#------------------------------------------------------------------------------ #$Date: 2016-04-06 13:46:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500027.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500027 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8358 _cell_length_b 10.0116 _cell_length_c 11.6421 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7399 _cod_data_source_file merco.fcf _cod_data_source_block merco #BEGIN Tags that were not found in dictionaries: _shelx_title ' mer-[Co(NH3)3(NO2)3]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 8 0 0 114.65 125.73 24.14 o 1 1 0 5314.05 4736.54 97.19 o 2 1 0 50.39 46.37 5.98 o 3 1 0 1317.89 1358.70 46.61 o 4 1 0 108.67 102.79 12.19 o 5 1 0 1308.16 1433.44 35.36 o 6 1 0 974.32 956.24 34.06 o 7 1 0 9.24 12.19 14.82 o 8 1 0 21.35 9.56 19.36 o 9 1 0 112.59 136.61 21.83 o 0 2 0 7100.07 6080.23 125.33 o 1 2 0 1075.82 1098.50 21.30 o 2 2 0 137.78 122.10 6.42 o 3 2 0 622.48 682.46 27.97 o 4 2 0 3649.61 3726.38 116.89 o 5 2 0 862.29 888.51 39.20 o 6 2 0 1423.00 1438.86 37.98 o 7 2 0 381.35 380.03 35.26 o 8 2 0 68.35 84.14 21.99 o 9 2 0 622.85 584.93 55.94 o 1 3 0 1188.01 1236.73 24.98 o 2 3 0 273.63 279.15 11.24 o 3 3 0 4161.33 3927.06 113.18 o 4 3 0 162.15 154.66 15.78 o 5 3 0 3276.72 3285.35 108.28 o 6 3 0 46.39 51.10 12.31 o 7 3 0 364.29 381.55 19.01 o 8 3 0 19.94 3.67 11.83 o 9 3 0 1539.16 1412.72 78.17 o 0 4 0 2594.55 2712.18 62.03 o 1 4 0 136.33 140.70 6.28 o 2 4 0 63.92 69.26 7.79 o 3 4 0 93.55 88.85 7.15 o 4 4 0 213.78 206.78 10.56 o 5 4 0 243.70 253.62 23.19 o 6 4 0 292.98 244.06 27.01 o 7 4 0 338.44 345.83 42.79 o 8 4 0 0.16 9.84 10.74 o 1 5 0 6891.13 6441.53 120.79 o 2 5 0 559.64 524.51 15.91 o 3 5 0 1695.64 1696.97 36.67 o 4 5 0 337.89 374.19 14.74 o 5 5 0 1570.94 1506.10 32.54 o 6 5 0 0.45 -2.53 8.64 o 7 5 0 1728.42 1686.03 47.74 o 8 5 0 32.39 30.34 18.60 o 0 6 0 7405.47 7160.25 155.33 o 1 6 0 25.97 30.02 4.97 o 2 6 0 1868.82 1952.87 41.67 o 3 6 0 37.36 26.40 5.84 o 4 6 0 1637.10 1789.54 40.62 o 5 6 0 24.03 26.92 6.50 o 6 6 0 2063.31 2117.04 76.25 o 7 6 0 112.70 119.23 15.84 o 8 6 0 455.15 500.68 37.68 o 1 7 0 126.12 124.16 10.14 o 2 7 0 49.89 46.05 6.92 o 3 7 0 510.48 568.02 20.03 o 4 7 0 30.32 35.58 7.59 o 5 7 0 247.85 248.67 13.70 o 6 7 0 127.83 155.04 18.50 o 7 7 0 29.37 19.70 17.33 o 0 8 0 632.37 665.39 28.08 o 1 8 0 206.53 226.78 13.81 o 2 8 0 2622.97 2614.32 56.81 o 3 8 0 227.70 234.88 19.00 o 4 8 0 1062.97 1120.34 32.66 o 5 8 0 36.08 48.52 10.35 o 6 8 0 924.74 940.52 29.55 o 7 8 0 152.19 189.91 45.54 o 1 9 0 22.75 35.68 8.45 o 2 9 0 24.34 23.96 9.16 o 3 9 0 1937.45 1926.65 47.03 o 4 9 0 752.60 807.46 28.98 o 5 9 0 135.93 182.87 15.11 o 6 9 0 93.60 102.22 14.34 o 0 10 0 387.78 417.08 27.10 o 1 10 0 1079.06 1092.77 34.19 o 2 10 0 1215.46 1219.26 36.65 o 3 10 0 3.48 11.29 10.80 o 4 10 0 191.81 169.81 17.57 o 5 10 0 76.16 65.36 12.66 o 6 10 0 116.18 117.77 21.84 o 1 11 0 3191.78 3268.38 73.15 o 2 11 0 28.20 26.01 12.11 o 3 11 0 2633.56 2687.94 65.22 o 4 11 0 252.93 224.52 21.64 o 5 11 0 1166.33 1235.65 45.48 o 0 12 0 1128.33 1061.57 66.21 o 1 12 0 49.32 38.06 15.03 o 2 12 0 195.12 163.18 20.24 o 3 12 0 25.15 17.05 34.30 o 4 12 0 31.13 60.88 49.12 o 2 13 0 11.92 -41.59 43.74 o 1 0 1 62.99 39.44 4.06 o 3 0 1 118.50 106.37 5.74 o 4 0 1 99.57 137.45 6.93 o 7 0 1 3.32 1.91 11.95 o 8 0 1 143.80 118.88 17.08 o 9 0 1 519.04 494.52 41.71 o -9 1 1 1090.80 1074.86 46.80 o -8 1 1 141.36 131.71 25.82 o -7 1 1 616.79 620.78 40.16 o -6 1 1 212.88 237.87 11.71 o -5 1 1 6840.12 6641.57 142.95 o -2 1 1 481.77 495.82 14.32 o -1 1 1 12361.83 11631.15 276.64 o 0 1 1 52.90 44.65 4.72 o 1 1 1 12330.43 11619.50 191.57 o 2 1 1 474.82 511.30 18.88 o 3 1 1 2471.99 2413.58 74.82 o 4 1 1 99.89 101.11 11.23 o 5 1 1 6801.41 6817.40 204.62 o 6 1 1 225.44 223.87 10.26 o 7 1 1 616.34 624.13 37.05 o 8 1 1 131.73 150.36 23.43 o 9 1 1 1106.80 979.34 66.45 o -9 2 1 35.43 31.79 30.60 o -8 2 1 447.84 496.48 44.70 o -7 2 1 95.31 89.84 17.57 o -6 2 1 1780.04 1871.92 48.41 o -5 2 1 1351.25 1400.29 55.70 o -4 2 1 1319.20 1360.88 35.63 o -3 2 1 2603.62 2712.38 87.49 o -2 2 1 1871.32 1830.84 36.73 o -1 2 1 686.21 687.99 14.55 o 0 2 1 8871.59 8036.19 161.47 o 1 2 1 706.47 699.81 17.22 o 2 2 1 2385.34 2366.90 39.28 o 3 2 1 2523.70 2594.33 55.53 o 4 2 1 1113.58 1143.32 42.07 o 5 2 1 1417.71 1456.70 53.31 o 6 2 1 1785.02 1844.90 67.17 o 7 2 1 63.46 69.04 9.37 o 8 2 1 514.44 513.22 40.16 o -8 3 1 242.27 249.68 18.29 o -7 3 1 269.02 258.67 25.34 o -6 3 1 390.41 371.65 19.90 o -5 3 1 409.22 454.27 23.43 o -4 3 1 16.83 26.53 9.08 o -3 3 1 7.90 9.03 3.59 o -2 3 1 695.20 694.32 16.50 o -1 3 1 4796.87 4639.58 121.72 o 0 3 1 3791.56 3620.45 55.37 o 1 3 1 4604.02 4504.98 68.90 o 2 3 1 660.79 688.00 20.00 o 3 3 1 10.00 10.77 2.96 o 4 3 1 13.69 15.11 3.07 o 5 3 1 413.14 473.54 26.77 o 6 3 1 428.36 410.19 27.97 o 7 3 1 236.00 216.27 16.34 o 8 3 1 219.08 184.26 15.97 o -8 4 1 723.71 699.14 40.16 o -7 4 1 400.84 404.57 28.93 o -6 4 1 1758.27 1645.46 58.21 o -5 4 1 212.97 217.15 14.97 o -4 4 1 5158.40 4870.29 108.76 o -3 4 1 1121.00 1153.20 35.57 o -2 4 1 6316.17 5895.57 103.84 o -1 4 1 1580.82 1666.65 32.98 o 0 4 1 7219.70 6802.50 101.77 o 1 4 1 1555.55 1596.96 28.65 o 2 4 1 6203.45 5904.17 103.04 o 3 4 1 1119.54 1151.40 34.04 o 4 4 1 5164.12 5002.97 106.82 o 5 4 1 203.28 213.70 21.04 o 6 4 1 1720.38 1759.57 67.89 o 7 4 1 387.97 373.86 34.42 o 8 4 1 779.79 770.21 30.88 o -8 5 1 836.76 530.47 376.37 o -7 5 1 645.63 664.73 26.41 o -6 5 1 306.50 314.60 23.32 o -5 5 1 688.71 695.02 32.51 o -4 5 1 799.44 815.09 22.76 o -3 5 1 1709.38 1811.43 37.78 o -2 5 1 1583.05 1573.98 33.67 o -1 5 1 3212.63 3099.19 58.20 o 0 5 1 307.81 291.81 9.87 o 1 5 1 3172.57 3071.74 71.29 o 2 5 1 1561.02 1554.55 33.79 o 3 5 1 1592.67 1655.59 36.77 o 4 5 1 851.66 865.14 21.83 o 5 5 1 713.27 715.12 21.97 o 6 5 1 288.86 295.69 29.64 o 7 5 1 655.58 659.75 43.98 o -8 6 1 494.96 524.93 87.85 o -7 6 1 380.02 355.76 23.46 o -6 6 1 610.82 551.62 26.43 o -5 6 1 825.62 798.45 67.65 o -4 6 1 1599.39 1696.28 39.70 o -3 6 1 611.54 638.83 24.26 o -2 6 1 3865.48 3890.72 73.41 o -1 6 1 10.91 15.39 6.33 o 0 6 1 1621.99 1567.50 30.25 o 1 6 1 10.32 11.96 4.11 o 2 6 1 3806.13 3885.82 73.88 o 3 6 1 584.95 597.39 19.26 o 4 6 1 1753.77 1826.52 39.85 o 5 6 1 857.79 861.20 23.70 o 6 6 1 559.48 572.69 28.31 o 7 6 1 361.35 369.42 28.23 o 8 6 1 550.77 546.59 38.12 o -7 7 1 1316.19 1399.24 42.93 o -6 7 1 154.44 152.33 12.90 o -5 7 1 1434.20 1496.43 37.89 o -4 7 1 124.84 129.13 12.50 o -3 7 1 4534.03 4729.68 90.37 o -2 7 1 1403.16 1429.99 34.54 o -1 7 1 4629.39 4623.96 87.84 o 0 7 1 0.77 -1.20 4.19 o 1 7 1 4756.54 4739.37 76.77 o 2 7 1 1425.82 1453.40 34.76 o 3 7 1 4642.24 4886.86 137.21 o 4 7 1 122.21 104.69 9.52 o 5 7 1 1329.43 1379.50 30.62 o 6 7 1 160.68 160.38 12.29 o 7 7 1 1324.35 1382.42 51.03 o -7 8 1 203.48 197.10 23.69 o -6 8 1 82.93 85.39 14.81 o -5 8 1 72.28 73.43 11.31 o -4 8 1 531.52 491.88 24.91 o -3 8 1 742.41 736.27 24.69 o -2 8 1 718.71 707.03 33.70 o -1 8 1 66.44 79.53 11.20 o 0 8 1 239.57 263.07 13.17 o 1 8 1 73.14 82.55 8.38 o 2 8 1 782.05 754.60 26.07 o 3 8 1 682.84 724.86 24.59 o 4 8 1 489.91 477.99 18.52 o 5 8 1 105.13 105.96 13.00 o 6 8 1 110.51 110.70 13.24 o 7 8 1 206.43 181.52 23.18 o -6 9 1 291.05 307.07 22.54 o -5 9 1 400.80 395.05 34.28 o -4 9 1 82.49 69.83 12.05 o -3 9 1 856.18 906.13 29.79 o -2 9 1 111.16 92.83 10.61 o -1 9 1 473.65 462.80 23.66 o 0 9 1 19.19 26.24 8.71 o 1 9 1 397.85 390.80 17.51 o 2 9 1 117.58 146.43 18.33 o 3 9 1 816.65 841.80 34.31 o 4 9 1 83.69 86.58 11.14 o 5 9 1 433.61 426.21 25.43 o 6 9 1 290.40 309.69 27.07 o -6 10 1 650.37 676.33 37.87 o -5 10 1 46.80 52.02 14.46 o -4 10 1 762.29 734.97 30.49 o -3 10 1 161.94 183.30 18.14 o -2 10 1 1902.54 1908.49 48.72 o -1 10 1 30.07 20.53 9.56 o 0 10 1 918.37 899.96 30.83 o 1 10 1 33.12 21.67 9.77 o 2 10 1 1863.21 1922.37 48.28 o 3 10 1 156.85 169.00 40.88 o 4 10 1 770.42 761.06 32.12 o 5 10 1 59.44 94.62 17.32 o 6 10 1 676.69 718.22 53.07 o -5 11 1 7.79 -14.40 45.18 o -4 11 1 2.76 -5.86 25.04 o -3 11 1 7.41 1.40 13.53 o -2 11 1 59.54 50.76 13.39 o -1 11 1 195.37 186.99 18.76 o 0 11 1 50.07 23.17 11.57 o 1 11 1 206.23 188.37 18.11 o 2 11 1 69.38 102.53 19.84 o 3 11 1 5.68 5.62 13.41 o 4 11 1 9.28 18.51 15.92 o 5 11 1 6.02 7.79 19.30 o -4 12 1 1200.28 1216.92 113.66 o -3 12 1 7.50 48.43 21.84 o -2 12 1 1657.41 1482.32 59.49 o -1 12 1 123.92 120.07 22.95 o 0 12 1 700.99 692.94 44.00 o 1 12 1 127.33 126.06 21.60 o 2 12 1 1670.63 1605.67 49.80 o 3 12 1 10.15 9.54 18.94 o 4 12 1 1231.65 1368.17 96.45 o -2 13 1 0.60 -45.42 53.54 o -1 13 1 396.31 272.50 52.59 o 0 0 2 23747.68 22369.79 456.37 o 1 0 2 218.49 201.58 6.30 o 2 0 2 20036.81 18077.38 834.37 o 4 0 2 7493.32 7234.83 148.32 o 5 0 2 287.07 279.68 12.19 o 6 0 2 2441.41 2436.05 81.75 o 7 0 2 20.22 16.73 12.43 o 8 0 2 1307.78 1288.45 49.00 o 9 0 2 47.52 72.58 43.03 o -9 1 2 80.18 88.35 20.90 o -8 1 2 279.28 298.46 31.31 o -7 1 2 140.12 136.97 23.19 o -6 1 2 262.76 264.17 14.22 o -5 1 2 1182.38 1271.82 33.63 o -4 1 2 653.41 636.80 21.27 o -3 1 2 3414.59 3417.87 72.58 o -2 1 2 2163.77 2174.70 35.39 o -1 1 2 4634.23 4548.37 60.66 o 0 1 2 14.52 20.26 1.84 o 1 1 2 4901.49 4788.48 79.03 o 2 1 2 2088.18 2042.23 64.42 o 3 1 2 3364.11 3376.91 99.92 o 4 1 2 631.36 621.98 25.10 o 5 1 2 1057.39 1103.64 41.11 o 6 1 2 258.02 269.08 11.85 o 7 1 2 176.74 206.77 23.19 o 8 1 2 263.49 274.90 31.55 o 9 1 2 57.35 49.24 18.95 o -9 2 2 593.53 642.64 36.86 o -8 2 2 780.38 858.87 57.37 o -7 2 2 557.05 551.99 20.84 o -6 2 2 989.42 1112.73 53.07 o -5 2 2 875.50 857.19 26.97 o -4 2 2 1917.90 1878.85 36.13 o -3 2 2 1546.57 1580.73 31.71 o -2 2 2 2895.81 3035.71 60.23 o -1 2 2 1304.46 1313.99 19.51 o 0 2 2 977.59 1002.37 31.68 o 1 2 2 1271.92 1266.87 21.31 o 2 2 2 3265.89 3276.06 81.99 o 3 2 2 1547.20 1619.36 36.42 o 4 2 2 1739.58 1829.61 59.76 o 5 2 2 937.73 911.22 36.33 o 6 2 2 898.22 969.30 40.40 o 7 2 2 494.08 477.84 31.31 o 8 2 2 879.05 881.34 47.09 o 9 2 2 623.97 577.76 55.70 o -8 3 2 13.54 54.51 22.99 o -7 3 2 1721.34 1737.10 103.38 o -6 3 2 45.37 48.99 7.41 o -5 3 2 1850.41 1845.50 39.30 o -4 3 2 37.74 53.68 7.00 o -3 3 2 3464.36 3293.26 64.55 o -2 3 2 416.57 439.77 12.02 o -1 3 2 4673.98 4561.12 79.24 o 0 3 2 2843.21 2857.24 45.10 o 1 3 2 4459.00 4515.39 68.68 o 2 3 2 405.37 449.42 14.26 o 3 3 2 3508.82 3388.24 73.69 o 4 3 2 45.67 55.72 6.50 o 5 3 2 1957.47 1987.61 67.89 o 6 3 2 58.67 65.02 13.86 o 7 3 2 1838.31 1960.84 72.91 o 8 3 2 7.04 18.56 10.88 o -8 4 2 101.45 89.34 28.66 o -7 4 2 116.07 106.89 12.07 o -6 4 2 106.08 118.51 16.72 o -5 4 2 1563.59 1575.97 29.19 o -4 4 2 45.92 44.77 6.69 o -3 4 2 1463.61 1538.82 39.36 o -2 4 2 825.45 855.96 20.58 o -1 4 2 3829.40 3951.56 71.81 o 0 4 2 233.57 265.35 9.94 o 1 4 2 3878.41 4016.45 62.45 o 2 4 2 846.27 861.98 20.33 o 3 4 2 1370.46 1453.34 50.77 o 4 4 2 43.79 40.00 5.79 o 5 4 2 1707.61 1848.73 65.97 o 6 4 2 116.61 123.82 20.80 o 7 4 2 73.02 85.58 18.17 o 8 4 2 96.23 125.03 15.07 o -8 5 2 67.30 83.39 16.40 o -7 5 2 1290.34 1251.08 39.56 o -6 5 2 15.08 15.73 8.49 o -5 5 2 1507.72 1430.41 35.46 o -4 5 2 269.47 276.48 12.80 o -3 5 2 3241.48 3118.76 61.78 o -2 5 2 249.61 225.05 10.31 o -1 5 2 4234.45 4126.31 73.92 o 0 5 2 795.61 818.40 20.83 o 1 5 2 3918.90 3894.59 63.56 o 2 5 2 238.58 223.79 9.08 o 3 5 2 3474.92 3490.69 63.62 o 4 5 2 244.64 238.05 11.39 o 5 5 2 1491.01 1529.95 38.66 o 6 5 2 19.33 38.72 14.58 o 7 5 2 1247.44 1319.02 59.52 o 8 5 2 66.21 64.30 25.58 o -8 6 2 898.44 901.31 44.50 o -7 6 2 29.33 29.14 12.42 o -6 6 2 642.94 650.43 25.90 o -5 6 2 212.78 208.12 15.72 o -4 6 2 2642.43 2721.78 67.03 o -3 6 2 80.83 102.69 9.39 o -2 6 2 4456.09 4499.52 85.12 o -1 6 2 137.37 137.37 9.38 o 0 6 2 360.18 348.13 13.54 o 1 6 2 149.08 152.93 9.66 o 2 6 2 4593.33 4735.84 86.49 o 3 6 2 66.18 83.47 12.52 o 4 6 2 2454.14 2586.68 53.07 o 5 6 2 242.65 270.15 15.82 o 6 6 2 653.26 664.05 40.40 o 7 6 2 17.11 21.99 19.12 o 8 6 2 898.43 857.99 71.95 o -7 7 2 211.74 233.46 40.77 o -6 7 2 157.62 174.26 12.96 o -5 7 2 143.24 163.52 12.67 o -4 7 2 218.74 212.40 15.99 o -3 7 2 195.98 200.35 12.77 o -2 7 2 378.30 367.87 15.98 o -1 7 2 1024.38 1028.67 26.84 o 0 7 2 484.92 445.64 16.93 o 1 7 2 956.11 945.24 23.04 o 2 7 2 348.75 381.80 18.04 o 3 7 2 215.78 232.73 14.15 o 4 7 2 255.30 267.01 13.42 o 5 7 2 162.24 191.27 14.52 o 6 7 2 112.20 144.61 22.08 o 7 7 2 187.64 235.80 25.75 o -7 8 2 0.85 -15.26 18.02 o -6 8 2 870.06 865.71 34.71 o -5 8 2 23.64 25.58 9.12 o -4 8 2 1285.71 1284.15 34.86 o -3 8 2 190.28 186.84 19.42 o -2 8 2 2798.62 2762.43 156.50 o -1 8 2 32.60 39.28 7.98 o 0 8 2 1268.03 1294.77 34.01 o 1 8 2 25.97 20.74 7.50 o 2 8 2 2824.77 2909.02 61.68 o 3 8 2 180.71 182.52 12.96 o 4 8 2 1165.24 1172.33 40.81 o 5 8 2 30.75 26.74 8.61 o 6 8 2 896.85 863.69 73.39 o 7 8 2 0.33 -23.31 23.31 o -6 9 2 256.37 228.24 22.08 o -5 9 2 261.35 272.34 19.80 o -4 9 2 328.69 307.03 20.25 o -3 9 2 574.93 581.13 23.85 o -2 9 2 6.21 12.28 8.35 o -1 9 2 402.38 400.27 19.65 o 0 9 2 556.46 580.50 22.83 o 1 9 2 412.85 392.83 17.78 o 2 9 2 6.55 7.27 8.41 o 3 9 2 611.32 607.20 22.06 o 4 9 2 309.46 285.92 18.14 o 5 9 2 281.28 318.89 19.34 o 6 9 2 277.31 335.48 50.23 o -6 10 2 172.74 178.01 19.26 o -5 10 2 77.98 87.26 14.41 o -4 10 2 543.85 564.75 27.43 o -3 10 2 70.78 64.55 12.02 o -2 10 2 943.64 938.57 32.34 o -1 10 2 161.31 183.06 16.74 o 0 10 2 619.67 664.44 28.06 o 1 10 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