#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229102.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_2229102_Fobs loop_ _publ_author_name 'He, Hongshan' _publ_section_title ; Hexa-\m~2~-chlorido-\m~4~-oxido-tetrakis[(3-methyl-5-phenyl-1H-pyrazole-\kN^2^)copper(II)] ; _journal_coeditor_code IS2649 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m140 _journal_volume 67 _journal_year 2011 _space_group_IT_number 85 _symmetry_space_group_name_Hall '-P 4a' _symmetry_space_group_name_H-M 'P 4/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.5460 _cell_length_b 14.5460 _cell_length_c 11.1686 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file is2649Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P 4/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.35 _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' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-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 0 2 0 1494.83 2109.39 7.17 o 2 2 0 790.63 1067.52 9.66 o -1 3 0 1138.45 1182.08 20.18 o 1 3 0 73629.96 87860.62 101.78 o 3 3 0 3547.62 3237.12 13.32 o -2 4 0 15842.67 15484.32 29.07 o 0 4 0 13568.42 14195.83 30.52 o 2 4 0 9101.57 9311.82 35.96 o 4 4 0 2726.34 2662.90 12.27 o -3 5 0 1622.91 1398.12 28.23 o -1 5 0 28.97 61.92 12.15 o 1 5 0 3368.29 3114.00 16.21 o 3 5 0 233.33 305.23 9.48 o 5 5 0 5881.38 5464.29 17.87 o -4 6 0 10562.62 9383.18 47.71 o -2 6 0 1707.18 2050.52 17.71 o 0 6 0 710.35 744.37 11.10 o 2 6 0 33526.18 35337.21 133.73 o 4 6 0 1167.21 1178.08 12.94 o 6 6 0 4438.45 4229.10 26.98 o -5 7 0 41.04 21.41 14.46 o -3 7 0 7896.90 6844.09 26.81 o -1 7 0 2317.19 2309.34 15.35 o 5 7 0 6.86 13.03 18.44 o 7 7 0 1108.71 1520.60 36.15 o -4 8 0 520.49 612.76 17.36 o -2 8 0 8365.95 8208.85 30.95 o 0 8 0 925.02 922.50 18.83 o 2 8 0 34852.39 33257.89 82.63 o 4 8 0 12367.53 12792.19 34.20 o 6 8 0 6529.75 6255.25 48.50 o 8 8 0 1185.71 1158.58 52.01 o -5 9 0 2857.81 3068.40 53.14 o -3 9 0 7.95 -7.53 17.97 o -1 9 0 1301.31 1380.04 22.37 o 1 9 0 11809.92 10876.20 34.53 o 3 9 0 23068.94 22674.61 65.55 o 5 9 0 7056.84 6696.26 28.93 o 7 9 0 559.96 635.99 41.47 o 9 9 0 440.26 325.22 36.74 o -8 10 0 210.87 200.67 42.79 o -6 10 0 7385.71 6694.67 64.02 o -4 10 0 3640.30 4186.35 48.09 o 0 10 0 10382.70 10425.26 39.91 o 2 10 0 6235.51 5636.14 32.48 o 4 10 0 2604.10 2542.79 57.10 o 6 10 0 657.49 688.65 34.18 o 8 10 0 791.99 745.12 42.85 o 10 10 0 100.21 -26.04 31.61 o -9 11 0 279.07 176.23 44.97 o -7 11 0 6838.78 6265.63 48.82 o -5 11 0 2440.35 2669.53 67.82 o -3 11 0 1798.48 1960.40 40.49 o -1 11 0 4049.92 4289.06 46.36 o 1 11 0 1051.58 1126.46 32.55 o 3 11 0 1016.66 994.70 53.90 o 5 11 0 70.65 123.30 34.10 o 7 11 0 1118.26 1307.14 41.61 o 9 11 0 361.85 424.90 36.33 o 11 11 0 143.04 298.54 51.11 o -10 12 0 423.19 356.82 66.76 o -8 12 0 2804.61 2777.15 49.32 o -6 12 0 6890.42 6710.35 88.70 o -4 12 0 12.56 59.19 60.49 o -2 12 0 59.49 125.43 33.61 o 0 12 0 17.95 75.59 25.22 o 2 12 0 7.04 8.19 23.70 o 4 12 0 1438.97 1723.84 90.41 o 6 12 0 981.52 1058.08 44.03 o 8 12 0 1724.54 1799.79 40.20 o 10 12 0 5.98 -26.31 58.03 o 12 12 0 18.81 -41.16 81.48 o -9 13 0 492.48 401.61 39.45 o -7 13 0 3498.66 3872.26 122.82 o -5 13 0 1572.56 1530.32 44.47 o -3 13 0 622.72 565.74 27.54 o -1 13 0 2291.55 2542.98 41.24 o 1 13 0 192.11 60.35 60.21 o 3 13 0 1619.26 1680.19 77.92 o 5 13 0 103.92 54.01 32.62 o 7 13 0 1854.68 2261.17 115.26 o 11 13 0 4.86 6.41 82.14 o -10 14 0 90.20 -124.52 114.34 o -8 14 0 185.07 357.79 44.99 o -6 14 0 1217.05 1184.12 45.90 o -4 14 0 2.59 21.75 51.17 o -2 14 0 923.39 1149.77 43.98 o 0 14 0 1952.29 2346.12 48.86 o 2 14 0 2.24 -56.32 37.55 o 4 14 0 1524.66 1519.77 90.62 o 6 14 0 206.47 313.66 58.66 o 8 14 0 427.76 641.87 56.40 o 10 14 0 0.56 158.73 110.22 o -7 15 0 106.46 19.18 67.66 o -5 15 0 411.80 289.22 46.45 o -3 15 0 65.70 28.97 79.02 o -1 15 0 962.05 1128.89 45.95 o 1 15 0 1017.34 970.07 101.49 o 3 15 0 70.48 -70.48 49.56 o 5 15 0 373.94 253.85 59.20 o 7 15 0 92.22 42.81 98.90 o -6 16 0 10.26 142.38 68.69 o -4 16 0 522.06 293.37 55.38 o -2 16 0 41.93 -72.51 48.34 o 0 16 0 733.80 509.80 102.62 o 2 16 0 6.78 17.27 130.22 o 4 16 0 489.78 569.64 95.75 o 6 16 0 683.19 660.77 171.69 o -3 17 0 3.95 -57.72 85.87 o -1 17 0 34.44 250.86 55.49 o 3 17 0 340.28 10.84 67.89 o 0 1 1 3965.83 4216.04 8.95 o 1 1 1 36977.52 42347.27 55.62 o -1 2 1 7.79 6.96 4.36 o 1 2 1 13495.86 13715.62 25.58 o 2 2 1 301.10 303.82 4.68 o -2 3 1 267.37 304.28 5.18 o -1 3 1 1156.70 1315.24 8.69 o 1 3 1 8661.02 8438.79 11.67 o 2 3 1 27.88 33.29 4.72 o 3 3 1 314.87 420.79 5.21 o -3 4 1 984.08 963.39 11.72 o -2 4 1 111.21 220.32 7.33 o -1 4 1 1836.30 1895.28 10.80 o 0 4 1 533.03 638.75 6.90 o 1 4 1 41529.30 41767.03 88.09 o 2 4 1 21217.60 20872.17 29.18 o 3 4 1 196.55 186.39 7.13 o 4 4 1 1191.69 1152.10 13.13 o -4 5 1 34.03 -3.49 6.78 o -3 5 1 6141.86 5462.69 30.67 o -2 5 1 1381.46 1237.65 10.79 o -1 5 1 7960.52 7672.76 16.79 o 0 5 1 236.04 243.88 7.88 o 1 5 1 785.90 832.04 9.64 o 2 5 1 13108.03 12715.38 24.83 o 3 5 1 61.32 32.70 6.15 o 4 5 1 407.44 509.21 8.05 o 5 5 1 11122.26 10304.15 49.58 o -5 6 1 115.16 105.42 10.70 o -4 6 1 10571.56 9596.23 20.35 o -3 6 1 11.69 1.21 10.20 o -2 6 1 10581.42 9326.63 15.95 o -1 6 1 378.59 559.53 8.80 o 0 6 1 23.46 6.44 7.88 o 1 6 1 3810.54 3328.98 17.13 o 2 6 1 11775.69 11003.44 31.79 o 3 6 1 153.43 99.43 10.73 o 4 6 1 948.53 1028.81 8.77 o 5 6 1 139.05 238.55 11.98 o 6 6 1 6477.95 6218.09 17.67 o -6 7 1 674.84 611.40 16.61 o -5 7 1 1785.41 2025.30 16.37 o -4 7 1 51.15 51.17 10.78 o -3 7 1 10778.78 9328.26 21.44 o -2 7 1 326.11 470.88 10.02 o -1 7 1 5134.84 4704.00 14.46 o 0 7 1 464.66 581.08 13.73 o 1 7 1 13661.53 12891.45 25.17 o 3 7 1 3431.95 3635.42 32.62 o 4 7 1 813.78 818.72 13.06 o 5 7 1 78.16 141.35 13.22 o 6 7 1 2855.13 3241.40 17.45 o 7 7 1 22.60 29.91 20.12 o -7 8 1 3098.48 3451.09 21.22 o -6 8 1 1794.69 2037.13 24.19 o -5 8 1 71.93 -5.05 14.08 o -4 8 1 230.61 250.82 16.86 o -3 8 1 204.43 242.85 12.05 o -2 8 1 7430.14 6712.09 23.57 o -1 8 1 17.16 13.15 11.54 o 0 8 1 13.28 21.92 9.26 o 1 8 1 579.46 566.78 11.48 o 2 8 1 23954.71 22399.30 28.53 o 3 8 1 400.64 456.62 11.11 o 4 8 1 3888.00 4017.51 26.98 o 5 8 1 5194.37 5383.64 29.88 o 6 8 1 754.00 849.80 14.38 o 7 8 1 4061.01 4451.06 42.28 o 8 8 1 13.77 61.31 18.77 o -8 9 1 725.21 844.30 22.35 o -7 9 1 559.87 631.98 21.41 o -6 9 1 980.57 1089.87 21.76 o -5 9 1 3528.08 4012.02 29.96 o -4 9 1 672.89 750.50 28.06 o -3 9 1 329.10 272.04 19.21 o -2 9 1 2004.64 2065.09 14.36 o -1 9 1 97.31 130.37 10.41 o 0 9 1 1410.15 1770.66 19.23 o 1 9 1 5097.04 4927.49 20.78 o 2 9 1 535.48 673.62 16.93 o 3 9 1 4197.94 4233.35 17.66 o 4 9 1 1513.61 1419.05 16.42 o 5 9 1 3077.34 3555.34 23.76 o 6 9 1 1756.63 1933.98 28.24 o 7 9 1 112.30 62.73 20.44 o 8 9 1 289.63 243.03 17.30 o 9 9 1 592.99 572.16 25.44 o -9 10 1 13.81 9.25 24.83 o -8 10 1 8.09 -11.96 25.33 o -7 10 1 707.39 768.60 30.82 o -6 10 1 2722.71 3134.03 22.57 o -5 10 1 195.52 249.79 17.64 o -4 10 1 1806.78 1856.03 60.53 o -3 10 1 2936.21 3286.28 27.61 o -2 10 1 530.32 541.77 14.79 o -1 10 1 3416.10 3985.37 27.17 o 0 10 1 1921.55 2224.32 20.60 o 1 10 1 1864.97 1962.71 18.36 o 2 10 1 878.04 996.10 21.91 o 3 10 1 161.15 205.71 15.73 o 4 10 1 563.07 638.70 15.42 o 5 10 1 214.71 191.47 17.62 o 6 10 1 942.52 1064.96 18.24 o 7 10 1 29.83 3.41 17.98 o 8 10 1 1049.34 1221.66 25.33 o 9 10 1 5.79 -37.24 27.64 o 10 10 1 184.28 241.83 35.82 o -10 11 1 113.21 -45.46 45.67 o -9 11 1 100.97 152.85 22.85 o -8 11 1 43.46 1.30 28.60 o -7 11 1 2738.79 2942.29 39.95 o -6 11 1 2.84 -12.40 23.07 o -5 11 1 1417.85 1603.78 24.98 o -4 11 1 1666.39 1741.85 23.05 o -3 11 1 0.73 1.12 16.00 o -2 11 1 2211.37 2324.65 23.83 o -1 11 1 754.27 713.63 21.70 o 0 11 1 805.81 933.58 24.47 o 1 11 1 235.27 234.32 17.14 o 2 11 1 9.84 31.58 18.37 o 3 11 1 802.32 811.33 20.40 o 4 11 1 1789.19 1852.68 26.90 o 5 11 1 0.80 60.55 21.13 o 6 11 1 9.83 14.35 28.89 o 7 11 1 1620.61 1798.97 29.39 o 8 11 1 131.42 141.11 32.34 o 9 11 1 775.57 829.93 27.91 o 10 11 1 2.31 -10.73 31.07 o 11 11 1 2.08 -24.43 36.69 o -11 12 1 186.94 290.62 34.95 o -10 12 1 46.28 -43.25 45.52 o -9 12 1 482.62 312.02 50.06 o -8 12 1 1998.21 1785.97 35.26 o -7 12 1 7.70 -12.35 28.85 o -6 12 1 1990.43 2160.62 26.54 o -5 12 1 43.18 62.07 29.40 o -4 12 1 102.29 46.93 20.39 o -3 12 1 588.54 622.16 18.70 o -2 12 1 476.09 487.28 24.10 o -1 12 1 490.02 483.90 21.54 o 0 12 1 271.61 249.12 18.50 o 1 12 1 44.96 61.09 20.27 o 2 12 1 39.15 87.29 25.50 o 3 12 1 1709.84 1954.89 24.72 o 4 12 1 21.34 18.31 20.59 o 5 12 1 111.55 45.99 27.29 o 6 12 1 1465.96 1703.64 96.48 o 7 12 1 115.06 101.43 21.83 o 8 12 1 2729.89 2957.73 60.42 o 9 12 1 6.44 0.52 30.82 o 10 12 1 9.10 -20.91 40.86 o 11 12 1 75.33 -10.99 32.97 o 12 12 1 2.39 -63.81 42.54 o -11 13 1 101.47 7.35 38.89 o -10 13 1 173.51 146.63 37.61 o -9 13 1 211.04 390.73 35.71 o -8 13 1 169.84 250.20 33.16 o -7 13 1 1896.75 2038.68 39.17 o -6 13 1 159.54 138.52 28.61 o -5 13 1 44.77 28.85 21.21 o -4 13 1 4.50 18.03 33.24 o -3 13 1 204.90 152.86 24.82 o -2 13 1 44.80 -8.55 24.11 o -1 13 1 1197.48 1167.11 24.98 o 0 13 1 27.89 -2.48 24.00 o 1 13 1 954.97 977.26 25.00 o 2 13 1 113.71 -4.61 25.66 o 3 13 1 274.69 309.94 22.06 o 4 13 1 444.18 490.88 28.19 o 5 13 1 78.18 -10.81 27.39 o 6 13 1 1.60 -37.63 25.09 o 7 13 1 1900.64 1995.21 37.29 o 8 13 1 0.09 -32.10 32.71 o 9 13 1 436.97 510.33 53.43 o 10 13 1 23.86 -61.82 41.22 o 11 13 1 1.84 27.01 54.17 o -10 14 1 324.19 513.69 56.59 o -9 14 1 42.11 16.54 35.12 o -8 14 1 36.12 49.23 48.27 o -7 14 1 62.28 -67.34 44.89 o -6 14 1 595.02 571.81 29.33 o -5 14 1 463.47 403.70 26.76 o -4 14 1 30.54 -13.66 33.88 o -3 14 1 39.59 -18.42 28.92 o -2 14 1 1196.63 1245.12 38.54 o -1 14 1 27.95 -3.48 25.29 o 0 14 1 3757.79 3957.72 43.36 o 1 14 1 4.42 14.96 30.43 o 2 14 1 249.92 296.62 32.00 o 3 14 1 93.76 127.91 24.30 o 4 14 1 778.84 713.57 51.62 o 5 14 1 436.72 346.76 26.30 o 6 14 1 192.78 78.67 38.48 o 7 14 1 15.25 -57.59 42.20 o 8 14 1 421.04 296.99 38.05 o 9 14 1 44.58 -41.07 49.79 o 10 14 1 64.18 34.28 47.13 o -8 15 1 0.52 -16.41 57.02 o -7 15 1 40.09 -33.76 45.62 o -6 15 1 422.61 468.58 39.93 o -5 15 1 110.75 131.62 34.74 o -4 15 1 142.90 136.56 34.08 o -3 15 1 2.30 -48.21 32.14 o -2 15 1 20.53 55.12 37.30 o -1 15 1 2382.78 2663.31 65.54 o 0 15 1 53.17 -70.16 79.04 o 1 15 1 1033.46 1080.49 53.38 o 2 15 1 51.61 -4.64 36.99 o 3 15 1 86.09 -43.47 35.34 o 4 15 1 400.52 405.52 32.63 o 5 15 1 94.45 -67.83 45.22 o 6 15 1 0.12 -49.82 41.15 o 7 15 1 1.74 -25.81 39.80 o 8 15 1 123.24 60.40 76.82 o -6 16 1 104.91 139.21 56.53 o -5 16 1 288.24 283.11 67.76 o -4 16 1 9.48 -35.21 48.79 o -3 16 1 5.43 16.24 45.34 o -2 16 1 18.55 33.95 41.49 o -1 16 1 12.47 96.84 39.70 o 0 16 1 623.23 539.85 64.10 o 1 16 1 2.97 -63.77 42.51 o 2 16 1 27.11 126.46 37.77 o 3 16 1 2.10 13.12 52.12 o 4 16 1 92.02 69.86 72.44 o 5 16 1 6.95 -64.72 52.99 o 6 16 1 136.28 163.62 51.98 o -2 17 1 2.53 -23.26 49.58 o -1 17 1 30.56 142.13 105.89 o 0 17 1 124.21 107.25 62.52 o 1 17 1 31.98 17.23 56.49 o 2 17 1 99.04 239.83 49.52 o 0 0 2 4762.81 3871.08 17.36 o 0 1 2 5134.72 4139.17 12.67 o 1 1 2 1337.06 1402.39 7.53 o -1 2 2 276.11 308.41 6.32 o 0 2 2 304.72 243.48 5.20 o 1 2 2 13079.76 12628.98 11.31 o 2 2 2 788.33 831.97 13.79 o -2 3 2 89.57 119.34 5.52 o -1 3 2 31.42 29.16 4.47 o 0 3 2 4518.62 4242.71 9.97 o 1 3 2 15109.11 15105.61 45.39 o 2 3 2 15808.69 14956.63 21.43 o 3 3 2 28.30 20.17 4.80 o -3 4 2 895.38 1090.95 9.88 o -2 4 2 1119.44 1599.57 12.08 o -1 4 2 8556.72 7973.21 18.09 o 0 4 2 11702.97 11099.30 20.60 o 1 4 2 22452.10 21685.93 33.58 o 2 4 2 12373.43 12843.98 21.06 o 3 4 2 8487.93 7595.68 27.75 o 4 4 2 2355.27 2371.11 14.71 o -4 5 2 376.16 349.19 9.82 o -3 5 2 2813.35 3084.50 15.18 o -2 5 2 1938.66 2333.31 14.52 o -1 5 2 1515.10 1701.73 9.75 o 0 5 2 12332.50 10717.19 47.91 o 1 5 2 4991.67 4796.13 11.99 o 2 5 2 19333.62 17771.98 37.29 o 3 5 2 1580.34 1667.39 12.66 o 4 5 2 3233.66 3036.12 17.94 o 5 5 2 4501.15 4149.67 15.05 o -5 6 2 3878.97 3813.77 18.40 o -4 6 2 7738.77 6994.33 21.94 o -3 6 2 85.88 107.18 13.19 o -2 6 2 5864.62 5101.18 22.34 o -1 6 2 389.70 338.42 9.66 o 0 6 2 522.58 497.80 8.81 o 1 6 2 14577.37 13633.58 28.89 o 2 6 2 2200.69 2389.16 19.11 o 3 6 2 4161.05 4038.59 13.63 o 4 6 2 461.50 395.78 10.90 o 5 6 2 1938.38 2386.22 13.91 o 6 6 2 4578.47 4120.12 35.79 o -6 7 2 4776.88 4447.54 42.85 o -5 7 2 443.18 488.83 15.90 o -4 7 2 142.04 206.93 11.01 o -3 7 2 9678.40 8685.06 43.56 o -2 7 2 361.52 443.89 13.06 o -1 7 2 3539.18 3273.80 18.24 o 0 7 2 2380.31 2462.66 18.75 o 1 7 2 3625.91 3777.18 19.38 o 2 7 2 1030.43 1046.27 13.07 o 3 7 2 2714.29 3551.37 19.18 o 4 7 2 494.16 507.57 14.68 o 5 7 2 2582.44 2971.21 16.73 o 6 7 2 5839.41 5695.85 26.77 o 7 7 2 281.54 314.47 12.11 o -7 8 2 3971.34 4223.25 21.61 o -6 8 2 61.87 32.96 17.04 o -5 8 2 387.58 378.43 13.08 o -4 8 2 77.55 57.28 12.82 o -3 8 2 2685.40 2997.43 40.73 o -2 8 2 6537.06 5992.46 18.44 o -1 8 2 1234.87 1284.55 11.88 o 0 8 2 270.61 348.97 12.93 o 1 8 2 35.44 60.60 9.33 o 2 8 2 281.33 332.02 11.97 o 3 8 2 537.79 572.21 10.85 o 4 8 2 162.70 141.08 13.48 o 5 8 2 2530.16 2863.66 20.54 o 6 8 2 48.17 25.56 15.73 o 7 8 2 6308.15 6060.83 29.52 o 8 8 2 651.63 572.04 18.48 o -8 9 2 1181.57 1115.88 35.02 o -7 9 2 0.53 -0.42 23.97 o -6 9 2 703.03 756.18 41.40 o -5 9 2 1910.57 2307.65 53.16 o -4 9 2 522.06 539.01 15.29 o -3 9 2 166.48 162.24 10.95 o -2 9 2 7847.85 7574.32 28.54 o -1 9 2 1118.42 1390.25 13.11 o 0 9 2 4323.62 4018.10 43.24 o 1 9 2 126.14 103.59 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