#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215767.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_2215767_Fobs loop_ _publ_author_name 'Malinowska, Katarzyna' 'Modranka, Roman' _publ_section_title ; Dichlorido[(3,5-dimethyl-1H-pyrazol-1-yl)methane]copper(II) ; _journal_coeditor_code BH2127 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2782 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.584 _cell_angle_gamma 90.000 _cell_length_a 14.8120 _cell_length_b 16.7384 _cell_length_c 12.4943 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8029 _[local]_cod_data_source_file bh2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm18a in C2/c TWINintegr. LIST6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0 0 124254.98 138220.73 107.31 o 4 0 0 118787.00 128014.02 77.88 o 6 0 0 948.73 794.66 19.71 o 8 0 0 19554.82 19067.97 37.82 o 10 0 0 714.61 714.57 18.41 o 12 0 0 2737.71 2702.57 19.57 o 14 0 0 394.07 410.87 41.35 o 16 0 0 1684.62 1571.63 20.39 o 1 1 0 1603.00 1591.10 24.40 o 3 1 0 7903.76 7827.83 28.55 o 5 1 0 23249.14 22210.71 22.52 o 7 1 0 7199.95 7648.69 16.06 o 9 1 0 259.98 302.51 13.29 o 11 1 0 3979.85 4094.79 25.14 o 13 1 0 11599.17 11482.50 17.37 o 15 1 0 1314.34 1351.40 13.67 o 0 2 0 31911.77 32428.65 115.87 o 2 2 0 3960.72 3440.45 24.31 o 4 2 0 2.67 25.81 17.71 o 6 2 0 40.38 70.54 15.59 o 8 2 0 3533.70 3369.95 25.58 o 10 2 0 3940.39 4018.68 14.94 o 12 2 0 185.00 196.35 12.83 o 14 2 0 3665.45 4101.73 25.96 o 16 2 0 1426.74 1317.41 14.52 o 1 3 0 3865.42 3882.45 22.73 o 3 3 0 4134.80 4797.86 28.53 o 5 3 0 10170.99 9972.98 18.53 o 7 3 0 27121.91 25623.46 20.82 o 9 3 0 5658.64 5582.04 14.87 o 11 3 0 25.35 4.59 29.46 o 13 3 0 36.63 88.58 12.97 o 15 3 0 878.51 820.12 13.28 o 0 4 0 30852.29 30596.68 86.02 o 2 4 0 5739.16 5551.15 22.46 o 4 4 0 9065.45 8381.82 18.85 o 6 4 0 39565.59 36745.32 24.03 o 8 4 0 12606.24 12113.84 26.07 o 10 4 0 5237.89 4857.58 15.28 o 12 4 0 8975.84 9027.50 15.89 o 14 4 0 632.63 826.76 24.24 o 16 4 0 527.57 450.76 14.89 o 1 5 0 5793.34 5506.60 20.10 o 3 5 0 11766.42 11700.97 37.88 o 5 5 0 24452.25 22726.55 21.30 o 7 5 0 64146.61 63502.47 27.87 o 9 5 0 10227.84 10480.60 16.74 o 11 5 0 1238.85 1282.86 32.13 o 13 5 0 4851.80 4862.36 14.75 o 15 5 0 893.69 931.02 13.74 o 0 6 0 9343.94 9376.89 46.22 o 2 6 0 299.95 380.42 14.95 o 4 6 0 1051.29 990.36 14.53 o 6 6 0 16469.68 15356.61 21.07 o 8 6 0 28.52 25.79 27.20 o 10 6 0 11047.92 10573.19 16.52 o 12 6 0 592.53 631.22 13.26 o 14 6 0 1203.79 1441.53 25.81 o 1 7 0 12933.11 13586.43 19.34 o 3 7 0 20730.12 20334.03 34.84 o 5 7 0 2150.58 2188.64 14.55 o 7 7 0 501.32 612.62 14.58 o 9 7 0 682.72 778.59 13.66 o 11 7 0 2811.23 3031.92 21.98 o 13 7 0 3573.84 3561.24 14.82 o 15 7 0 163.24 146.34 13.96 o 0 8 0 38484.06 35591.27 66.31 o 2 8 0 8975.72 8601.52 16.75 o 4 8 0 2396.52 2651.09 14.58 o 6 8 0 8215.29 8560.13 17.17 o 8 8 0 1112.72 1198.03 28.57 o 10 8 0 868.26 950.17 13.85 o 12 8 0 413.56 458.08 13.58 o 14 8 0 1717.89 1777.79 28.11 o 1 9 0 94.90 55.08 13.11 o 3 9 0 3741.53 3403.02 25.62 o 5 9 0 12763.41 12316.15 17.39 o 7 9 0 3260.88 3392.22 15.60 o 9 9 0 976.33 917.12 13.64 o 11 9 0 12532.56 13719.74 27.93 o 13 9 0 16260.49 16045.75 19.62 o 15 9 0 207.32 80.14 72.98 o 0 10 0 103669.34 97913.77 185.00 o 2 10 0 12116.61 12101.17 16.78 o 4 10 0 10394.27 10275.83 16.84 o 6 10 0 554.10 522.06 15.62 o 8 10 0 5798.42 6350.73 31.58 o 10 10 0 831.03 906.78 13.45 o 12 10 0 492.49 554.20 14.43 o 14 10 0 262.08 309.02 27.80 o 1 11 0 3062.37 3125.81 13.84 o 3 11 0 3745.28 3955.49 26.48 o 5 11 0 35.71 80.00 13.57 o 7 11 0 696.68 700.22 14.50 o 9 11 0 3646.55 3764.62 15.28 o 11 11 0 3561.12 3834.70 26.96 o 13 11 0 36.64 50.85 13.68 o 0 12 0 6407.68 6645.46 34.47 o 2 12 0 9158.72 9642.45 16.43 o 4 12 0 15188.73 15485.84 18.10 o 6 12 0 7943.71 7794.39 16.93 o 8 12 0 154.99 171.80 37.91 o 10 12 0 3933.58 4002.04 15.04 o 12 12 0 381.94 403.57 14.35 o 1 13 0 1187.89 1247.99 13.41 o 3 13 0 2688.08 2768.68 31.54 o 5 13 0 8017.32 7791.09 15.94 o 7 13 0 18364.01 18309.78 18.55 o 9 13 0 4354.69 4143.45 16.49 o 11 13 0 74.87 54.74 32.24 o 0 14 0 7768.22 7113.12 35.74 o 2 14 0 435.61 438.91 13.27 o 4 14 0 24.32 39.59 13.29 o 6 14 0 7518.04 7291.23 16.42 o 8 14 0 2841.38 2936.23 31.16 o 10 14 0 2773.36 2782.67 16.02 o 12 14 0 2401.77 2167.52 15.87 o 1 15 0 6973.46 6598.50 14.89 o 3 15 0 12523.38 12753.60 29.46 o 5 15 0 185.83 225.47 13.24 o 7 15 0 3419.57 3587.71 14.62 o 9 15 0 178.57 186.90 13.95 o 11 15 0 7.11 9.45 26.46 o 0 16 0 14052.59 13796.59 43.33 o 2 16 0 4477.47 4671.92 14.47 o 4 16 0 31.93 38.03 12.84 o 6 16 0 17.91 20.69 14.94 o 8 16 0 1279.80 1282.95 25.48 o 10 16 0 580.18 614.78 16.20 o 1 17 0 195.53 254.74 12.76 o 3 17 0 2283.74 2541.88 28.20 o 5 17 0 3752.04 3707.27 14.77 o 7 17 0 1341.16 1268.21 14.46 o 9 17 0 1327.34 1126.75 14.95 o 0 18 0 11206.71 11018.38 40.77 o 2 18 0 2210.06 2207.26 14.82 o 4 18 0 21.63 22.17 13.19 o 6 18 0 390.26 415.24 14.71 o 8 18 0 219.69 400.16 28.84 o 1 19 0 557.50 565.03 13.30 o 3 19 0 942.67 1438.33 29.39 o 5 19 0 21.42 12.89 14.47 o 0 20 0 13.90 29.95 27.96 o 2 20 0 363.44 346.22 14.75 o -17 1 1 45.26 100.01 13.73 o -15 1 1 844.64 1016.05 25.99 o -13 1 1 5794.94 5733.28 14.70 o -11 1 1 2135.37 2230.17 14.58 o -9 1 1 365.26 434.77 24.96 o -7 1 1 16984.57 16410.83 20.14 o -5 1 1 60252.83 59951.98 35.58 o -3 1 1 34963.29 34835.14 38.26 o -1 1 1 3020.83 3014.86 41.81 o 1 1 1 20376.22 19887.20 32.45 o 3 1 1 57962.16 58405.90 36.57 o 5 1 1 26637.75 25364.32 23.34 o 7 1 1 5309.35 5389.48 23.82 o 9 1 1 1382.64 1438.43 13.24 o 11 1 1 2395.96 2489.50 13.41 o 13 1 1 2751.89 2980.15 25.71 o 15 1 1 463.18 440.27 13.26 o -16 2 1 764.95 626.93 14.10 o -14 2 1 794.87 800.89 13.32 o -12 2 1 5317.77 5660.88 26.13 o -10 2 1 893.30 962.87 13.64 o -8 2 1 4953.03 4749.87 14.99 o -6 2 1 7687.60 7133.69 17.49 o -4 2 1 6358.36 6646.16 29.84 o -2 2 1 36306.60 36573.67 39.11 o 0 2 1 65193.61 64356.28 52.38 o 2 2 1 12099.76 12712.82 30.52 o 4 2 1 4584.67 4452.27 17.65 o 6 2 1 13498.49 12951.31 17.88 o 8 2 1 526.51 410.39 13.28 o 10 2 1 6895.84 7176.14 28.08 o 12 2 1 1499.14 1444.56 13.11 o 14 2 1 32.19 18.94 12.67 o 16 2 1 3314.55 2940.71 19.35 o -15 3 1 751.53 797.17 25.13 o -13 3 1 9869.04 9610.91 16.11 o -11 3 1 7880.92 7837.26 16.12 o -9 3 1 5628.97 5830.50 24.73 o -7 3 1 18454.24 17059.91 21.69 o -5 3 1 7093.32 6384.75 19.34 o -3 3 1 5840.17 5409.88 24.88 o -1 3 1 1525.22 1566.81 34.73 o 1 3 1 9210.21 8615.46 26.24 o 3 3 1 109.36 101.40 17.31 o 5 3 1 16741.52 15930.99 19.44 o 7 3 1 10178.92 10586.93 35.82 o 9 3 1 5797.97 5520.92 14.49 o 11 3 1 12368.76 12982.96 16.66 o 13 3 1 5988.36 6359.50 26.08 o 15 3 1 109.02 120.97 13.51 o -16 4 1 89.80 127.45 13.42 o -14 4 1 40.29 119.94 13.14 o -12 4 1 799.04 839.49 25.53 o -10 4 1 0.09 0.27 13.38 o -8 4 1 1761.85 1854.95 13.63 o -6 4 1 2198.97 2114.41 15.46 o -4 4 1 3015.45 3261.70 26.34 o -2 4 1 4240.50 3891.83 22.57 o 0 4 1 4445.26 4041.25 23.21 o 2 4 1 2958.75 2824.19 26.94 o 4 4 1 2650.80 2675.86 15.18 o 6 4 1 3417.35 3262.54 14.27 o 8 4 1 470.12 453.24 12.89 o 10 4 1 273.55 305.71 24.18 o 12 4 1 151.81 200.97 12.56 o 14 4 1 101.08 171.60 13.32 o 16 4 1 84.89 122.73 50.67 o -15 5 1 782.55 863.07 25.29 o -13 5 1 3051.53 3112.12 14.08 o -11 5 1 2981.41 3121.20 14.38 o -9 5 1 2672.99 2826.61 22.75 o -7 5 1 4434.30 3980.61 16.12 o -5 5 1 2988.82 2737.91 15.52 o -3 5 1 3.73 3.36 15.96 o -1 5 1 125.75 162.93 25.60 o 1 5 1 416.94 488.43 16.29 o 3 5 1 658.20 724.09 15.04 o 5 5 1 4976.62 4469.64 15.94 o 7 5 1 2176.87 2190.17 23.79 o 9 5 1 2598.36 2897.90 13.90 o 11 5 1 5264.89 5464.99 14.98 o 13 5 1 1797.54 2015.67 24.76 o 15 5 1 1.82 0.76 13.44 o -16 6 1 206.85 140.22 14.53 o -14 6 1 1247.65 1268.54 14.15 o -12 6 1 5059.64 5407.71 29.91 o -10 6 1 84.09 92.12 13.58 o -8 6 1 6676.78 6477.79 16.44 o -6 6 1 7169.05 6952.10 17.19 o -4 6 1 10916.15 11059.51 39.70 o -2 6 1 52013.61 51744.00 29.61 o 0 6 1 76228.22 72322.16 35.53 o 2 6 1 21513.35 22558.91 34.15 o 4 6 1 8926.53 8674.03 17.45 o 6 6 1 14013.03 13508.66 17.52 o 8 6 1 969.51 851.32 13.64 o 10 6 1 3243.91 3297.53 28.72 o 12 6 1 1481.37 1468.64 13.07 o 14 6 1 679.60 647.20 13.74 o -15 7 1 338.28 330.37 27.04 o -13 7 1 7782.50 7557.26 16.29 o -11 7 1 4757.69 4911.80 15.33 o -9 7 1 2298.83 2467.85 29.37 o -7 7 1 22029.89 21213.95 22.18 o -5 7 1 21552.05 20273.75 20.60 o -3 7 1 831.27 992.38 13.74 o -1 7 1 755.37 811.80 20.82 o 1 7 1 4052.15 4215.69 15.71 o 3 7 1 1957.24 1688.96 13.99 o 5 7 1 28522.83 27793.37 22.80 o 7 7 1 14369.29 14002.23 37.81 o 9 7 1 1846.17 1808.30 14.04 o 11 7 1 4355.11 4295.32 14.03 o 13 7 1 6388.02 6588.44 26.95 o 15 7 1 63.34 40.96 13.75 o -14 8 1 148.03 131.50 14.05 o -12 8 1 827.71 981.96 23.38 o -10 8 1 1.76 65.82 13.50 o -8 8 1 2323.95 2307.75 14.56 o -6 8 1 1353.20 1361.16 13.92 o -4 8 1 4.42 2.54 24.73 o -2 8 1 1158.97 989.92 14.31 o 0 8 1 3185.96 2847.52 14.55 o 2 8 1 15.21 28.29 27.84 o 4 8 1 31.26 77.52 12.59 o 6 8 1 3215.36 3245.41 14.12 o 8 8 1 1323.61 1298.31 13.75 o 10 8 1 585.49 708.84 23.03 o 12 8 1 550.50 534.22 13.68 o 14 8 1 72.77 70.39 14.24 o -15 9 1 3.17 2.25 27.51 o -13 9 1 32.24 56.60 13.92 o -11 9 1 681.20 671.09 13.91 o -9 9 1 2024.69 2348.18 26.38 o -7 9 1 2401.23 2420.22 17.13 o -5 9 1 106.20 125.68 13.61 o -3 9 1 2263.21 2323.32 13.94 o -1 9 1 471.78 546.09 19.06 o 1 9 1 2627.99 2835.71 13.83 o 3 9 1 1253.64 1254.23 13.32 o 5 9 1 1719.65 1687.91 13.66 o 7 9 1 4334.80 4371.36 31.88 o 9 9 1 811.51 831.84 13.99 o 11 9 1 72.56 115.51 13.40 o 13 9 1 248.90 281.04 27.78 o -14 10 1 1836.78 1713.78 15.00 o -12 10 1 2921.60 3143.21 28.25 o -10 10 1 32.64 97.93 13.27 o -8 10 1 7003.07 6843.85 15.94 o -6 10 1 5926.98 5806.75 15.52 o -4 10 1 2480.88 2604.51 31.78 o -2 10 1 10251.17 10331.20 16.56 o 0 10 1 14541.16 14370.28 17.69 o 2 10 1 3794.06 3754.40 28.02 o 4 10 1 3788.57 3630.61 14.72 o 6 10 1 9369.95 9802.38 17.72 o 8 10 1 3299.13 3307.72 14.47 o 10 10 1 565.49 604.05 25.97 o 12 10 1 3071.28 2993.43 15.18 o 14 10 1 1990.22 1654.46 15.96 o -13 11 1 5753.29 5736.69 17.35 o -11 11 1 3057.02 3214.02 14.76 o -9 11 1 2622.04 2928.84 33.32 o -7 11 1 16205.04 15985.36 20.36 o -5 11 1 18958.47 18773.22 18.79 o -3 11 1 898.70 1003.92 13.20 o -1 11 1 55.12 109.26 19.49 o 1 11 1 34.25 12.01 13.05 o 3 11 1 6458.23 6700.05 14.93 o 5 11 1 21976.18 21827.86 19.34 o 7 11 1 8134.92 8270.02 33.50 o 9 11 1 1519.96 1623.69 13.90 o 11 11 1 4024.53 4041.89 15.35 o 13 11 1 4373.57 4377.51 29.41 o -14 12 1 6.08 1.10 51.14 o -12 12 1 1112.37 1187.48 24.73 o -10 12 1 644.41 680.09 14.16 o -8 12 1 42.99 97.81 13.42 o -6 12 1 61.20 62.19 13.83 o -4 12 1 487.55 550.21 29.04 o -2 12 1 9989.83 10540.11 16.42 o 0 12 1 18458.73 19629.46 18.90 o 2 12 1 2447.19 2781.82 28.34 o 4 12 1 35.94 28.57 13.60 o 6 12 1 999.55 1069.60 13.86 o 8 12 1 330.26 336.23 13.99 o 10 12 1 3610.85 3710.80 25.26 o 12 12 1 4.62 2.58 13.57 o -13 13 1 45.98 25.95 14.43 o -11 13 1 10.49 7.80 13.80 o -9 13 1 447.00 617.09 28.37 o -7 13 1 198.53 204.88 15.13 o -5 13 1 452.15 486.78 13.57 o -3 13 1 947.49 1062.20 13.15 o -1 13 1 3.87 40.29 17.93 o 1 13 1 415.09 501.42 13.12 o 3 13 1 322.75 369.89 13.23 o 5 13 1 513.67 568.86 13.80 o 7 13 1 540.26 752.63 27.17 o 9 13 1 8.40 25.41 13.51 o 11 13 1 74.12 47.48 14.37 o -12 14 1 339.50 323.23 27.20 o -10 14 1 10.13 54.45 13.68 o -8 14 1 17.17 48.17 13.29 o -6 14 1 118.68 78.98 13.06 o -4 14 1 976.17 1115.66 27.58 o -2 14 1 12447.67 12633.07 16.56 o 0 14 1 18227.94 18151.60 18.23 o 2 14 1 3936.52 4304.61 28.61 o 4 14 1 33.98 44.43 12.48 o 6 14 1 43.24 47.89 12.78 o 8 14 1 47.01 119.12 14.15 o 10 14 1 617.69 790.79 24.98 o -11 15 1 2785.49 2631.26 17.19 o -9 15 1 1725.79 1878.13 28.93 o -7 15 1 6094.64 5670.99 18.48 o -5 15 1 5409.55 5515.22 14.91 o -3 15 1 280.73 273.07 12.63 o -1 15 1 8.56 63.21 18.87 o 1 15 1 1.82 0.14 12.53 o 3 15 1 2412.52 2401.44 13.40 o 5 15 1 6097.45 5797.45 16.69 o 7 15 1 3113.09 3240.91 27.71 o 9 15 1 2305.98 2230.77 16.11 o -10 16 1 8.01 38.42 14.77 o -8 16 1 3293.82 3235.08 15.54 o -6 16 1 2322.69 2235.24 13.96 o -4 16 1 612.40 665.21 31.38 o -2 16 1 3586.29 3978.11 14.63 o 0 16 1 6220.85 6751.43 15.07 o 2 16 1 1545.85 1688.02 26.68 o 4 16 1 1182.75 1141.54 13.35 o 6 16 1 3949.38 3834.56 15.24 o 8 16 1 1205.55 1123.85 14.74 o 10 16 1 345.44 312.25 27.95 o -9 17 1 315.49 523.56 25.39 o -7 17 1 164.70 146.85 15.13 o -5 17 1 482.19 443.97 13.55 o -3 17 1 194.80 233.88 13.43 o -1 17 1 119.71 172.08 19.35 o 1 17 1 346.60 384.12 12.93 o 3 17 1 0.59 0.00 13.26 o 5 17 1 623.58 654.22 14.68 o 7 17 1 5.44 0.00 24.77 o -8 18 1 362.34 357.91 15.22 o -6 18 1 1331.90 1221.28 14.69 o -4 18 1 1767.31 1901.74 32.29 o -2 18 1 1554.90 1624.18 13.88 o 0 18 1 1292.49 1301.66 13.59 o 2 18 1 1974.94 2243.53 31.24 o 4 18 1 2023.74 1902.96 14.01 o 6 18 1 638.15 561.04 14.76 o -5 19 1 2647.83 2363.26 15.04 o -3 19 1 46.65 59.26 14.42 o -1 19 1 42.43 84.64 19.95 o 1 19 1 41.10 111.10 13.75 o 3 19 1 399.87 351.26 13.69 o 5 19 1 3903.35 3486.39 16.76 o -4 20 1 418.23 406.30 33.09 o -2 20 1 2168.01 1950.84 15.14 o 0 20 1 3397.43 3126.44 15.23 o 2 20 1 759.64 814.46 30.32 o -16 0 2 2304.28 2467.57 40.78 o -14 0 2 2625.76 2668.35 18.95 o -12 0 2 48.25 106.74 21.08 o -10 0 2 2206.61 2221.71 37.20 o -8 0 2 91.61 140.81 22.18 o -6 0 2 3912.17 3685.03 22.70 o -4 0 2 126588.51 127608.42 82.51 o 0 0 2 60424.39 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