#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/15/2011589.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_2011589_Fobs loop_ _publ_author_name 'Combs, Robert A.' 'Farmer, J. Matt' 'Kautz, Jason A.' _publ_section_title ; A cyanide-bridged bimetallic complex, [CrPr(CN)~6~(C~3~H~7~NO)~4~(H~2~O)~3~]·H~2~O ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1420 _journal_page_last 1422 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.121(10) _cell_angle_gamma 90.000 _cell_length_a 17.940(3) _cell_length_b 8.9381(8) _cell_length_c 19.8691(16) _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file bj1006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PRCRDMF in P2(1)/n LOW TEMP DATA 100% complete' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.12 _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+1/2, -z+1/2' '-x, -y, -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 23341.87 23137.70 56.94 o 4 0 0 43319.56 41395.10 108.03 o 6 0 0 21363.93 22789.49 97.57 o 8 0 0 13836.49 13793.48 89.11 o 10 0 0 2948.26 3010.66 48.84 o 12 0 0 8632.68 8277.03 88.32 o 14 0 0 450.10 383.45 28.04 o 16 0 0 14033.34 14008.67 136.01 o 18 0 0 3118.25 3178.51 72.23 o 20 0 0 7158.45 7024.03 123.90 o 1 1 0 58766.96 58998.18 390.53 o 2 1 0 303.19 436.33 8.61 o 3 1 0 20149.86 20715.23 63.59 o 4 1 0 69142.16 69899.71 641.39 o 5 1 0 4415.94 4687.02 40.52 o 6 1 0 12424.53 14405.42 77.62 o 7 1 0 6410.25 6032.61 56.04 o 8 1 0 48336.29 51715.37 177.67 o 9 1 0 1333.25 1534.47 35.56 o 10 1 0 7514.65 8922.25 86.56 o 11 1 0 2.52 166.43 20.97 o 12 1 0 9396.04 9568.93 98.08 o 13 1 0 2087.47 2228.75 52.35 o 14 1 0 2705.25 2804.48 60.30 o 15 1 0 2475.74 2514.62 59.19 o 16 1 0 2853.76 2923.40 65.60 o 17 1 0 2906.22 2758.34 67.37 o 18 1 0 2805.56 2697.22 69.35 o 19 1 0 3385.38 3429.73 77.31 o 20 1 0 265.24 134.23 28.95 o 21 1 0 4399.85 4412.84 64.74 o 0 2 0 43428.54 40289.93 90.12 o 1 2 0 188.06 213.70 8.39 o 2 2 0 19799.85 19187.41 65.33 o 3 2 0 3488.29 3295.53 29.21 o 4 2 0 40.28 35.10 7.95 o 5 2 0 26348.17 27514.12 96.88 o 6 2 0 4651.73 4859.81 44.48 o 7 2 0 23614.92 24038.53 105.82 o 8 2 0 502.27 486.80 19.43 o 9 2 0 5944.88 6500.15 63.72 o 10 2 0 4930.45 4870.74 59.70 o 11 2 0 15017.43 15448.04 109.82 o 12 2 0 898.92 1059.34 35.77 o 13 2 0 9918.47 10447.25 102.72 o 14 2 0 3416.40 3345.39 63.85 o 15 2 0 8180.34 7973.55 99.98 o 16 2 0 109.90 135.75 28.03 o 17 2 0 3466.26 3589.05 75.33 o 18 2 0 1950.38 2022.06 59.84 o 19 2 0 2139.13 2038.58 44.81 o 20 2 0 781.24 834.73 36.54 o 1 3 0 3884.47 3955.31 35.18 o 2 3 0 5041.83 5208.08 40.96 o 3 3 0 1317.90 1001.31 19.88 o 4 3 0 3712.54 3713.01 37.60 o 5 3 0 1287.14 1474.29 25.84 o 6 3 0 59672.57 59509.33 164.86 o 7 3 0 0.28 24.94 11.26 o 8 3 0 2026.55 1793.94 33.14 o 9 3 0 132.36 224.49 17.66 o 10 3 0 28954.78 28177.38 139.98 o 11 3 0 0.02 -9.71 18.76 o 12 3 0 10109.45 10403.74 94.76 o 13 3 0 1184.18 1104.65 37.09 o 14 3 0 12168.23 12136.79 111.83 o 15 3 0 250.00 229.13 28.48 o 16 3 0 5248.92 5485.54 85.31 o 17 3 0 151.26 186.52 28.70 o 18 3 0 614.98 639.75 40.18 o 19 3 0 5.40 -1.48 20.53 o 20 3 0 1331.24 1393.90 41.11 o 0 4 0 12019.48 10377.80 65.50 o 1 4 0 1668.67 1648.39 27.17 o 2 4 0 35231.68 34088.88 120.29 o 3 4 0 2388.53 2474.84 33.81 o 4 4 0 9327.36 9832.94 67.82 o 5 4 0 9887.93 9068.78 66.93 o 6 4 0 7019.40 7975.48 65.74 o 7 4 0 18921.29 20389.91 108.47 o 8 4 0 964.65 953.41 27.82 o 9 4 0 11022.41 10689.35 86.62 o 10 4 0 2510.33 2433.85 45.28 o 11 4 0 11713.61 11765.13 99.01 o 12 4 0 2289.20 2569.56 51.02 o 13 4 0 8407.66 8730.21 93.35 o 14 4 0 4276.36 4209.81 69.16 o 15 4 0 3826.31 3934.75 70.26 o 16 4 0 414.90 402.64 32.45 o 17 4 0 998.93 979.13 44.60 o 18 4 0 4304.56 4272.82 57.80 o 19 4 0 817.24 797.22 32.62 o 1 5 0 28844.55 26679.79 117.86 o 2 5 0 452.71 540.87 20.31 o 3 5 0 11430.94 11291.45 78.48 o 4 5 0 7410.27 7057.72 63.52 o 5 5 0 10977.95 10371.84 78.22 o 6 5 0 150.32 105.29 14.13 o 7 5 0 5870.30 6007.74 63.91 o 8 5 0 6507.39 6049.57 65.91 o 9 5 0 1580.39 1491.70 37.10 o 10 5 0 73.91 79.90 18.10 o 11 5 0 999.17 1010.09 35.10 o 12 5 0 2838.48 2769.28 55.22 o 13 5 0 498.11 562.70 31.13 o 14 5 0 987.64 1121.10 39.74 o 15 5 0 1127.83 1178.97 43.05 o 16 5 0 728.62 778.62 40.84 o 17 5 0 8229.25 8215.01 77.24 o 18 5 0 1860.26 1746.70 41.76 o 0 6 0 31180.96 28821.04 136.93 o 1 6 0 838.23 793.50 26.49 o 2 6 0 2225.98 2342.06 40.86 o 3 6 0 29.33 60.26 13.46 o 4 6 0 16390.24 15783.25 104.06 o 5 6 0 0.43 23.62 15.89 o 6 6 0 2963.46 2970.94 48.82 o 7 6 0 567.93 666.92 27.15 o 8 6 0 1911.62 1920.45 42.84 o 9 6 0 1689.97 1595.46 41.29 o 10 6 0 1403.04 1474.10 41.07 o 11 6 0 1444.66 1552.92 42.62 o 12 6 0 905.79 921.73 36.21 o 13 6 0 361.47 393.58 28.26 o 14 6 0 37.52 73.50 21.63 o 15 6 0 18.64 28.78 16.75 o 16 6 0 6263.12 6307.61 67.67 o 17 6 0 8.44 38.44 19.69 o 1 7 0 3857.59 3738.15 56.35 o 2 7 0 0.61 2.21 16.33 o 3 7 0 5230.17 5135.69 66.32 o 4 7 0 4469.63 4440.99 62.76 o 5 7 0 4366.63 4454.90 62.76 o 6 7 0 90.79 97.78 18.98 o 7 7 0 1161.30 1040.59 34.66 o 8 7 0 2693.44 2712.57 53.89 o 9 7 0 204.67 239.50 25.61 o 10 7 0 1221.67 1273.51 41.07 o 11 7 0 3.37 -4.19 23.40 o 12 7 0 5108.72 5281.19 81.54 o 13 7 0 391.60 359.59 34.44 o 14 7 0 940.48 980.69 30.50 o 15 7 0 739.30 827.14 29.58 o 0 8 0 531.67 575.95 29.80 o 1 8 0 25.03 50.33 20.75 o 2 8 0 8266.32 7848.66 87.59 o 3 8 0 2845.51 2696.32 54.34 o 4 8 0 689.61 666.04 31.79 o 5 8 0 2946.78 2833.28 57.21 o 6 8 0 1610.65 1621.19 44.16 o 7 8 0 2192.66 2186.31 51.68 o 8 8 0 517.48 539.07 32.45 o 9 8 0 3745.52 3688.35 68.48 o 10 8 0 86.70 103.52 24.72 o 11 8 0 6176.48 6200.60 64.31 o 12 8 0 1614.01 1623.54 37.16 o 13 8 0 3707.70 3796.50 54.51 o 1 9 0 80.49 87.63 24.72 o 2 9 0 1074.05 1145.40 42.17 o 3 9 0 74.13 104.85 23.62 o 4 9 0 1027.43 1051.11 40.18 o 5 9 0 482.56 599.99 31.57 o 6 9 0 9666.66 9665.17 110.16 o 7 9 0 3.54 7.23 16.46 o 8 9 0 879.57 853.91 28.64 o 9 9 0 352.52 336.32 22.68 o 10 9 0 12682.41 12685.25 141.97 o 11 9 0 2.02 -20.68 20.68 o 0 10 0 3760.35 3456.32 67.26 o 1 10 0 186.06 199.29 20.75 o 2 10 0 3742.58 3823.00 107.69 o 3 10 0 457.78 530.20 25.43 o 4 10 0 628.67 613.94 27.00 o 5 10 0 547.78 594.98 51.10 o 6 10 0 2407.94 2339.18 44.81 o 7 10 0 2410.67 2366.99 82.70 o -21 0 1 3990.32 3804.19 85.27 o -19 0 1 2059.46 2126.32 63.38 o -17 0 1 13573.56 13979.23 140.40 o -15 0 1 6957.58 7249.26 93.10 o -13 0 1 5405.31 5143.32 72.30 o -11 0 1 31942.71 31921.92 158.08 o -9 0 1 18391.72 19038.63 107.69 o -7 0 1 34670.16 31446.91 119.47 o -5 0 1 342.57 556.15 14.79 o -3 0 1 3568.56 3296.91 23.50 o 1 0 1 12789.64 13335.82 39.73 o 3 0 1 1593.25 1826.91 21.89 o 5 0 1 32179.53 36357.12 118.66 o 7 0 1 13710.10 14655.38 88.28 o 9 0 1 31237.53 32036.66 148.97 o 11 0 1 19700.47 18557.92 125.59 o 13 0 1 16105.08 17075.25 131.98 o 15 0 1 15367.24 15508.97 136.53 o 17 0 1 4925.08 4849.10 84.86 o 19 0 1 3626.82 3612.16 77.32 o 21 0 1 236.93 286.73 37.08 o -21 1 1 388.30 413.23 40.62 o -20 1 1 677.23 538.42 43.71 o -19 1 1 1068.69 1002.54 50.12 o -18 1 1 3539.92 3595.66 76.65 o -17 1 1 12.77 -27.37 27.37 o -16 1 1 6271.19 6464.30 93.29 o -15 1 1 3967.58 3900.62 72.70 o -14 1 1 8539.82 8691.97 100.45 o -13 1 1 4865.47 4704.03 72.28 o -12 1 1 16398.24 16293.20 127.16 o -11 1 1 118.67 206.39 22.51 o -10 1 1 24377.49 25671.75 143.27 o -9 1 1 5760.83 6233.66 65.72 o -8 1 1 10345.30 9677.24 74.97 o -7 1 1 8070.92 7752.86 60.96 o -6 1 1 14644.42 15298.97 77.06 o -5 1 1 1348.41 1555.86 22.98 o -4 1 1 2251.53 2107.62 22.78 o -3 1 1 32754.09 31822.88 76.49 o -2 1 1 3.26 11.04 3.75 o -1 1 1 157.51 190.76 5.74 o 0 1 1 1336.35 1325.19 25.33 o 1 1 1 34036.38 35067.84 312.28 o 2 1 1 5053.93 5085.28 28.88 o 3 1 1 40.92 138.62 7.50 o 4 1 1 17186.08 16382.74 68.73 o 5 1 1 583.29 705.95 17.67 o 6 1 1 862.49 662.74 19.65 o 7 1 1 27098.63 26884.15 119.32 o 8 1 1 16553.51 16215.19 100.76 o 9 1 1 7038.46 8230.90 78.15 o 10 1 1 21913.74 22640.51 137.77 o 11 1 1 2247.56 1999.58 46.83 o 12 1 1 12088.64 12074.33 110.13 o 13 1 1 2925.20 2700.08 57.00 o 14 1 1 7760.01 7676.43 94.68 o 15 1 1 392.97 417.65 31.35 o 16 1 1 4126.96 4103.12 76.01 o 17 1 1 2180.95 2300.49 62.28 o 18 1 1 1388.11 1420.15 51.00 o 19 1 1 916.46 835.83 46.36 o 20 1 1 580.28 529.80 40.40 o -20 2 1 5037.56 4754.98 92.58 o -19 2 1 546.82 521.85 40.18 o -18 2 1 1760.41 1762.30 55.42 o -17 2 1 21.07 37.30 24.94 o -16 2 1 1507.88 1627.13 51.01 o -15 2 1 3477.26 3579.24 67.16 o -14 2 1 1915.59 1907.86 50.13 o -13 2 1 9766.14 10186.14 98.95 o -12 2 1 101.98 239.94 21.85 o -11 2 1 652.40 704.93 26.71 o -10 2 1 591.87 768.95 26.27 o -9 2 1 25127.23 26887.17 124.85 o -8 2 1 6425.83 6104.45 56.22 o -7 2 1 7060.80 7221.36 56.70 o -6 2 1 10095.05 10194.73 62.14 o -5 2 1 7181.01 7172.46 48.77 o -4 2 1 45448.19 44818.04 113.32 o -3 2 1 1019.10 1131.22 18.33 o -2 2 1 35379.36 35618.82 89.58 o -1 2 1 654.49 670.75 12.81 o 0 2 1 23584.48 22604.48 659.51 o 1 2 1 3724.12 3412.33 27.02 o 2 2 1 14686.27 13875.60 56.31 o 3 2 1 19785.35 20359.85 73.03 o 4 2 1 23961.56 24499.88 86.34 o 5 2 1 65.14 51.87 8.83 o 6 2 1 9584.57 10003.33 64.78 o 7 2 1 6730.04 6447.80 56.24 o 8 2 1 1830.36 2384.84 37.55 o 9 2 1 1314.83 1643.05 34.23 o 10 2 1 3325.04 2929.03 47.73 o 11 2 1 6585.40 6970.26 75.43 o 12 2 1 121.01 103.74 19.87 o 13 2 1 1536.36 1527.44 43.28 o 14 2 1 4320.67 4245.84 71.16 o 15 2 1 424.35 444.37 33.55 o 16 2 1 3876.29 3771.16 74.90 o 17 2 1 466.05 422.07 34.22 o 18 2 1 4796.94 4690.59 86.84 o 19 2 1 11.83 -24.72 27.59 o 20 2 1 3127.79 3200.37 78.19 o -20 3 1 113.14 60.26 35.10 o -19 3 1 3920.35 3830.55 81.29 o -18 3 1 146.30 132.66 29.36 o -17 3 1 6494.79 6419.02 94.39 o -16 3 1 278.38 272.83 28.48 o -15 3 1 15.87 50.55 20.75 o -14 3 1 0.57 17.00 19.42 o -13 3 1 7788.03 7967.40 86.27 o -12 3 1 204.76 169.53 22.74 o -11 3 1 3725.28 3583.11 53.92 o -10 3 1 299.72 267.99 19.65 o -9 3 1 905.43 970.63 26.72 o -8 3 1 2455.21 2587.87 38.66 o -7 3 1 3804.81 3993.90 45.10 o -6 3 1 0.25 22.29 10.15 o -5 3 1 41318.39 39075.35 124.80 o -4 3 1 4067.91 3782.30 37.61 o -3 3 1 20080.68 20943.62 83.96 o -2 3 1 105.31 94.48 8.83 o -1 3 1 10113.76 9109.35 52.87 o 0 3 1 1073.00 1263.07 33.79 o 1 3 1 3475.62 2762.49 29.42 o 2 3 1 12686.68 11928.43 61.61 o 3 3 1 40502.26 40793.72 118.55 o 4 3 1 248.05 269.76 13.02 o 5 3 1 16002.76 16259.64 81.87 o 6 3 1 4292.07 4246.24 44.90 o 7 3 1 67.75 200.42 14.35 o 9 3 1 1451.17 1360.60 32.24 o 10 3 1 1466.30 1355.70 33.57 o 11 3 1 859.71 918.24 30.03 o 12 3 1 32.13 48.56 18.10 o 13 3 1 138.59 105.73 20.75 o 14 3 1 47.22 41.50 21.19 o 15 3 1 9684.22 10248.91 109.30 o 16 3 1 27.54 16.33 23.40 o 17 3 1 4411.87 4247.06 79.54 o 18 3 1 88.91 41.28 30.02 o 19 3 1 6461.24 6470.30 104.77 o 20 3 1 3.22 -33.11 33.11 o -19 4 1 1304.92 1309.03 52.99 o -18 4 1 3165.84 3204.67 71.12 o -17 4 1 186.13 196.89 28.47 o -16 4 1 2479.59 2438.87 57.86 o -15 4 1 4581.63 4739.82 75.13 o -14 4 1 181.03 180.56 24.72 o -13 4 1 6218.31 6214.45 78.05 o -12 4 1 230.31 224.93 22.74 o -11 4 1 295.61 328.03 22.30 o -10 4 1 1815.61 1788.89 38.43 o -9 4 1 9350.78 9647.12 80.37 o -8 4 1 3688.75 3557.85 47.74 o -7 4 1 578.86 525.00 20.97 o -6 4 1 14044.78 14098.90 85.67 o -5 4 1 6103.29 6277.32 55.76 o -4 4 1 22619.61 22945.11 102.77 o -3 4 1 1.12 8.17 10.15 o -2 4 1 14143.46 13384.04 75.33 o -1 4 1 252.63 280.35 13.91 o 0 4 1 10853.30 10343.63 106.95 o 1 4 1 599.67 733.02 18.99 o 2 4 1 21577.44 21379.88 94.54 o 3 4 1 1147.87 915.16 21.86 o 4 4 1 12295.00 10678.27 70.35 o 5 4 1 2794.10 3223.88 40.88 o 6 4 1 5050.50 5225.40 53.74 o 7 4 1 11660.94 10856.40 79.80 o 8 4 1 341.77 291.39 18.98 o 9 4 1 107.19 172.39 16.33 o 10 4 1 0.03 20.53 17.66 o 11 4 1 5812.64 5610.68 69.87 o 12 4 1 971.35 974.10 34.66 o 13 4 1 2465.76 2518.79 53.01 o 14 4 1 2169.15 2025.81 49.91 o 15 4 1 1336.95 1304.02 44.38 o 16 4 1 1906.31 1913.20 53.22 o 17 4 1 1245.45 1211.45 47.25 o 18 4 1 5448.98 5301.11 91.93 o 19 4 1 45.12 -1.55 31.34 o -18 5 1 2374.56 2336.63 64.70 o -17 5 1 187.97 215.66 30.68 o -16 5 1 3105.68 3169.58 67.37 o -15 5 1 2127.50 2009.14 53.88 o -14 5 1 8997.06 8854.96 99.98 o -13 5 1 652.33 587.22 32.67 o -12 5 1 3067.75 2943.96 55.67 o -11 5 1 764.13 686.15 30.91 o -10 5 1 11972.99 11599.68 97.45 o -9 5 1 454.87 439.96 23.18 o -8 5 1 6628.25 6589.52 69.01 o -7 5 1 2282.19 2088.29 40.20 o -6 5 1 2840.72 2802.17 43.08 o -5 5 1 1701.34 2068.12 36.88 o -4 5 1 1496.17 1766.77 33.79 o -3 5 1 24698.48 24857.74 117.41 o -2 5 1 1067.11 964.08 25.84 o -1 5 1 249.02 182.12 14.79 o 0 5 1 204.54 277.37 11.31 o 1 5 1 7870.73 7735.72 63.77 o 2 5 1 11297.55 10680.73 75.60 o 3 5 1 17.43 20.97 10.82 o 4 5 1 3271.78 3080.81 43.09 o 5 5 1 3341.17 3362.52 45.74 o 6 5 1 10960.80 10894.78 83.52 o 7 5 1 1698.56 1894.86 38.43 o 8 5 1 21128.38 20056.11 120.42 o 9 5 1 244.04 224.71 20.97 o 10 5 1 10049.30 9889.47 91.86 o 11 5 1 38.30 21.63 19.42 o 12 5 1 10248.98 10148.28 101.14 o 13 5 1 3196.80 3101.00 60.97 o 14 5 1 6164.87 5972.98 84.22 o 15 5 1 173.47 147.23 26.93 o 16 5 1 6379.52 6283.38 93.72 o 17 5 1 2595.70 2568.66 66.25 o 18 5 1 75.53 129.57 28.92 o -17 6 1 3437.20 3418.12 74.66 o -16 6 1 14.40 -2.43 27.81 o -15 6 1 4330.55 4225.14 76.89 o -14 6 1 97.33 151.42 26.05 o -13 6 1 6267.79 6287.09 85.55 o -12 6 1 49.47 61.80 21.41 o -11 6 1 14725.17 14342.60 118.75 o -10 6 1 632.95 648.60 30.69 o -9 6 1 6974.23 6941.45 79.39 o -8 6 1 0.14 7.73 16.78 o -7 6 1 19166.00 19367.12 122.96 o -6 6 1 62.79 76.15 17.88 o -5 6 1 803.56 646.44 26.27 o -4 6 1 1446.22 1161.10 31.80 o -3 6 1 5778.35 5477.35 61.92 o -2 6 1 331.19 392.93 20.97 o -1 6 1 35.15 65.56 15.01 o 0 6 1 919.33 1129.92 29.81 o 1 6 1 4111.97 3898.22 51.72 o 2 6 1 684.11 649.30 24.95 o 3 6 1 966.05 1145.70 31.13 o 4 6 1 75.62 116.99 17.88 o 5 6 1 23568.68 22675.99 127.39 o 6 6 1 54.30 71.74 15.89 o 7 6 1 8491.46 8210.11 81.20 o 8 6 1 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