#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211381.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_2211381_Fobs loop_ _publ_author_name 'Xing, Yong-Heng' 'Han, Jing' 'Zhang, Bao-Li' 'Zhang, Xing-Jing' 'Zhang, Yuan-Hong' 'Zhou, Guang-Hua' _publ_section_title ; Dichlorotetrakis(1H-pyrazole-\kN^2^)copper(II) ; _journal_coeditor_code FI2014 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3354 _journal_page_last m3356 _journal_volume 62 _journal_year 2006 _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 116.852 _cell_angle_gamma 90.000 _cell_length_a 13.6742 _cell_length_b 9.1724 _cell_length_c 14.7505 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.7969 _[local]_cod_data_source_file fi2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 263 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.79 _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 16464.09 14384.39 120.04 o 4 0 0 14220.55 17105.97 70.84 o 6 0 0 5039.57 5870.11 46.65 o 8 0 0 132.04 113.05 8.47 o 10 0 0 8317.44 9233.65 552.89 o 12 0 0 2357.35 2525.57 31.13 o 14 0 0 4.81 7.53 6.32 o 1 1 0 320.40 354.48 4.88 o 3 1 0 109.20 622.94 15.27 o 5 1 0 1881.01 2019.42 27.61 o 7 1 0 6646.93 7103.57 146.87 o 9 1 0 582.00 680.17 20.44 o 11 1 0 1.47 0.74 2.54 o 13 1 0 56.24 43.37 6.13 o 0 2 0 7994.34 7265.09 285.92 o 2 2 0 79969.45 61464.55 1963.39 o 4 2 0 20644.72 19265.81 248.62 o 6 2 0 6703.62 6921.05 244.51 o 8 2 0 6205.50 6795.00 169.91 o 10 2 0 321.53 340.16 9.26 o 12 2 0 447.33 395.51 26.54 o 14 2 0 1128.88 1039.66 66.83 o 1 3 0 168.89 179.73 4.29 o 3 3 0 9869.36 10054.46 57.33 o 5 3 0 6157.19 6244.68 139.43 o 7 3 0 1135.02 1403.61 40.16 o 9 3 0 159.32 156.77 7.67 o 11 3 0 77.11 72.22 4.74 o 13 3 0 10.52 14.03 3.53 o 0 4 0 4523.91 3253.51 34.82 o 2 4 0 16921.16 16662.21 263.45 o 4 4 0 16713.75 17029.79 51.58 o 6 4 0 6434.63 6962.69 129.16 o 8 4 0 4978.05 5296.09 139.96 o 10 4 0 187.82 169.59 7.39 o 12 4 0 654.86 639.22 22.27 o 14 4 0 181.17 179.73 16.13 o 1 5 0 226.81 355.20 7.79 o 3 5 0 3357.26 2870.18 22.17 o 5 5 0 1594.64 1408.10 41.26 o 7 5 0 2.46 4.30 2.71 o 9 5 0 56.16 64.43 5.14 o 11 5 0 167.96 153.82 7.95 o 13 5 0 0.74 1.06 3.62 o 0 6 0 17030.77 15746.52 95.85 o 2 6 0 1891.53 1569.98 19.71 o 4 6 0 4021.49 4403.21 53.18 o 6 6 0 5668.82 6027.21 60.44 o 8 6 0 568.18 508.94 17.05 o 10 6 0 2879.02 2949.28 59.07 o 12 6 0 104.58 123.80 8.08 o 1 7 0 705.93 628.37 15.16 o 3 7 0 1033.72 1003.82 17.67 o 5 7 0 105.86 112.07 6.36 o 7 7 0 4631.31 4656.64 36.88 o 9 7 0 34.27 33.76 4.96 o 11 7 0 177.35 180.72 9.27 o 0 8 0 6.52 2.69 4.30 o 2 8 0 3135.85 3094.67 35.83 o 4 8 0 2431.48 2383.18 26.44 o 6 8 0 967.21 933.59 17.51 o 8 8 0 2418.59 2566.63 75.77 o 10 8 0 100.87 74.05 6.90 o 1 9 0 577.75 566.22 16.73 o 3 9 0 246.71 266.00 15.86 o 5 9 0 368.11 407.59 12.49 o 7 9 0 72.81 75.45 6.73 o 9 9 0 912.47 807.78 22.06 o 0 10 0 2409.86 2485.54 52.29 o 2 10 0 437.34 376.79 17.07 o 4 10 0 232.79 239.48 12.45 o 6 10 0 564.60 556.68 18.91 o 1 11 0 43.60 42.20 7.86 o 3 11 0 52.05 56.32 8.02 o -15 1 1 37.86 35.88 6.46 o -13 1 1 98.33 89.04 7.74 o -11 1 1 3036.38 3353.15 56.74 o -9 1 1 4887.42 5743.37 84.13 o -7 1 1 7549.19 7277.93 100.94 o -5 1 1 13130.09 12441.21 103.57 o -3 1 1 4859.36 3521.09 87.87 o -1 1 1 30460.66 25368.00 1081.72 o 1 1 1 25162.63 23487.04 822.21 o 3 1 1 9693.32 12128.57 374.39 o 5 1 1 6503.66 7768.87 211.78 o 7 1 1 511.75 441.03 57.44 o 9 1 1 2112.58 2287.76 83.48 o 11 1 1 861.01 899.42 27.79 o 13 1 1 487.48 571.51 16.63 o -14 2 1 225.98 174.97 13.00 o -12 2 1 698.30 762.17 14.58 o -10 2 1 924.81 981.24 14.77 o -8 2 1 1660.31 1776.82 66.92 o -6 2 1 31.19 272.20 12.26 o -4 2 1 2218.33 2125.01 30.95 o -2 2 1 16535.60 15449.43 96.06 o 0 2 1 7.12 103.10 2.87 o 2 2 1 556.10 265.19 4.59 o 4 2 1 195.82 166.80 4.69 o 6 2 1 5621.77 5872.70 171.89 o 8 2 1 0.52 6.67 1.88 o 10 2 1 1508.83 1535.06 76.89 o 12 2 1 360.30 377.02 11.80 o -15 3 1 293.78 333.58 14.75 o -13 3 1 1501.74 1416.83 55.44 o -11 3 1 21.51 22.15 3.17 o -9 3 1 4483.49 4560.72 158.35 o -7 3 1 3950.33 4806.88 128.76 o -5 3 1 4969.55 4893.09 99.65 o -3 3 1 54835.11 49523.29 862.25 o -1 3 1 2555.32 1253.75 22.85 o 1 3 1 9190.74 9739.61 341.77 o 3 3 1 18859.88 19843.67 296.82 o 5 3 1 89.60 32.94 1.86 o 7 3 1 8391.07 9339.49 311.10 o 9 3 1 178.80 158.98 5.76 o 11 3 1 634.79 633.08 16.71 o 13 3 1 1464.19 1611.61 40.90 o -14 4 1 110.34 104.22 7.54 o -12 4 1 81.58 85.75 5.43 o -10 4 1 2702.60 2728.54 78.93 o -8 4 1 367.15 449.53 10.30 o -6 4 1 92.52 105.74 4.94 o -4 4 1 2971.00 2961.48 21.03 o -2 4 1 1939.61 936.43 17.71 o 0 4 1 3071.54 3492.60 58.47 o 2 4 1 57.30 70.87 9.10 o 4 4 1 2090.65 2354.04 19.03 o 6 4 1 510.35 440.96 11.58 o 8 4 1 58.91 61.10 4.65 o 10 4 1 501.04 485.71 11.81 o 12 4 1 652.61 598.77 24.55 o -13 5 1 25.93 21.85 4.65 o -11 5 1 2018.49 2032.40 71.33 o -9 5 1 61.48 56.56 4.76 o -7 5 1 5773.58 5657.25 56.86 o -5 5 1 13371.68 12596.26 349.89 o -3 5 1 1614.33 1818.22 42.13 o -1 5 1 16274.39 17004.72 185.64 o 1 5 1 2095.30 1893.23 17.36 o 3 5 1 340.85 428.82 8.85 o 5 5 1 12753.41 12825.80 82.49 o 7 5 1 258.63 281.64 11.51 o 9 5 1 2511.04 2546.97 64.92 o 11 5 1 1327.86 1360.74 36.17 o 13 5 1 42.23 57.94 7.81 o -12 6 1 281.88 281.30 10.81 o -10 6 1 15.80 10.75 3.65 o -8 6 1 854.26 856.04 20.76 o -6 6 1 1258.61 1284.83 17.67 o -4 6 1 25.59 35.52 3.66 o -2 6 1 1189.80 1144.71 18.58 o 0 6 1 1863.29 1697.27 93.22 o 2 6 1 148.11 76.48 4.62 o 4 6 1 54.24 52.11 5.05 o 6 6 1 110.94 129.52 7.53 o 8 6 1 16.04 29.00 5.25 o 10 6 1 16.79 21.82 4.39 o 12 6 1 275.94 288.02 13.87 o -11 7 1 142.41 171.26 8.86 o -9 7 1 1311.87 1276.01 23.55 o -7 7 1 430.48 403.76 11.33 o -5 7 1 2321.95 2278.49 25.21 o -3 7 1 3151.04 3113.07 33.55 o -1 7 1 3268.79 3288.13 66.34 o 1 7 1 1372.33 1242.54 20.91 o 3 7 1 1979.95 1910.36 30.09 o 5 7 1 144.89 158.46 7.29 o 7 7 1 1620.30 1597.50 28.54 o 9 7 1 1095.45 1075.65 19.54 o 11 7 1 172.36 210.91 9.92 o -10 8 1 262.00 270.55 11.04 o -8 8 1 1117.27 1028.85 27.11 o -6 8 1 705.54 722.93 20.18 o -4 8 1 316.75 304.75 12.26 o -2 8 1 946.20 879.11 19.30 o 0 8 1 4.36 7.27 3.60 o 2 8 1 15.70 19.41 4.65 o 4 8 1 32.42 18.66 3.92 o 6 8 1 3.15 0.91 3.17 o 8 8 1 14.18 9.68 4.00 o 10 8 1 81.12 98.63 7.70 o -9 9 1 757.77 744.28 17.93 o -7 9 1 599.65 498.27 14.18 o -5 9 1 53.57 52.09 9.88 o -3 9 1 2543.83 2453.49 47.92 o -1 9 1 15.10 15.04 4.80 o 1 9 1 1628.64 1753.56 46.65 o 3 9 1 2008.19 2091.85 38.65 o 5 9 1 174.36 173.68 8.77 o 7 9 1 722.10 730.07 17.07 o 9 9 1 31.25 46.89 6.31 o -6 10 1 140.80 111.43 9.83 o -4 10 1 328.45 324.49 14.30 o -2 10 1 26.43 33.94 6.32 o 0 10 1 2.06 3.32 5.38 o 2 10 1 1.08 3.84 4.61 o 4 10 1 162.96 169.29 11.07 o 6 10 1 236.28 252.88 11.03 o -3 11 1 83.43 92.88 9.22 o -1 11 1 832.53 774.41 22.53 o 1 11 1 369.40 302.94 14.78 o 3 11 1 235.73 235.93 13.35 o -16 0 2 29.28 44.90 10.22 o -14 0 2 894.16 906.57 30.51 o -12 0 2 4218.36 4535.40 60.63 o -10 0 2 1311.21 1828.88 22.05 o -8 0 2 796.19 764.25 14.65 o -6 0 2 21630.43 26069.69 265.22 o -4 0 2 12874.91 18526.16 196.35 o -2 0 2 8975.78 9008.07 204.53 o 0 0 2 19393.45 17221.31 136.71 o 2 0 2 12554.45 12922.32 1059.55 o 4 0 2 23058.63 33212.36 190.62 o 6 0 2 931.98 833.58 17.48 o 8 0 2 1680.65 2280.27 33.74 o 10 0 2 8713.39 9268.65 397.35 o 12 0 2 6.20 9.95 6.59 o -15 1 2 88.53 124.36 9.45 o -13 1 2 306.70 327.90 12.88 o -11 1 2 45.36 55.85 4.52 o -9 1 2 1701.93 2111.86 19.80 o -7 1 2 1858.81 1451.78 27.41 o -5 1 2 15204.67 15163.11 225.10 o -3 1 2 3720.65 3434.11 63.16 o -1 1 2 28.08 6.97 2.05 o 1 1 2 3834.39 4052.99 56.17 o 3 1 2 17603.30 15392.02 474.74 o 5 1 2 956.89 951.06 47.05 o 7 1 2 1732.82 2404.09 114.77 o 9 1 2 214.41 277.33 9.28 o 11 1 2 161.44 186.76 7.61 o 13 1 2 114.15 141.42 13.85 o -14 2 2 498.04 509.91 16.78 o -12 2 2 246.15 239.98 10.78 o -10 2 2 1861.56 1810.15 29.92 o -8 2 2 6185.12 6670.04 148.93 o -6 2 2 3143.69 2811.59 89.81 o -4 2 2 10962.35 10543.61 297.57 o -2 2 2 2313.14 2283.98 51.85 o 0 2 2 4664.37 4082.26 74.23 o 2 2 2 9337.17 11265.85 180.60 o 4 2 2 3298.20 3406.04 83.92 o 6 2 2 8429.76 8801.68 245.44 o 8 2 2 4192.73 3979.12 161.57 o 10 2 2 15.43 23.42 3.00 o 12 2 2 1848.96 1839.22 41.94 o -15 3 2 18.13 33.65 5.29 o -13 3 2 57.27 62.26 5.66 o -11 3 2 1032.58 1029.20 48.12 o -9 3 2 355.25 369.91 13.64 o -7 3 2 1072.00 1271.21 41.09 o -5 3 2 609.99 519.82 7.35 o -3 3 2 5867.39 6534.90 141.68 o -1 3 2 23.46 136.36 2.75 o 1 3 2 8302.86 11203.91 332.75 o 3 3 2 445.02 527.63 16.88 o 5 3 2 1411.45 1289.71 23.45 o 7 3 2 3.18 16.42 2.71 o 9 3 2 200.51 196.46 6.34 o 11 3 2 38.65 32.82 3.81 o 13 3 2 6.34 17.34 8.20 o -14 4 2 330.61 298.82 24.01 o -12 4 2 396.67 403.40 10.36 o -10 4 2 108.10 99.66 5.16 o -8 4 2 1732.94 1543.28 59.11 o -6 4 2 87.69 30.60 3.02 o -4 4 2 6723.96 7867.35 154.87 o -2 4 2 2374.22 2444.79 34.91 o 0 4 2 1260.89 1220.58 37.25 o 2 4 2 5516.41 6627.05 241.42 o 4 4 2 203.42 77.17 2.58 o 6 4 2 3483.75 3764.14 112.47 o 8 4 2 1178.80 1201.83 46.40 o 10 4 2 1277.95 1353.90 36.07 o 12 4 2 737.39 801.04 30.11 o -13 5 2 36.79 36.66 6.27 o -11 5 2 1045.99 1012.67 32.05 o -9 5 2 15.98 12.58 3.18 o -7 5 2 0.34 8.60 2.78 o -5 5 2 122.87 58.42 4.39 o -3 5 2 144.99 261.94 13.17 o -1 5 2 6.80 32.60 3.34 o 1 5 2 8.80 28.74 2.81 o 3 5 2 5.46 29.53 3.05 o 5 5 2 260.44 188.69 6.84 o 7 5 2 687.44 634.19 18.08 o 9 5 2 278.62 317.42 20.16 o 11 5 2 1.06 3.64 4.46 o -12 6 2 1079.89 1067.13 20.14 o -10 6 2 529.25 541.31 15.37 o -8 6 2 306.89 285.32 9.23 o -6 6 2 1418.45 1527.02 19.04 o -4 6 2 12.42 15.19 3.56 o -2 6 2 8906.88 9919.26 311.58 o 0 6 2 10351.18 10312.00 448.22 o 2 6 2 9.47 40.29 7.56 o 4 6 2 2073.84 2304.13 22.59 o 6 6 2 10.00 10.33 3.11 o 8 6 2 1409.74 1454.60 34.62 o 10 6 2 2079.28 2143.58 46.52 o 12 6 2 52.02 70.44 12.50 o -11 7 2 205.89 152.72 10.40 o -9 7 2 631.29 643.33 17.64 o -7 7 2 1748.39 1659.39 21.91 o -5 7 2 1098.45 917.05 15.62 o -3 7 2 488.82 481.33 16.53 o -1 7 2 1.15 3.42 2.89 o 1 7 2 431.05 435.92 13.97 o 3 7 2 3022.66 2850.91 26.56 o 5 7 2 137.59 140.26 6.95 o 7 7 2 138.54 143.73 7.47 o 9 7 2 430.24 432.97 14.25 o 11 7 2 529.41 577.16 19.42 o -10 8 2 241.35 216.80 10.04 o -8 8 2 636.58 660.27 15.41 o -6 8 2 81.93 66.89 9.21 o -4 8 2 2577.87 2576.75 65.94 o -2 8 2 85.71 98.62 7.60 o 0 8 2 83.07 91.81 7.18 o 2 8 2 3507.54 3682.35 32.08 o 4 8 2 351.28 317.13 10.26 o 6 8 2 1175.20 1264.88 27.65 o 8 8 2 527.49 574.30 29.74 o 10 8 2 34.54 38.62 7.46 o -9 9 2 15.32 12.90 4.55 o -7 9 2 32.01 33.51 6.18 o -5 9 2 2324.92 2273.52 62.64 o -3 9 2 0.49 0.36 4.17 o -1 9 2 5.81 7.12 4.18 o 1 9 2 119.61 117.22 8.89 o 3 9 2 1210.88 1200.66 20.18 o 5 9 2 415.75 372.48 12.10 o 7 9 2 67.22 73.57 6.80 o -8 10 2 309.87 211.61 12.82 o -6 10 2 516.81 483.14 19.49 o -4 10 2 2.72 4.06 4.34 o -2 10 2 297.65 356.15 14.86 o 0 10 2 561.19 648.19 26.82 o 2 10 2 140.38 142.82 15.80 o 4 10 2 978.30 987.81 20.32 o 6 10 2 360.93 310.14 12.11 o -5 11 2 5.61 7.75 5.38 o -3 11 2 139.37 134.57 10.63 o -1 11 2 36.73 38.28 7.13 o 1 11 2 0.85 0.81 4.46 o 3 11 2 23.34 23.18 6.49 o -15 1 3 32.69 46.29 6.79 o -13 1 3 56.08 63.98 6.84 o -11 1 3 904.01 910.23 18.58 o -9 1 3 447.13 301.91 6.51 o -7 1 3 5393.29 6222.22 88.94 o -5 1 3 3422.53 4256.04 68.91 o -3 1 3 2117.24 2678.61 31.72 o -1 1 3 3762.75 4847.07 141.13 o 1 1 3 458.95 263.48 4.00 o 3 1 3 10032.24 10812.67 316.14 o 5 1 3 7235.72 7148.83 357.23 o 7 1 3 4315.44 4770.02 280.62 o 9 1 3 3036.03 3181.72 117.60 o 11 1 3 126.52 124.91 8.43 o 13 1 3 120.24 109.73 9.21 o -16 2 3 332.31 276.48 15.37 o -14 2 3 318.39 348.07 15.26 o -12 2 3 590.36 616.25 18.01 o -10 2 3 20.90 74.91 4.83 o -8 2 3 4829.02 5714.04 130.41 o -6 2 3 963.64 1171.98 19.94 o -4 2 3 254.85 622.62 13.86 o -2 2 3 429.05 97.33 2.30 o 0 2 3 4074.61 3287.83 45.48 o 2 2 3 5601.36 6776.94 89.86 o 4 2 3 306.25 647.18 22.90 o 6 2 3 1962.54 2469.84 73.65 o 8 2 3 828.18 818.14 31.09 o 10 2 3 247.43 241.03 15.59 o 12 2 3 57.93 52.71 14.52 o -15 3 3 614.80 647.13 41.76 o -13 3 3 313.81 293.38 15.98 o -11 3 3 7.82 8.50 2.53 o -9 3 3 5113.75 5174.34 214.78 o -7 3 3 583.36 662.41 27.86 o -5 3 3 8311.52 9033.98 227.10 o -3 3 3 4524.69 5363.67 133.03 o -1 3 3 15.66 127.66 4.71 o 1 3 3 27993.68 30429.80 602.24 o 3 3 3 2514.91 2355.52 47.01 o 5 3 3 2943.47 3428.07 56.37 o 7 3 3 5564.33 6007.17 272.57 o 9 3 3 5.75 4.84 2.82 o 11 3 3 1795.75 1837.33 42.88 o 13 3 3 375.47 430.91 19.36 o -14 4 3 469.75 357.08 14.36 o -12 4 3 683.76 616.17 16.40 o -10 4 3 386.65 367.85 10.94 o -8 4 3 447.46 362.93 7.78 o -6 4 3 614.49 697.84 13.57 o -4 4 3 46.03 43.63 2.33 o -2 4 3 2518.60 2448.43 61.32 o 0 4 3 5259.61 4718.73 102.67 o 2 4 3 260.60 243.06 7.53 o 4 4 3 808.26 690.68 21.51 o 6 4 3 886.22 955.76 28.67 o 8 4 3 1844.70 1925.72 79.48 o 10 4 3 4.99 1.89 3.91 o 12 4 3 6.92 18.69 8.47 o -13 5 3 851.31 750.27 31.19 o -11 5 3 1647.76 1558.78 21.50 o -9 5 3 28.25 23.75 3.68 o -7 5 3 6727.78 6130.25 75.97 o -5 5 3 582.32 696.39 12.53 o -3 5 3 1219.51 1318.60 20.88 o -1 5 3 12922.21 15290.60 341.81 o 1 5 3 247.95 317.82 14.00 o 3 5 3 6125.60 5887.16 32.49 o 5 5 3 4637.30 4602.09 39.25 o 7 5 3 10.96 11.63 3.09 o 9 5 3 3260.68 3314.99 38.37 o 11 5 3 120.56 85.36 12.37 o -14 6 3 314.70 345.38 29.51 o -12 6 3 2.65 4.90 3.67 o -10 6 3 19.26 28.65 4.34 o -8 6 3 61.92 58.34 4.91 o -6 6 3 28.73 14.49 3.04 o -4 6 3 156.97 162.12 7.94 o -2 6 3 2047.85 2250.34 66.33 o 0 6 3 630.99 656.25 19.96 o 2 6 3 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