#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223418.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_2223418_Fobs loop_ _publ_author_name 'Surdykowski, Andrzej' '\/Leczkowska, Anna' 'Dobrza\'nska, Liliana' 'Sz\/lyk, Edward' _publ_section_title ; Hexakis(1H-imidazole-\kN^3^)cobalt(III) tris(hexafluoridophosphate) hexahydrate ; _journal_coeditor_code HG2572 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1256 _journal_page_last m1257 _journal_volume 65 _journal_year 2009 _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 20.9911 _cell_length_b 20.9911 _cell_length_c 7.0156 _exptl_crystal_F_000 1530.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file hg2572Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.62 _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 -2 4 0 69659.62 72568.36 1076.12 o -4 5 0 16437.75 17460.84 413.18 o -1 5 0 3857.14 4076.09 101.51 o 0 6 0 24853.88 24396.95 305.96 o -2 7 0 23137.76 24079.85 299.22 o -7 8 0 221.11 119.34 10.90 o -4 8 0 1639.09 1307.12 40.47 o -6 9 0 23855.56 24444.74 763.35 o -3 9 0 881.33 1042.29 21.17 o 0 9 0 1047.28 797.65 14.71 o -8 10 0 27875.78 29134.67 486.87 o -5 10 0 2721.01 2777.02 36.86 o -2 10 0 5895.67 5080.43 80.98 o -10 11 0 10.46 22.23 4.91 o -7 11 0 974.28 972.73 23.27 o -4 11 0 22280.53 22855.06 285.95 o -1 11 0 17574.92 18052.96 228.36 o -9 12 0 6.15 9.28 6.27 o -6 12 0 2989.96 2960.14 40.06 o -3 12 0 2032.71 1914.44 30.55 o 0 12 0 9108.56 8673.41 123.77 o -11 13 0 15.14 14.95 5.85 o -8 13 0 57995.73 63142.38 781.74 o -5 13 0 1532.78 1704.55 29.55 o -2 13 0 6741.03 7152.86 103.89 o -13 14 0 60.85 97.12 8.93 o -10 14 0 4830.30 4465.96 62.89 o -7 14 0 30.14 46.24 6.96 o -4 14 0 20879.04 20773.08 473.40 o -1 14 0 183.07 188.34 9.85 o -12 15 0 4594.18 4688.11 106.75 o -9 15 0 142.09 128.93 7.92 o -6 15 0 14837.96 15188.44 210.23 o -3 15 0 953.79 1046.62 24.95 o 0 15 0 232.40 203.99 10.70 o -14 16 0 21990.85 22227.92 430.64 o -11 16 0 129.61 201.54 20.45 o -8 16 0 37565.35 39299.08 565.46 o -5 16 0 163.50 128.38 9.02 o -2 16 0 8464.53 8476.77 124.28 o -16 17 0 1121.18 1143.68 29.73 o -13 17 0 127.30 74.96 10.07 o -10 17 0 1506.05 1565.84 47.96 o -7 17 0 8.04 12.28 5.23 o -4 17 0 3378.43 3339.14 79.69 o -1 17 0 1124.87 1116.64 27.22 o -15 18 0 1033.79 1048.54 32.41 o -12 18 0 2349.06 2437.80 66.03 o -9 18 0 755.04 753.45 27.16 o -6 18 0 13528.03 13648.93 192.86 o -3 18 0 6595.04 6787.21 139.09 o 0 18 0 548.41 556.73 24.17 o -17 19 0 1274.28 1195.62 37.24 o -14 19 0 369.07 310.07 27.08 o -11 19 0 716.80 656.38 34.56 o -8 19 0 6.74 19.78 6.97 o -5 19 0 3094.06 2924.82 52.75 o -2 19 0 785.55 791.23 25.53 o -19 20 0 1338.48 1292.72 40.69 o -16 20 0 6624.99 6393.58 139.55 o -13 20 0 202.44 200.58 23.57 o -10 20 0 3143.88 3338.73 85.25 o -7 20 0 3454.96 3734.61 70.27 o -4 20 0 2713.88 2841.89 53.19 o -1 20 0 667.51 572.05 26.02 o -18 21 0 140.42 157.39 33.34 o -15 21 0 6684.72 6561.37 187.64 o -12 21 0 429.00 351.94 38.76 o -9 21 0 30.38 27.47 10.86 o -6 21 0 1004.14 992.24 29.38 o -3 21 0 13.32 19.50 13.86 o 0 21 0 3164.18 3148.73 75.49 o -20 22 0 2543.78 2811.28 101.02 o -17 22 0 3775.37 3718.67 122.32 o -14 22 0 6137.41 6166.68 148.02 o -11 22 0 71.92 65.91 13.90 o -8 22 0 2632.13 2699.80 63.95 o -5 22 0 147.82 111.46 12.30 o -2 22 0 3234.99 3658.08 84.05 o -22 23 0 343.77 392.37 38.00 o -19 23 0 2288.03 2335.95 112.16 o -16 23 0 6047.74 6309.80 147.69 o -13 23 0 4.90 10.90 10.19 o -10 23 0 214.30 240.93 21.76 o -7 23 0 1433.35 1475.62 51.42 o -4 23 0 174.10 169.32 19.65 o -1 23 0 1363.75 1318.84 44.22 o -21 24 0 86.74 120.56 23.03 o -18 24 0 4225.78 4277.13 139.53 o -15 24 0 91.69 117.44 18.01 o -12 24 0 6383.29 6184.95 145.57 o -9 24 0 2628.81 2562.30 77.35 o -6 24 0 4197.08 4419.68 111.88 o -3 24 0 210.77 175.89 26.08 o -23 25 0 123.15 220.96 44.06 o -20 25 0 915.47 921.87 42.51 o -17 25 0 13.42 9.69 12.19 o -14 25 0 455.49 358.75 27.76 o -11 25 0 246.70 278.60 24.61 o -8 25 0 404.30 451.17 29.51 o -5 25 0 75.23 93.30 18.46 o -2 25 0 726.50 706.70 69.52 o -19 26 0 1685.13 1811.38 116.94 o -16 26 0 1475.20 1550.56 57.65 o -13 26 0 228.46 246.55 25.16 o -10 26 0 4041.33 4124.02 120.85 o -7 26 0 100.22 92.77 21.17 o -15 27 0 207.26 174.96 38.77 o -12 27 0 382.22 478.70 38.01 o -9 27 0 726.17 838.50 69.39 o -1 1 1 43916.11 48835.66 1205.15 o -3 2 1 42633.05 45156.33 664.26 o 0 2 1 10752.86 11887.64 154.63 o -5 3 1 21779.34 22568.28 279.28 o -2 3 1 8247.24 9073.60 139.53 o 1 3 1 86733.59 90132.05 1050.37 o -7 4 1 120.03 155.39 9.03 o -4 4 1 86359.07 90011.84 1094.57 o -1 4 1 30633.65 32745.49 491.94 o 2 4 1 4007.91 3666.37 57.91 o -6 5 1 1421.67 1281.40 18.41 o -3 5 1 8666.56 9081.45 125.28 o 0 5 1 119450.97 126766.15 1857.59 o 3 5 1 1412.76 1545.95 25.41 o -11 6 1 20020.17 20603.75 304.89 o -8 6 1 7249.14 7855.38 101.74 o -5 6 1 738.42 657.95 11.20 o -2 6 1 4978.33 4804.49 77.48 o 1 6 1 11750.01 11959.01 149.99 o 4 6 1 8071.17 9142.17 110.03 o -13 7 1 57.87 21.01 4.15 o -10 7 1 10901.36 13095.56 166.93 o -7 7 1 3574.50 3643.93 59.58 o -4 7 1 3706.68 4715.11 63.20 o -1 7 1 100.70 64.28 5.72 o 2 7 1 19118.78 18752.85 218.95 o 5 7 1 1254.03 1040.71 17.64 o -15 8 1 6807.12 6413.16 93.02 o -12 8 1 9133.29 10424.96 135.56 o -9 8 1 837.36 630.52 13.59 o -6 8 1 8331.34 8855.26 106.28 o -3 8 1 77728.99 81083.69 1322.83 o 0 8 1 29643.49 33625.84 555.74 o 3 8 1 3925.50 3899.68 50.41 o 6 8 1 597.42 654.81 16.91 o -17 9 1 1482.04 1359.59 28.81 o -14 9 1 10625.37 10979.16 204.38 o -11 9 1 40.73 31.23 4.44 o -8 9 1 4419.10 5241.09 59.72 o -5 9 1 1985.14 1842.67 28.15 o -2 9 1 3131.17 2818.51 48.92 o 1 9 1 267.96 317.29 9.99 o 4 9 1 24386.25 25789.87 319.95 o 7 9 1 5817.80 5663.08 85.85 o -19 10 1 1274.59 1260.17 31.57 o -16 10 1 4672.92 4573.48 66.41 o -13 10 1 37288.95 40480.09 503.47 o -10 10 1 2161.65 2330.02 48.19 o -7 10 1 1814.42 1450.40 28.00 o -4 10 1 8522.95 9046.44 109.23 o -1 10 1 25161.24 24791.06 368.41 o 2 10 1 1066.05 967.98 20.40 o 5 10 1 851.32 803.43 21.84 o 8 10 1 20.02 14.09 6.17 o -21 11 1 10146.16 10027.28 187.74 o -18 11 1 15.22 29.40 7.05 o -15 11 1 13630.54 13739.33 178.32 o -12 11 1 9837.27 10487.89 137.08 o -9 11 1 2981.11 2680.46 33.41 o -6 11 1 1347.38 1744.84 29.69 o -3 11 1 5044.74 5210.94 96.11 o 0 11 1 7688.82 7190.21 129.13 o 3 11 1 1893.59 1836.59 33.66 o 6 11 1 30.14 25.48 9.33 o 9 11 1 7363.39 7115.99 168.05 o -23 12 1 2825.37 2899.75 80.58 o -20 12 1 1168.63 1187.27 40.59 o -17 12 1 955.36 881.60 23.42 o -14 12 1 4973.89 5007.79 82.48 o -11 12 1 2861.55 2473.24 34.25 o -8 12 1 11531.59 12845.34 165.31 o -5 12 1 55454.03 57388.54 770.63 o -2 12 1 11871.93 12653.84 194.45 o 1 12 1 784.83 684.44 21.92 o 4 12 1 3224.60 3060.14 69.85 o 7 12 1 3514.83 3263.21 71.54 o 10 12 1 530.05 482.76 28.01 o -25 13 1 2201.22 2291.77 71.22 o -22 13 1 3950.04 3950.47 84.39 o -19 13 1 5030.85 4996.19 129.01 o -16 13 1 8183.35 8114.51 190.90 o -13 13 1 10647.92 11201.14 196.56 o -10 13 1 1266.58 1090.54 24.14 o -7 13 1 11932.25 13486.10 204.16 o -4 13 1 3060.75 3170.60 51.65 o -1 13 1 599.92 403.19 14.78 o 2 13 1 6260.80 6088.12 115.82 o 5 13 1 806.20 758.69 46.57 o 8 13 1 610.36 597.48 37.97 o 11 13 1 1558.44 1534.95 55.79 o -27 14 1 912.64 1154.70 80.24 o -24 14 1 12.30 25.67 10.25 o -21 14 1 1342.64 1379.02 35.63 o -18 14 1 3907.95 3929.15 80.75 o -15 14 1 419.24 386.17 15.01 o -12 14 1 6265.93 6706.53 82.06 o -9 14 1 22788.06 23685.46 320.86 o -6 14 1 28.57 50.11 10.27 o -3 14 1 11764.58 11256.01 174.80 o 0 14 1 411.62 375.16 16.93 o 3 14 1 173.34 156.34 15.51 o 6 14 1 746.59 635.30 30.28 o 9 14 1 4369.02 4300.57 125.90 o 12 14 1 278.44 304.74 26.44 o -26 15 1 2370.10 2498.01 130.90 o -23 15 1 6809.24 6470.95 148.49 o -20 15 1 386.67 325.63 16.55 o -17 15 1 2058.72 1866.30 41.60 o -14 15 1 16468.95 16437.72 402.33 o -11 15 1 7532.60 8033.88 118.30 o -8 15 1 5757.58 6292.57 103.75 o -5 15 1 3986.42 3584.67 110.67 o -2 15 1 16218.39 16357.32 226.92 o 1 15 1 290.47 252.75 16.16 o 4 15 1 1555.83 1414.21 40.62 o 7 15 1 3851.81 3827.17 98.41 o 10 15 1 417.33 534.10 31.84 o -25 16 1 454.42 431.15 28.71 o -22 16 1 15.06 25.04 9.62 o -19 16 1 1971.75 2002.94 50.27 o -16 16 1 1097.55 1017.75 28.21 o -13 16 1 8314.56 8429.23 151.03 o -10 16 1 1664.48 1815.82 44.05 o -7 16 1 14905.59 15760.81 241.83 o -4 16 1 152.49 230.47 11.49 o -1 16 1 10966.56 11024.95 158.59 o 2 16 1 556.65 550.46 23.89 o 5 16 1 4674.51 4680.06 119.97 o 8 16 1 5.08 11.84 11.02 o 11 16 1 22.66 25.46 23.65 o -27 17 1 98.26 147.44 36.96 o -24 17 1 43.76 51.76 12.20 o -21 17 1 247.74 283.64 18.92 o -18 17 1 15604.39 15782.33 247.04 o -15 17 1 48.94 55.91 9.79 o -12 17 1 14788.65 15261.98 305.29 o -9 17 1 9012.54 9285.43 148.90 o -6 17 1 812.00 841.70 27.54 o -3 17 1 4774.52 4653.37 75.09 o 0 17 1 1629.64 1496.87 35.87 o 3 17 1 2789.57 2644.80 74.71 o 6 17 1 672.70 704.94 35.11 o 9 17 1 3179.28 3120.01 126.62 o -26 18 1 1007.73 1073.18 45.61 o -23 18 1 9.59 15.58 9.36 o -20 18 1 56.93 22.99 9.08 o -17 18 1 686.57 746.78 28.22 o -14 18 1 208.49 244.73 19.55 o -11 18 1 12232.09 12239.05 250.30 o -8 18 1 1061.55 919.82 25.69 o -5 18 1 42.59 56.37 7.87 o -2 18 1 341.67 334.24 14.81 o 1 18 1 228.47 223.44 14.84 o 4 18 1 207.43 236.07 22.10 o 7 18 1 749.82 723.53 52.86 o -25 19 1 890.09 859.95 39.77 o -22 19 1 319.99 341.68 30.66 o -19 19 1 1759.99 1629.57 53.19 o -16 19 1 6539.03 6651.88 183.18 o -13 19 1 1643.99 1545.23 49.94 o -10 19 1 474.66 428.62 24.26 o -7 19 1 14711.58 14829.22 334.38 o -4 19 1 3868.06 3899.39 66.56 o -1 19 1 77.74 72.42 10.34 o 2 19 1 6561.87 6484.20 130.70 o 5 19 1 1803.28 1527.17 55.78 o -24 20 1 109.02 138.95 22.67 o -21 20 1 1576.65 1720.80 52.80 o -18 20 1 1466.15 1337.95 47.59 o -15 20 1 2072.78 2193.56 64.72 o -12 20 1 8207.52 8418.10 237.25 o -9 20 1 96.00 111.35 15.12 o -6 20 1 110.85 121.99 10.65 o -3 20 1 131.91 138.83 16.80 o 0 20 1 15.12 14.59 10.60 o 3 20 1 1379.65 1397.01 51.87 o -26 21 1 1926.45 2006.76 84.66 o -23 21 1 549.55 543.94 31.63 o -20 21 1 3305.17 3386.66 91.17 o -17 21 1 339.63 320.59 24.29 o -14 21 1 7687.13 7710.69 194.89 o -11 21 1 714.68 720.89 33.02 o -8 21 1 2960.63 3050.03 81.06 o -5 21 1 3299.92 3487.82 62.69 o -2 21 1 1745.95 1715.01 42.89 o 1 21 1 397.86 361.79 23.22 o 4 21 1 1099.26 1270.22 94.46 o -25 22 1 3418.13 3338.88 171.86 o -22 22 1 390.48 376.36 27.28 o -19 22 1 458.09 563.11 31.13 o -16 22 1 289.53 261.82 22.43 o -13 22 1 91.61 45.82 13.04 o -10 22 1 4696.25 4691.65 138.80 o -7 22 1 5.98 4.30 10.11 o -4 22 1 2261.48 2319.69 53.10 o -1 22 1 2216.80 2161.98 59.13 o 2 22 1 27.33 16.26 34.24 o -21 23 1 2732.31 2767.49 81.51 o -18 23 1 3156.38 3116.39 87.48 o -15 23 1 1035.96 919.34 40.27 o -12 23 1 1778.20 1847.20 60.48 o -9 23 1 4496.30 4758.55 137.04 o -6 23 1 3691.39 3986.68 87.35 o -3 23 1 1197.59 1423.54 53.81 o 0 23 1 1678.94 1872.40 81.87 o -20 24 1 1032.03 1069.13 45.92 o -17 24 1 3331.45 3680.31 99.68 o -14 24 1 181.39 163.03 20.49 o -11 24 1 1501.83 1565.00 55.32 o -8 24 1 19.80 2.63 12.08 o -5 24 1 2590.09 2618.96 65.80 o -2 24 1 1849.13 1805.32 64.19 o -22 25 1 741.13 1017.60 81.28 o -19 25 1 1087.79 1111.40 47.81 o -16 25 1 255.91 219.86 40.22 o -13 25 1 3238.50 3206.00 90.51 o -10 25 1 764.80 747.01 37.59 o -7 25 1 4826.56 5134.13 157.15 o -4 25 1 508.19 541.64 41.37 o -18 26 1 137.76 110.35 31.40 o -15 26 1 2580.24 2820.96 84.64 o -12 26 1 2102.73 1971.45 66.57 o -9 26 1 3999.96 4190.20 110.57 o -14 27 1 295.88 251.72 43.03 o -11 27 1 2372.87 2309.55 88.00 o 0 1 2 31075.13 33310.39 591.46 o -2 2 2 29443.28 30167.25 1118.84 o 1 2 2 165.79 168.76 11.63 o -4 3 2 20329.51 21487.08 324.00 o -1 3 2 9.27 -4.12 30.61 o 2 3 2 76650.14 82632.00 1118.35 o -3 4 2 16545.98 17469.72 344.21 o 0 4 2 9596.26 9094.04 154.22 o 3 4 2 21171.07 22133.61 280.36 o -8 5 2 32057.72 34298.29 424.68 o -5 5 2 4205.40 4789.45 100.88 o -2 5 2 12804.57 13104.88 280.76 o 1 5 2 39315.71 41755.67 810.17 o 4 5 2 315.50 224.44 7.85 o -10 6 2 3277.81 3464.77 49.71 o -7 6 2 9250.06 9131.99 117.71 o -4 6 2 8059.54 7658.88 133.38 o -1 6 2 25.40 -2.63 4.64 o 2 6 2 35404.27 36837.11 425.74 o 5 6 2 2742.25 2707.03 40.52 o -12 7 2 9070.05 9282.49 122.22 o -9 7 2 4242.96 4697.63 64.69 o -6 7 2 7724.48 9047.18 114.24 o 0 7 2 6193.12 6534.81 114.39 o 3 7 2 5747.92 5423.97 78.52 o 6 7 2 680.15 620.72 16.26 o -14 8 2 12995.05 13325.50 172.92 o -11 8 2 9828.99 10319.60 134.32 o -8 8 2 3888.13 3449.65 57.73 o -5 8 2 8778.79 9187.04 158.81 o -2 8 2 36304.45 36303.91 961.59 o 1 8 2 125.22 126.12 6.71 o 4 8 2 316.35 173.41 7.46 o 7 8 2 962.95 905.75 21.64 o -16 9 2 797.67 734.97 19.55 o -13 9 2 148.08 134.84 7.41 o -10 9 2 2769.94 2724.88 37.79 o -7 9 2 3444.78 3920.25 50.46 o -4 9 2 1247.80 1206.66 27.56 o -1 9 2 28544.51 31693.63 605.53 o 2 9 2 5020.39 5067.05 74.98 o 5 9 2 2367.97 2095.30 37.69 o 8 9 2 1095.32 1053.90 24.77 o -18 10 2 13298.46 13314.16 188.60 o -15 10 2 642.59 602.04 15.68 o -12 10 2 5323.53 4914.29 69.13 o -9 10 2 190.63 295.39 8.61 o -6 10 2 17545.23 17546.93 223.00 o -3 10 2 181.56 191.24 13.07 o 0 10 2 53397.32 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