#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203525.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_2203525_Fobs loop_ _publ_author_name 'Wang, Shi' 'Li, Yi-Zhi' 'Zuo, Jing-Lin' 'You, Xiao-Zeng' _publ_section_title ; Di-\m-azido-bis{[hydrotris(pyrazol-1-yl)borato]copper(II)} ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m376 _journal_page_last m377 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.650 _cell_angle_gamma 90.000 _cell_length_a 7.5154 _cell_length_b 13.3626 _cell_length_c 13.2845 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ww6170Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ww6170 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.38 _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+1/2' '-x, -y, -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 3686.40 3717.97 35.05 o 4 0 0 4772.03 4641.97 71.43 o 6 0 0 2596.74 2604.69 53.07 o 8 0 0 178.23 156.88 28.71 o 1 1 0 8300.02 8492.36 149.17 o 2 1 0 4636.62 4558.95 29.01 o 3 1 0 800.34 808.74 14.71 o 4 1 0 29.13 26.21 8.76 o 5 1 0 3.54 5.17 8.43 o 6 1 0 125.94 121.55 12.00 o 7 1 0 743.40 729.10 26.19 o 8 1 0 13.40 16.80 17.45 o 9 1 0 34.02 64.42 23.84 o 0 2 0 15259.39 18602.56 68.68 o 1 2 0 528.15 548.55 8.17 o 2 2 0 2455.74 2452.20 38.59 o 3 2 0 285.17 255.98 9.13 o 4 2 0 2653.32 2799.54 39.80 o 5 2 0 329.69 315.17 13.92 o 6 2 0 1751.59 1615.07 28.57 o 7 2 0 0.49 9.05 11.67 o 8 2 0 185.70 162.27 22.13 o 9 2 0 4.57 32.04 30.04 o 1 3 0 11702.49 12260.95 43.91 o 2 3 0 6768.36 6707.40 100.28 o 3 3 0 5274.15 5100.54 90.37 o 4 3 0 359.02 416.90 47.79 o 5 3 0 157.95 164.62 11.60 o 6 3 0 112.83 92.25 10.53 o 7 3 0 924.67 851.49 27.79 o 8 3 0 9.02 14.83 18.61 o 9 3 0 0.58 43.39 36.05 o 0 4 0 6840.42 8197.22 183.59 o 1 4 0 23.60 24.45 4.39 o 2 4 0 387.73 368.15 11.73 o 3 4 0 929.74 864.57 18.42 o 4 4 0 3467.33 3326.52 69.56 o 5 4 0 14.47 26.63 9.28 o 6 4 0 278.93 303.49 16.38 o 7 4 0 20.40 34.46 13.63 o 8 4 0 26.21 35.38 27.37 o 1 5 0 730.11 685.29 11.84 o 2 5 0 2119.71 2076.95 26.40 o 3 5 0 2814.52 2836.31 69.49 o 4 5 0 397.23 519.38 39.39 o 5 5 0 0.58 13.01 9.44 o 6 5 0 190.92 226.89 16.05 o 7 5 0 79.54 84.22 16.99 o 8 5 0 10.47 14.02 28.04 o 0 6 0 93.38 101.64 10.08 o 1 6 0 176.27 152.31 6.83 o 2 6 0 660.82 649.42 15.80 o 3 6 0 287.71 288.85 13.17 o 4 6 0 989.24 1029.04 25.93 o 5 6 0 168.98 203.71 18.40 o 6 6 0 9.55 21.92 13.40 o 7 6 0 6.55 24.15 20.70 o 8 6 0 17.53 67.32 22.33 o 1 7 0 6.08 12.32 5.74 o 2 7 0 4157.55 4165.64 35.48 o 3 7 0 1296.36 1220.32 24.65 o 4 7 0 169.94 256.35 33.38 o 5 7 0 0.98 34.66 12.32 o 6 7 0 328.69 314.15 22.86 o 7 7 0 85.34 128.70 22.94 o 8 7 0 26.00 54.19 21.95 o 0 8 0 10.81 27.99 12.16 o 1 8 0 1086.23 1039.95 23.22 o 2 8 0 184.65 163.24 9.78 o 3 8 0 0.85 6.10 8.53 o 4 8 0 225.60 230.85 19.01 o 5 8 0 319.98 356.01 24.99 o 6 8 0 1.87 16.41 15.29 o 7 8 0 75.18 77.32 21.70 o 8 8 0 4.91 27.05 21.65 o 1 9 0 6.32 15.39 8.88 o 2 9 0 1170.11 1141.53 26.30 o 3 9 0 473.09 506.85 25.76 o 4 9 0 41.40 66.09 20.70 o 5 9 0 0.10 10.01 13.92 o 6 9 0 143.03 166.12 21.86 o 7 9 0 9.57 22.04 22.17 o 0 10 0 474.82 514.04 37.38 o 1 10 0 2055.28 2008.31 60.47 o 2 10 0 148.60 131.19 16.63 o 3 10 0 144.57 129.66 17.23 o 4 10 0 165.38 151.45 17.58 o 5 10 0 543.59 533.40 39.39 o 6 10 0 5.99 24.61 19.76 o 7 10 0 36.56 67.46 25.97 o 1 11 0 310.97 273.96 22.64 o 2 11 0 1605.05 1437.93 42.48 o 3 11 0 357.49 376.32 24.02 o 4 11 0 320.99 340.99 24.90 o 5 11 0 37.42 102.14 33.38 o 6 11 0 88.36 107.68 23.12 o 0 12 0 42.37 52.07 25.37 o 1 12 0 227.95 218.88 20.97 o 2 12 0 41.80 16.78 13.45 o 3 12 0 6.44 17.76 14.14 o 4 12 0 3.45 21.84 16.92 o 5 12 0 347.05 365.17 46.06 o 6 12 0 4.97 20.99 23.38 o 1 13 0 9.49 13.41 16.50 o 2 13 0 636.97 648.05 33.16 o 3 13 0 111.42 117.12 19.20 o 4 13 0 411.68 378.34 51.74 o 5 13 0 1.37 52.74 38.72 o 0 14 0 0.49 11.35 25.37 o 1 14 0 546.10 538.05 33.03 o 2 14 0 128.25 112.75 20.97 o 3 14 0 46.03 59.41 20.30 o 4 14 0 14.25 0.00 29.37 o 1 15 0 1.03 24.18 20.71 o 2 15 0 289.94 307.09 30.67 o 3 15 0 21.18 44.05 20.53 o 0 16 0 75.97 102.81 35.38 o 1 16 0 309.20 327.11 32.10 o 2 16 0 15.25 0.00 21.23 o -9 0 1 16.30 36.72 32.04 o -7 0 1 472.56 536.74 44.73 o -5 0 1 1114.53 1059.27 43.39 o -3 0 1 1914.06 1996.51 33.05 o -1 0 1 38173.96 37826.62 132.18 o 3 0 1 7734.20 7702.43 61.60 o 5 0 1 234.21 280.72 26.04 o 7 0 1 242.16 256.12 22.42 o 9 0 1 70.52 58.75 30.04 o -9 1 1 9.42 14.24 21.70 o -8 1 1 24.07 36.93 19.34 o -7 1 1 16.13 14.34 13.67 o -6 1 1 184.32 186.07 13.02 o -5 1 1 150.58 140.16 10.39 o -4 1 1 502.85 485.17 13.23 o -3 1 1 2039.37 1845.54 18.85 o -2 1 1 2116.33 2231.59 20.87 o -1 1 1 173.54 172.46 5.20 o 0 1 1 12470.17 15157.11 96.23 o 1 1 1 953.67 955.59 10.21 o 2 1 1 13.81 19.01 5.68 o 3 1 1 340.66 285.79 11.02 o 4 1 1 2721.60 2767.84 31.29 o 5 1 1 127.99 191.86 44.06 o 6 1 1 753.36 723.48 21.07 o 7 1 1 190.52 187.25 13.24 o 8 1 1 2.73 27.73 20.02 o 9 1 1 43.32 43.39 28.04 o -9 2 1 0.07 9.07 22.64 o -8 2 1 3.72 0.00 17.39 o -7 2 1 194.19 191.68 20.30 o -6 2 1 498.12 456.82 16.73 o -5 2 1 464.00 526.28 17.97 o -4 2 1 19.16 64.49 10.78 o -3 2 1 1090.99 1076.33 22.74 o -2 2 1 2822.46 2898.28 39.11 o -1 2 1 7258.57 7506.63 34.25 o 0 2 1 2512.19 3072.80 20.68 o 1 2 1 26.23 26.62 4.32 o 2 2 1 1331.07 1302.22 23.71 o 3 2 1 4456.92 4494.00 77.38 o 4 2 1 1335.31 1273.44 26.22 o 5 2 1 1336.70 1203.42 22.91 o 6 2 1 9.32 7.45 9.65 o 7 2 1 486.94 460.30 18.87 o 8 2 1 4.48 14.70 15.23 o 9 2 1 69.44 96.13 35.38 o -9 3 1 4.40 20.03 29.37 o -8 3 1 106.07 117.97 21.47 o -7 3 1 331.74 288.29 17.17 o -6 3 1 174.16 162.94 14.77 o -5 3 1 389.59 395.95 15.34 o -4 3 1 1995.59 1937.34 38.64 o -3 3 1 32.49 30.48 5.54 o -2 3 1 888.65 928.71 16.23 o -1 3 1 8808.94 9191.14 50.86 o 0 3 1 595.64 670.77 11.12 o 1 3 1 15786.25 16186.59 106.19 o 2 3 1 4576.41 4407.34 73.79 o 3 3 1 76.31 92.94 9.13 o 4 3 1 428.25 468.80 34.97 o 5 3 1 313.13 324.29 23.88 o 6 3 1 893.91 878.17 23.69 o 7 3 1 73.97 76.78 12.27 o 8 3 1 7.09 14.33 20.02 o 9 3 1 0.36 6.68 30.04 o -8 4 1 12.07 13.35 28.04 o -7 4 1 233.69 239.25 18.32 o -6 4 1 370.26 351.85 21.55 o -5 4 1 380.97 344.22 13.44 o -4 4 1 825.97 944.36 25.44 o -3 4 1 1983.43 1882.72 25.98 o -2 4 1 531.27 517.72 12.98 o -1 4 1 3001.29 2942.00 20.81 o 0 4 1 5925.02 6951.89 46.74 o 1 4 1 553.83 588.34 10.62 o 2 4 1 4745.03 4778.38 54.25 o 3 4 1 7416.30 7255.96 166.32 o 4 4 1 968.44 1276.59 184.92 o 5 4 1 21.17 56.32 10.70 o 6 4 1 17.97 11.25 8.40 o 7 4 1 120.44 126.64 24.70 o 8 4 1 69.13 100.31 22.89 o -8 5 1 120.19 113.49 28.04 o -7 5 1 266.38 289.84 20.44 o -6 5 1 176.62 205.86 16.66 o -5 5 1 216.15 231.45 14.00 o -4 5 1 2860.38 2860.26 44.03 o -3 5 1 5445.62 5523.65 115.67 o -2 5 1 309.94 292.03 10.76 o -1 5 1 855.26 851.12 13.22 o 0 5 1 5972.78 7058.60 83.87 o 1 5 1 4952.07 4795.02 33.05 o 2 5 1 2139.69 2114.71 22.57 o 3 5 1 1494.32 1533.27 25.47 o 4 5 1 356.44 375.14 16.70 o 5 5 1 234.55 364.42 32.75 o 6 5 1 269.92 298.63 18.84 o 7 5 1 473.04 502.34 31.74 o 8 5 1 5.07 21.90 22.70 o -8 6 1 26.83 22.03 30.04 o -7 6 1 34.55 56.00 17.92 o -6 6 1 366.43 364.14 19.90 o -5 6 1 627.85 607.92 19.21 o -4 6 1 272.21 358.78 32.76 o -3 6 1 1332.74 1306.25 44.01 o -2 6 1 1053.16 969.60 21.18 o -1 6 1 2772.16 2618.63 23.34 o 0 6 1 2075.38 2350.33 39.30 o 1 6 1 14.64 15.97 4.97 o 2 6 1 2731.41 2693.09 26.56 o 3 6 1 1905.88 1887.16 29.18 o 4 6 1 608.12 630.13 29.91 o 5 6 1 322.11 428.39 77.77 o 6 6 1 91.50 103.32 14.25 o 7 6 1 244.63 273.77 25.57 o 8 6 1 89.05 121.16 24.78 o -8 7 1 121.64 133.52 34.05 o -7 7 1 128.49 145.57 21.64 o -6 7 1 16.73 16.29 13.87 o -5 7 1 460.92 411.92 18.22 o -4 7 1 1939.30 1905.00 71.98 o -3 7 1 1173.02 1161.13 24.32 o -2 7 1 41.51 53.11 9.31 o -1 7 1 401.33 436.53 12.76 o 0 7 1 4176.59 4804.23 93.18 o 1 7 1 6836.24 6673.55 53.64 o 2 7 1 552.42 477.97 13.44 o 3 7 1 185.88 193.87 12.94 o 4 7 1 14.04 19.54 11.39 o 5 7 1 576.21 570.50 28.31 o 6 7 1 50.92 66.15 14.44 o 7 7 1 201.09 221.16 25.25 o 8 7 1 40.34 76.78 26.89 o -8 8 1 48.99 46.06 34.71 o -7 8 1 302.82 309.26 29.91 o -6 8 1 668.27 677.06 34.41 o -5 8 1 111.16 117.63 16.63 o -4 8 1 83.95 99.80 12.56 o -3 8 1 586.98 537.19 18.40 o -2 8 1 1875.03 1916.22 25.81 o -1 8 1 1420.89 1360.25 19.96 o 0 8 1 1550.52 1714.57 43.04 o 1 8 1 199.71 206.13 16.49 o 2 8 1 803.14 820.48 17.84 o 3 8 1 733.75 703.28 57.75 o 4 8 1 356.09 389.16 26.70 o 5 8 1 7.05 33.06 14.82 o 6 8 1 34.62 37.81 17.23 o 7 8 1 69.33 75.07 20.51 o 8 8 1 158.60 181.61 31.36 o -7 9 1 2.70 22.94 22.12 o -6 9 1 30.14 37.80 18.39 o -5 9 1 55.33 103.38 17.95 o -4 9 1 869.13 930.27 34.37 o -3 9 1 654.38 644.24 22.16 o -2 9 1 206.35 191.54 13.24 o -1 9 1 762.53 768.02 19.30 o 0 9 1 315.45 383.54 21.87 o 1 9 1 2361.58 2220.88 46.14 o 2 9 1 1346.40 1263.59 27.76 o 3 9 1 75.87 87.57 13.92 o 4 9 1 17.10 17.49 16.02 o 5 9 1 561.17 632.50 31.86 o 6 9 1 296.41 272.51 26.17 o 7 9 1 167.92 164.23 23.59 o -7 10 1 80.86 105.62 26.32 o -6 10 1 311.97 343.61 28.22 o -5 10 1 19.96 37.92 18.39 o -4 10 1 50.19 75.88 17.16 o -3 10 1 166.74 202.47 19.20 o -2 10 1 1508.39 1344.32 29.62 o -1 10 1 69.17 68.07 11.16 o 0 10 1 647.98 764.59 40.80 o 1 10 1 636.90 640.83 22.44 o 2 10 1 832.39 747.02 31.37 o 3 10 1 47.22 64.24 14.14 o 4 10 1 12.54 48.39 14.54 o 5 10 1 12.04 31.09 16.28 o 6 10 1 20.84 44.73 30.04 o 7 10 1 0.15 8.51 24.02 o -6 11 1 16.04 41.33 20.81 o -5 11 1 451.80 473.56 31.55 o -4 11 1 166.94 198.20 20.43 o -3 11 1 970.98 878.61 33.51 o -2 11 1 933.95 827.87 33.26 o -1 11 1 572.39 495.12 36.38 o 0 11 1 157.71 150.03 19.96 o 1 11 1 2131.32 2030.73 50.23 o 2 11 1 161.74 184.64 19.59 o 3 11 1 54.82 47.96 15.21 o 4 11 1 14.66 29.02 15.97 o 5 11 1 139.97 172.53 23.59 o 6 11 1 7.39 16.69 31.38 o -6 12 1 69.84 84.34 23.59 o -5 12 1 30.52 56.54 21.47 o -4 12 1 47.94 33.38 24.70 o -3 12 1 48.29 56.08 22.70 o -2 12 1 806.88 822.24 35.62 o -1 12 1 118.83 86.97 17.23 o 0 12 1 31.87 37.83 15.08 o 1 12 1 103.42 105.11 32.71 o 2 12 1 232.94 236.01 23.07 o 3 12 1 0.44 0.00 15.29 o 4 12 1 550.87 583.73 35.15 o 5 12 1 0.31 22.70 26.04 o 6 12 1 86.15 87.45 36.05 o -5 13 1 426.96 391.50 33.03 o -4 13 1 1.28 26.04 26.04 o -3 13 1 81.58 112.15 30.71 o -2 13 1 31.55 53.18 19.34 o -1 13 1 3.35 15.69 16.99 o 0 13 1 0.12 0.00 14.86 o 1 13 1 815.04 792.98 36.05 o 2 13 1 3.35 0.83 16.92 o 3 13 1 26.26 26.44 17.58 o 4 13 1 19.47 49.61 32.71 o 5 13 1 150.91 190.26 43.39 o -4 14 1 3.61 2.00 30.04 o -3 14 1 27.19 48.92 21.47 o -2 14 1 409.52 413.88 29.97 o -1 14 1 41.62 47.34 20.75 o 0 14 1 98.89 148.87 25.72 o 1 14 1 612.94 564.38 35.37 o 2 14 1 242.08 245.87 26.64 o 3 14 1 4.57 13.35 19.83 o 4 14 1 155.50 161.39 26.42 o -3 15 1 170.05 178.91 36.05 o -2 15 1 7.14 21.70 21.71 o -1 15 1 500.32 430.18 29.71 o 0 15 1 81.21 75.21 21.01 o 1 15 1 271.25 241.32 27.12 o 2 15 1 9.87 34.60 21.65 o 3 15 1 1.94 12.53 21.47 o -2 16 1 256.72 248.11 30.17 o -1 16 1 34.78 34.94 21.18 o 0 16 1 130.84 148.31 27.07 o 1 16 1 1.85 28.48 23.33 o 2 16 1 155.30 179.62 30.12 o -8 0 2 102.88 110.82 28.71 o -6 0 2 1007.44 935.95 46.73 o -4 0 2 2770.56 2581.55 41.72 o -2 0 2 192.41 206.53 9.26 o 0 0 2 5417.89 6516.07 70.13 o 2 0 2 1543.23 1573.49 36.72 o 4 0 2 289.00 266.41 15.87 o 6 0 2 195.62 215.39 19.69 o 8 0 2 416.14 414.45 29.22 o -9 1 2 22.97 55.99 22.24 o -8 1 2 37.88 46.40 19.35 o -7 1 2 276.21 256.44 21.95 o -6 1 2 0.55 0.00 10.65 o -5 1 2 2442.59 2436.04 31.12 o -4 1 2 121.68 135.75 10.97 o -3 1 2 342.21 351.87 13.88 o -2 1 2 62.69 46.55 3.77 o -1 1 2 33760.53 34124.29 265.94 o 0 1 2 928.37 1073.08 8.96 o 1 1 2 1332.76 1366.67 23.79 o 2 1 2 583.21 504.41 15.81 o 3 1 2 1747.85 1732.30 24.55 o 4 1 2 80.85 60.12 10.14 o 5 1 2 2329.76 2252.28 32.33 o 6 1 2 34.96 45.54 9.99 o 7 1 2 8.33 5.94 9.62 o 8 1 2 14.78 28.65 15.15 o 9 1 2 56.67 94.80 34.71 o -9 2 2 10.98 33.32 22.42 o -8 2 2 125.04 132.97 23.55 o -7 2 2 0.11 4.34 14.63 o -6 2 2 108.79 143.93 15.74 o -5 2 2 0.10 11.04 9.31 o -4 2 2 312.66 401.64 14.51 o -3 2 2 25.27 26.24 5.73 o -2 2 2 13134.77 13507.76 231.41 o -1 2 2 21.86 21.41 3.77 o 0 2 2 1343.10 1562.09 16.03 o 1 2 2 68.69 62.31 6.17 o 2 2 2 8148.74 8102.87 124.53 o 3 2 2 521.75 501.57 15.21 o 4 2 2 1224.25 1148.27 28.49 o 5 2 2 418.44 412.54 19.26 o 6 2 2 440.25 397.44 16.45 o 7 2 2 0.69 8.28 10.41 o 8 2 2 228.17 251.02 25.34 o 9 2 2 10.62 15.35 31.38 o -9 3 2 38.88 62.93 25.23 o -8 3 2 2.77 9.11 16.97 o -7 3 2 93.75 78.64 16.75 o -6 3 2 131.85 125.80 13.49 o -5 3 2 1801.01 1788.88 52.71 o -4 3 2 1169.37 1266.69 22.74 o -3 3 2 1036.72 1006.40 22.45 o -2 3 2 589.72 554.64 14.03 o -1 3 2 79.19 80.73 5.82 o 0 3 2 2996.41 3620.47 35.70 o 1 3 2 5239.22 5204.89 69.17 o 2 3 2 111.80 105.32 6.18 o 3 3 2 4831.69 4713.08 92.54 o 4 3 2 520.85 580.57 23.40 o 5 3 2 532.70 513.69 19.73 o 6 3 2 34.90 28.15 9.59 o 7 3 2 14.73 32.05 13.52 o 8 3 2 35.60 46.73 22.12 o -8 4 2 89.55 97.41 23.12 o -7 4 2 9.15 13.02 15.58 o -6 4 2 11.25 15.91 11.65 o -5 4 2 461.27 486.39 20.55 o -4 4 2 3992.88 3850.22 81.69 o -3 4 2 4439.31 4438.45 70.92 o -2 4 2 976.12 939.36 15.08 o -1 4 2 2617.70 2628.18 38.10 o 0 4 2 722.25 835.16 21.39 o 1 4 2 538.83 505.11 13.21 o 2 4 2 9311.27 9307.74 90.19 o 3 4 2 866.29 901.51 18.78 o 6 4 2 576.17 606.76 25.27 o 7 4 2 85.63 115.08 20.08 o 8 4 2 3.02 29.26 21.44 o -8 5 2 2.25 38.72 30.71 o -7 5 2 14.03 26.22 16.51 o -6 5 2 110.19 102.15 11.54 o -5 5 2 1796.81 1698.85 33.71 o -4 5 2 232.97 263.45 19.39 o -3 5 2 46.24 51.67 7.05 o -2 5 2 467.15 469.08 12.16 o -1 5 2 2468.38 2398.23 28.04 o 0 5 2 24.22 27.23 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