95 542.92 o 6 5 1 18192.67 18927.83 1501.65 o 7 5 1 4353.52 4176.58 341.89 o 8 5 1 3960.62 3327.82 500.46 o 9 5 1 6030.74 5355.90 649.96 o 10 5 1 5381.44 5546.92 752.82 o 11 5 1 3353.38 3326.95 751.05 o 12 5 1 5105.05 4898.06 616.09 o 13 5 1 3799.62 3941.25 738.64 o 14 5 1 986.93 1037.02 135.00 o -14 6 1 1496.43 1711.93 304.85 o -13 6 1 2508.99 2634.41 186.93 o -12 6 1 13.17 80.62 75.49 o -11 6 1 3593.40 3285.53 186.57 o -10 6 1 1800.49 1678.02 272.58 o -9 6 1 1694.24 1438.09 148.77 o -8 6 1 13315.40 12969.42 1163.40 o -7 6 1 1493.46 1377.01 101.30 o -6 6 1 12410.45 12594.81 1031.41 o -5 6 1 15855.56 17079.94 1215.73 o -4 6 1 1569.17 1643.72 76.89 o -3 6 1 11244.66 11503.02 429.75 o -2 6 1 23398.02 25199.98 879.19 o -1 6 1 1932.15 2017.16 44.52 o 0 6 1 40438.59 43578.17 495.03 o 1 6 1 1218.11 1216.31 41.61 o 2 6 1 24196.51 26156.78 758.74 o 3 6 1 10247.84 10740.76 389.54 o 4 6 1 1540.67 1654.77 92.76 o 5 6 1 15095.76 16445.15 1056.61 o 6 6 1 10644.76 10610.93 844.84 o 7 6 1 1203.57 1175.20 107.15 o 8 6 1 13550.54 13369.68 1383.23 o 9 6 1 1699.39 1395.18 227.89 o 10 6 1 1685.42 1480.04 289.96 o 11 6 1 3841.41 3729.34 416.23 o 12 6 1 45.43 34.64 71.25 o 13 6 1 2543.86 2775.85 347.06 o 14 6 1 1348.09 1297.17 147.47 o -13 7 1 2434.64 2303.81 244.02 o -12 7 1 2691.25 2820.10 246.15 o -11 7 1 3657.04 3424.59 405.76 o -10 7 1 2876.91 2880.74 368.17 o -9 7 1 599.42 650.76 77.67 o -8 7 1 2010.63 1881.26 118.46 o -7 7 1 2681.47 2680.78 117.97 o -6 7 1 5846.88 5836.54 297.57 o -5 7 1 10242.63 10350.11 783.09 o -4 7 1 9154.83 9132.98 433.60 o -3 7 1 15964.85 16398.66 764.27 o -2 7 1 15847.68 15731.27 818.00 o -1 7 1 14229.26 15332.18 296.44 o 0 7 1 14034.32 14319.84 118.10 o 1 7 1 13003.00 14014.79 147.25 o 2 7 1 16587.22 16715.10 562.03 o 3 7 1 15265.62 15641.09 712.22 o 4 7 1 10869.96 11671.70 749.06 o 5 7 1 9474.74 9810.96 673.66 o 6 7 1 5463.22 5391.93 517.58 o 7 7 1 2787.04 2718.28 201.32 o 8 7 1 1852.93 1704.24 127.75 o 9 7 1 1344.99 1435.87 130.39 o 10 7 1 2803.87 2737.01 197.56 o 11 7 1 3510.53 3447.38 463.04 o 12 7 1 2813.64 3023.36 328.97 o 13 7 1 2726.26 2889.53 197.37 o -13 8 1 432.23 466.17 115.17 o -12 8 1 2211.74 2050.92 166.69 o -11 8 1 537.11 385.44 95.88 o -10 8 1 2227.82 2211.26 194.84 o -9 8 1 7814.78 7293.99 477.31 o -8 8 1 473.41 505.97 72.29 o -7 8 1 11913.17 11648.72 480.27 o -6 8 1 6292.98 6010.66 415.46 o -5 8 1 5848.58 5869.86 375.08 o -4 8 1 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