#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214739.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_2214739_Fobs loop_ _publ_author_name 'Kawasaki, Takeshi' 'Kitazawa, Takafumi' _publ_section_title ; Double interpenetrated structure of poly[tetra-\m~2~-cyanido-bis(\m~2~-1,2-di-4-pyridylethane)manganese(II)disilver(I)] ; _journal_coeditor_code HK2295 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2215 _journal_page_last m2216 _journal_volume 63 _journal_year 2007 _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 91.550 _cell_angle_gamma 90.000 _cell_length_a 9.1784 _cell_length_b 13.2446 _cell_length_c 11.9536 _exptl_crystal_F_000 734.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file hk2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kawa821_p21_n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.10 _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 18883.96 20344.95 458.38 o 4 0 0 20240.10 21609.77 321.21 o 6 0 0 2912.81 2915.66 51.91 o 8 0 0 1759.67 1790.11 62.92 o 10 0 0 152.64 157.34 21.73 o 12 0 0 717.69 704.63 44.27 o 1 1 0 4037.71 4544.72 48.63 o 2 1 0 468.12 562.05 8.89 o 3 1 0 291.13 308.38 7.67 o 4 1 0 1193.80 1173.12 14.74 o 5 1 0 3409.84 3457.39 41.25 o 6 1 0 643.06 623.97 12.70 o 7 1 0 733.27 702.11 15.67 o 8 1 0 465.15 467.53 15.48 o 9 1 0 761.56 701.31 25.28 o 10 1 0 176.52 158.91 15.34 o 11 1 0 31.68 18.31 10.53 o 12 1 0 74.25 99.81 23.34 o 0 2 0 77.77 68.31 3.36 o 1 2 0 18253.54 19293.44 166.21 o 2 2 0 5933.20 6417.57 69.15 o 3 2 0 23931.78 25102.02 383.60 o 4 2 0 965.04 946.89 15.04 o 5 2 0 3501.84 3573.15 42.54 o 6 2 0 3223.98 3182.42 39.58 o 7 2 0 999.67 998.66 19.57 o 8 2 0 186.85 186.17 10.73 o 9 2 0 686.13 656.67 25.19 o 10 2 0 699.13 628.13 25.92 o 11 2 0 269.58 282.23 20.11 o 12 2 0 1.36 9.12 12.28 o 1 3 0 13.25 20.78 2.21 o 2 3 0 2762.43 2900.03 30.50 o 3 3 0 1689.79 1654.42 21.93 o 4 3 0 1941.03 2181.80 24.40 o 5 3 0 5.52 4.17 4.90 o 6 3 0 17.28 22.78 4.16 o 7 3 0 998.80 980.19 21.74 o 8 3 0 72.28 76.73 12.66 o 9 3 0 8.16 8.29 7.00 o 10 3 0 9.10 13.86 10.35 o 11 3 0 226.89 203.48 17.54 o 12 3 0 10.99 4.20 11.95 o 0 4 0 7996.03 8694.06 106.86 o 1 4 0 6320.12 6216.46 54.89 o 2 4 0 9830.62 10196.38 88.90 o 3 4 0 16836.81 17969.55 190.33 o 4 4 0 1838.60 1914.33 26.15 o 5 4 0 6684.88 6712.24 76.47 o 6 4 0 6785.08 6999.01 93.69 o 7 4 0 4751.52 4626.92 82.26 o 8 4 0 136.61 142.11 10.73 o 9 4 0 687.98 676.99 20.05 o 10 4 0 332.09 339.62 30.69 o 11 4 0 148.22 140.07 16.33 o 1 5 0 3954.70 4169.50 38.44 o 2 5 0 16.32 29.39 3.04 o 3 5 0 931.15 933.72 14.04 o 4 5 0 2.17 -3.34 3.34 o 5 5 0 550.56 513.93 12.72 o 6 5 0 622.78 506.96 17.52 o 7 5 0 33.24 46.50 7.75 o 8 5 0 261.06 278.92 13.85 o 9 5 0 468.11 432.54 16.90 o 10 5 0 194.68 210.97 13.51 o 11 5 0 11.94 8.94 11.29 o 0 6 0 27310.73 28593.80 343.77 o 1 6 0 18.29 6.82 2.84 o 2 6 0 4042.80 3847.80 40.11 o 3 6 0 194.63 178.43 6.59 o 4 6 0 13671.61 13797.13 134.08 o 5 6 0 112.70 101.75 6.31 o 6 6 0 1092.47 1044.39 17.98 o 7 6 0 0.33 2.06 8.21 o 8 6 0 2344.27 2317.40 50.56 o 9 6 0 41.32 69.70 11.89 o 10 6 0 124.78 126.69 14.86 o 11 6 0 15.41 16.82 9.61 o 1 7 0 181.01 166.10 5.57 o 2 7 0 82.74 69.00 4.52 o 3 7 0 2113.40 2260.64 26.38 o 4 7 0 333.46 283.89 9.37 o 5 7 0 187.96 179.72 7.89 o 6 7 0 27.09 12.48 5.12 o 7 7 0 308.52 301.20 13.44 o 8 7 0 84.60 91.27 8.81 o 9 7 0 517.30 555.35 17.27 o 10 7 0 176.52 187.28 12.11 o 11 7 0 21.16 18.21 10.90 o 0 8 0 52.00 50.38 6.39 o 1 8 0 11898.18 12348.14 108.78 o 2 8 0 3258.47 3175.76 35.41 o 3 8 0 5312.24 5108.77 124.67 o 4 8 0 24.10 16.11 5.38 o 5 8 0 2471.18 2395.52 31.26 o 6 8 0 607.96 588.06 15.37 o 7 8 0 1432.98 1402.86 30.59 o 8 8 0 13.53 19.36 8.77 o 9 8 0 709.85 697.66 19.81 o 10 8 0 134.52 126.19 13.62 o 1 9 0 2.41 8.10 3.93 o 2 9 0 17.33 23.34 4.64 o 3 9 0 1201.70 1163.99 20.87 o 4 9 0 23.39 15.84 6.14 o 5 9 0 12.34 4.85 6.01 o 6 9 0 1.46 11.33 6.39 o 7 9 0 1142.08 1149.57 24.02 o 8 9 0 35.68 25.14 7.89 o 9 9 0 85.90 91.89 10.02 o 10 9 0 10.11 -6.17 7.91 o 0 10 0 1515.45 1475.11 27.08 o 1 10 0 2500.35 2461.65 27.54 o 2 10 0 3651.91 3575.68 40.60 o 3 10 0 3280.32 3157.81 42.75 o 4 10 0 437.78 432.39 16.67 o 5 10 0 883.06 878.82 23.02 o 6 10 0 1350.08 1408.32 30.86 o 7 10 0 490.22 466.21 18.28 o 8 10 0 90.46 102.98 12.01 o 9 10 0 205.19 215.25 12.92 o 10 10 0 252.60 304.82 15.32 o 1 11 0 112.14 105.30 7.75 o 2 11 0 18.44 11.13 6.47 o 3 11 0 413.49 435.99 14.00 o 4 11 0 36.77 30.20 9.35 o 5 11 0 258.32 226.39 11.52 o 6 11 0 205.67 190.28 13.28 o 7 11 0 0.32 7.96 8.44 o 8 11 0 14.71 0.05 9.01 o 9 11 0 174.68 183.88 14.89 o 0 12 0 3510.73 3508.56 66.23 o 1 12 0 140.50 126.81 7.03 o 2 12 0 806.97 761.67 19.35 o 3 12 0 409.95 416.31 14.46 o 4 12 0 2440.63 2448.40 37.82 o 5 12 0 64.91 60.70 9.85 o 6 12 0 431.47 445.49 18.70 o 7 12 0 30.99 52.99 10.51 o 8 12 0 711.69 757.33 25.30 o 1 13 0 289.12 309.98 12.74 o 2 13 0 10.66 20.02 7.40 o 3 13 0 152.65 171.93 11.05 o 4 13 0 3.52 6.83 8.48 o 5 13 0 61.24 51.42 10.48 o 6 13 0 45.16 30.36 12.58 o 7 13 0 0.19 -1.34 9.16 o 8 13 0 62.46 56.43 15.34 o 0 14 0 7.18 14.54 17.44 o 1 14 0 942.34 972.32 22.13 o 2 14 0 227.26 258.60 12.47 o 3 14 0 1615.57 1643.92 35.43 o 4 14 0 21.13 0.91 8.82 o 5 14 0 651.33 674.37 28.07 o 6 14 0 149.80 141.49 21.05 o 7 14 0 268.60 270.17 44.20 o 1 15 0 46.64 69.90 10.92 o 2 15 0 9.57 4.39 9.08 o 3 15 0 207.92 202.88 14.80 o 4 15 0 23.95 12.33 9.77 o 5 15 0 6.77 17.75 10.48 o 6 15 0 0.00 -4.27 12.44 o 0 16 0 254.19 227.78 26.16 o 1 16 0 246.28 285.26 17.07 o 2 16 0 347.50 389.67 18.93 o 3 16 0 170.54 184.34 29.38 o 4 16 0 29.02 40.62 23.56 o 5 16 0 139.02 140.53 41.84 o 1 17 0 35.90 40.55 11.94 o 2 17 0 0.15 -7.79 18.76 o 3 17 0 6.69 -10.82 13.38 o -11 0 1 4.25 26.74 14.31 o -9 0 1 1535.87 1396.73 52.66 o -7 0 1 350.56 304.76 16.67 o -5 0 1 2390.17 2300.32 33.06 o -3 0 1 6846.34 7604.96 99.52 o -1 0 1 18466.15 20520.65 495.78 o 1 0 1 6192.16 6886.49 145.64 o 3 0 1 9178.95 9372.59 200.41 o 5 0 1 5660.28 5738.37 91.99 o 7 0 1 7765.20 7880.35 126.63 o 9 0 1 1260.49 1176.95 47.16 o 11 0 1 1116.78 1090.62 51.26 o -12 1 1 34.96 47.07 13.37 o -11 1 1 475.26 547.74 26.10 o -10 1 1 622.45 629.82 25.67 o -9 1 1 1411.27 1397.49 37.76 o -8 1 1 282.45 278.27 12.28 o -7 1 1 5304.28 5279.29 62.20 o -6 1 1 6435.41 6707.55 67.47 o -5 1 1 2432.57 2383.00 26.66 o -4 1 1 3069.65 3336.29 31.27 o -3 1 1 5296.00 5435.88 49.64 o -2 1 1 11348.19 12748.81 133.76 o -1 1 1 10337.57 11564.80 108.94 o 0 1 1 374.81 343.87 4.19 o 1 1 1 5.22 6.39 1.84 o 2 1 1 3531.59 3399.61 53.54 o 3 1 1 4501.42 4556.82 93.23 o 4 1 1 332.39 374.47 10.32 o 5 1 1 637.43 636.34 14.61 o 6 1 1 3081.94 3183.23 39.77 o 7 1 1 207.90 196.33 10.66 o 8 1 1 67.94 76.06 8.46 o 9 1 1 53.14 48.88 10.16 o 10 1 1 204.64 207.99 16.39 o 11 1 1 4.43 -6.21 9.80 o 12 1 1 46.76 35.00 13.49 o -12 2 1 6.36 -2.76 11.51 o -11 2 1 236.28 249.27 19.21 o -10 2 1 59.94 54.74 11.38 o -9 2 1 126.98 117.70 13.37 o -8 2 1 612.07 541.04 16.49 o -7 2 1 805.71 794.92 18.93 o -6 2 1 865.65 830.66 12.95 o -5 2 1 42.71 43.57 3.48 o -4 2 1 8042.37 8853.54 96.26 o -3 2 1 5596.14 5844.35 56.99 o -2 2 1 8815.55 9663.26 102.54 o -1 2 1 390.09 383.80 7.72 o 0 2 1 870.39 983.17 18.74 o 1 2 1 15959.92 16834.83 175.43 o 2 2 1 12428.16 12992.82 226.48 o 3 2 1 0.18 -0.62 3.28 o 4 2 1 4412.58 4236.96 56.77 o 5 2 1 8159.31 8292.47 106.28 o 6 2 1 2731.25 2685.44 60.43 o 7 2 1 2.75 7.97 4.43 o 8 2 1 4914.40 4811.92 103.64 o 9 2 1 777.30 780.70 25.12 o 10 2 1 648.89 617.25 42.13 o 11 2 1 19.75 16.49 11.13 o 12 2 1 321.76 312.40 22.05 o -12 3 1 504.90 500.42 33.75 o -11 3 1 0.01 -9.32 10.20 o -10 3 1 460.96 444.05 31.75 o -9 3 1 5.12 -1.27 6.62 o -8 3 1 4098.91 3962.38 94.41 o -7 3 1 18.15 19.77 5.40 o -6 3 1 855.26 838.03 19.27 o -5 3 1 67.50 83.70 5.78 o -4 3 1 23419.92 25110.39 263.07 o -3 3 1 170.72 185.49 7.00 o -2 3 1 1868.74 1862.28 23.34 o -1 3 1 56.88 65.08 2.81 o 0 3 1 45411.40 45848.70 1255.65 o 1 3 1 13604.68 14689.63 153.74 o 2 3 1 3831.76 4086.74 40.87 o 3 3 1 6.19 3.41 3.03 o 4 3 1 8980.01 9191.16 99.32 o 5 3 1 348.16 372.16 9.38 o 6 3 1 139.87 157.62 10.58 o 7 3 1 106.03 89.96 8.42 o 8 3 1 556.20 567.99 17.60 o 9 3 1 15.03 23.05 7.34 o 10 3 1 33.53 30.69 10.99 o 11 3 1 1.33 17.52 11.05 o -11 4 1 122.78 142.83 16.33 o -10 4 1 23.19 4.88 11.49 o -9 4 1 66.82 59.54 8.56 o -8 4 1 70.46 61.70 8.35 o -7 4 1 3067.34 3062.03 41.29 o -6 4 1 1591.03 1443.03 74.57 o -5 4 1 164.56 170.35 7.86 o -4 4 1 1738.27 1752.55 28.37 o -3 4 1 7076.40 7404.57 81.62 o -2 4 1 801.79 728.61 10.44 o -1 4 1 629.68 562.76 13.72 o 0 4 1 2325.95 2356.84 25.07 o 1 4 1 6042.08 6162.38 59.67 o 2 4 1 8032.49 8032.44 77.15 o 3 4 1 534.17 457.40 10.08 o 4 4 1 9292.75 9597.13 93.50 o 5 4 1 6134.09 6149.95 69.44 o 6 4 1 3068.38 3137.95 39.50 o 7 4 1 47.47 48.46 9.57 o 8 4 1 1959.43 1914.62 54.41 o 9 4 1 967.55 995.32 24.83 o 10 4 1 621.13 599.35 25.71 o 11 4 1 57.53 62.61 13.10 o -11 5 1 336.32 325.86 21.98 o -10 5 1 447.51 438.44 22.89 o -9 5 1 599.46 593.44 21.79 o -8 5 1 0.45 11.19 7.18 o -7 5 1 2764.48 2740.82 42.05 o -6 5 1 998.01 985.70 24.19 o -5 5 1 5642.74 5669.60 66.64 o -4 5 1 764.66 814.35 19.75 o -3 5 1 2807.98 2697.09 30.56 o -2 5 1 6889.04 6861.27 61.80 o -1 5 1 11455.40 11615.23 110.80 o 0 5 1 1014.87 1112.07 14.12 o 1 5 1 9110.15 9127.07 87.37 o 2 5 1 534.13 462.47 8.49 o 3 5 1 2356.59 2279.17 23.62 o 4 5 1 200.39 186.78 6.19 o 5 5 1 1091.24 1045.21 20.30 o 6 5 1 332.62 345.97 20.86 o 7 5 1 229.64 237.66 11.96 o 8 5 1 311.57 291.58 13.86 o 9 5 1 0.68 -6.29 9.40 o 10 5 1 104.23 122.80 11.76 o 11 5 1 6.09 10.50 15.66 o -11 6 1 7.97 -4.15 11.03 o -10 6 1 1.61 12.88 8.35 o -9 6 1 862.42 808.48 23.13 o -8 6 1 0.25 -1.09 7.01 o -7 6 1 399.45 388.08 15.57 o -6 6 1 100.11 95.71 8.14 o -5 6 1 2306.35 2294.86 32.38 o -4 6 1 152.98 131.83 6.36 o -3 6 1 310.47 271.44 8.26 o -2 6 1 203.05 252.78 7.24 o -1 6 1 8616.58 8632.66 84.22 o 0 6 1 94.13 112.64 5.63 o 1 6 1 2894.70 2888.76 31.21 o 2 6 1 793.51 805.92 12.25 o 3 6 1 10260.05 10070.60 97.48 o 4 6 1 343.81 294.88 10.11 o 5 6 1 4670.10 4669.66 57.37 o 6 6 1 178.66 181.10 9.08 o 7 6 1 3497.56 3467.54 59.89 o 8 6 1 104.86 117.36 13.60 o 9 6 1 643.29 616.22 26.75 o 10 6 1 23.93 12.42 7.71 o 11 6 1 784.42 820.12 26.52 o -11 7 1 368.57 402.86 19.91 o -10 7 1 631.14 626.36 19.09 o -9 7 1 281.94 285.20 17.84 o -8 7 1 428.38 408.84 19.55 o -7 7 1 1857.40 1847.03 27.24 o -6 7 1 1000.41 1006.79 18.09 o -5 7 1 3579.51 3539.40 46.25 o -4 7 1 387.44 366.27 12.90 o -3 7 1 3329.36 3335.81 42.18 o -2 7 1 4506.17 4556.15 47.86 o -1 7 1 2931.73 2773.39 28.02 o 0 7 1 1.30 4.16 3.19 o 1 7 1 1533.21 1460.48 18.78 o 2 7 1 4634.48 4570.32 47.52 o 3 7 1 985.19 1002.92 14.91 o 4 7 1 181.81 179.83 7.91 o 5 7 1 711.97 708.65 16.26 o 6 7 1 590.35 600.56 15.61 o 7 7 1 787.01 739.46 23.50 o 8 7 1 0.18 -6.23 6.23 o 9 7 1 0.40 -0.77 6.69 o 10 7 1 205.51 212.95 12.70 o 11 7 1 2.89 -1.03 9.20 o -10 8 1 130.43 135.24 11.32 o -9 8 1 211.90 208.08 11.98 o -8 8 1 321.23 327.67 13.58 o -7 8 1 51.33 43.94 6.44 o -6 8 1 322.65 326.01 15.58 o -5 8 1 273.07 249.43 9.58 o -4 8 1 2260.48 2220.05 79.58 o -3 8 1 1141.08 1031.14 58.81 o -2 8 1 2413.28 2350.07 28.32 o -1 8 1 0.12 4.14 4.03 o 0 8 1 3327.55 3248.93 32.77 o 1 8 1 4171.77 4258.33 45.14 o 2 8 1 3408.19 3158.24 35.23 o 3 8 1 5.23 2.80 3.93 o 4 8 1 1528.15 1443.99 36.72 o 5 8 1 1186.54 1127.47 27.10 o 6 8 1 2114.53 2039.66 32.41 o 7 8 1 0.34 -0.48 6.06 o 8 8 1 1879.61 1903.00 33.10 o 9 8 1 364.68 346.12 14.76 o 10 8 1 372.21 397.12 19.98 o -10 9 1 228.52 223.75 13.47 o -9 9 1 1.99 -1.03 6.85 o -8 9 1 1833.21 1875.02 33.32 o -7 9 1 47.20 43.38 6.82 o -6 9 1 129.76 138.06 8.39 o -5 9 1 19.29 16.54 6.80 o -4 9 1 5727.12 5762.57 69.63 o -3 9 1 8.68 16.03 5.67 o -2 9 1 1120.62 1087.84 17.30 o -1 9 1 353.96 332.13 12.38 o 0 9 1 4206.53 4241.75 41.83 o 1 9 1 30.62 26.04 4.96 o 2 9 1 408.88 393.24 12.01 o 3 9 1 62.76 59.55 5.51 o 4 9 1 1708.72 1634.74 71.37 o 5 9 1 231.05 237.78 13.15 o 6 9 1 24.53 27.73 7.94 o 7 9 1 113.42 104.50 10.62 o 8 9 1 386.10 386.88 14.98 o 9 9 1 29.46 52.04 9.22 o 10 9 1 13.29 3.20 7.81 o -10 10 1 10.03 7.16 8.32 o -9 10 1 1.82 -7.33 7.33 o -8 10 1 0.12 -2.27 7.20 o -7 10 1 607.71 625.54 27.35 o -6 10 1 231.36 216.37 11.43 o -5 10 1 16.40 19.60 6.65 o -4 10 1 752.18 715.77 18.82 o -3 10 1 2356.49 2381.19 34.91 o -2 10 1 1264.76 1255.23 19.63 o -1 10 1 324.15 303.44 11.39 o 0 10 1 2585.21 2543.18 65.05 o 1 10 1 2058.18 1942.81 29.21 o 2 10 1 1484.10 1378.01 20.21 o 3 10 1 0.93 -2.77 7.06 o 4 10 1 1098.37 1043.52 24.35 o 5 10 1 1587.89 1536.13 31.19 o 6 10 1 868.74 842.17 23.11 o 7 10 1 113.24 102.28 11.22 o 8 10 1 241.38 230.77 16.68 o 9 10 1 743.85 797.77 25.72 o 10 10 1 115.22 126.30 17.01 o -9 11 1 265.46 303.17 17.34 o -8 11 1 0.72 -8.34 8.34 o -7 11 1 689.21 701.47 19.71 o -6 11 1 643.28 620.04 18.04 o -5 11 1 1914.81 1883.71 31.87 o -4 11 1 1.54 -6.12 6.12 o -3 11 1 1199.70 1150.14 22.58 o -2 11 1 784.87 731.74 15.32 o -1 11 1 2210.79 2214.41 29.28 o 0 11 1 41.38 33.13 6.17 o 1 11 1 1854.23 1784.42 30.75 o 2 11 1 518.88 508.45 14.01 o 3 11 1 293.29 294.18 15.95 o 4 11 1 772.59 752.98 21.47 o 5 11 1 133.20 146.35 12.70 o 6 11 1 7.12 11.52 8.08 o 7 11 1 113.92 122.08 12.00 o 8 11 1 64.15 64.01 10.88 o 9 11 1 29.29 27.93 13.77 o -8 12 1 58.15 62.30 11.36 o -7 12 1 6.01 -1.92 9.13 o -6 12 1 132.40 147.60 11.04 o -5 12 1 537.67 575.62 17.35 o -4 12 1 85.21 90.09 8.95 o -3 12 1 13.94 17.68 7.30 o -2 12 1 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