#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202367.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_2202367_Fobs loop_ _publ_author_name 'Panosyan, Francis B.' 'Lough, Alan J.' 'Chin, Jik' _publ_section_title ; {2,6-Bis[(4R)-(+)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine-\k^3^N}dichlorozinc(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m864 _journal_page_last m866 _journal_volume 59 _journal_year 2003 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 113.027 _cell_angle_beta 97.040 _cell_angle_gamma 101.818 _cell_length_a 7.4392 _cell_length_b 8.4408 _cell_length_c 8.7411 _exptl_crystal_F_000 226.00 _reflns_d_resolution_high 0.7671 _cod_data_source_file bt6337Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k0248 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '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 2 -11 49.13 42.16 5.88 o 2 2 -11 95.29 82.82 8.60 o 0 3 -11 25.18 22.63 2.57 o 1 3 -11 126.43 123.47 16.00 o 2 3 -11 99.10 112.08 10.25 o 3 3 -11 19.06 19.98 3.99 o -1 4 -11 36.72 31.78 3.30 o 0 4 -11 12.87 14.10 1.85 o 1 4 -11 114.90 118.66 10.23 o 2 4 -11 57.53 44.10 6.30 o 3 4 -11 45.29 38.24 5.49 o -1 5 -11 11.17 10.95 2.46 o 0 5 -11 25.38 23.40 3.98 o 1 5 -11 32.71 33.49 5.03 o 2 5 -11 66.72 59.31 7.56 o -1 6 -11 25.43 26.50 3.54 o 0 6 -11 71.49 58.75 8.56 o 1 6 -11 85.20 82.43 10.19 o 2 6 -11 140.70 151.15 14.55 o 2 -1 -10 101.99 92.75 9.77 o 0 0 -10 71.12 69.26 5.99 o 1 0 -10 65.89 66.14 3.93 o 2 0 -10 8.46 8.84 1.27 o 3 0 -10 6.86 5.18 1.13 o 4 0 -10 37.68 33.95 3.90 o -1 1 -10 6.28 4.49 2.71 o 0 1 -10 55.62 47.36 5.06 o 1 1 -10 91.68 91.15 9.35 o 2 1 -10 233.87 230.07 23.48 o 3 1 -10 46.49 43.84 3.10 o 4 1 -10 8.60 8.49 2.81 o 5 1 -10 14.35 10.35 2.92 o -2 2 -10 9.84 10.23 2.19 o -1 2 -10 31.46 27.70 2.96 o 0 2 -10 14.60 14.15 1.88 o 1 2 -10 107.03 111.94 6.65 o 2 2 -10 207.14 209.02 12.96 o 3 2 -10 99.56 93.84 6.83 o 4 2 -10 10.25 8.12 2.49 o 5 2 -10 17.57 18.07 3.31 o -3 3 -10 20.46 17.94 2.09 o -2 3 -10 31.06 29.93 5.46 o -1 3 -10 48.27 44.67 4.50 o 0 3 -10 100.79 109.67 6.41 o 1 3 -10 78.17 71.73 7.88 o 2 3 -10 67.16 67.95 4.56 o 3 3 -10 43.71 40.54 4.72 o 4 3 -10 3.98 4.19 2.32 o 5 3 -10 57.35 49.10 6.34 o -3 4 -10 37.91 33.28 3.45 o -2 4 -10 50.01 48.45 4.53 o -1 4 -10 64.07 63.54 5.64 o 0 4 -10 153.22 154.79 15.42 o 1 4 -10 68.08 67.45 5.22 o 2 4 -10 173.62 186.58 10.40 o 3 4 -10 44.78 37.86 4.53 o 4 4 -10 5.06 4.01 2.74 o 5 4 -10 40.50 40.50 8.44 o -3 5 -10 36.08 34.72 3.01 o -2 5 -10 50.67 52.56 6.40 o -1 5 -10 19.94 23.12 3.27 o 0 5 -10 4.15 4.57 1.73 o 1 5 -10 17.17 18.97 1.42 o 2 5 -10 232.05 257.61 26.04 o 3 5 -10 53.29 49.03 6.43 o 4 5 -10 2.91 2.72 2.66 o 5 5 -10 23.60 16.92 3.36 o -3 6 -10 52.54 50.56 4.07 o -2 6 -10 31.17 27.41 2.44 o -1 6 -10 21.70 20.52 2.10 o 0 6 -10 95.02 106.37 5.63 o 1 6 -10 224.25 241.13 11.71 o 2 6 -10 226.22 243.39 16.62 o 3 6 -10 26.58 33.09 3.76 o 4 6 -10 21.49 13.52 3.56 o -3 7 -10 29.42 35.95 8.74 o -2 7 -10 2.19 2.80 1.55 o -1 7 -10 23.87 18.98 2.89 o 0 7 -10 126.09 126.77 10.68 o 1 7 -10 131.89 138.57 10.64 o 3 7 -10 34.57 34.66 5.56 o -2 8 -10 62.24 61.57 4.70 o -1 8 -10 19.17 16.49 1.91 o 0 8 -10 111.83 113.38 9.36 o 1 8 -10 87.86 87.24 7.96 o 2 8 -10 66.62 65.39 8.11 o 0 -2 -9 76.08 78.63 4.68 o 1 -2 -9 41.35 40.18 2.96 o 2 -2 -9 125.38 115.19 9.02 o 3 -2 -9 29.11 24.92 2.39 o 4 -2 -9 8.15 7.16 1.81 o 5 -2 -9 86.49 72.75 7.61 o -1 -1 -9 69.15 63.13 6.29 o 0 -1 -9 102.75 104.57 9.87 o 1 -1 -9 62.95 61.31 4.94 o 2 -1 -9 134.75 122.70 9.03 o 3 -1 -9 158.35 143.94 9.52 o 4 -1 -9 41.43 42.49 2.48 o 5 -1 -9 78.61 81.88 5.74 o -2 0 -9 36.32 37.55 4.19 o -1 0 -9 106.80 113.49 7.86 o 0 0 -9 68.56 63.59 5.62 o 1 0 -9 23.51 21.09 1.84 o 2 0 -9 92.26 85.28 5.44 o 3 0 -9 0.69 1.28 3.31 o 4 0 -9 120.94 119.60 6.76 o 5 0 -9 94.60 85.95 10.20 o 6 0 -9 55.00 48.42 6.08 o -3 1 -9 35.20 35.52 2.95 o -2 1 -9 60.97 56.53 4.27 o -1 1 -9 38.57 38.63 3.07 o 0 1 -9 126.67 124.42 11.65 o 1 1 -9 64.04 64.61 4.35 o 2 1 -9 38.83 37.71 2.47 o 3 1 -9 40.01 39.08 2.23 o 4 1 -9 32.83 31.06 3.69 o 5 1 -9 54.74 50.96 4.21 o 6 1 -9 223.11 220.11 23.04 o -4 2 -9 30.71 27.69 3.96 o -3 2 -9 26.63 26.38 2.53 o -2 2 -9 30.17 27.60 2.44 o -1 2 -9 20.09 19.24 2.84 o 0 2 -9 193.27 191.20 9.99 o 1 2 -9 322.76 329.39 17.20 o 2 2 -9 14.34 15.18 1.70 o 3 2 -9 11.65 10.96 1.01 o 4 2 -9 59.34 60.70 4.03 o 5 2 -9 104.13 100.63 5.89 o 6 2 -9 114.22 106.13 6.46 o -4 3 -9 58.54 55.84 3.74 o -3 3 -9 9.02 7.91 1.58 o -2 3 -9 3.37 1.44 1.04 o -1 3 -9 159.26 149.35 14.00 o 0 3 -9 426.61 462.79 24.82 o 1 3 -9 139.66 129.96 7.26 o 2 3 -9 20.00 20.82 1.33 o 3 3 -9 68.70 67.41 5.65 o 4 3 -9 12.74 14.55 2.58 o 5 3 -9 66.81 72.51 11.20 o 6 3 -9 111.50 98.18 9.68 o -4 4 -9 50.76 50.72 3.57 o -3 4 -9 52.61 52.86 3.77 o -2 4 -9 81.85 75.36 8.01 o -1 4 -9 43.52 46.50 2.45 o 0 4 -9 192.99 205.90 11.41 o 1 4 -9 141.33 138.25 7.19 o 2 4 -9 65.51 68.89 2.43 o 3 4 -9 167.49 163.69 13.95 o 4 4 -9 134.34 128.01 12.13 o 5 4 -9 29.69 27.54 2.58 o 6 4 -9 21.84 19.87 2.34 o -4 5 -9 141.71 135.97 8.84 o -3 5 -9 9.33 9.82 1.70 o -2 5 -9 162.55 147.97 14.39 o -1 5 -9 145.67 145.90 8.64 o 0 5 -9 47.58 51.30 3.42 o 1 5 -9 100.47 94.59 4.13 o 2 5 -9 22.39 25.70 1.96 o 3 5 -9 59.39 55.97 5.84 o 4 5 -9 54.48 52.82 5.25 o 5 5 -9 56.45 53.48 3.59 o 6 5 -9 51.46 39.20 4.09 o -4 6 -9 64.28 56.76 4.93 o -3 6 -9 23.90 23.76 2.66 o -2 6 -9 38.49 39.16 3.47 o -1 6 -9 188.80 205.83 12.00 o 0 6 -9 284.64 304.21 19.42 o 1 6 -9 186.39 206.54 9.82 o 2 6 -9 73.98 73.05 7.61 o 3 6 -9 18.27 14.87 2.54 o 4 6 -9 58.07 58.11 4.16 o 5 6 -9 144.73 147.53 11.21 o -4 7 -9 14.74 13.06 2.13 o -3 7 -9 14.57 13.54 1.69 o -2 7 -9 31.12 32.79 3.00 o -1 7 -9 209.53 214.26 12.21 o 0 7 -9 169.58 178.33 7.44 o 1 7 -9 87.67 84.61 5.04 o 2 7 -9 20.28 20.41 1.03 o 3 7 -9 4.33 6.69 3.09 o 4 7 -9 71.34 64.16 3.97 o -3 8 -9 1.65 1.67 2.14 o -2 8 -9 109.59 121.47 5.81 o -1 8 -9 238.81 254.24 14.69 o 0 8 -9 55.41 54.25 2.92 o 1 8 -9 76.77 77.07 7.01 o 2 8 -9 19.98 20.80 2.50 o 3 8 -9 40.17 36.51 3.31 o -2 9 -9 71.44 68.33 7.72 o -1 9 -9 36.52 37.79 3.05 o 0 9 -9 21.85 21.70 2.24 o 1 9 -9 126.42 131.99 6.15 o 2 -4 -8 10.27 8.12 2.17 o 3 -4 -8 82.99 69.85 5.83 o 4 -4 -8 24.30 20.95 3.55 o 0 -3 -8 57.80 59.33 6.26 o 1 -3 -8 46.56 42.63 3.52 o 2 -3 -8 32.85 30.13 2.68 o 3 -3 -8 129.43 123.50 8.31 o 4 -3 -8 3.59 2.08 2.19 o 5 -3 -8 154.64 136.30 14.08 o 6 -3 -8 39.94 39.12 3.35 o -1 -2 -8 169.44 179.35 9.83 o 0 -2 -8 200.64 197.00 12.56 o 1 -2 -8 1.87 1.71 1.07 o 2 -2 -8 10.42 7.35 1.21 o 3 -2 -8 324.52 299.30 12.33 o 4 -2 -8 242.00 232.62 16.03 o 5 -2 -8 155.02 142.32 6.91 o 6 -2 -8 33.14 36.91 3.64 o -3 -1 -8 7.19 6.44 2.11 o -2 -1 -8 131.03 132.23 9.40 o -1 -1 -8 293.56 282.13 16.57 o 0 -1 -8 51.77 53.74 2.75 o 1 -1 -8 4.51 4.68 1.11 o 2 -1 -8 11.29 12.16 1.37 o 3 -1 -8 267.54 244.87 12.57 o 4 -1 -8 51.07 47.49 2.53 o 5 -1 -8 66.02 61.96 3.54 o 6 -1 -8 23.17 19.20 2.12 o 7 -1 -8 10.82 12.25 2.18 o -4 0 -8 11.33 8.57 1.93 o -3 0 -8 41.16 48.98 3.43 o -2 0 -8 150.97 152.41 10.32 o -1 0 -8 231.81 233.30 11.08 o 0 0 -8 231.47 226.79 16.05 o 1 0 -8 44.94 40.58 3.82 o 2 0 -8 74.56 75.63 4.92 o 3 0 -8 175.88 165.41 14.60 o 4 0 -8 34.01 33.19 2.21 o 5 0 -8 115.18 113.74 5.80 o 6 0 -8 81.64 70.46 5.67 o 7 0 -8 34.82 33.30 3.28 o -4 1 -8 62.41 60.80 9.82 o -3 1 -8 39.66 50.95 4.84 o -2 1 -8 104.14 106.13 4.88 o -1 1 -8 70.96 79.69 3.63 o 0 1 -8 408.33 403.87 18.15 o 1 1 -8 271.21 269.06 17.70 o 2 1 -8 73.50 73.26 3.17 o 3 1 -8 51.53 49.40 2.47 o 4 1 -8 177.55 168.06 11.40 o 5 1 -8 157.24 153.92 8.15 o 6 1 -8 99.22 98.14 5.08 o 7 1 -8 21.59 18.30 2.35 o -5 2 -8 79.81 72.30 6.61 o -4 2 -8 17.66 16.22 1.53 o -3 2 -8 82.30 78.48 5.59 o -2 2 -8 88.93 84.09 5.01 o -1 2 -8 221.15 219.00 14.40 o 0 2 -8 13.99 14.33 1.30 o 1 2 -8 75.16 72.89 3.37 o 2 2 -8 106.19 98.83 3.79 o 3 2 -8 97.54 100.74 4.04 o 4 2 -8 578.32 568.52 45.12 o 5 2 -8 169.16 162.93 7.72 o 6 2 -8 5.48 5.70 1.07 o 7 2 -8 8.59 6.79 1.37 o -5 3 -8 60.92 62.78 4.07 o -4 3 -8 0.81 0.46 0.81 o -3 3 -8 42.69 39.12 2.45 o -2 3 -8 299.56 296.78 16.43 o -1 3 -8 463.15 473.16 35.76 o 0 3 -8 99.60 100.63 9.40 o 1 3 -8 36.75 37.45 1.88 o 2 3 -8 18.41 17.62 0.97 o 3 3 -8 262.52 262.23 18.34 o 4 3 -8 279.65 280.61 24.54 o 5 3 -8 22.27 22.81 2.60 o 6 3 -8 15.19 13.73 1.80 o 7 3 -8 53.43 43.67 4.65 o -5 4 -8 19.09 17.15 1.68 o -4 4 -8 26.24 24.67 2.79 o -3 4 -8 114.54 109.08 6.57 o -2 4 -8 470.97 461.43 25.64 o -1 4 -8 245.14 236.03 15.34 o 0 4 -8 146.76 152.86 6.84 o 1 4 -8 306.63 313.84 14.06 o 2 4 -8 49.55 51.12 1.70 o 3 4 -8 232.67 213.59 20.16 o 4 4 -8 106.91 104.70 8.62 o 5 4 -8 136.40 130.16 7.57 o 6 4 -8 61.06 56.46 4.13 o 7 4 -8 25.83 23.49 4.89 o -6 5 -8 39.34 33.70 3.81 o -5 5 -8 16.36 12.49 2.02 o -4 5 -8 28.78 29.37 2.51 o -3 5 -8 39.39 38.54 8.37 o -2 5 -8 84.32 83.67 5.41 o -1 5 -8 217.87 208.67 11.14 o 0 5 -8 177.70 172.21 9.29 o 1 5 -8 36.06 36.27 2.12 o 2 5 -8 72.50 70.42 2.25 o 3 5 -8 212.84 184.26 20.25 o 4 5 -8 106.08 99.45 5.99 o 5 5 -8 118.02 106.48 7.24 o 6 5 -8 8.98 6.34 1.24 o -5 6 -8 100.40 101.07 7.22 o -4 6 -8 22.31 20.25 1.74 o -3 6 -8 65.89 56.19 6.48 o -2 6 -8 85.35 93.62 5.61 o -1 6 -8 337.63 346.17 23.38 o 0 6 -8 294.61 294.27 11.22 o 1 6 -8 157.11 152.76 5.25 o 2 6 -8 128.90 126.60 4.41 o 3 6 -8 240.38 230.06 14.96 o 4 6 -8 192.54 180.27 9.75 o 5 6 -8 162.78 158.20 10.78 o 6 6 -8 9.25 9.92 2.22 o -5 7 -8 42.26 41.29 3.90 o -4 7 -8 27.12 29.13 4.06 o -3 7 -8 16.39 16.11 1.69 o -2 7 -8 86.96 89.48 4.07 o -1 7 -8 300.78 316.72 12.16 o 0 7 -8 205.25 198.91 8.10 o 1 7 -8 29.36 28.96 1.58 o 2 7 -8 12.43 12.51 0.97 o 3 7 -8 191.60 189.05 9.36 o 4 7 -8 97.22 96.36 4.64 o 5 7 -8 78.78 67.46 5.78 o -5 8 -8 31.81 25.53 2.36 o -4 8 -8 68.34 63.70 4.45 o -3 8 -8 177.81 185.16 7.65 o -2 8 -8 165.03 166.31 7.49 o -1 8 -8 268.50 289.95 13.51 o 0 8 -8 75.51 78.28 3.80 o 1 8 -8 41.48 45.55 2.33 o 2 8 -8 71.52 71.66 4.97 o 3 8 -8 81.60 78.82 4.21 o 4 8 -8 30.22 24.04 2.91 o -4 9 -8 7.43 7.78 1.43 o -3 9 -8 135.36 140.76 6.18 o -2 9 -8 86.01 81.64 4.27 o -1 9 -8 127.45 132.98 7.91 o 0 9 -8 56.44 56.78 3.38 o 1 9 -8 25.23 26.16 2.39 o 2 9 -8 84.46 75.77 5.62 o -2 10 -8 41.46 40.31 3.29 o -1 10 -8 140.08 147.19 12.08 o 0 10 -8 37.24 39.01 3.13 o 3 -5 -7 181.43 164.41 13.62 o 4 -5 -7 120.02 113.02 9.57 o 0 -4 -7 103.05 105.72 12.78 o 1 -4 -7 26.32 24.42 3.21 o 2 -4 -7 59.28 53.06 6.64 o 3 -4 -7 45.83 45.48 2.93 o 4 -4 -7 75.70 72.50 4.66 o 5 -4 -7 88.59 80.82 3.97 o 6 -4 -7 18.93 20.72 2.04 o -1 -3 -7 33.69 35.44 4.66 o 0 -3 -7 62.29 58.84 3.62 o 1 -3 -7 85.94 87.72 4.63 o 2 -3 -7 13.64 17.35 2.37 o 3 -3 -7 74.89 67.14 5.33 o 4 -3 -7 131.97 120.00 4.79 o 5 -3 -7 18.85 18.60 1.75 o 6 -3 -7 24.36 24.00 3.24 o 7 -3 -7 14.72 12.86 2.00 o -2 -2 -7 147.62 147.94 11.05 o -1 -2 -7 289.76 294.41 28.77 o 0 -2 -7 117.35 117.22 15.86 o 1 -2 -7 34.14 30.69 1.96 o 2 -2 -7 17.46 18.31 1.50 o 3 -2 -7 438.63 414.53 23.75 o 4 -2 -7 722.46 698.38 28.46 o 5 -2 -7 16.02 16.20 1.61 o 6 -2 -7 37.50 30.39 2.67 o 7 -2 -7 32.56 22.22 3.47 o -3 -1 -7 40.71 44.14 4.19 o -2 -1 -7 193.78 202.40 10.55 o -1 -1 -7 148.14 147.83 16.66 o 0 -1 -7 70.46 66.71 3.67 o 1 -1 -7 49.10 43.38 4.05 o 2 -1 -7 164.08 163.11 6.22 o 3 -1 -7 447.84 426.77 19.48 o 4 -1 -7 419.66 389.63 16.10 o 5 -1 -7 15.53 13.31 1.24 o 6 -1 -7 16.66 15.20 1.64 o 7 -1 -7 40.34 37.62 4.07 o 8 -1 -7 43.15 38.14 4.62 o -5 0 -7 21.38 21.79 3.30 o -4 0 -7 207.15 221.95 11.04 o -3 0 -7 304.27 315.12 14.47 o -2 0 -7 149.73 152.44 8.91 o -1 0 -7 26.47 27.50 4.09 o 0 0 -7 86.42 87.04 6.35 o 1 0 -7 167.73 170.13 10.11 o 2 0 -7 266.28 256.56 9.97 o 3 0 -7 259.29 235.89 9.60 o 4 0 -7 58.11 54.63 3.22 o 5 0 -7 120.84 117.77 4.71 o 6 0 -7 84.48 88.08 5.82 o 7 0 -7 119.16 113.31 7.69 o 8 0 -7 42.98 44.84 5.44 o -5 1 -7 42.70 40.29 3.37 o -4 1 -7 206.87 204.76 9.06 o -3 1 -7 90.88 103.91 7.28 o -2 1 -7 106.68 110.36 5.13 o -1 1 -7 227.78 231.04 13.48 o 0 1 -7 158.66 169.35 10.02 o 1 1 -7 17.06 16.45 1.10 o 2 1 -7 260.10 258.95 10.61 o 3 1 -7 95.41 92.57 3.26 o 4 1 -7 366.90 360.09 22.54 o 5 1 -7 102.67 87.76 5.83 o 6 1 -7 85.37 79.08 4.09 o 7 1 -7 50.76 46.84 3.48 o 8 1 -7 85.66 78.71 9.20 o -6 2 -7 27.04 20.20 3.93 o -5 2 -7 54.17 54.29 3.49 o -4 2 -7 35.88 34.66 1.85 o -3 2 -7 133.66 131.19 5.94 o -2 2 -7 384.31 380.37 15.04 o -1 2 -7 586.05 603.68 31.04 o 0 2 -7 106.70 107.25 4.26 o 1 2 -7 101.17 105.10 6.64 o 2 2 -7 432.88 438.97 15.69 o 3 2 -7 337.46 336.29 19.66 o 4 2 -7 388.30 368.43 22.28 o 5 2 -7 284.10 261.22 11.08 o 6 2 -7 15.63 13.84 1.49 o 7 2 -7 15.90 12.91 1.55 o 8 2 -7 216.61 193.23 14.31 o -6 3 -7 14.26 10.66 2.03 o -5 3 -7 25.76 27.02 1.85 o -4 3 -7 45.93 44.02 2.27 o -3 3 -7 199.12 188.42 9.42 o -2 3 -7 260.57 250.09 10.29 o -1 3 -7 222.17 212.46 15.96 o 0 3 -7 97.10 97.82 4.04 o 1 3 -7 69.77 64.22 2.42 o 2 3 -7 627.33 613.95 21.68 o 3 3 -7 435.91 448.77 22.47 o 4 3 -7 82.15 84.31 6.30 o 5 3 -7 85.21 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