#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207353.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_2207353_Fobs loop_ _publ_author_name 'Xu, Gang' 'Cui, Yu-Bo' 'Huang, Wei' 'Gou, Shao-Hua' _publ_section_title ; 4-tert-Butyl-2,6-bis[(imidazolium-1-yl)methyl]phenol tetrachlorozincate(II) ; _journal_coeditor_code SU6232 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2443 _journal_page_last m2445 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.880 _cell_angle_beta 77.540 _cell_angle_gamma 82.380 _cell_length_a 10.0510 _cell_length_b 11.3290 _cell_length_c 11.7030 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file su6232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 20529Bm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.85 _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 2659.29 2641.02 36.62 o 2 0 0 9674.78 10286.38 113.74 o 3 0 0 1018.82 1199.96 18.54 o 4 0 0 1720.24 1772.20 25.68 o 5 0 0 16.31 26.29 4.82 o 6 0 0 2369.28 2348.37 35.07 o 7 0 0 17.49 21.15 10.58 o 8 0 0 40.09 50.76 14.10 o 9 0 0 120.95 104.34 17.63 o 10 0 0 62.48 52.88 15.51 o 11 0 0 8.29 24.68 22.56 o -11 1 0 76.97 100.82 24.68 o -10 1 0 61.52 79.67 18.33 o -9 1 0 199.21 197.41 22.56 o -8 1 0 71.24 86.38 11.47 o -7 1 0 627.27 614.51 22.18 o -6 1 0 1605.65 1513.53 34.39 o -5 1 0 1342.32 1366.26 23.11 o -4 1 0 12.41 0.19 4.72 o -3 1 0 204.06 223.55 9.47 o -2 1 0 879.33 941.12 18.43 o -1 1 0 1202.31 1379.09 22.87 o 0 1 0 615.58 742.38 18.33 o 1 1 0 2103.42 2610.20 38.85 o 2 1 0 7047.67 7483.88 102.16 o 3 1 0 303.25 303.46 10.22 o 4 1 0 1914.56 1853.79 33.14 o 5 1 0 3681.53 3597.44 56.45 o 6 1 0 2215.56 2137.92 42.30 o 7 1 0 14.45 0.00 11.99 o 8 1 0 25.15 54.99 14.10 o 9 1 0 6.53 4.94 12.69 o 10 1 0 227.44 207.28 24.68 o 11 1 0 29.61 58.52 21.86 o -11 2 0 19.75 31.73 20.45 o -10 2 0 81.21 100.82 19.74 o -9 2 0 107.68 125.10 14.20 o -8 2 0 97.26 115.66 12.21 o -7 2 0 472.80 488.99 20.68 o -6 2 0 240.97 252.10 14.46 o -5 2 0 3032.93 2861.95 51.58 o -4 2 0 2.57 3.73 10.93 o -3 2 0 2358.13 2564.41 44.57 o -2 2 0 2527.04 2829.67 77.20 o -1 2 0 14597.35 16007.12 177.39 o 0 2 0 171.85 160.41 6.24 o 1 2 0 12891.60 14258.76 191.04 o 2 2 0 4687.09 5032.59 72.47 o 3 2 0 3089.19 3142.62 49.09 o 4 2 0 18.83 20.14 5.22 o 5 2 0 2789.17 2577.95 44.33 o 6 2 0 130.62 119.63 9.71 o 7 2 0 1498.69 1452.23 39.83 o 8 2 0 44.44 63.45 14.81 o 9 2 0 25.60 22.56 14.10 o 10 2 0 27.05 53.58 17.63 o 11 2 0 110.84 125.49 23.27 o -11 3 0 2.88 41.60 21.15 o -10 3 0 130.99 121.73 14.65 o -9 3 0 30.07 28.60 10.43 o -8 3 0 1109.78 1139.25 34.64 o -7 3 0 90.14 85.69 10.93 o -6 3 0 496.73 472.18 22.21 o -5 3 0 361.66 389.64 16.43 o -4 3 0 4556.22 4770.88 77.15 o -3 3 0 2167.87 2138.06 29.02 o -2 3 0 1532.12 1555.69 22.84 o -1 3 0 7645.75 8195.93 94.03 o 0 3 0 681.62 756.87 13.34 o 1 3 0 6731.12 6843.46 94.53 o 2 3 0 1891.97 1728.33 53.23 o 3 3 0 5.98 22.09 5.22 o 4 3 0 59.62 56.32 6.98 o 5 3 0 570.16 554.76 17.69 o 6 3 0 357.19 348.33 15.20 o 7 3 0 1.22 9.17 16.92 o 8 3 0 514.99 478.19 19.15 o 9 3 0 551.83 449.10 28.20 o 10 3 0 37.57 54.29 18.33 o 11 3 0 108.66 166.38 28.20 o -10 4 0 13.43 33.70 14.70 o -9 4 0 58.57 81.26 13.46 o -8 4 0 54.84 74.70 12.46 o -7 4 0 59.63 76.31 11.64 o -6 4 0 43.90 58.13 10.21 o -5 4 0 376.85 357.70 16.36 o -4 4 0 2110.17 1914.98 27.57 o -3 4 0 4153.97 4126.21 52.50 o -2 4 0 5310.21 5502.51 66.95 o -1 4 0 315.35 296.88 8.77 o 0 4 0 1702.90 1618.64 23.76 o 1 4 0 1558.02 1626.93 24.25 o 2 4 0 11973.35 12632.86 172.73 o 3 4 0 77.23 91.40 7.22 o 4 4 0 996.62 1046.95 82.13 o 5 4 0 181.89 176.32 11.71 o 6 4 0 161.78 166.24 19.04 o 7 4 0 636.33 589.25 20.92 o 8 4 0 292.14 267.14 15.43 o 9 4 0 184.33 176.96 20.45 o 10 4 0 167.99 176.96 23.97 o 11 4 0 30.02 76.14 25.38 o -10 5 0 14.75 33.29 14.70 o -9 5 0 120.07 150.98 16.20 o -8 5 0 5.94 24.26 11.93 o -7 5 0 35.48 32.73 10.43 o -6 5 0 69.04 84.44 18.33 o -5 5 0 771.27 657.44 22.08 o -4 5 0 491.15 502.21 27.14 o -3 5 0 2347.98 2412.67 35.86 o -2 5 0 4.32 14.03 6.80 o -1 5 0 1625.85 1679.72 27.04 o 0 5 0 236.84 208.28 8.15 o 1 5 0 3638.60 3475.49 45.39 o 2 5 0 716.95 668.24 17.78 o 3 5 0 1720.63 1635.57 32.12 o 4 5 0 1165.74 1192.42 28.59 o 5 5 0 25.53 16.31 7.72 o 6 5 0 66.91 69.75 10.47 o 7 5 0 386.04 371.35 46.88 o 8 5 0 159.98 138.55 19.74 o 9 5 0 2.42 15.51 14.10 o 10 5 0 16.57 43.71 18.33 o -9 6 0 154.51 167.43 18.65 o -8 6 0 3.40 14.43 13.20 o -7 6 0 13.67 24.62 10.21 o -6 6 0 215.61 201.33 26.09 o -5 6 0 122.25 119.15 11.64 o -4 6 0 715.71 723.30 23.58 o -3 6 0 1238.44 1221.56 23.52 o -2 6 0 119.08 124.09 7.86 o -1 6 0 132.15 161.66 8.41 o 0 6 0 2073.58 2125.91 33.18 o 1 6 0 3346.00 3389.03 46.10 o 2 6 0 659.21 677.14 21.53 o 3 6 0 1386.04 1309.21 39.88 o 4 6 0 429.14 433.89 16.60 o 5 6 0 187.75 184.46 12.21 o 6 6 0 21.50 22.21 9.47 o 7 6 0 665.53 673.67 24.14 o 8 6 0 4.97 14.15 9.71 o 9 6 0 55.29 49.11 13.20 o 10 6 0 0.26 13.40 18.33 o -9 7 0 0.42 29.18 16.06 o -8 7 0 34.48 59.59 14.86 o -7 7 0 48.54 45.04 24.32 o -6 7 0 186.13 164.35 19.04 o -5 7 0 80.26 86.80 11.52 o -4 7 0 400.07 389.21 19.74 o -3 7 0 386.28 414.32 14.02 o -2 7 0 573.12 590.27 16.66 o -1 7 0 109.09 119.38 10.08 o 0 7 0 289.63 305.03 11.68 o 1 7 0 2.94 3.47 5.64 o 2 7 0 1410.10 1260.74 23.32 o 3 7 0 1.48 0.00 7.28 o 4 7 0 927.51 820.79 23.36 o 5 7 0 276.83 243.27 17.98 o 6 7 0 1110.83 1058.94 46.53 o 7 7 0 214.05 265.79 26.09 o 8 7 0 96.27 93.06 19.74 o 9 7 0 0.69 16.92 16.92 o -8 8 0 5.23 0.00 23.27 o -7 8 0 208.00 245.35 27.50 o -6 8 0 12.03 45.12 15.51 o -5 8 0 405.46 409.62 31.02 o -4 8 0 253.33 258.74 24.68 o -3 8 0 221.94 200.93 20.45 o -2 8 0 172.01 191.78 14.20 o -1 8 0 512.99 523.48 21.18 o 0 8 0 720.35 726.18 24.64 o 1 8 0 2.10 8.71 10.58 o 2 8 0 184.28 164.97 20.45 o 3 8 0 88.50 98.00 16.92 o 4 8 0 3.22 0.71 10.58 o 5 8 0 130.14 122.67 17.63 o 6 8 0 163.70 198.11 24.68 o 7 8 0 11.17 39.48 16.22 o 8 8 0 64.63 55.70 16.92 o -7 9 0 41.22 96.59 21.86 o -6 9 0 24.83 10.58 14.81 o -5 9 0 72.46 76.85 16.92 o -4 9 0 69.48 121.26 19.74 o -3 9 0 1262.01 1184.43 51.47 o -2 9 0 72.74 85.91 11.71 o -1 9 0 1257.50 1272.76 45.47 o 0 9 0 154.49 120.28 12.53 o 1 9 0 118.99 74.03 17.63 o 2 9 0 0.68 13.40 16.92 o 3 9 0 352.24 304.57 28.20 o 4 9 0 63.08 62.04 21.15 o 5 9 0 569.01 489.28 33.14 o 6 9 0 26.39 62.04 18.33 o 7 9 0 2.89 3.53 15.51 o 8 9 0 0.40 18.33 21.15 o -6 10 0 15.47 58.52 20.45 o -5 10 0 24.58 26.79 18.33 o -4 10 0 103.43 124.79 21.15 o -3 10 0 146.49 128.31 20.45 o -2 10 0 1099.70 1057.53 49.35 o -1 10 0 160.31 202.37 22.56 o 0 10 0 317.10 317.26 28.20 o 1 10 0 78.45 84.60 21.15 o 2 10 0 407.84 440.64 33.84 o 3 10 0 201.43 216.44 28.20 o 4 10 0 274.60 229.13 26.79 o 5 10 0 177.73 181.19 23.27 o 6 10 0 0.32 7.05 18.33 o -4 11 0 26.17 66.27 21.15 o -3 11 0 0.30 19.04 17.63 o -2 11 0 172.27 150.87 23.97 o -1 11 0 7.01 11.99 21.86 o 0 11 0 71.15 114.92 24.68 o 1 11 0 27.73 39.48 21.15 o 2 11 0 51.52 60.63 24.68 o 3 11 0 66.85 58.52 25.38 o 4 11 0 401.39 404.68 39.48 o 5 11 0 6.67 0.00 26.09 o -3 -11 1 208.66 205.87 34.55 o -2 -11 1 63.17 72.62 26.79 o -1 -11 1 30.52 36.66 25.38 o 0 -11 1 33.86 28.91 23.27 o 2 -11 1 0.43 0.00 16.22 o 3 -11 1 8.42 30.32 17.63 o -5 -10 1 33.16 17.63 21.15 o -4 -10 1 100.19 114.92 25.38 o -3 -10 1 353.63 348.98 33.14 o -2 -10 1 21.32 15.51 21.86 o -1 -10 1 68.45 114.21 23.97 o 0 -10 1 56.30 49.35 19.74 o 1 -10 1 134.62 149.65 16.06 o 2 -10 1 14.26 20.45 15.51 o 3 -10 1 133.55 138.89 22.56 o 4 -10 1 0.20 20.45 16.92 o 5 -10 1 32.60 30.32 19.04 o -7 -9 1 32.79 26.09 19.74 o -6 -9 1 58.49 86.72 21.15 o -5 -9 1 107.02 100.11 19.74 o -4 -9 1 368.36 400.45 34.55 o -3 -9 1 204.06 258.74 28.91 o -2 -9 1 413.79 410.32 33.14 o -1 -9 1 162.46 168.50 23.97 o 0 -9 1 947.66 867.17 42.30 o 1 -9 1 139.70 150.43 25.03 o 2 -9 1 199.14 212.98 25.38 o 3 -9 1 1.44 11.28 14.10 o 4 -9 1 7.87 2.82 14.10 o 5 -9 1 59.94 74.03 19.04 o 6 -9 1 62.33 57.11 18.33 o -8 -8 1 44.20 83.90 22.56 o -7 -8 1 111.28 172.02 25.38 o -6 -8 1 51.65 61.34 18.33 o -5 -8 1 74.62 86.72 16.92 o -4 -8 1 451.74 385.65 29.61 o -3 -8 1 2.41 14.10 17.63 o -2 -8 1 54.87 74.73 19.04 o -1 -8 1 1181.25 1177.33 32.86 o 0 -8 1 62.89 53.15 10.50 o 1 -8 1 562.81 541.57 22.42 o 2 -8 1 605.52 623.39 24.17 o 3 -8 1 1.20 13.40 11.99 o 4 -8 1 68.96 66.98 15.51 o 5 -8 1 64.72 53.58 15.51 o 6 -8 1 80.71 108.57 21.15 o 7 -8 1 11.41 13.40 13.40 o 8 -8 1 30.78 33.14 21.15 o -9 -7 1 16.22 36.66 19.74 o -8 -7 1 97.32 104.34 21.86 o -7 -7 1 271.47 299.63 27.50 o -6 -7 1 26.26 34.55 16.22 o -5 -7 1 277.93 232.66 23.97 o -4 -7 1 29.71 22.56 14.10 o -3 -7 1 82.45 91.65 18.33 o -2 -7 1 426.94 441.72 18.77 o -1 -7 1 543.67 479.46 26.79 o 0 -7 1 422.63 407.15 20.80 o 1 -7 1 1253.77 1226.81 31.89 o 2 -7 1 1.52 0.00 7.43 o 3 -7 1 348.25 362.60 17.36 o 4 -7 1 396.54 415.96 30.32 o 5 -7 1 233.81 209.39 22.56 o 6 -7 1 1.45 31.73 16.22 o 7 -7 1 162.52 145.23 22.56 o 8 -7 1 31.52 25.38 20.45 o 9 -7 1 33.50 71.21 27.50 o -9 -6 1 4.64 9.17 17.63 o -8 -6 1 509.82 566.13 36.66 o -7 -6 1 69.83 64.16 17.63 o -6 -6 1 1176.49 1130.14 48.65 o -5 -6 1 168.15 171.32 19.74 o -4 -6 1 421.98 372.25 24.68 o -3 -6 1 59.32 45.12 14.81 o -2 -6 1 1665.25 1573.96 38.30 o -1 -6 1 220.66 212.75 18.15 o 0 -6 1 232.69 247.52 9.77 o 1 -6 1 19.35 43.04 8.15 o 2 -6 1 2.11 9.95 7.79 o 3 -6 1 6.64 9.21 5.62 o 4 -6 1 441.75 387.66 16.60 o 5 -6 1 13.67 15.86 7.48 o 6 -6 1 237.14 203.37 19.04 o 7 -6 1 151.77 131.75 14.35 o 8 -6 1 46.28 63.69 13.35 o 9 -6 1 41.47 46.50 20.45 o -10 -5 1 10.33 58.52 21.15 o -9 -5 1 55.19 54.29 17.63 o -8 -5 1 126.47 137.22 13.15 o -7 -5 1 8.02 8.99 11.63 o -6 -5 1 290.37 291.63 15.43 o -5 -5 1 205.76 175.93 11.71 o -4 -5 1 332.48 380.10 15.58 o -3 -5 1 577.48 581.76 17.58 o -2 -5 1 7026.39 7103.54 103.38 o -1 -5 1 172.86 126.99 6.53 o 0 -5 1 1578.94 1692.72 26.98 o 1 -5 1 6.07 8.55 4.61 o 2 -5 1 590.92 653.56 15.95 o 3 -5 1 20.83 30.29 5.67 o 4 -5 1 342.02 284.91 28.55 o 5 -5 1 35.80 36.72 7.48 o 6 -5 1 114.44 139.65 13.35 o 7 -5 1 154.49 152.42 16.92 o 8 -5 1 136.33 149.94 15.43 o 9 -5 1 7.74 32.05 14.10 o 10 -5 1 91.43 122.29 18.26 o -10 -4 1 53.98 76.85 21.86 o -9 -4 1 293.44 281.30 25.38 o -8 -4 1 57.92 72.31 10.97 o -7 -4 1 1351.90 1273.97 45.83 o -6 -4 1 1.46 10.07 7.93 o -5 -4 1 290.08 325.18 15.15 o -4 -4 1 1059.86 1028.47 24.49 o -3 -4 1 3528.41 3496.56 56.11 o -2 -4 1 18.42 28.94 5.74 o -1 -4 1 6706.78 6943.12 97.25 o 0 -4 1 76.47 61.92 4.82 o 1 -4 1 2903.83 2961.95 39.47 o 2 -4 1 647.35 636.80 13.60 o 3 -4 1 1734.04 1701.29 26.29 o 4 -4 1 2471.45 2388.75 46.50 o 5 -4 1 91.90 59.48 10.22 o 6 -4 1 83.89 70.50 9.93 o 7 -4 1 32.23 56.90 10.71 o 8 -4 1 53.19 61.58 11.93 o 9 -4 1 108.96 153.38 15.70 o 10 -4 1 92.11 95.76 19.04 o -11 -3 1 27.21 44.42 23.27 o -10 -3 1 86.54 121.97 21.86 o -9 -3 1 22.18 19.04 13.40 o -8 -3 1 27.87 42.74 10.21 o -7 -3 1 86.32 79.67 10.21 o -6 -3 1 277.75 293.20 14.70 o -5 -3 1 646.00 691.73 20.92 o -4 -3 1 2311.27 2244.39 40.52 o -3 -3 1 1750.58 1854.46 45.47 o -2 -3 1 1.63 9.01 4.94 o -1 -3 1 563.18 520.20 12.34 o 0 -3 1 4076.52 4203.11 60.52 o 1 -3 1 196.91 207.19 10.65 o 2 -3 1 4244.60 4187.45 52.93 o 3 -3 1 3311.44 3527.68 52.57 o 4 -3 1 4.75 15.09 5.72 o 5 -3 1 569.55 450.63 17.27 o 6 -3 1 136.80 119.28 11.43 o 7 -3 1 18.32 30.57 8.93 o 8 -3 1 2.84 20.98 9.21 o 9 -3 1 315.97 288.03 18.45 o 10 -3 1 0.08 12.69 11.47 o 11 -3 1 12.37 25.51 13.54 o -11 -2 1 25.93 0.00 21.86 o -10 -2 1 412.49 398.34 31.73 o -9 -2 1 16.20 7.76 12.69 o -8 -2 1 281.03 295.40 24.68 o -7 -2 1 162.53 156.95 16.92 o -6 -2 1 1258.58 1204.83 28.86 o -5 -2 1 252.11 262.00 19.74 o -4 -2 1 2770.36 2821.77 47.83 o -3 -2 1 1688.12 1759.42 31.58 o -2 -2 1 35.28 40.07 4.91 o -1 -2 1 111.39 80.69 4.35 o 0 -2 1 3697.64 3751.40 78.96 o 1 -2 1 10115.34 10763.86 119.94 o 2 -2 1 461.48 501.66 9.98 o 3 -2 1 98.18 85.07 4.24 o 4 -2 1 1072.64 1051.89 24.87 o 5 -2 1 90.05 90.34 9.13 o 6 -2 1 1410.12 1298.86 36.31 o 7 -2 1 3.99 12.67 7.93 o 8 -2 1 102.16 100.77 11.21 o 9 -2 1 171.55 188.75 15.43 o 10 -2 1 22.54 29.26 11.47 o 11 -2 1 18.44 9.45 11.64 o -11 -1 1 117.95 111.39 24.68 o -10 -1 1 57.16 57.11 19.74 o -9 -1 1 175.77 179.78 20.45 o -8 -1 1 21.34 35.96 12.69 o -7 -1 1 96.02 119.17 12.69 o -6 -1 1 537.90 513.62 17.44 o -5 -1 1 4504.20 4582.03 71.74 o -4 -1 1 2647.42 2510.30 41.87 o -3 -1 1 1109.59 970.48 19.44 o -2 -1 1 5622.66 6256.86 88.67 o -1 -1 1 108.35 106.44 4.56 o 0 -1 1 10543.72 11640.56 224.90 o 1 -1 1 164.49 137.35 3.70 o 2 -1 1 3095.93 3611.78 55.67 o 3 -1 1 975.40 1146.47 24.14 o 4 -1 1 17.10 15.32 5.99 o 5 -1 1 748.23 724.61 39.13 o 6 -1 1 417.06 351.38 15.20 o 7 -1 1 313.10 291.19 19.04 o 8 -1 1 494.27 469.28 20.92 o 9 -1 1 57.64 69.67 11.43 o 10 -1 1 83.02 92.60 18.33 o 11 -1 1 31.58 29.61 19.04 o -11 0 1 127.80 139.59 25.38 o -10 0 1 2.37 14.81 16.92 o -9 0 1 46.55 71.91 17.63 o -8 0 1 66.39 79.67 15.51 o -7 0 1 255.63 285.53 23.27 o -6 0 1 363.80 385.86 14.48 o -5 0 1 5698.69 5852.78 87.13 o -4 0 1 1037.75 1081.56 22.48 o -3 0 1 1333.26 1243.67 22.58 o -2 0 1 263.17 363.01 10.21 o -1 0 1 661.94 939.23 17.19 o 1 0 1 3859.12 4144.80 78.96 o 2 0 1 4226.33 4653.50 67.48 o 3 0 1 39.77 74.42 3.81 o 4 0 1 5.72 15.03 3.21 o 5 0 1 886.59 877.16 15.38 o 6 0 1 33.05 35.47 4.78 o 7 0 1 227.66 202.60 12.71 o 8 0 1 181.43 182.23 14.81 o 9 0 1 1.07 0.00 9.17 o 10 0 1 3.65 31.73 16.92 o 11 0 1 223.27 218.56 26.09 o -11 1 1 102.90 108.57 26.79 o -10 1 1 28.00 21.86 16.92 o -9 1 1 0.03 5.64 14.81 o -8 1 1 102.18 105.05 16.22 o -7 1 1 5.79 9.17 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