#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012544.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_2012544_Fobs loop_ _publ_author_name 'Otieno, Tom' 'Blanton, Jaime R.' 'Hatfield, M. Jason' 'Asher, Sherry L.' 'Parkin, Sean' _publ_section_title ; A copper(II)--pyrazole complex cation with f̱ \/overline 3 imposed symmetry ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m182 _journal_page_last m185 _journal_volume 58 _journal_year 2002 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.1780 _cell_length_b 10.1780 _cell_length_c 8.0980 _exptl_crystal_F_000 419.00 _reflns_d_resolution_high .7717 _[local]_cod_data_source_file bj1038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k01128 in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.19 _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, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 0 1 0 42.29 77.29 1.25 o -1 2 0 7238.13 7017.83 79.14 o 0 2 0 2344.56 2304.74 26.39 o -2 3 0 139.24 166.49 2.19 o -1 3 0 599.12 585.18 7.02 o 0 3 0 2842.68 2609.44 29.55 o -3 4 0 471.56 531.49 6.34 o -2 4 0 1734.48 1849.61 19.48 o -1 4 0 7.53 13.61 1.83 o 0 4 0 13.90 5.50 .74 o -4 5 0 1473.06 1388.65 15.92 o -3 5 0 2.32 4.00 .44 o -2 5 0 215.82 262.04 4.81 o -1 5 0 3305.82 3285.81 36.41 o 0 5 0 2.30 .70 1.23 o -5 6 0 8.38 6.25 1.45 o -4 6 0 56.97 62.14 2.09 o -3 6 0 2694.90 2770.73 30.53 o -2 6 0 185.40 246.53 5.53 o -1 6 0 191.84 192.34 5.86 o 0 6 0 3467.57 3373.16 61.00 o -6 7 0 12.98 12.00 2.93 o -5 7 0 1650.68 1789.03 28.22 o -4 7 0 157.00 177.68 6.28 o -3 7 0 345.14 389.35 7.70 o -2 7 0 4003.05 3994.74 63.22 o -1 7 0 634.40 653.03 11.04 o 0 7 0 257.68 234.84 7.09 o -7 8 0 2168.84 2309.51 34.84 o -6 8 0 32.81 28.86 2.69 o -5 8 0 1.15 4.00 2.03 o -4 8 0 2501.33 2678.17 35.28 o -3 8 0 17.73 11.99 1.73 o -2 8 0 419.00 418.92 16.95 o -1 8 0 3199.17 3345.16 48.29 o 0 8 0 173.55 169.73 9.65 o -8 9 0 4.48 5.20 3.17 o -7 9 0 95.15 79.81 3.68 o -6 9 0 692.41 743.31 15.47 o -5 9 0 .78 5.64 2.98 o -4 9 0 22.81 27.65 7.40 o -3 9 0 1269.34 1310.14 23.61 o -2 9 0 17.91 12.36 3.24 o -1 9 0 16.86 17.69 4.32 o 0 9 0 664.55 622.55 16.41 o -9 10 0 1.37 -4.72 4.72 o -8 10 0 473.46 479.99 13.54 o -7 10 0 17.31 10.32 2.90 o -6 10 0 .39 .82 3.29 o -5 10 0 514.62 557.22 19.06 o -4 10 0 59.32 63.81 10.98 o -3 10 0 4.18 .43 4.11 o -2 10 0 1501.80 1597.28 44.14 o -1 10 0 13.21 10.92 3.20 o 0 10 0 19.94 12.45 3.82 o -10 11 0 353.55 349.35 13.03 o -9 11 0 2.62 2.20 5.35 o -8 11 0 26.86 28.02 6.20 o -7 11 0 405.07 418.76 12.58 o -6 11 0 108.08 81.76 5.19 o -5 11 0 .55 .32 6.13 o -4 11 0 341.08 343.75 14.05 o -3 11 0 37.68 31.61 9.37 o -2 11 0 11.59 8.10 5.31 o -1 11 0 317.63 305.58 14.48 o 0 11 0 42.05 40.16 7.95 o -10 12 0 5.13 10.78 7.32 o -9 12 0 322.61 306.77 14.45 o -8 12 0 8.31 12.38 6.33 o -7 12 0 6.77 .05 4.27 o -6 12 0 449.17 464.26 19.44 o -5 12 0 25.67 21.24 5.58 o -4 12 0 .38 1.64 5.60 o -3 12 0 216.29 192.84 15.27 o -2 12 0 .31 3.68 6.71 o -8 13 0 450.52 453.34 29.80 o -7 13 0 .06 16.98 8.08 o -6 13 0 .03 7.59 9.04 o -5 13 0 160.59 138.44 13.25 o 0 0 1 16178.49 15739.59 308.01 o -1 1 1 2038.61 1713.47 16.81 o 0 1 1 2828.47 2830.84 27.44 o 1 1 1 11050.43 11042.25 104.79 o -3 2 1 247.23 241.91 3.05 o -2 2 1 12903.15 13653.91 257.06 o -1 2 1 3249.76 3022.83 33.48 o 0 2 1 8304.46 8463.54 78.59 o 1 2 1 6.01 8.20 .87 o 2 2 1 208.62 223.08 4.32 o -5 3 1 142.39 163.36 4.29 o -4 3 1 199.95 217.97 3.28 o -3 3 1 7730.34 7375.41 77.85 o -2 3 1 1215.62 1005.24 11.65 o -1 3 1 410.31 382.09 4.72 o 0 3 1 828.26 780.91 7.53 o 1 3 1 744.98 754.78 7.91 o 2 3 1 663.04 730.83 8.58 o 3 3 1 955.98 948.81 18.50 o -7 4 1 153.27 137.39 3.44 o -6 4 1 1292.63 1416.70 19.86 o -5 4 1 1754.53 1664.28 18.91 o -4 4 1 7.83 30.17 2.41 o -3 4 1 4153.90 4477.58 47.63 o -2 4 1 3312.18 3025.71 48.05 o -1 4 1 285.00 227.61 2.89 o 0 4 1 229.68 215.27 3.21 o 1 4 1 523.57 547.44 6.31 o 2 4 1 783.74 775.92 10.89 o 3 4 1 620.83 644.82 9.29 o 4 4 1 887.30 888.10 12.59 o -9 5 1 152.68 150.25 7.08 o -8 5 1 718.30 760.12 11.52 o -7 5 1 2410.59 2475.33 37.87 o -6 5 1 1105.85 1032.97 15.28 o -5 5 1 793.38 790.20 10.63 o -4 5 1 2806.91 2748.64 32.95 o -3 5 1 1186.31 1071.26 11.68 o -2 5 1 1074.21 1056.67 12.68 o -1 5 1 783.63 737.69 8.49 o 0 5 1 807.85 810.41 14.19 o 1 5 1 944.98 1046.66 16.62 o 2 5 1 2415.85 2573.53 38.85 o 3 5 1 266.33 268.54 4.90 o 4 5 1 214.10 216.10 5.28 o 5 5 1 778.81 818.51 23.46 o -11 6 1 7.89 12.42 4.91 o -10 6 1 598.59 600.99 12.99 o -9 6 1 963.53 1008.13 18.73 o -8 6 1 1429.85 1429.65 20.93 o -7 6 1 360.64 358.94 6.97 o -6 6 1 1324.19 1226.51 22.72 o -5 6 1 1894.74 1958.20 34.95 o -4 6 1 743.36 755.25 12.13 o -3 6 1 3074.05 3082.74 57.96 o -2 6 1 1102.35 1004.12 14.24 o -1 6 1 506.87 460.88 7.43 o 0 6 1 1682.52 1696.14 27.09 o 1 6 1 251.99 234.05 5.80 o 2 6 1 717.27 718.86 16.56 o 3 6 1 291.93 317.73 7.23 o 4 6 1 303.05 324.83 11.15 o 5 6 1 394.45 387.43 13.39 o 6 6 1 342.01 335.26 16.54 o -13 7 1 .95 7.38 7.66 o -12 7 1 33.36 20.26 12.59 o -11 7 1 153.39 147.16 7.56 o -10 7 1 106.54 104.51 8.14 o -9 7 1 153.53 141.38 5.20 o -8 7 1 959.79 979.70 16.89 o -7 7 1 441.78 390.79 8.72 o -6 7 1 893.83 913.91 21.90 o -5 7 1 537.71 520.56 17.16 o -4 7 1 72.42 57.52 3.07 o -3 7 1 1757.70 1875.12 33.63 o -2 7 1 2762.30 2810.18 44.84 o -1 7 1 859.18 819.38 14.61 o 0 7 1 619.46 658.77 10.24 o 1 7 1 942.11 932.10 14.40 o 2 7 1 497.99 518.39 19.04 o 3 7 1 224.07 212.44 6.43 o 4 7 1 448.57 482.33 15.82 o 5 7 1 33.06 36.07 6.09 o 6 7 1 174.65 168.87 13.82 o -13 8 1 67.33 70.49 13.56 o -12 8 1 11.28 3.13 5.84 o -11 8 1 118.18 109.49 8.74 o -10 8 1 660.04 670.81 22.83 o -9 8 1 245.12 238.15 9.99 o -8 8 1 429.78 416.95 10.44 o -7 8 1 1312.26 1407.09 28.44 o -6 8 1 22.71 23.99 2.61 o -5 8 1 435.13 474.12 8.71 o -4 8 1 1116.80 1187.12 20.58 o -3 8 1 232.62 233.24 10.73 o -2 8 1 872.72 912.65 14.02 o -1 8 1 1539.80 1669.32 23.40 o 0 8 1 326.61 326.40 9.53 o 1 8 1 333.76 333.44 7.85 o 2 8 1 183.95 179.28 11.28 o 3 8 1 94.18 77.11 5.25 o 4 8 1 43.07 34.86 5.68 o 5 8 1 161.51 138.15 22.43 o -12 9 1 115.88 102.54 10.06 o -11 9 1 2.30 9.49 6.94 o -10 9 1 311.91 307.11 9.95 o -9 9 1 438.25 440.09 22.48 o -8 9 1 151.40 133.81 6.27 o -7 9 1 82.59 78.70 3.97 o -6 9 1 430.36 421.79 10.20 o -5 9 1 150.05 135.22 6.57 o -4 9 1 102.82 98.36 12.94 o -3 9 1 685.47 723.30 15.36 o -2 9 1 425.78 427.68 10.41 o -1 9 1 249.80 259.09 7.08 o 0 9 1 684.41 664.62 14.28 o 1 9 1 10.74 4.35 3.91 o 2 9 1 74.53 58.85 6.81 o 3 9 1 74.08 78.70 11.18 o -12 10 1 115.03 90.99 11.41 o -11 10 1 196.55 200.50 10.77 o -10 10 1 119.48 124.66 7.09 o -9 10 1 259.23 230.44 12.68 o -8 10 1 249.46 242.36 7.61 o -7 10 1 3.71 1.94 2.90 o -6 10 1 322.07 350.19 14.22 o -5 10 1 130.22 122.57 6.57 o -4 10 1 367.56 375.90 10.86 o -3 10 1 201.08 173.34 7.87 o -2 10 1 435.17 425.40 12.81 o -1 10 1 19.88 20.43 5.19 o 0 10 1 198.78 190.07 8.47 o 1 10 1 233.80 218.96 10.16 o 2 10 1 3.22 .15 5.80 o -11 11 1 110.63 115.92 24.79 o -10 11 1 209.86 208.26 10.97 o -9 11 1 5.72 9.50 4.71 o -8 11 1 114.24 103.56 6.00 o -7 11 1 235.83 227.78 13.29 o -6 11 1 15.09 11.99 3.90 o -5 11 1 38.00 38.57 5.46 o -4 11 1 310.52 289.04 13.82 o -3 11 1 52.89 49.33 8.18 o -2 11 1 213.59 193.63 11.02 o -1 11 1 206.38 192.80 11.33 o 0 11 1 2.19 -2.95 6.71 o -10 12 1 106.01 109.60 9.91 o -9 12 1 265.53 252.12 13.99 o -8 12 1 7.10 8.23 5.05 o -7 12 1 175.93 141.22 9.12 o -6 12 1 150.12 136.79 11.48 o -5 12 1 33.77 45.90 6.44 o -4 12 1 193.03 172.36 12.54 o -3 12 1 127.59 105.78 13.26 o -2 12 1 12.71 21.03 7.94 o -8 13 1 370.74 387.33 26.44 o -7 13 1 88.30 108.41 10.02 o -6 13 1 90.11 83.67 9.33 o -5 13 1 215.30 214.13 17.87 o 0 0 2 3393.18 3645.42 59.54 o -1 1 2 2204.46 2111.20 20.22 o 0 1 2 4647.74 4566.51 41.72 o 1 1 2 3371.97 3477.76 30.63 o -3 2 2 2647.99 3060.88 26.87 o -2 2 2 6520.09 6357.89 64.18 o -1 2 2 3.05 6.62 .97 o 0 2 2 24.67 54.67 1.39 o 1 2 2 1975.37 1948.76 17.47 o 2 2 2 469.47 458.10 4.55 o -5 3 2 222.93 218.03 3.49 o -4 3 2 3770.63 3792.59 38.42 o -3 3 2 1320.38 1406.55 14.82 o -2 3 2 3636.68 3232.25 35.31 o -1 3 2 5465.31 5295.99 53.79 o 0 3 2 41.63 68.18 2.61 o 1 3 2 84.75 92.12 4.34 o 2 3 2 541.75 584.33 10.80 o 3 3 2 242.37 244.00 4.11 o -7 4 2 39.53 27.31 2.36 o -6 4 2 297.29 275.09 4.74 o -5 4 2 .35 3.21 3.28 o -4 4 2 6.10 17.61 1.98 o -3 4 2 12589.93 12897.10 146.43 o -2 4 2 235.04 200.68 4.92 o -1 4 2 1037.41 920.00 9.68 o 0 4 2 611.98 544.93 5.80 o 1 4 2 408.40 398.32 4.72 o 2 4 2 382.62 404.30 6.44 o 3 4 2 1784.03 1840.44 30.65 o 4 4 2 28.47 25.03 2.87 o -9 5 2 58.55 57.08 3.41 o -8 5 2 2000.11 2060.08 29.48 o -7 5 2 205.16 189.41 4.41 o -6 5 2 70.04 47.37 2.95 o -5 5 2 6090.64 6286.19 93.88 o -4 5 2 51.01 45.72 1.66 o -3 5 2 1405.30 1213.19 13.38 o -2 5 2 7739.90 7634.00 80.35 o -1 5 2 14.54 19.38 1.89 o 0 5 2 82.86 76.30 2.46 o 1 5 2 1076.75 1086.62 15.64 o 2 5 2 19.02 13.52 1.80 o 3 5 2 465.07 457.65 7.82 o 4 5 2 2003.96 2117.03 37.61 o 5 5 2 108.72 99.96 5.33 o -11 6 2 .78 .14 5.11 o -10 6 2 1413.87 1552.11 45.76 o -9 6 2 282.45 270.16 7.36 o -8 6 2 102.96 81.82 6.62 o -7 6 2 1331.09 1358.02 29.33 o -6 6 2 185.69 177.12 4.73 o -5 6 2 685.89 632.39 12.50 o -4 6 2 3333.89 3133.59 48.47 o -3 6 2 19.54 17.08 2.22 o -2 6 2 762.78 744.55 11.00 o -1 6 2 1932.91 1987.48 29.96 o 0 6 2 330.09 351.18 7.85 o 1 6 2 47.21 33.56 2.75 o 2 6 2 1295.97 1301.90 34.87 o 3 6 2 5.04 4.61 3.30 o 4 6 2 196.59 199.59 6.72 o 5 6 2 550.88 586.35 21.16 o 6 6 2 15.50 11.11 6.73 o -12 7 2 260.35 246.96 14.49 o -11 7 2 54.67 50.04 13.08 o -10 7 2 11.17 12.93 4.75 o -9 7 2 634.49 668.85 16.29 o -8 7 2 10.95 8.90 2.50 o -7 7 2 362.55 352.79 9.48 o -6 7 2 1377.69 1390.05 26.06 o -5 7 2 91.73 90.54 2.98 o -4 7 2 149.80 148.68 6.29 o -3 7 2 2016.79 2068.15 33.65 o -2 7 2 154.52 161.11 5.55 o -1 7 2 1.53 2.64 2.26 o 0 7 2 3016.34 3281.95 53.67 o 1 7 2 114.38 95.62 3.32 o 2 7 2 397.15 396.27 9.49 o 3 7 2 897.63 943.94 22.73 o 4 7 2 2.94 .04 4.56 o 5 7 2 36.91 41.06 7.06 o -12 8 2 9.64 -.06 6.69 o -11 8 2 185.34 180.56 9.26 o -10 8 2 1.69 8.69 4.99 o -9 8 2 63.30 55.97 4.20 o -8 8 2 873.55 913.94 27.04 o -7 8 2 33.10 34.83 3.91 o -6 8 2 41.21 34.65 4.64 o -5 8 2 1379.81 1482.77 42.73 o -4 8 2 18.62 16.13 2.23 o -3 8 2 97.56 92.18 9.69 o -2 8 2 1693.66 1853.22 29.66 o -1 8 2 416.67 442.26 8.83 o 0 8 2 2.37 -.01 2.93 o 1 8 2 728.89 772.27 16.82 o 2 8 2 29.04 32.19 4.17 o 3 8 2 18.74 18.95 4.47 o 4 8 2 320.37 284.19 16.84 o -12 9 2 24.53 15.34 6.81 o -11 9 2 22.69 17.85 6.34 o -10 9 2 513.67 529.98 21.94 o -9 9 2 254.71 229.64 10.20 o -8 9 2 1.22 -.72 3.51 o -7 9 2 229.36 214.17 6.52 o -6 9 2 87.91 75.63 6.81 o -5 9 2 18.59 9.30 4.30 o -4 9 2 367.71 385.91 10.14 o -3 9 2 58.07 54.55 3.20 o -2 9 2 36.59 30.12 3.92 o -1 9 2 788.28 849.33 21.04 o 0 9 2 1.30 -.40 5.53 o 1 9 2 2.37 3.48 3.93 o 2 9 2 486.50 473.23 18.11 o 3 9 2 23.71 22.05 7.08 o -12 10 2 230.84 231.46 49.76 o -11 10 2 .28 -7.73 7.73 o -10 10 2 48.68 54.44 7.03 o -9 10 2 855.28 875.78 52.00 o -8 10 2 13.15 12.35 8.87 o -7 10 2 9.51 6.50 4.09 o -6 10 2 350.64 355.17 17.56 o -5 10 2 39.26 23.78 4.18 o -4 10 2 31.54 30.29 4.36 o -3 10 2 343.60 377.23 14.30 o -2 10 2 16.75 6.53 5.84 o -1 10 2 14.79 11.30 4.46 o 0 10 2 120.41 109.13 9.45 o 1 10 2 16.31 5.02 5.31 o 2 10 2 3.52 -.96 6.37 o -11 11 2 403.56 442.56 28.09 o -10 11 2 11.99 21.81 5.90 o -9 11 2 52.36 41.74 5.49 o -8 11 2 555.61 604.64 39.73 o -7 11 2 130.78 94.22 7.34 o -6 11 2 5.99 6.69 4.54 o -5 11 2 542.77 597.32 19.23 o -4 11 2 1.12 6.59 5.82 o -3 11 2 179.73 199.48 22.70 o -2 11 2 507.94 496.76 22.95 o -1 11 2 50.70 43.79 8.78 o 0 11 2 3.72 -8.39 8.39 o -10 12 2 330.22 399.68 23.99 o -9 12 2 12.45 1.12 6.27 o -8 12 2 2.44 7.05 6.29 o -7 12 2 253.01 247.86 20.57 o -6 12 2 7.92 12.49 12.52 o -5 12 2 2.79 6.63 5.14 o -4 12 2 601.05 609.09 38.36 o -3 12 2 11.61 18.14 8.39 o -2 12 2 1.51 -3.83 8.65 o 0 0 3 181.01 202.38 4.05 o -1 1 3 59.89 40.87 1.08 o 0 1 3 438.07 455.25 4.61 o 1 1 3 13.44 20.82 1.26 o -3 2 3 2403.31 2801.88 27.48 o -2 2 3 3109.90 3041.45 30.03 o -1 2 3 193.07 152.54 2.17 o 0 2 3 306.92 288.16 4.26 o 1 2 3 3891.50 3945.26 34.91 o 2 2 3 163.34 217.67 3.32 o -5 3 3 643.18 665.78 9.96 o -4 3 3 5467.58 5405.92 72.57 o -3 3 3 1790.99 1656.16 17.86 o -2 3 3 174.75 220.20 3.91 o -1 3 3 4139.15 3861.70 40.19 o 0 3 3 274.99 236.09 2.96 o 1 3 3 126.24 120.43 3.66 o 2 3 3 216.88 157.43 3.66 o 3 3 3 297.26 283.03 5.30 o -7 4 3 10.72 17.71 2.75 o -6 4 3 1098.68 1070.48 18.54 o -5 4 3 10.70 21.06 3.88 o -4 4 3 1.32 4.31 2.56 o -3 4 3 5890.88 5636.09 62.97 o -2 4 3 1238.85 1078.38 18.16 o -1 4 3 487.65 552.17 6.39 o 0 4 3 2902.29 2817.05 30.70 o 1 4 3 195.70 194.12 3.94 o 2 4 3 29.02 26.89 1.44 o 3 4 3 1385.91 1460.05 32.58 o 4 4 3 195.06 175.70 4.54 o -9 5 3 194.83 177.30 9.92 o -8 5 3 919.38 963.15 17.95 o -7 5 3 253.36 256.28 8.03 o -6 5 3 845.21 905.53 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