#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210452.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_2210452_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-\k^3^N,N',N'']zinc(II) ; _journal_coeditor_code YM2007 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2047 _journal_page_last m2049 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.091 _cell_angle_gamma 90.000 _cell_length_a 10.1467 _cell_length_b 23.5611 _cell_length_c 13.7757 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file ym2007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hhs44 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.05 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2042.71 2084.95 65.47 o 2 0 0 562.40 523.78 13.01 o 3 0 0 45.87 46.47 8.28 o 4 0 0 3246.32 3196.16 53.58 o 5 0 0 963.73 928.61 36.45 o 6 0 0 8.00 -25.58 17.05 o 7 0 0 6692.77 6227.31 122.47 o 8 0 0 1.52 11.40 27.11 o 9 0 0 395.31 396.94 36.34 o 10 0 0 1887.66 1867.37 63.36 o 11 0 0 264.36 218.11 46.94 o 12 0 0 354.67 417.55 81.41 o 1 1 0 21855.47 22210.63 311.19 o 2 1 0 4440.12 4218.22 51.48 o 3 1 0 824.67 818.23 12.53 o 4 1 0 4034.22 3916.89 42.20 o 5 1 0 384.06 421.30 16.09 o 6 1 0 1022.58 994.52 22.58 o 7 1 0 350.49 401.25 18.74 o 8 1 0 1400.70 1414.24 31.80 o 9 1 0 169.35 156.37 24.95 o 10 1 0 622.59 591.77 31.63 o 11 1 0 159.97 99.50 32.95 o 12 1 0 33.18 28.18 57.46 o 1 2 0 647.02 663.78 12.23 o 2 2 0 825.31 836.57 12.57 o 3 2 0 2557.14 2504.01 28.44 o 4 2 0 24.56 43.93 8.07 o 5 2 0 894.06 991.48 25.18 o 6 2 0 455.79 578.44 16.05 o 7 2 0 0.16 0.38 16.11 o 8 2 0 342.20 375.48 22.43 o 9 2 0 340.26 307.04 25.49 o 10 2 0 19.19 30.69 28.38 o 11 2 0 7.06 -23.32 32.45 o 12 2 0 5.61 -60.80 41.49 o 1 3 0 2145.27 2132.50 27.69 o 2 3 0 2589.04 2743.61 33.55 o 3 3 0 204.97 212.29 7.92 o 4 3 0 2785.92 2695.94 33.30 o 5 3 0 558.75 592.37 13.98 o 6 3 0 1093.05 1151.19 29.25 o 7 3 0 548.52 591.28 30.75 o 8 3 0 2489.07 2439.79 44.01 o 9 3 0 1092.04 1148.62 33.13 o 10 3 0 255.64 240.76 33.27 o 11 3 0 6.99 2.97 33.28 o 12 3 0 19.64 -78.98 52.65 o 0 4 0 22225.89 22801.39 442.48 o 1 4 0 7956.82 7958.23 98.49 o 2 4 0 39.04 63.74 6.53 o 3 4 0 1610.40 1610.46 21.27 o 4 4 0 1546.71 1522.44 20.84 o 5 4 0 2917.57 2673.56 33.05 o 6 4 0 697.67 706.34 17.93 o 7 4 0 4068.72 3923.34 55.43 o 8 4 0 158.29 166.96 22.43 o 9 4 0 454.04 428.64 29.13 o 10 4 0 360.35 348.07 33.88 o 11 4 0 90.39 61.82 35.27 o 12 4 0 129.75 63.33 44.12 o 1 5 0 15399.80 14831.86 176.02 o 2 5 0 1310.63 1411.04 20.57 o 3 5 0 9.97 27.79 8.13 o 4 5 0 1341.21 1240.53 19.27 o 5 5 0 866.94 1001.50 24.27 o 6 5 0 16.57 -1.49 14.85 o 7 5 0 231.40 244.98 20.69 o 8 5 0 4159.32 4008.44 85.72 o 9 5 0 1039.42 999.25 34.76 o 10 5 0 1072.35 1073.54 42.41 o 11 5 0 53.91 31.64 38.36 o 12 5 0 26.60 -7.75 37.30 o 0 6 0 94.75 115.57 9.11 o 1 6 0 73129.58 78078.14 886.69 o 2 6 0 1826.51 1738.87 25.58 o 3 6 0 5027.13 4894.87 59.12 o 4 6 0 113.82 130.56 10.07 o 5 6 0 112.99 117.83 11.90 o 6 6 0 150.73 144.09 15.87 o 7 6 0 50.51 10.51 28.29 o 8 6 0 3.89 -26.64 23.28 o 9 6 0 80.63 70.48 28.38 o 10 6 0 409.17 452.71 37.07 o 11 6 0 48.23 -35.87 41.32 o 12 6 0 1.93 -45.73 43.25 o 1 7 0 36532.36 36289.61 413.42 o 2 7 0 2406.52 2388.61 31.04 o 3 7 0 174.94 146.22 9.34 o 4 7 0 291.80 269.32 12.19 o 5 7 0 99.72 165.04 13.81 o 6 7 0 1042.36 1146.27 26.77 o 7 7 0 134.67 105.22 23.00 o 8 7 0 339.80 352.87 28.01 o 9 7 0 330.12 311.88 30.48 o 10 7 0 49.92 36.79 33.60 o 11 7 0 128.07 109.00 41.32 o 12 7 0 6.17 1.90 58.18 o 0 8 0 3798.70 3728.40 59.27 o 1 8 0 2997.76 2986.54 35.92 o 2 8 0 63.32 101.14 9.16 o 3 8 0 2687.50 2820.53 37.33 o 4 8 0 214.94 187.96 12.48 o 5 8 0 2644.87 2592.21 39.10 o 6 8 0 147.87 142.82 19.06 o 7 8 0 1160.54 1203.98 33.30 o 8 8 0 396.83 437.72 29.79 o 9 8 0 1205.61 1212.79 39.46 o 10 8 0 464.34 491.43 42.18 o 11 8 0 204.82 144.67 42.48 o 12 8 0 148.32 118.58 56.38 o 1 9 0 5057.37 4741.96 52.89 o 2 9 0 3700.32 3491.77 45.71 o 3 9 0 16.71 54.66 11.72 o 4 9 0 11287.25 11166.04 131.28 o 5 9 0 1671.66 1695.21 30.91 o 6 9 0 2267.78 2153.00 39.50 o 7 9 0 357.12 390.36 29.99 o 8 9 0 58.01 71.72 28.02 o 9 9 0 43.62 -3.44 31.10 o 10 9 0 126.51 123.26 37.64 o 11 9 0 300.73 362.09 45.11 o 12 9 0 13.97 47.20 62.79 o 0 10 0 1089.90 1149.46 25.93 o 1 10 0 6348.08 6273.72 68.88 o 2 10 0 1978.14 2254.90 32.16 o 3 10 0 73.04 75.75 11.35 o 4 10 0 554.81 599.64 18.16 o 5 10 0 684.72 738.83 22.94 o 6 10 0 187.82 146.95 20.98 o 7 10 0 64.22 106.38 25.91 o 8 10 0 394.10 375.68 31.59 o 9 10 0 84.85 76.63 36.50 o 10 10 0 3.28 -36.97 39.00 o 11 10 0 0.71 -16.16 44.59 o 12 10 0 17.10 -13.03 224.07 o 1 11 0 2711.79 2759.72 34.25 o 2 11 0 242.13 323.69 14.14 o 3 11 0 2415.81 2321.41 36.53 o 4 11 0 1365.19 1397.03 28.39 o 5 11 0 20.75 11.86 19.11 o 6 11 0 1317.69 1370.62 34.15 o 7 11 0 870.95 899.62 33.34 o 8 11 0 649.68 734.74 38.91 o 9 11 0 213.34 187.29 45.88 o 10 11 0 69.64 20.63 40.66 o 11 11 0 106.14 96.35 51.09 o 0 12 0 3651.65 3365.27 57.41 o 1 12 0 5.09 -13.92 11.60 o 2 12 0 3906.87 3681.90 45.87 o 3 12 0 1296.46 1174.93 25.27 o 4 12 0 701.53 778.15 25.40 o 5 12 0 1957.31 1905.46 36.93 o 6 12 0 55.99 86.04 23.39 o 7 12 0 899.74 1007.36 37.44 o 8 12 0 651.12 734.98 38.21 o 9 12 0 663.78 691.43 42.99 o 10 12 0 277.88 252.81 42.78 o 11 12 0 73.97 82.84 59.63 o 1 13 0 4528.71 4508.89 52.61 o 2 13 0 476.18 530.06 21.07 o 3 13 0 152.13 149.54 18.16 o 4 13 0 1975.66 1956.03 40.27 o 5 13 0 5.52 -31.59 21.06 o 6 13 0 51.77 45.59 23.74 o 7 13 0 533.07 530.64 34.55 o 8 13 0 93.05 64.11 35.61 o 9 13 0 132.54 138.97 39.13 o 10 13 0 22.47 -7.65 47.52 o 11 13 0 324.85 249.83 56.72 o 0 14 0 77.99 70.94 20.11 o 1 14 0 1225.61 1288.90 24.80 o 2 14 0 40.05 43.99 17.43 o 3 14 0 1088.64 1103.79 26.74 o 4 14 0 78.13 61.07 20.72 o 5 14 0 19.64 5.36 22.17 o 6 14 0 802.08 818.98 32.44 o 7 14 0 108.92 119.29 33.49 o 8 14 0 1.88 29.76 37.46 o 9 14 0 18.77 -61.60 41.07 o 10 14 0 0.61 -5.86 48.10 o 11 14 0 11.98 101.72 99.04 o 1 15 0 2539.80 2583.19 38.81 o 2 15 0 2242.79 2291.06 39.73 o 3 15 0 592.02 609.58 24.03 o 4 15 0 9.20 -13.10 21.97 o 5 15 0 1.60 -2.74 24.48 o 6 15 0 132.69 94.50 28.53 o 7 15 0 160.00 111.44 34.86 o 8 15 0 432.71 397.55 41.01 o 9 15 0 189.88 117.07 44.69 o 10 15 0 356.63 265.15 53.19 o 11 15 0 131.83 58.00 208.64 o 0 16 0 3276.54 3165.03 59.30 o 1 16 0 1091.67 1140.18 35.23 o 2 16 0 6198.83 5950.25 81.66 o 3 16 0 988.88 971.45 28.38 o 4 16 0 3274.52 3200.05 58.65 o 5 16 0 3518.43 3349.93 59.92 o 6 16 0 11.13 22.13 34.52 o 7 16 0 595.72 661.37 40.76 o 8 16 0 313.15 248.73 42.48 o 9 16 0 688.38 566.25 50.88 o 10 16 0 59.38 26.90 63.66 o 1 17 0 2777.55 2659.06 56.56 o 2 17 0 18.84 33.81 22.37 o 3 17 0 59.57 56.32 24.88 o 4 17 0 897.91 875.01 33.73 o 5 17 0 550.79 596.79 41.20 o 6 17 0 3021.20 2739.84 59.16 o 7 17 0 6.40 -37.27 41.45 o 8 17 0 175.26 215.37 45.25 o 9 17 0 41.57 -36.57 48.56 o 10 17 0 103.14 17.31 57.38 o 0 18 0 202.99 193.00 35.30 o 1 18 0 123.41 91.59 25.25 o 2 18 0 165.21 139.59 24.97 o 3 18 0 1312.71 1379.46 39.99 o 4 18 0 155.66 65.36 30.73 o 5 18 0 65.65 1.06 30.69 o 6 18 0 24.74 15.67 35.67 o 7 18 0 19.54 2.64 41.26 o 8 18 0 37.17 -11.85 46.17 o 9 18 0 19.56 -41.23 55.64 o 10 18 0 87.36 18.08 202.61 o 1 19 0 352.96 363.24 31.92 o 2 19 0 138.98 91.08 26.90 o 3 19 0 1738.86 1846.60 45.60 o 4 19 0 245.47 258.47 33.47 o 5 19 0 333.31 282.68 35.36 o 6 19 0 20.64 -23.56 38.12 o 7 19 0 7.88 -63.68 42.45 o 8 19 0 327.73 218.92 50.71 o 9 19 0 10.25 26.84 58.01 o 0 20 0 1026.18 1007.13 56.47 o 1 20 0 10.03 -2.82 31.13 o 2 20 0 1809.30 1900.45 50.28 o 3 20 0 573.28 640.88 35.61 o 4 20 0 254.19 169.96 34.46 o 5 20 0 5.59 11.95 35.17 o 6 20 0 297.65 245.49 42.09 o 7 20 0 291.40 233.16 49.14 o 8 20 0 2.63 -32.91 51.87 o 9 20 0 215.30 81.22 65.64 o 1 21 0 712.31 713.02 44.66 o 2 21 0 69.67 8.61 41.78 o 3 21 0 29.26 -0.63 37.10 o 4 21 0 306.25 284.99 37.38 o 5 21 0 40.22 30.91 37.57 o 6 21 0 760.56 732.00 47.22 o 7 21 0 6.61 -49.98 49.00 o 8 21 0 21.26 -33.85 57.90 o 9 21 0 145.27 203.37 196.59 o 0 22 0 47.90 110.56 66.36 o 1 22 0 23.43 -25.30 44.02 o 2 22 0 8.13 -44.49 40.31 o 3 22 0 266.72 233.42 44.38 o 4 22 0 56.25 -7.53 39.43 o 5 22 0 4.69 -59.03 39.35 o 6 22 0 0.19 -54.24 45.85 o 7 22 0 5.30 -24.27 54.87 o 8 22 0 128.64 76.97 73.04 o 1 23 0 102.36 116.93 44.86 o 2 23 0 76.98 43.70 46.81 o 3 23 0 104.27 60.50 45.21 o 4 23 0 13.15 -71.80 47.87 o 5 23 0 5.23 31.78 44.85 o 6 23 0 216.27 167.43 53.45 o 7 23 0 42.26 48.68 60.78 o 8 23 0 58.50 -56.57 103.01 o 0 24 0 153.95 200.65 70.72 o 1 24 0 27.03 -28.17 50.28 o 2 24 0 622.97 774.90 64.03 o 3 24 0 3.72 -27.90 69.94 o 4 24 0 1.43 8.72 56.97 o 5 24 0 491.78 326.48 58.25 o 6 24 0 29.69 23.57 59.31 o 7 24 0 230.42 204.27 76.92 o 1 25 0 184.39 205.42 55.31 o 2 25 0 391.78 531.82 69.75 o 3 25 0 116.42 83.08 56.45 o 4 25 0 50.64 32.24 76.21 o 5 25 0 114.78 87.05 60.27 o 6 25 0 289.61 350.39 74.38 o 7 25 0 42.45 49.53 99.68 o 0 26 0 125.95 -38.29 77.79 o 1 26 0 47.10 57.85 63.44 o 2 26 0 0.71 -1.83 66.12 o 3 26 0 67.02 12.65 81.71 o 4 26 0 62.31 -129.23 86.16 o 5 26 0 13.90 -74.86 74.89 o 6 26 0 16.80 -76.77 98.14 o 1 27 0 16.70 -22.34 65.81 o 2 27 0 388.72 191.31 80.43 o 3 27 0 82.11 -9.53 101.10 o 4 27 0 19.40 79.07 77.95 o 5 27 0 55.82 75.44 91.77 o 0 28 0 57.83 257.63 145.36 o 1 28 0 179.35 74.84 109.15 o 2 28 0 329.06 372.43 86.61 o 3 28 0 175.46 47.83 86.76 o 4 28 0 4.84 167.40 105.15 o 1 29 0 8.30 -124.19 107.08 o 2 29 0 68.33 95.27 94.80 o 3 29 0 96.16 18.96 271.53 o 1 30 0 3.64 51.21 189.80 o -12 1 1 240.16 183.32 56.17 o -11 1 1 412.95 456.13 44.43 o -10 1 1 0.12 9.60 33.52 o -9 1 1 197.55 206.65 21.23 o -8 1 1 1829.77 1836.48 34.81 o -7 1 1 388.93 428.20 17.66 o -6 1 1 1704.33 1670.50 35.07 o -5 1 1 986.14 1097.76 23.48 o -4 1 1 14045.55 13753.77 168.52 o -3 1 1 2102.62 2060.91 27.54 o -2 1 1 6932.70 6895.51 81.49 o -1 1 1 3121.63 3210.45 42.06 o 0 1 1 21175.57 18481.47 553.33 o 1 1 1 1746.64 1667.61 23.18 o 2 1 1 2143.75 2095.96 26.35 o 3 1 1 3110.94 2881.08 34.91 o 4 1 1 1124.40 1065.25 16.04 o 5 1 1 2696.94 2684.14 32.03 o 6 1 1 356.27 438.57 17.00 o 7 1 1 597.66 624.65 22.57 o 8 1 1 595.28 626.34 26.53 o 9 1 1 652.15 574.66 30.33 o 10 1 1 405.10 461.07 33.56 o 11 1 1 1.66 20.95 37.44 o 12 1 1 73.99 73.65 45.26 o -12 2 1 348.75 337.76 53.85 o -11 2 1 41.73 -13.67 44.49 o -10 2 1 1296.45 1285.69 46.17 o -9 2 1 184.63 116.78 21.45 o -8 2 1 826.98 916.29 31.21 o -7 2 1 2135.35 2066.49 41.83 o -6 2 1 304.44 297.64 14.33 o -5 2 1 4243.89 4145.68 50.09 o -4 2 1 499.82 602.98 18.68 o -3 2 1 9130.13 8901.93 102.09 o -2 2 1 1298.33 1280.82 16.13 o -1 2 1 7422.26 7340.98 99.28 o 0 2 1 41731.64 45449.25 701.59 o 1 2 1 27761.92 27925.64 356.38 o 2 2 1 10488.96 9728.95 112.58 o 3 2 1 189.49 200.02 7.70 o 4 2 1 14099.64 13561.74 145.32 o 5 2 1 562.62 535.26 13.81 o 6 2 1 2356.82 2314.76 35.12 o 7 2 1 2125.00 2068.82 36.16 o 8 2 1 1582.83 1595.09 38.43 o 9 2 1 2098.83 2085.13 52.14 o 10 2 1 21.61 -18.45 31.50 o 11 2 1 393.14 400.64 47.96 o 12 2 1 45.30 23.71 44.12 o -12 3 1 6.18 42.14 49.99 o -11 3 1 233.25 272.81 44.00 o -10 3 1 57.02 22.54 24.39 o -9 3 1 967.83 1030.55 30.38 o -8 3 1 443.49 481.86 23.79 o -7 3 1 806.06 871.71 28.18 o -6 3 1 681.89 685.09 15.96 o -5 3 1 96.12 60.80 9.94 o -4 3 1 8654.09 8489.45 93.68 o -3 3 1 5306.78 5168.00 57.56 o -2 3 1 16616.92 16162.57 191.33 o -1 3 1 9533.26 9355.63 116.19 o 0 3 1 2162.00 2117.25 29.65 o 1 3 1 4658.12 4349.18 51.12 o 2 3 1 1920.15 1842.26 23.98 o 3 3 1 2498.44 2382.73 29.85 o 4 3 1 2707.68 2854.01 33.48 o 5 3 1 4062.10 4064.03 45.30 o 6 3 1 510.59 510.93 17.69 o 7 3 1 10.56 10.68 18.90 o 8 3 1 2554.64 2450.53 44.85 o 9 3 1 173.16 148.03 28.45 o 10 3 1 593.15 523.76 36.45 o 11 3 1 64.03 35.61 37.38 o 12 3 1 55.02 68.73 44.31 o -12 4 1 66.90 96.81 57.70 o -11 4 1 1.75 -43.76 44.20 o -10 4 1 424.54 325.12 27.69 o -9 4 1 283.11 285.74 24.77 o -8 4 1 80.96 121.05 20.05 o -7 4 1 490.50 496.39 19.82 o -6 4 1 10.45 20.81 12.51 o -5 4 1 206.16 271.90 13.51 o -4 4 1 76.05 65.06 8.99 o -3 4 1 1001.33 1010.47 15.04 o -2 4 1 31323.44 32278.02 380.71 o -1 4 1 7935.07 7533.92 94.15 o 0 4 1 177.26 184.41 5.83 o 1 4 1 88.36 124.49 5.80 o 2 4 1 2694.28 2676.78 33.46 o 3 4 1 190.29 246.99 9.30 o 4 4 1 170.01 137.50 10.34 o 5 4 1 19.60 5.58 10.57 o 6 4 1 72.26 49.95 15.13 o 7 4 1 1539.31 1519.99 30.86 o 8 4 1 115.44 98.71 23.02 o 9 4 1 13.03 -20.34 27.56 o 10 4 1 26.73 -51.28 35.79 o 11 4 1 11.77 -33.78 38.12 o 12 4 1 17.62 -58.51 43.22 o -12 5 1 44.05 62.45 60.81 o -11 5 1 110.71 104.73 39.06 o -10 5 1 147.95 108.30 28.34 o -9 5 1 59.55 47.31 25.19 o -8 5 1 102.34 104.59 23.11 o -7 5 1 728.22 751.89 24.93 o -6 5 1 447.40 445.41 16.92 o -5 5 1 2955.75 2961.77 36.98 o -4 5 1 6238.16 6052.20 66.22 o -3 5 1 372.10 369.50 9.48 o -2 5 1 53031.25 55396.76 652.56 o -1 5 1 78.76 87.41 6.54 o 0 5 1 1671.72 1678.72 19.97 o 1 5 1 1918.99 1972.28 23.76 o 2 5 1 1282.74 1228.18 17.82 o 3 5 1 9611.87 9174.25 107.54 o 4 5 1 78.07 57.79 10.45 o 5 5 1 1281.62 1305.88 26.13 o 6 5 1 312.41 302.05 17.95 o 7 5 1 1240.90 1310.28 30.77 o 8 5 1 1229.18 1275.09 34.11 o 9 5 1 273.20 189.83 31.91 o 10 5 1 3.15 -30.49 35.08 o 11 5 1 159.53 148.02 41.23 o 12 5 1 21.84 -41.65 48.66 o -12 6 1 110.03 68.31 58.71 o -11 6 1 79.30 71.30 40.89 o -10 6 1 2231.17 2199.94 64.44 o -9 6 1 90.37 70.31 28.49 o -8 6 1 513.28 573.11 27.68 o -7 6 1 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