#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219961.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_2219961_Fobs loop_ _publ_author_name 'Visser, Hendrik G.' 'Purcell, Walter' _publ_section_title ; Hexaamminecobalt(III) hexacyanidomanganate(III) ; _journal_coeditor_code PK2122 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i76 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.9630 _cell_length_b 10.9630 _cell_length_c 10.7790 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file pk2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8Ldv2_0m in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 298.69 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 35912.08 34821.17 237.21 o 0 3 0 5297.57 5781.01 62.07 o -2 4 0 929.18 849.04 16.15 o -4 5 0 6108.38 5701.07 86.10 o -1 5 0 27994.67 29320.76 301.98 o -3 6 0 3316.36 2996.96 48.92 o 0 6 0 18596.32 18827.46 471.67 o -5 7 0 4744.41 4884.61 90.63 o -2 7 0 16969.93 16901.74 217.81 o -7 8 0 6478.78 6670.68 124.54 o -4 8 0 7049.98 7401.69 87.37 o -1 8 0 21756.27 21457.03 254.99 o -6 9 0 4207.27 4460.67 71.03 o -3 9 0 7160.97 6938.88 123.99 o 0 9 0 4937.32 5115.44 129.48 o -8 10 0 1265.42 1189.38 46.68 o -5 10 0 2035.18 2002.04 51.69 o -2 10 0 6168.13 6295.93 165.28 o -10 11 0 843.76 906.27 62.24 o -7 11 0 2667.22 2721.66 68.67 o -4 11 0 1069.85 1112.72 57.41 o -1 11 0 997.54 952.27 55.89 o -9 12 0 5576.36 5980.16 109.60 o -6 12 0 3810.81 3746.38 109.41 o -3 12 0 693.37 711.83 52.89 o 0 12 0 1598.75 1521.95 83.14 o -11 13 0 1951.20 2018.39 74.55 o -8 13 0 6975.58 7002.47 145.68 o -5 13 0 2100.40 2287.88 87.62 o -2 13 0 4781.30 4747.00 132.38 o -10 14 0 4057.10 4284.46 116.07 o -7 14 0 4444.74 4750.05 130.53 o -4 14 0 1635.83 1811.57 116.70 o -1 1 1 331.88 188.45 4.55 o -3 2 1 847.77 1009.66 18.21 o 0 2 1 21.73 9.12 1.74 o -5 3 1 462.10 372.38 15.28 o -2 3 1 4837.66 5572.24 48.95 o 1 3 1 85.90 46.93 5.44 o -7 4 1 31.34 24.27 5.79 o -4 4 1 1205.12 1254.36 24.54 o -1 4 1 299.40 285.06 8.91 o 2 4 1 3435.93 3255.41 49.49 o -9 5 1 104.35 80.39 12.87 o -6 5 1 3.96 1.89 3.89 o -3 5 1 1114.28 1230.19 23.05 o 0 5 1 73.67 101.24 8.86 o 3 5 1 265.00 211.71 14.11 o -11 6 1 329.90 263.04 25.56 o -8 6 1 0.65 7.75 5.87 o -5 6 1 159.18 166.28 11.03 o -2 6 1 155.23 194.52 11.14 o 1 6 1 446.29 519.42 20.85 o 4 6 1 102.56 80.86 12.44 o -13 7 1 60.95 50.29 18.25 o -10 7 1 251.78 240.53 23.61 o -7 7 1 1417.47 1357.63 37.90 o -4 7 1 110.22 93.29 8.33 o -1 7 1 271.01 231.24 13.96 o 2 7 1 72.79 49.33 9.33 o 5 7 1 40.49 27.37 13.56 o -12 8 1 7.18 15.84 13.52 o -9 8 1 117.35 93.02 15.73 o -6 8 1 8.56 8.59 6.55 o -3 8 1 1806.80 1873.47 46.61 o 0 8 1 11.34 14.23 7.37 o 3 8 1 6.71 8.62 7.49 o 6 8 1 141.35 122.04 29.10 o -14 9 1 67.25 59.45 22.73 o -11 9 1 107.02 92.34 20.27 o -8 9 1 30.05 29.16 11.10 o -5 9 1 69.99 36.36 7.85 o -2 9 1 5.41 2.31 6.13 o 1 9 1 321.32 245.48 28.30 o 4 9 1 30.30 21.91 13.70 o -13 10 1 1.61 0.19 14.58 o -10 10 1 62.89 22.78 12.97 o -7 10 1 14.86 5.97 6.45 o -4 10 1 94.12 117.69 16.88 o -1 10 1 0.71 -6.40 9.76 o 2 10 1 3.56 17.76 12.52 o -12 11 1 18.19 14.53 15.61 o -9 11 1 2.75 4.40 7.96 o -6 11 1 170.86 175.18 19.15 o -3 11 1 73.74 89.94 19.71 o 0 11 1 61.42 50.22 19.25 o -11 12 1 16.17 25.95 16.70 o -8 12 1 318.59 374.11 33.35 o -5 12 1 176.73 133.10 23.39 o -2 12 1 158.51 176.44 28.74 o 1 12 1 48.26 74.75 23.03 o -10 13 1 0.94 -5.62 11.77 o -7 13 1 22.78 25.68 14.88 o -4 13 1 95.49 131.23 25.59 o -1 13 1 52.52 -0.72 18.70 o -9 14 1 5.25 0.59 13.76 o -6 14 1 42.70 22.85 16.89 o 0 1 2 25792.58 26070.73 219.99 o -2 2 2 10801.85 11985.24 147.44 o 1 2 2 89218.34 88120.20 658.41 o -4 3 2 16081.99 16352.96 191.97 o -1 3 2 1711.51 1904.76 23.77 o 2 3 2 31842.85 29817.04 308.29 o -6 4 2 17743.33 17791.42 353.15 o -3 4 2 141.28 180.16 8.59 o 0 4 2 16699.60 16907.62 252.34 o 3 4 2 4327.71 3799.54 52.04 o -8 5 2 10204.59 10199.52 145.15 o -5 5 2 4311.99 3956.79 56.83 o -2 5 2 1674.29 1531.03 32.74 o 1 5 2 17223.33 16837.84 386.70 o 4 5 2 72.38 89.60 9.68 o -10 6 2 3515.86 3510.23 130.71 o -7 6 2 13043.35 13086.30 201.12 o -4 6 2 9573.31 9151.86 125.74 o -1 6 2 8669.43 8659.72 115.45 o 2 6 2 1703.53 1713.97 66.54 o 5 6 2 3654.94 3806.67 83.80 o -12 7 2 5475.52 5533.75 117.33 o -9 7 2 5787.68 5755.43 118.67 o -6 7 2 7222.12 6931.27 169.99 o -3 7 2 8254.91 7798.19 94.28 o 0 7 2 12964.12 13282.53 240.18 o 3 7 2 994.98 1047.50 40.57 o 6 7 2 3278.22 3443.46 111.13 o -14 8 2 1538.65 1510.75 138.59 o -11 8 2 8598.62 8654.27 235.00 o -8 8 2 4440.88 4431.35 89.03 o -5 8 2 10518.46 10643.49 119.79 o -2 8 2 6604.33 6494.40 87.75 o 1 8 2 4181.19 4223.80 107.70 o 4 8 2 4556.78 4612.83 100.42 o -13 9 2 5992.24 5723.35 189.21 o -10 9 2 1375.37 1473.52 53.83 o -7 9 2 10552.28 10760.73 141.06 o -4 9 2 10627.26 10637.60 179.85 o -1 9 2 4039.27 3960.28 92.76 o 2 9 2 5067.49 4796.25 115.97 o 5 9 2 2245.54 2265.26 82.91 o -12 10 2 3745.36 3910.07 127.35 o -9 10 2 1665.04 1718.69 64.55 o -6 10 2 8456.85 8541.05 163.63 o -3 10 2 2979.70 3086.68 75.89 o 0 10 2 9760.28 9854.47 244.19 o 3 10 2 1985.55 2065.71 68.95 o -11 11 2 71.96 42.26 20.39 o -8 11 2 3715.03 3627.38 80.25 o -5 11 2 3749.79 3779.84 97.95 o -2 11 2 1310.80 1379.36 74.12 o 1 11 2 5026.21 5018.77 192.71 o -13 12 2 1402.95 1534.01 94.69 o -10 12 2 413.49 379.44 31.27 o -7 12 2 3141.55 3172.03 85.62 o -4 12 2 46.45 45.02 16.20 o -1 12 2 4945.46 5001.91 146.23 o -12 13 2 2757.20 2900.30 91.06 o -9 13 2 2707.43 2762.40 84.57 o -6 13 2 775.42 762.66 56.13 o -3 13 2 1013.76 1009.62 68.91 o -8 14 2 4219.34 4468.85 133.66 o -5 14 2 1808.94 2068.71 110.07 o 0 0 3 6137.89 6840.67 188.27 o 1 1 3 206.65 256.56 9.20 o -1 2 3 1036.66 1187.06 14.62 o 2 2 3 43.38 27.85 3.56 o -3 3 3 7.00 5.07 4.11 o 0 3 3 843.93 971.35 15.19 o 3 3 3 239.07 317.57 25.60 o -5 4 3 2762.98 2890.55 44.42 o -2 4 3 295.38 294.78 8.92 o 1 4 3 384.36 332.57 15.90 o 4 4 3 238.00 229.68 14.32 o -7 5 3 282.84 223.57 15.18 o -4 5 3 11.51 1.88 3.43 o -1 5 3 3945.83 4311.50 55.32 o 2 5 3 5.16 1.64 4.63 o 5 5 3 20.88 6.21 7.71 o -9 6 3 48.59 20.54 9.43 o -6 6 3 36.58 44.47 8.00 o -3 6 3 136.46 204.44 14.46 o 0 6 3 105.38 72.30 8.92 o 3 6 3 554.79 462.75 23.75 o 6 6 3 132.31 99.27 19.31 o -11 7 3 1.21 9.46 10.45 o -8 7 3 80.47 70.01 11.25 o -5 7 3 34.69 17.05 5.17 o -2 7 3 346.50 419.36 20.10 o 1 7 3 115.22 125.27 13.02 o 4 7 3 52.54 47.37 12.48 o 7 7 3 85.59 77.58 34.37 o -13 8 3 331.66 414.24 40.19 o -10 8 3 142.85 179.48 21.27 o -7 8 3 3.10 5.54 7.15 o -4 8 3 273.90 258.59 15.10 o -1 8 3 51.31 72.93 10.02 o 2 8 3 202.00 255.32 25.15 o 5 8 3 16.56 17.91 12.77 o -12 9 3 65.86 50.18 18.52 o -9 9 3 31.43 35.43 10.96 o -6 9 3 929.39 988.27 31.89 o -3 9 3 78.96 61.23 11.73 o 0 9 3 119.38 107.83 17.22 o 3 9 3 81.17 55.87 15.34 o -11 10 3 124.63 111.63 27.22 o -8 10 3 4.40 2.07 6.69 o -5 10 3 1.92 -1.96 6.79 o -2 10 3 498.14 548.45 48.69 o 1 10 3 2.44 -1.68 12.20 o -13 11 3 37.95 26.22 22.93 o -10 11 3 9.44 -0.71 10.83 o -7 11 3 22.34 15.86 10.29 o -4 11 3 52.72 13.64 12.40 o -1 11 3 27.26 15.37 14.09 o 2 11 3 33.97 9.21 13.85 o -12 12 3 1.56 -0.87 17.14 o -9 12 3 190.97 214.62 25.75 o -6 12 3 1.09 -0.94 11.53 o -3 12 3 28.73 20.86 15.89 o 0 12 3 3.27 -13.21 17.51 o -11 13 3 70.83 57.23 17.28 o -8 13 3 21.23 13.73 13.65 o -5 13 3 90.14 87.01 23.40 o -2 13 3 120.44 68.07 26.00 o -7 14 3 118.80 157.28 31.38 o -1 1 4 70.05 63.96 4.87 o -3 2 4 17829.50 18307.97 241.70 o 0 2 4 10296.06 10127.52 88.76 o -5 3 4 23106.95 23839.81 385.51 o -2 3 4 29556.10 29929.33 215.26 o 1 3 4 32622.14 32914.08 363.83 o -7 4 4 4162.74 4421.03 79.06 o -4 4 4 8904.92 8536.94 94.91 o -1 4 4 14744.59 14970.63 115.36 o 2 4 4 27201.45 28064.36 328.59 o -9 5 4 4733.07 4968.49 88.00 o -6 5 4 1498.15 1352.62 40.77 o -3 5 4 7415.58 7127.99 85.57 o 0 5 4 6171.86 6293.85 78.90 o 3 5 4 5313.07 4696.85 305.82 o -11 6 4 7897.84 7833.40 140.72 o -8 6 4 295.40 385.68 21.30 o -5 6 4 7738.37 7225.52 82.60 o -2 6 4 5554.06 5242.94 98.99 o 1 6 4 1904.01 2078.65 59.45 o 4 6 4 3349.47 3175.00 73.34 o -13 7 4 2207.56 2024.07 108.73 o -10 7 4 7321.57 7529.33 123.23 o -7 7 4 3917.63 3608.59 70.78 o -4 7 4 9087.95 8776.14 108.21 o -1 7 4 680.32 655.36 23.97 o 2 7 4 7325.18 6965.17 128.07 o 5 7 4 575.14 535.30 89.82 o -12 8 4 6787.65 6573.35 171.84 o -9 8 4 1293.75 1290.72 47.72 o -6 8 4 10931.91 10903.24 134.59 o -3 8 4 7607.71 7307.56 116.90 o 0 8 4 1747.53 1773.19 53.95 o 3 8 4 3300.03 3197.39 88.57 o 6 8 4 774.94 815.89 194.79 o -11 9 4 4261.80 4324.09 116.65 o -8 9 4 3181.04 3184.17 76.39 o -5 9 4 10413.15 10638.14 133.19 o -2 9 4 1120.73 1190.05 49.80 o 1 9 4 10032.34 9886.39 241.65 o 4 9 4 378.25 344.83 32.86 o -13 10 4 2105.62 2117.59 111.69 o -10 10 4 4366.49 4379.26 158.93 o -7 10 4 7734.98 8203.97 180.73 o -4 10 4 3294.59 3218.81 77.59 o -1 10 4 4597.82 4276.75 120.98 o 2 10 4 3575.94 3675.13 106.75 o -12 11 4 2419.26 2443.20 137.07 o -9 11 4 2491.17 2548.39 119.96 o -6 11 4 6195.49 6436.15 118.31 o -3 11 4 4143.96 4204.54 119.50 o 0 11 4 4592.79 4269.47 172.96 o -11 12 4 2860.25 2900.31 79.13 o -8 12 4 1864.95 1988.79 66.77 o -5 12 4 1982.07 2029.30 80.94 o -2 12 4 3607.33 3843.41 124.29 o -10 13 4 890.24 922.31 49.02 o -7 13 4 489.46 504.18 50.14 o -4 13 4 3064.95 3114.60 174.97 o -6 14 4 2117.62 1910.78 226.70 o 0 1 5 429.55 468.84 9.86 o -2 2 5 76.34 51.80 4.59 o 1 2 5 4488.93 4477.26 56.31 o -4 3 5 1.53 8.05 3.71 o -1 3 5 25.70 70.01 4.80 o 2 3 5 156.46 162.71 14.47 o -6 4 5 13.44 13.22 6.15 o -3 4 5 98.64 111.69 6.91 o 0 4 5 233.65 257.83 11.26 o 3 4 5 83.45 87.90 9.36 o -8 5 5 339.81 388.37 23.75 o -5 5 5 75.84 99.33 9.36 o -2 5 5 119.65 147.52 7.74 o 1 5 5 260.85 326.49 21.04 o 4 5 5 54.61 60.73 13.99 o -10 6 5 57.21 33.01 10.67 o -7 6 5 75.66 48.66 12.43 o -4 6 5 1795.65 1996.48 33.10 o -1 6 5 58.29 61.13 8.79 o 2 6 5 182.08 126.13 14.78 o 5 6 5 268.75 282.67 26.89 o -12 7 5 2.23 1.64 12.51 o -9 7 5 47.68 25.67 9.01 o -6 7 5 7.29 10.94 5.25 o -3 7 5 17.71 15.82 5.47 o 0 7 5 869.50 887.72 32.42 o 3 7 5 19.02 3.92 8.52 o 6 7 5 3.43 -10.40 15.28 o -11 8 5 69.08 54.10 16.38 o -8 8 5 0.34 4.79 8.93 o -5 8 5 68.89 66.31 8.73 o -2 8 5 162.69 211.17 20.65 o 1 8 5 0.33 5.63 8.68 o 4 8 5 58.17 16.72 12.96 o -13 9 5 34.21 26.86 19.74 o -10 9 5 1.20 5.39 10.88 o -7 9 5 253.01 325.68 26.42 o -4 9 5 2.43 3.27 8.10 o -1 9 5 126.86 127.41 19.71 o 2 9 5 29.88 8.57 11.40 o -12 10 5 107.88 117.24 28.21 o -9 10 5 227.22 203.51 25.02 o -6 10 5 19.58 4.83 8.35 o -3 10 5 98.80 71.59 21.20 o 0 10 5 157.67 117.85 24.99 o 3 10 5 201.04 168.46 27.98 o -11 11 5 0.73 -1.65 12.38 o -8 11 5 0.97 4.18 9.59 o -5 11 5 331.54 374.21 37.00 o -2 11 5 12.77 11.64 15.22 o 1 11 5 21.40 36.39 20.98 o -10 12 5 92.26 115.87 20.49 o -7 12 5 10.00 21.05 13.49 o -4 12 5 0.47 0.44 12.95 o -1 12 5 112.29 62.03 22.38 o -9 13 5 51.00 42.09 16.72 o -6 13 5 0.31 0.44 15.60 o -3 13 5 20.26 -3.18 18.69 o 0 0 6 7614.48 8250.75 134.77 o 1 1 6 3562.74 3481.12 44.58 o -1 2 6 6338.16 6085.21 70.51 o 2 2 6 3833.79 3619.35 56.91 o -3 3 6 18117.39 16879.14 183.54 o 0 3 6 8669.87 8049.19 75.07 o 3 3 6 2687.97 2876.17 74.97 o -5 4 6 12745.42 12363.36 145.71 o -2 4 6 22083.68 22269.21 216.27 o 1 4 6 3402.56 3625.36 49.58 o 4 4 6 11485.28 11479.15 163.39 o -7 5 6 1264.52 1241.74 47.27 o -4 5 6 17928.95 18800.22 198.46 o -1 5 6 15355.08 14851.17 201.54 o 2 5 6 7984.60 8404.84 118.34 o 5 5 6 6117.71 5989.51 191.93 o -9 6 6 1990.97 2004.50 63.27 o -6 6 6 1682.10 1651.59 32.00 o -3 6 6 10287.04 10957.86 125.79 o 0 6 6 1750.00 1741.73 45.90 o 3 6 6 16413.90 15911.43 198.60 o 6 6 6 1595.27 1484.30 72.57 o -11 7 6 1132.85 1133.18 51.47 o -8 7 6 1893.32 1781.68 57.13 o -5 7 6 5055.72 5384.25 69.35 o -2 7 6 1016.38 980.56 40.02 o 1 7 6 3778.52 3765.65 82.44 o 4 7 6 3295.28 3006.83 100.81 o -13 8 6 2248.34 2105.90 92.56 o -10 8 6 3781.89 3673.35 89.26 o -7 8 6 1775.85 1701.72 50.51 o -4 8 6 3944.03 4035.73 71.19 o -1 8 6 1891.30 1802.44 59.16 o 2 8 6 2665.01 2520.17 72.97 o 5 8 6 311.82 306.70 39.65 o -12 9 6 1020.25 945.25 63.99 o -9 9 6 6411.93 6400.87 132.61 o -6 9 6 4272.70 4317.52 86.70 o -3 9 6 2046.93 1998.39 69.91 o 0 9 6 2188.82 2161.58 65.27 o 3 9 6 2129.88 2069.08 99.24 o -11 10 6 4049.19 3984.30 92.76 o -8 10 6 3570.40 3739.36 78.72 o -5 10 6 2795.63 2782.15 84.47 o -2 10 6 6113.98 5937.23 129.58 o 1 10 6 976.70 905.90 96.65 o -10 11 6 6548.46 6595.43 129.28 o -7 11 6 1018.61 973.02 43.79 o -4 11 6 6644.75 6441.89 152.73 o -1 11 6 1597.26 1478.72 77.39 o -9 12 6 3438.05 3665.53 98.38 o -6 12 6 3063.21 3106.55 99.50 o -3 12 6 4324.06 4320.90 139.16 o -8 13 6 323.11 357.70 42.76 o -5 13 6 6133.94 6091.91 161.25 o -1 1 7 2.28 -0.21 3.54 o -3 2 7 34.37 41.93 7.04 o 0 2 7 18.81 18.38 3.97 o -5 3 7 136.36 105.57 18.84 o -2 3 7 2754.63 2563.04 44.89 o 1 3 7 94.67 97.91 9.72 o -7 4 7 1.86 5.75 5.64 o -4 4 7 0.42 1.47 3.25 o -1 4 7 20.28 39.13 5.54 o 2 4 7 811.49 835.41 30.32 o -9 5 7 3.04 4.09 9.28 o -6 5 7 4.09 1.35 4.01 o -3 5 7 43.12 23.82 5.21 o 0 5 7 113.69 166.53 11.34 o 3 5 7 4.81 6.51 6.96 o -11 6 7 42.54 27.62 15.21 o -8 6 7 36.02 41.54 13.66 o -5 6 7 64.35 69.49 8.04 o -2 6 7 44.05 38.63 7.76 o 1 6 7 48.62 53.79 12.12 o 4 6 7 18.42 5.30 11.22 o -10 7 7 136.98 154.31 21.14 o -7 7 7 438.73 457.86 28.41 o -4 7 7 31.69 21.72 6.45 o -1 7 7 90.99 62.84 17.44 o 2 7 7 344.23 374.63 33.48 o 5 7 7 74.97 56.09 22.23 o -12 8 7 41.36 30.19 16.31 o -9 8 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