#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215382.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_2215382_Fobs loop_ _publ_author_name 'G\"orls, Helmar' 'G\"unther, Wolfgang' 'Notni, Johannes' 'Anders, Ernst' _publ_section_title ; (p-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II) ; _journal_coeditor_code BT2507 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2545 _journal_volume 63 _journal_year 2007 _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 101.675 _cell_angle_gamma 90.000 _cell_length_a 16.2448 _cell_length_b 12.3442 _cell_length_c 17.3988 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bt2507Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.57 _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 35.21 8.62 8.62 o 4 0 0 450.85 469.66 25.85 o 6 0 0 6200.26 5610.11 135.73 o 8 0 0 9481.96 9388.96 226.21 o 10 0 0 311.89 342.55 64.63 o 12 0 0 407.14 370.56 58.17 o 14 0 0 176.81 202.52 68.94 o 16 0 0 34.37 25.85 94.79 o 18 0 0 820.05 973.80 159.43 o 20 0 0 18.76 94.79 267.15 o 2 1 0 18805.69 15769.75 2125.34 o 3 1 0 6788.10 6297.20 128.19 o 4 1 0 2633.90 2593.16 50.63 o 5 1 0 1464.20 1449.29 31.20 o 6 1 0 6.12 8.29 19.63 o 7 1 0 1576.67 1818.64 39.61 o 8 1 0 3890.39 3855.87 100.18 o 9 1 0 1478.61 1733.87 44.18 o 10 1 0 2764.38 2730.41 63.21 o 11 1 0 0.43 -10.90 37.11 o 12 1 0 36.26 22.47 38.82 o 13 1 0 131.63 151.26 46.93 o 14 1 0 751.68 774.16 53.32 o 15 1 0 271.74 276.62 58.28 o 16 1 0 2436.14 2381.48 94.79 o 17 1 0 51.74 54.69 78.02 o 18 1 0 426.12 450.08 123.55 o 19 1 0 116.00 164.15 136.66 o 20 1 0 1.80 -28.45 134.03 o 0 2 0 20188.45 17955.55 1007.19 o 1 2 0 22182.68 20885.20 421.02 o 2 2 0 14279.30 13144.49 281.15 o 3 2 0 787.14 825.99 21.54 o 4 2 0 290.45 267.50 14.41 o 5 2 0 1953.80 2285.85 42.66 o 6 2 0 25804.56 26437.18 933.94 o 7 2 0 672.25 898.48 28.94 o 8 2 0 2423.52 2406.50 50.27 o 9 2 0 422.38 428.14 30.47 o 10 2 0 447.45 449.31 40.93 o 11 2 0 881.52 947.56 44.77 o 12 2 0 1363.92 1332.52 48.75 o 13 2 0 0.65 12.22 46.00 o 14 2 0 386.31 383.50 50.27 o 15 2 0 249.62 151.20 58.28 o 16 2 0 41.54 72.40 63.49 o 17 2 0 1.85 47.92 86.18 o 18 2 0 1367.99 1507.13 137.15 o 19 2 0 35.31 54.07 117.88 o 20 2 0 233.75 318.85 154.16 o 1 3 0 4632.29 4624.16 85.82 o 2 3 0 4962.58 4986.41 92.93 o 3 3 0 234.85 268.42 16.55 o 4 3 0 771.81 684.35 40.93 o 5 3 0 2090.79 2284.97 43.24 o 6 3 0 57.81 65.90 18.28 o 7 3 0 1091.38 1089.07 33.51 o 8 3 0 3517.58 3541.18 88.33 o 9 3 0 5473.19 5621.05 114.18 o 10 3 0 3040.04 3175.77 70.03 o 11 3 0 530.40 509.43 47.54 o 12 3 0 1009.64 1035.07 50.00 o 13 3 0 88.10 64.56 46.30 o 14 3 0 781.41 732.86 56.12 o 15 3 0 2028.37 1880.22 70.03 o 16 3 0 1710.51 1587.48 71.60 o 17 3 0 738.60 850.41 90.55 o 18 3 0 201.77 275.74 107.65 o 19 3 0 71.12 81.55 136.96 o 20 3 0 65.44 0.95 134.51 o 0 4 0 7718.71 7779.61 219.75 o 1 4 0 18462.88 17496.40 289.87 o 2 4 0 828.03 851.26 18.28 o 3 4 0 537.60 523.09 18.31 o 4 4 0 610.07 652.70 36.63 o 5 4 0 571.91 745.68 51.71 o 6 4 0 7398.94 7316.67 142.19 o 7 4 0 10431.97 11153.62 508.44 o 8 4 0 164.87 89.81 26.37 o 9 4 0 0.64 6.61 32.73 o 10 4 0 616.77 576.18 54.94 o 11 4 0 31.61 13.36 44.46 o 12 4 0 5444.78 5450.43 137.88 o 13 4 0 45.15 25.93 43.40 o 14 4 0 2804.84 2770.79 114.18 o 15 4 0 288.13 277.85 55.59 o 16 4 0 21.20 49.53 68.79 o 17 4 0 80.71 140.27 86.92 o 18 4 0 479.06 539.99 112.87 o 19 4 0 115.11 84.32 122.06 o 20 4 0 185.12 204.20 139.76 o 1 5 0 4514.21 4204.21 71.94 o 2 5 0 853.49 762.14 46.32 o 3 5 0 6986.97 7228.46 140.04 o 4 5 0 5006.96 4600.70 142.19 o 5 5 0 72.80 96.92 26.32 o 6 5 0 8478.96 8394.34 208.98 o 7 5 0 200.31 205.75 22.85 o 8 5 0 961.32 894.11 33.41 o 9 5 0 2415.69 2509.76 57.89 o 10 5 0 2984.55 3138.56 145.42 o 11 5 0 389.01 358.94 48.47 o 12 5 0 3.34 -10.77 42.33 o 13 5 0 174.71 149.60 44.92 o 14 5 0 5.56 17.24 48.75 o 15 5 0 645.41 697.64 64.63 o 16 5 0 58.14 39.91 70.35 o 17 5 0 905.13 972.11 87.43 o 18 5 0 0.43 43.97 131.97 o 19 5 0 5.24 -42.56 122.69 o 0 6 0 327.62 458.89 17.24 o 1 6 0 2602.79 2429.49 43.46 o 2 6 0 476.40 449.74 11.35 o 3 6 0 1.42 2.46 10.34 o 4 6 0 1063.38 940.06 29.08 o 5 6 0 166.99 114.61 16.55 o 6 6 0 3247.68 3383.72 129.27 o 7 6 0 4093.51 4142.46 78.18 o 8 6 0 1406.33 1358.84 66.79 o 9 6 0 194.64 230.76 33.39 o 10 6 0 184.29 199.71 36.74 o 11 6 0 838.04 898.40 49.55 o 12 6 0 978.60 995.69 47.97 o 13 6 0 447.23 471.35 51.53 o 14 6 0 544.93 581.82 58.28 o 15 6 0 161.42 157.01 61.35 o 16 6 0 2.10 -9.90 79.04 o 17 6 0 235.37 293.36 82.82 o 18 6 0 269.11 380.91 115.28 o 19 6 0 3.12 -23.70 196.05 o 1 7 0 512.05 646.33 15.08 o 2 7 0 4693.01 4722.91 305.93 o 3 7 0 1075.48 982.27 72.17 o 4 7 0 3348.29 3356.91 182.05 o 5 7 0 3701.46 3512.80 93.72 o 6 7 0 191.47 187.06 23.70 o 7 7 0 348.71 279.86 37.70 o 8 7 0 172.77 168.60 27.29 o 9 7 0 2968.75 2998.43 77.56 o 10 7 0 24.96 43.54 36.47 o 11 7 0 1701.19 1747.49 62.48 o 12 7 0 0.56 -18.50 42.57 o 13 7 0 159.89 123.07 53.01 o 14 7 0 16.48 5.43 58.59 o 15 7 0 84.50 143.59 62.55 o 16 7 0 31.65 36.63 112.03 o 17 7 0 111.23 202.96 92.23 o 18 7 0 37.75 26.20 116.41 o 0 8 0 3572.82 4082.63 112.03 o 1 8 0 11.20 12.93 8.62 o 2 8 0 10.48 31.66 17.24 o 3 8 0 692.56 744.58 30.16 o 4 8 0 91.21 85.24 13.46 o 5 8 0 1076.75 1073.15 37.70 o 6 8 0 234.80 188.31 23.70 o 7 8 0 2573.98 2439.24 60.04 o 8 8 0 234.89 190.45 26.92 o 9 8 0 2.84 -22.45 31.47 o 10 8 0 1190.91 1026.29 89.41 o 11 8 0 1910.33 1941.36 78.64 o 12 8 0 153.64 148.65 41.13 o 13 8 0 1318.85 1527.31 72.17 o 14 8 0 405.35 376.32 54.06 o 15 8 0 199.11 185.60 74.28 o 16 8 0 45.98 -2.13 80.57 o 17 8 0 260.74 320.54 85.93 o 1 9 0 774.32 777.75 17.24 o 2 9 0 284.48 299.46 10.77 o 3 9 0 2746.48 2843.56 78.64 o 4 9 0 331.17 289.82 26.93 o 5 9 0 1098.63 1264.26 29.68 o 6 9 0 92.04 108.26 18.63 o 7 9 0 3.84 -8.62 19.80 o 8 9 0 47.68 41.55 26.37 o 9 9 0 9.52 15.47 28.98 o 10 9 0 70.62 65.08 36.18 o 11 9 0 503.89 534.16 42.92 o 12 9 0 0.27 -6.46 41.13 o 13 9 0 14.67 11.90 50.20 o 14 9 0 89.28 100.18 54.84 o 15 9 0 167.24 171.26 86.07 o 16 9 0 1.87 -30.20 94.64 o 17 9 0 32.53 13.84 109.19 o 0 10 0 1.22 2.15 12.93 o 1 10 0 871.02 827.30 30.16 o 2 10 0 267.65 271.46 28.01 o 3 10 0 6.62 -6.46 34.47 o 4 10 0 2.46 2.15 27.71 o 5 10 0 58.49 60.31 10.34 o 6 10 0 4.08 4.72 15.94 o 7 10 0 1133.79 1142.07 35.58 o 8 10 0 530.06 548.53 40.93 o 9 10 0 0.28 0.06 26.63 o 10 10 0 420.57 383.70 40.35 o 11 10 0 1125.82 1213.18 51.80 o 12 10 0 28.97 24.78 41.13 o 13 10 0 622.67 660.46 58.52 o 14 10 0 27.26 34.68 74.91 o 15 10 0 64.37 72.79 85.65 o 16 10 0 8.18 28.19 140.25 o 1 11 0 1115.08 1057.82 56.01 o 2 11 0 554.58 557.99 32.32 o 3 11 0 1816.16 1958.37 62.48 o 4 11 0 22.84 -2.15 28.01 o 5 11 0 2197.51 2365.44 103.41 o 6 11 0 59.28 74.33 15.08 o 7 11 0 87.68 89.53 16.76 o 8 11 0 61.94 63.16 26.37 o 9 11 0 396.60 392.15 27.42 o 10 11 0 0.67 -1.65 32.09 o 11 11 0 91.74 113.44 38.82 o 12 11 0 19.02 28.80 48.36 o 13 11 0 69.61 90.56 83.06 o 14 11 0 7.59 -28.01 140.04 o 1 12 0 1227.34 1342.20 43.09 o 2 12 0 522.58 557.99 28.01 o 3 12 0 399.05 383.49 30.16 o 4 12 0 43.31 21.54 40.93 o 5 12 0 134.23 146.50 40.93 o 6 12 0 5.48 11.46 35.20 o 7 12 0 1183.46 1119.88 48.56 o 8 12 0 4.18 2.95 14.41 o 9 12 0 13.71 6.74 33.00 o 10 12 0 68.99 71.49 79.59 o 11 12 0 345.25 365.97 110.71 o 12 12 0 15.85 0.53 85.58 o 13 12 0 119.30 161.58 187.43 o 2 13 0 35.97 38.78 17.24 o 3 13 0 164.18 217.60 30.16 o 4 13 0 158.56 157.27 34.47 o 5 13 0 3.33 10.77 49.55 o 6 13 0 63.08 94.79 60.32 o 7 13 0 515.93 482.68 47.10 o 8 13 0 18.66 -4.62 46.54 o 9 13 0 597.50 591.28 85.10 o 10 13 0 0.76 3.71 65.03 o 11 13 0 13.84 2.78 81.41 o 12 13 0 0.70 -4.26 93.61 o 4 14 0 132.25 96.95 49.55 o 5 14 0 82.46 68.94 49.55 o 6 14 0 64.64 112.03 84.02 o 7 14 0 559.64 685.11 107.72 o 8 14 0 1.70 -25.85 81.87 o -19 0 1 1.41 -4.31 161.58 o -17 0 1 2333.71 2225.52 127.11 o -15 0 1 2987.39 3291.95 133.57 o -13 0 1 61.92 112.03 71.10 o -11 0 1 1376.37 1240.95 62.48 o -9 0 1 24031.15 25144.23 659.25 o -7 0 1 1777.82 1637.36 53.86 o -5 0 1 507.43 402.88 25.85 o -3 0 1 126.54 144.35 17.24 o 3 0 1 65.95 114.18 15.08 o 5 0 1 1392.38 1417.61 47.40 o 7 0 1 6225.64 6370.62 152.96 o 9 0 1 6403.99 6577.44 168.04 o 11 0 1 1704.58 1626.59 68.94 o 13 0 1 1770.11 1617.97 79.71 o 15 0 1 4547.76 4080.47 168.04 o 17 0 1 2617.18 2904.16 187.43 o 19 0 1 1.79 45.24 172.35 o -20 1 1 0.17 -14.62 148.66 o -19 1 1 328.73 416.76 120.32 o -18 1 1 4.01 0.86 101.23 o -17 1 1 445.58 600.52 95.87 o -16 1 1 72.98 56.04 67.78 o -15 1 1 271.73 317.78 63.98 o -14 1 1 292.32 271.06 49.49 o -13 1 1 155.64 165.89 50.27 o -12 1 1 17.12 -1.32 40.79 o -11 1 1 445.19 397.73 36.56 o -10 1 1 5.89 -11.85 30.47 o -9 1 1 1414.00 1294.36 38.82 o -8 1 1 201.52 221.73 25.10 o -7 1 1 13754.19 13724.79 617.24 o -6 1 1 786.58 798.28 25.76 o -5 1 1 1892.62 1850.91 35.78 o -4 1 1 0.11 13.61 13.94 o -3 1 1 336.22 347.34 12.93 o -2 1 1 5007.59 4702.16 113.30 o 1 1 1 13793.67 6788.77 1501.63 o 2 1 1 7083.18 6386.17 129.88 o 3 1 1 3446.24 3594.32 67.78 o 4 1 1 3941.96 4090.07 78.64 o 5 1 1 5903.56 5659.68 100.54 o 6 1 1 1615.83 1788.78 54.94 o 7 1 1 9847.22 9988.77 179.74 o 8 1 1 2306.59 2521.22 52.54 o 9 1 1 26.48 34.30 33.39 o 10 1 1 335.23 331.32 37.99 o 11 1 1 530.44 464.93 39.52 o 12 1 1 431.47 362.96 40.35 o 13 1 1 436.02 431.58 48.46 o 14 1 1 0.68 43.88 51.19 o 15 1 1 851.80 711.09 66.25 o 16 1 1 14.46 25.70 63.49 o 17 1 1 595.85 533.85 114.37 o 18 1 1 117.76 113.88 108.13 o 19 1 1 158.22 172.78 121.84 o 20 1 1 4.46 8.98 135.56 o -20 2 1 60.88 36.10 149.73 o -19 2 1 17.51 23.04 117.18 o -18 2 1 6.53 4.71 102.62 o -17 2 1 2119.94 2358.49 104.04 o -16 2 1 1068.02 1051.27 66.25 o -15 2 1 803.69 887.03 79.71 o -14 2 1 462.58 448.89 53.06 o -13 2 1 123.30 106.51 43.40 o -12 2 1 2061.27 1998.38 84.02 o -11 2 1 3945.84 3761.47 83.62 o -10 2 1 1074.01 1093.50 39.61 o -9 2 1 4942.37 4986.59 96.51 o -8 2 1 1168.54 1068.63 33.51 o -7 2 1 1210.55 1192.48 31.99 o -6 2 1 3737.39 3816.60 69.20 o -5 2 1 7316.25 7256.07 129.38 o -4 2 1 2671.49 2720.11 48.75 o -3 2 1 26772.71 25031.51 670.03 o -2 2 1 573.67 545.33 12.88 o -1 2 1 3608.12 3337.20 81.87 o 0 2 1 337.90 347.63 10.34 o 1 2 1 773.13 805.75 21.54 o 2 2 1 12528.31 12094.46 223.17 o 3 2 1 2243.26 2671.34 60.32 o 4 2 1 130.10 138.51 15.51 o 5 2 1 221.07 222.99 16.76 o 6 2 1 1699.29 1756.74 40.35 o 7 2 1 562.81 442.67 25.76 o 8 2 1 259.39 406.45 27.42 o 9 2 1 4219.71 4184.38 85.27 o 10 2 1 857.84 845.58 40.18 o 11 2 1 3842.56 3922.84 87.11 o 12 2 1 797.10 800.24 44.92 o 13 2 1 612.48 657.80 47.15 o 14 2 1 361.48 333.93 53.68 o 15 2 1 766.64 785.34 62.55 o 16 2 1 1603.17 1451.95 70.83 o 17 2 1 1172.55 1134.31 242.37 o 18 2 1 142.75 103.40 108.72 o 19 2 1 28.71 85.41 121.84 o 20 2 1 26.46 9.69 159.18 o -20 3 1 16.25 48.03 155.25 o -19 3 1 446.70 642.66 141.78 o -18 3 1 180.00 236.21 120.65 o -17 3 1 300.22 270.01 78.02 o -16 3 1 92.92 145.42 59.41 o -15 3 1 531.85 484.63 59.18 o -14 3 1 85.15 43.60 51.53 o -13 3 1 2137.06 2126.75 127.11 o -12 3 1 35.10 38.57 38.82 o -11 3 1 1153.43 1131.02 59.25 o -10 3 1 23.70 55.80 31.20 o -9 3 1 653.05 567.31 37.70 o -8 3 1 5030.40 5283.07 206.82 o -7 3 1 1633.86 1480.31 38.29 o -6 3 1 3948.04 4071.49 72.25 o -5 3 1 2694.03 2594.45 48.68 o -4 3 1 1882.09 2081.15 70.02 o -3 3 1 3383.29 3476.93 72.13 o -2 3 1 1179.93 1157.20 22.05 o -1 3 1 18859.56 16929.33 312.20 o 0 3 1 82120.84 67636.07 1465.97 o 1 3 1 11303.30 10546.73 202.52 o 2 3 1 5375.78 5484.76 115.79 o 3 3 1 8289.70 8224.81 153.84 o 4 3 1 1142.61 1273.35 27.42 o 5 3 1 2374.73 2321.22 67.86 o 6 3 1 531.38 434.38 43.09 o 7 3 1 5666.12 5645.53 105.11 o 8 3 1 3099.02 3143.22 144.35 o 9 3 1 231.01 245.04 31.88 o 10 3 1 0.35 -1.91 33.41 o 11 3 1 2247.36 2280.28 58.64 o 12 3 1 810.52 815.48 45.70 o 13 3 1 1316.38 1432.68 87.25 o 14 3 1 428.01 359.31 53.68 o 15 3 1 48.92 46.46 54.06 o 16 3 1 19.77 34.72 65.29 o 17 3 1 1036.03 1100.05 86.79 o 18 3 1 68.16 103.58 110.06 o 19 3 1 145.59 185.23 124.81 o 20 3 1 5.16 -25.40 196.92 o -20 4 1 6.73 41.11 191.06 o -19 4 1 2.99 -37.25 140.79 o -18 4 1 232.30 249.57 108.53 o -17 4 1 812.82 909.20 83.63 o -16 4 1 2416.21 2415.40 148.65 o -15 4 1 8.71 -17.80 57.65 o -14 4 1 90.67 112.03 48.75 o -13 4 1 30.83 24.27 45.40 o -12 4 1 59.19 49.55 38.09 o -11 4 1 1793.88 1678.48 59.25 o -10 4 1 1488.29 1433.32 45.63 o -9 4 1 1744.02 1800.55 86.18 o -8 4 1 1717.10 1626.12 43.40 o -7 4 1 335.75 357.17 25.10 o -6 4 1 459.05 491.38 24.78 o -5 4 1 10678.44 10807.84 246.68 o -4 4 1 624.85 660.95 20.68 o -3 4 1 51.11 97.14 10.66 o -2 4 1 474.42 423.09 17.24 o -1 4 1 1842.17 1934.76 52.78 o 0 4 1 2580.94 2725.34 60.32 o 1 4 1 5944.88 5745.07 129.92 o 2 4 1 948.59 1114.96 22.85 o 3 4 1 19879.80 19677.52 499.83 o 4 4 1 1206.78 1306.39 65.71 o 5 4 1 17957.38 18140.31 348.93 o 6 4 1 898.98 892.04 27.29 o 7 4 1 135.52 174.66 28.68 o 8 4 1 2106.64 1960.13 44.92 o 9 4 1 860.25 798.32 36.47 o 10 4 1 1349.56 1334.00 48.11 o 11 4 1 2194.49 2306.95 78.64 o 12 4 1 319.04 340.64 47.62 o 13 4 1 3166.26 3054.22 84.86 o 14 4 1 626.80 546.62 59.41 o 15 4 1 138.29 113.11 54.84 o 16 4 1 1096.25 1064.76 79.59 o 17 4 1 4.05 48.10 80.21 o 18 4 1 428.39 452.17 115.94 o 19 4 1 44.63 47.36 125.12 o -19 5 1 404.81 472.97 126.38 o -18 5 1 226.01 208.48 110.43 o -17 5 1 131.60 190.03 88.64 o -16 5 1 43.26 -32.81 63.21 o -15 5 1 752.63 686.05 68.94 o -14 5 1 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