#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232858.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_2232858_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Spencer, Lara C.' 'Budhai, Asheena' 'Darkwa, James' _publ_section_title ; {1,2-Bis[(3,5-dimethyl-1H-pyrazol-1-yl-\kN^2^)methyl]benzene}dichloridozinc(II) ; _journal_coeditor_code LR2035 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1715 _journal_page_last m1716 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.853 _cell_angle_beta 95.476 _cell_angle_gamma 112.636 _cell_length_a 9.0830 _cell_length_b 10.6375 _cell_length_c 11.9558 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file lr2035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DARKWA84 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.97 _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' 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 5014.71 5312.30 102.72 o 2 0 0 34.67 29.61 0.69 o 3 0 0 414.98 453.27 6.32 o 4 0 0 199.59 181.75 2.76 o 5 0 0 765.28 815.02 9.84 o 6 0 0 10.31 9.67 0.86 o 7 0 0 154.45 151.67 3.45 o 8 0 0 436.68 451.79 7.65 o 9 0 0 211.00 199.79 5.15 o 10 0 0 612.99 658.55 30.44 o -11 1 0 13.77 12.42 4.00 o -10 1 0 30.53 23.20 5.20 o -9 1 0 290.85 297.43 15.48 o -8 1 0 796.43 782.63 11.53 o -7 1 0 14.58 11.39 1.23 o -6 1 0 1479.78 1509.25 17.47 o -5 1 0 498.14 469.17 6.02 o -4 1 0 1620.89 1686.17 18.87 o -3 1 0 1727.08 1884.31 20.81 o -2 1 0 1967.85 2144.28 26.29 o -1 1 0 216.18 236.74 3.05 o 0 1 0 13.31 14.07 0.39 o 1 1 0 4225.09 4692.49 50.92 o 2 1 0 2550.09 2697.12 29.48 o 3 1 0 36.77 56.84 1.81 o 4 1 0 1022.42 1114.61 12.95 o 5 1 0 1071.12 1107.68 13.11 o 6 1 0 1288.55 1250.74 16.87 o 7 1 0 749.17 733.39 12.32 o 8 1 0 2.39 1.83 1.19 o 9 1 0 113.72 126.20 4.86 o 10 1 0 322.52 348.20 9.19 o -11 2 0 13.41 9.58 3.59 o -10 2 0 190.71 204.13 7.03 o -9 2 0 620.45 602.73 10.67 o -8 2 0 295.66 276.40 5.15 o -7 2 0 1731.67 1680.82 19.46 o -6 2 0 779.68 738.39 9.09 o -5 2 0 3399.60 3498.70 42.43 o -4 2 0 4365.91 4648.99 50.57 o -3 2 0 8.12 10.31 0.50 o -2 2 0 267.57 311.80 4.14 o -1 2 0 40.85 58.19 0.96 o 0 2 0 3097.66 3570.83 38.77 o 1 2 0 0.05 -1.05 1.05 o 2 2 0 76.96 66.93 1.32 o 3 2 0 2842.23 3129.38 34.42 o 4 2 0 189.64 170.23 2.81 o 5 2 0 522.79 499.79 6.66 o 6 2 0 480.85 487.25 7.80 o 7 2 0 1133.93 1162.10 16.35 o 8 2 0 343.56 348.23 8.60 o 9 2 0 100.61 97.17 4.53 o -11 3 0 60.16 69.94 5.84 o -10 3 0 832.83 826.71 18.24 o -9 3 0 403.90 400.54 7.74 o -8 3 0 753.96 754.70 19.17 o -7 3 0 8.70 4.99 1.16 o -6 3 0 659.22 615.90 7.75 o -5 3 0 4277.97 4506.96 49.27 o -4 3 0 12.16 4.36 0.81 o -3 3 0 6.30 8.35 0.50 o -2 3 0 751.62 877.12 10.04 o -1 3 0 3552.83 3689.22 47.51 o 0 3 0 3774.11 3996.43 43.40 o 1 3 0 6540.45 6783.35 73.38 o 2 3 0 3840.86 3979.10 43.51 o 3 3 0 92.25 93.55 1.91 o 4 3 0 758.35 739.20 9.21 o 5 3 0 751.80 762.88 9.67 o 6 3 0 1162.65 1103.92 15.54 o 7 3 0 159.05 181.46 4.38 o 8 3 0 140.88 142.62 5.21 o 9 3 0 319.41 346.98 9.29 o -11 4 0 203.73 215.79 9.96 o -10 4 0 591.31 585.67 13.91 o -9 4 0 1371.29 1380.19 27.16 o -8 4 0 292.83 302.33 5.80 o -7 4 0 1526.08 1540.76 17.88 o -6 4 0 446.79 433.90 5.79 o -5 4 0 1.79 2.66 0.65 o -4 4 0 7.78 14.58 0.93 o -3 4 0 985.70 1102.82 12.59 o -2 4 0 24.26 21.49 0.78 o -1 4 0 365.54 455.45 5.81 o 0 4 0 2298.40 2352.39 34.92 o 1 4 0 5832.59 5891.55 63.94 o 2 4 0 4896.25 4910.23 53.70 o 3 4 0 1893.61 1959.61 22.30 o 4 4 0 283.40 272.73 4.28 o 5 4 0 456.86 429.92 7.21 o 6 4 0 41.27 42.04 2.21 o 7 4 0 67.95 74.41 3.71 o 8 4 0 34.72 40.85 4.40 o -11 5 0 7.97 11.37 2.71 o -10 5 0 3.51 1.76 1.90 o -9 5 0 107.49 94.53 4.20 o -8 5 0 29.45 26.85 1.98 o -7 5 0 168.61 162.19 2.96 o -6 5 0 1971.89 1992.60 25.77 o -5 5 0 5330.76 5507.71 60.04 o -4 5 0 820.96 760.59 9.11 o -3 5 0 535.44 509.88 6.34 o -2 5 0 103.12 93.09 1.74 o -1 5 0 394.03 448.58 5.68 o 0 5 0 296.56 360.71 4.82 o 1 5 0 1.37 1.59 0.57 o 2 5 0 1482.51 1457.98 16.93 o 3 5 0 216.89 214.70 3.63 o 4 5 0 138.04 130.65 2.80 o 5 5 0 626.48 650.76 12.12 o 6 5 0 444.84 445.47 11.25 o 7 5 0 159.00 155.61 7.76 o -12 6 0 16.01 18.67 4.15 o -11 6 0 35.12 37.38 3.61 o -10 6 0 247.76 244.28 13.68 o -9 6 0 179.65 174.82 4.57 o -8 6 0 1313.19 1267.99 17.54 o -7 6 0 669.75 682.03 13.42 o -6 6 0 140.07 128.88 2.52 o -5 6 0 1771.66 1766.07 24.21 o -4 6 0 5231.20 5491.58 59.89 o -3 6 0 3076.98 3050.83 33.74 o -2 6 0 332.50 330.01 4.53 o -1 6 0 8.98 14.06 1.90 o 0 6 0 49.34 44.52 1.37 o 1 6 0 32.74 29.64 1.26 o 2 6 0 761.57 756.89 9.62 o 3 6 0 42.59 37.47 1.86 o 4 6 0 33.43 34.83 3.34 o 5 6 0 753.34 771.07 36.19 o 6 6 0 275.14 269.36 10.76 o 7 6 0 367.12 417.85 14.93 o -11 7 0 121.52 123.29 5.60 o -10 7 0 777.33 766.83 16.95 o -9 7 0 165.68 172.69 8.68 o -8 7 0 661.04 642.48 9.93 o -7 7 0 698.78 648.52 13.17 o -6 7 0 674.56 661.48 8.49 o -5 7 0 500.96 531.14 7.66 o -4 7 0 327.51 341.80 4.86 o -3 7 0 1177.34 1169.59 15.39 o -2 7 0 217.23 221.99 3.49 o -1 7 0 11.96 8.17 0.76 o 0 7 0 18.28 21.79 1.37 o 1 7 0 1735.64 1699.92 22.51 o 2 7 0 2799.30 2846.28 36.53 o 3 7 0 1718.50 1754.61 26.70 o 4 7 0 2.25 -0.48 4.64 o 5 7 0 122.38 118.42 6.81 o 6 7 0 234.56 230.28 10.30 o -11 8 0 16.60 18.65 4.67 o -10 8 0 10.92 4.73 1.65 o -9 8 0 576.68 568.79 14.94 o -8 8 0 586.64 567.72 11.75 o -7 8 0 535.21 518.38 9.68 o -6 8 0 708.97 683.58 8.86 o -5 8 0 2216.61 2191.14 24.99 o -4 8 0 712.72 732.66 9.27 o -3 8 0 590.85 626.49 10.92 o -2 8 0 8.04 7.92 1.12 o -1 8 0 1.22 1.40 0.93 o 0 8 0 164.56 158.17 3.68 o 1 8 0 680.69 685.58 11.29 o 2 8 0 1027.57 1011.86 16.51 o 3 8 0 519.53 523.03 12.53 o 4 8 0 374.56 391.34 13.85 o 5 8 0 47.12 47.15 5.33 o -11 9 0 20.54 26.80 3.30 o -10 9 0 39.87 39.50 2.73 o -9 9 0 3.22 4.09 1.79 o -8 9 0 175.15 173.53 4.64 o -7 9 0 91.31 92.75 3.17 o -6 9 0 1054.41 1026.96 24.23 o -5 9 0 234.03 232.67 4.67 o -4 9 0 2750.12 2717.97 34.96 o -3 9 0 2810.32 2685.54 41.94 o -2 9 0 1075.82 1066.49 26.30 o -1 9 0 270.69 228.83 7.22 o 0 9 0 125.69 130.80 3.88 o 1 9 0 2.53 0.92 1.31 o 2 9 0 24.27 22.29 2.15 o 3 9 0 25.30 39.03 4.53 o 4 9 0 88.54 96.04 6.74 o -11 10 0 102.10 107.79 5.35 o -10 10 0 3.35 2.36 1.83 o -9 10 0 52.04 50.09 2.86 o -8 10 0 94.60 107.95 10.49 o -7 10 0 462.28 448.23 11.26 o -6 10 0 103.66 106.27 4.72 o -5 10 0 2.71 3.42 1.27 o -4 10 0 319.57 326.14 6.83 o -3 10 0 1288.82 1321.55 20.78 o -2 10 0 934.93 931.67 15.45 o -1 10 0 53.22 64.05 2.92 o 0 10 0 21.61 19.04 1.99 o 1 10 0 88.84 97.79 3.89 o 2 10 0 441.28 466.99 15.90 o -10 11 0 126.79 143.17 9.33 o -9 11 0 357.99 378.38 10.73 o -8 11 0 947.55 945.67 27.77 o -7 11 0 266.54 259.94 8.17 o -6 11 0 175.30 175.80 9.35 o -5 11 0 108.32 105.17 4.84 o -4 11 0 53.16 50.87 2.75 o -3 11 0 3.13 2.25 1.39 o -2 11 0 7.06 6.63 1.75 o -1 11 0 101.30 99.83 4.61 o 0 11 0 62.09 61.84 3.29 o 1 11 0 150.55 158.35 8.30 o -9 12 0 324.29 338.66 10.28 o -8 12 0 243.43 265.11 8.77 o -7 12 0 17.18 15.65 2.88 o -6 12 0 30.50 42.45 6.38 o -5 12 0 386.30 412.72 11.25 o -4 12 0 152.26 154.97 6.23 o -3 12 0 588.59 605.24 12.51 o -2 12 0 560.63 550.40 10.83 o -1 12 0 257.90 279.74 8.15 o -7 13 0 2.88 3.64 3.41 o -6 13 0 37.01 31.86 4.24 o -5 13 0 206.86 214.14 9.57 o -4 13 0 4.42 2.10 3.41 o 3 -13 1 295.66 310.72 7.51 o 4 -13 1 565.51 567.30 21.03 o 5 -13 1 440.47 428.87 11.82 o 6 -13 1 31.60 30.90 3.56 o 7 -13 1 44.85 50.11 7.13 o 8 -13 1 4.13 0.82 3.12 o 0 -12 1 117.69 118.60 4.49 o 1 -12 1 158.18 165.30 6.02 o 2 -12 1 86.45 87.12 3.66 o 3 -12 1 129.60 124.10 4.30 o 4 -12 1 32.09 33.76 2.49 o 5 -12 1 5.55 5.86 2.04 o 6 -12 1 57.87 57.23 4.01 o 7 -12 1 118.00 122.70 5.57 o 8 -12 1 507.59 530.60 13.43 o 9 -12 1 435.35 472.22 12.61 o -1 -11 1 342.67 360.18 8.03 o 0 -11 1 237.00 239.04 6.07 o 1 -11 1 7.82 7.07 1.78 o 2 -11 1 40.87 39.30 5.37 o 3 -11 1 262.59 252.55 5.97 o 4 -11 1 953.59 920.70 15.43 o 5 -11 1 740.52 740.09 12.91 o 6 -11 1 83.49 84.30 4.36 o 7 -11 1 132.66 126.16 5.35 o 8 -11 1 56.92 58.42 3.99 o 9 -11 1 5.15 2.72 2.98 o 10 -11 1 280.63 312.00 9.44 o -3 -10 1 9.69 11.59 2.74 o -2 -10 1 134.75 156.52 4.84 o -1 -10 1 2.12 3.44 1.80 o 0 -10 1 91.17 81.78 3.25 o 1 -10 1 33.30 29.28 3.59 o 2 -10 1 23.70 20.89 1.86 o 3 -10 1 81.06 92.34 3.22 o 4 -10 1 1967.73 1962.20 29.47 o 5 -10 1 1122.79 1069.26 30.58 o 6 -10 1 808.83 797.41 13.42 o 7 -10 1 79.75 75.22 7.98 o 8 -10 1 11.88 9.61 2.25 o 9 -10 1 72.14 72.50 3.21 o 10 -10 1 14.73 14.24 2.10 o 11 -10 1 2.94 1.80 2.33 o -4 -9 1 85.97 93.26 6.27 o -3 -9 1 203.27 203.37 6.99 o -2 -9 1 561.51 557.53 10.41 o -1 -9 1 618.28 629.81 11.26 o 0 -9 1 181.77 197.97 4.85 o 1 -9 1 365.39 313.22 6.42 o 2 -9 1 109.22 114.33 3.39 o 3 -9 1 386.31 333.75 6.60 o 4 -9 1 302.31 272.36 5.72 o 5 -9 1 47.68 46.95 2.23 o 6 -9 1 1469.17 1442.52 18.86 o 7 -9 1 576.01 616.94 10.83 o 8 -9 1 17.90 16.67 1.75 o 9 -9 1 54.14 47.45 3.17 o 10 -9 1 56.99 59.22 4.01 o 11 -9 1 303.14 331.01 9.77 o -5 -8 1 345.10 377.55 10.59 o -4 -8 1 384.90 390.04 10.39 o -3 -8 1 181.43 180.41 4.80 o -2 -8 1 921.74 921.51 15.16 o -1 -8 1 2038.62 2036.65 30.37 o 0 -8 1 928.96 886.35 17.10 o 1 -8 1 475.81 505.84 9.95 o 2 -8 1 829.01 782.15 11.24 o 3 -8 1 410.44 382.91 6.30 o 4 -8 1 129.16 122.36 2.47 o 5 -8 1 31.49 34.33 1.41 o 6 -8 1 109.02 105.58 2.61 o 7 -8 1 453.25 437.22 6.86 o 8 -8 1 704.55 688.75 13.30 o 9 -8 1 445.68 450.97 9.42 o 10 -8 1 317.10 321.86 11.83 o 11 -8 1 203.18 217.98 7.53 o -6 -7 1 430.66 482.77 12.52 o -5 -7 1 748.07 771.79 17.03 o -4 -7 1 1075.69 1126.87 32.31 o -3 -7 1 784.31 755.96 12.77 o -2 -7 1 222.54 214.77 4.89 o -1 -7 1 600.42 576.11 8.76 o 0 -7 1 719.39 706.55 10.24 o 1 -7 1 400.96 418.73 5.61 o 2 -7 1 16.73 19.25 1.11 o 3 -7 1 311.68 329.42 4.63 o 4 -7 1 1551.02 1580.28 18.17 o 5 -7 1 924.13 890.85 10.84 o 6 -7 1 2811.15 2826.68 31.69 o 7 -7 1 857.21 829.52 11.47 o 8 -7 1 86.38 82.06 3.13 o 9 -7 1 519.21 527.96 9.82 o 10 -7 1 706.41 702.99 15.84 o 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636.40 661.61 8.49 o 8 -5 1 234.69 237.51 4.35 o 9 -5 1 858.60 848.66 13.98 o 10 -5 1 259.82 254.93 20.53 o 11 -5 1 62.29 69.95 5.69 o -8 -4 1 246.20 247.52 7.80 o -7 -4 1 223.66 240.15 5.82 o -6 -4 1 333.94 342.81 7.45 o -5 -4 1 134.93 142.00 2.90 o -4 -4 1 1129.40 1105.41 13.26 o -3 -4 1 1370.56 1373.36 15.93 o -2 -4 1 201.14 193.19 2.99 o -1 -4 1 1192.25 1313.81 14.94 o 0 -4 1 4348.30 4418.54 48.06 o 1 -4 1 11651.82 12482.84 135.02 o 2 -4 1 1774.11 1793.67 19.88 o 3 -4 1 462.08 477.46 5.87 o 4 -4 1 547.27 583.54 7.10 o 5 -4 1 707.70 690.96 14.72 o 6 -4 1 1418.73 1412.85 16.37 o 7 -4 1 738.73 731.20 9.21 o 8 -4 1 14.83 15.06 1.48 o 9 -4 1 1383.11 1332.52 20.63 o 10 -4 1 484.45 496.13 12.35 o 11 -4 1 676.21 695.11 16.47 o -9 -3 1 25.77 35.77 3.19 o -8 -3 1 48.93 57.63 3.04 o -7 -3 1 1152.62 1151.80 18.42 o -6 -3 1 385.49 386.72 6.64 o -5 -3 1 153.60 153.23 2.90 o -4 -3 1 1646.51 1716.23 19.64 o -3 -3 1 3156.02 3240.51 35.75 o -2 -3 1 522.27 513.51 6.30 o -1 -3 1 553.60 536.99 6.38 o 0 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