#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202987.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_2202987_Fobs loop_ _publ_author_name 'Zou, Ru-Yi' 'Xu, Feng-Bo' 'Li, Qing-Shan' 'Zhang, Zheng-Zhi' _publ_section_title ; 3,3'-(1,4-Naphthalenedimethylene)bis(1-ethylimidazolium) diiodide methanol solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1451 _journal_page_last o1452 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.340 _cell_angle_beta 104.132 _cell_angle_gamma 105.691 _cell_length_a 9.9589 _cell_length_b 10.7702 _cell_length_c 13.4066 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ww6102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.64 _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 0 867.02 814.48 98.70 o 2 0 0 11203.97 14571.66 1067.36 o 3 0 0 673.14 662.98 46.56 o 4 0 0 5117.54 6303.57 384.41 o 5 0 0 2125.98 2650.59 197.65 o 6 0 0 1815.44 1933.56 128.15 o 7 0 0 16.55 69.02 28.40 o 8 0 0 106.72 74.80 42.30 o 9 0 0 670.05 693.55 78.79 o 10 0 0 85.00 91.03 39.66 o -11 1 0 17.41 10.78 51.42 o -10 1 0 47.95 20.68 31.89 o -9 1 0 21.63 13.83 34.68 o -8 1 0 1124.43 1159.48 106.10 o -7 1 0 388.52 369.92 50.30 o -6 1 0 337.51 409.21 47.80 o -5 1 0 1287.24 1167.80 93.84 o -4 1 0 9788.30 10645.18 648.70 o -3 1 0 9040.04 10575.20 795.20 o 1 1 0 2124.13 2241.22 180.24 o 2 1 0 3370.86 4448.94 431.29 o 3 1 0 2701.21 2560.24 161.26 o 4 1 0 230.61 241.37 26.64 o 5 1 0 1966.34 2639.17 267.07 o 6 1 0 160.99 236.69 48.95 o 7 1 0 2905.35 3118.55 201.68 o 8 1 0 240.96 317.75 60.55 o 9 1 0 95.24 51.99 36.06 o 10 1 0 134.27 178.32 58.06 o -11 2 0 11.04 25.79 36.30 o -10 2 0 141.90 133.51 36.82 o -9 2 0 45.00 45.03 31.67 o -8 2 0 3.45 5.57 29.92 o -7 2 0 2047.48 1851.32 153.37 o -6 2 0 934.82 1031.58 156.76 o -5 2 0 1191.34 1349.85 111.44 o -4 2 0 31.11 -8.82 21.94 o -3 2 0 8599.35 10567.58 786.02 o -2 2 0 10397.76 11959.35 879.09 o -1 2 0 17991.94 17656.41 2085.96 o 0 2 0 126.77 166.42 36.91 o 2 2 0 10084.05 13212.18 1049.77 o 3 2 0 5707.43 6556.48 403.70 o 4 2 0 6493.12 7793.15 620.52 o 5 2 0 95.91 65.23 27.79 o 6 2 0 1092.59 1554.31 170.86 o 7 2 0 81.48 109.93 34.63 o 8 2 0 1171.20 1122.95 102.97 o 9 2 0 38.83 35.25 38.12 o -11 3 0 40.94 23.52 36.73 o -10 3 0 0.62 20.91 34.13 o -9 3 0 322.03 383.10 54.55 o -8 3 0 117.72 90.16 36.08 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53.91 o -10 5 0 103.98 173.99 40.04 o -9 5 0 225.61 241.49 45.20 o -8 5 0 47.94 26.80 37.91 o -7 5 0 1060.51 1020.50 97.79 o -6 5 0 821.23 815.11 78.67 o -5 5 0 34.56 23.20 29.58 o -4 5 0 1458.75 1732.84 111.84 o -3 5 0 6840.81 7092.90 437.30 o -2 5 0 10.83 15.99 46.03 o 0 5 0 139.85 126.85 69.67 o 1 5 0 1771.37 2413.45 283.66 o 2 5 0 837.36 1111.35 119.85 o 4 5 0 1858.14 1698.82 152.95 o 5 5 0 7.14 -11.48 41.05 o 6 5 0 98.63 145.64 41.55 o 7 5 0 33.18 -4.57 41.20 o 8 5 0 337.79 203.20 87.92 o -11 6 0 94.22 120.17 47.69 o -10 6 0 7.10 21.11 36.91 o -9 6 0 468.36 440.54 59.86 o -8 6 0 1.11 -34.27 50.59 o -7 6 0 125.75 99.59 37.78 o -6 6 0 839.72 728.50 73.43 o -5 6 0 2611.27 2489.57 198.88 o -4 6 0 419.19 367.96 37.80 o -3 6 0 516.92 453.45 38.73 o -2 6 0 671.63 659.12 65.62 o -1 6 0 1028.58 838.80 80.29 o 0 6 0 6977.85 5847.90 606.30 o 1 6 0 85.24 14.92 29.52 o 2 6 0 0.24 137.08 77.13 o 3 6 0 58.78 46.90 40.26 o 4 6 0 671.36 619.95 75.22 o 5 6 0 70.48 76.27 39.59 o 6 6 0 338.21 328.69 69.67 o 7 6 0 15.94 61.38 82.94 o -11 7 0 43.44 87.88 40.17 o -10 7 0 72.80 119.36 42.64 o -9 7 0 1.93 9.15 41.89 o -8 7 0 101.54 115.36 38.23 o -7 7 0 495.12 486.49 62.57 o -6 7 0 239.95 305.06 48.20 o -5 7 0 65.62 58.44 32.59 o -4 7 0 3584.09 3692.85 299.86 o -3 7 0 411.55 334.00 49.76 o -2 7 0 486.89 489.93 81.28 o -1 7 0 3.25 53.48 33.07 o 0 7 0 1519.44 1391.85 126.61 o 1 7 0 2226.77 2303.45 198.61 o 2 7 0 282.16 184.83 46.38 o 3 7 0 137.87 122.22 56.40 o 4 7 0 272.46 206.56 46.57 o 5 7 0 567.04 517.37 69.53 o 6 7 0 25.03 72.99 82.94 o 7 7 0 137.63 154.27 94.55 o -10 8 0 10.22 46.27 51.42 o -9 8 0 81.81 103.31 44.75 o -8 8 0 43.78 67.87 67.18 o -7 8 0 678.04 584.61 63.93 o -6 8 0 175.86 148.14 38.97 o -5 8 0 8.47 111.14 63.03 o -4 8 0 264.80 244.14 44.86 o -3 8 0 2573.78 3159.17 263.13 o -2 8 0 0.06 -14.03 34.78 o -1 8 0 1685.66 1537.27 162.15 o 0 8 0 48.45 49.61 41.55 o 1 8 0 636.27 682.58 79.15 o 2 8 0 24.70 24.99 39.99 o 3 8 0 1202.23 1085.72 172.52 o 4 8 0 86.76 63.84 43.64 o 5 8 0 5.71 -24.70 63.03 o 6 8 0 22.85 15.76 73.82 o -10 9 0 27.02 -8.29 72.99 o -9 9 0 51.58 135.19 72.99 o -8 9 0 17.87 -90.82 60.55 o -7 9 0 190.69 166.71 60.55 o -6 9 0 84.62 45.62 53.08 o -5 9 0 1289.00 1273.14 179.15 o -4 9 0 26.42 5.29 42.96 o -3 9 0 103.66 50.27 47.28 o -2 9 0 272.30 245.34 47.79 o -1 9 0 517.86 410.90 59.79 o 0 9 0 1178.68 1130.85 112.90 o 1 9 0 13.52 -10.81 43.70 o 2 9 0 173.21 235.22 78.38 o 3 9 0 3.33 11.59 42.85 o 4 9 0 251.80 159.99 46.62 o 5 9 0 5.18 -20.74 71.33 o -9 10 0 7.01 9.12 68.01 o -8 10 0 70.55 49.76 56.40 o -7 10 0 63.41 11.61 51.42 o -6 10 0 12.34 12.44 58.06 o -5 10 0 17.36 -4.98 49.76 o -4 10 0 260.52 284.49 69.67 o -3 10 0 105.63 14.24 42.27 o -2 10 0 0.36 20.68 42.58 o -1 10 0 1.09 40.55 53.91 o 0 10 0 353.46 276.56 54.90 o 1 10 0 354.61 383.08 177.08 o 2 10 0 161.37 170.27 49.17 o 3 10 0 19.23 19.35 53.08 o -8 11 0 30.33 67.18 58.06 o -7 11 0 70.59 79.62 66.35 o -6 11 0 54.66 33.18 54.74 o -5 11 0 2.24 24.88 60.55 o -4 11 0 124.32 7.46 52.25 o -3 11 0 476.95 538.06 72.70 o -2 11 0 50.19 61.68 46.20 o -1 11 0 271.29 226.30 88.33 o 0 11 0 1.62 -48.11 42.44 o 1 11 0 168.86 188.25 51.57 o 2 11 0 6.03 78.75 61.38 o -6 12 0 4.08 14.93 56.40 o -5 12 0 41.74 94.55 68.01 o -4 12 0 0.04 -27.37 61.38 o -3 12 0 2.05 5.62 76.72 o -2 12 0 28.06 60.75 44.57 o -1 12 0 66.50 53.32 48.75 o 0 12 0 188.99 222.83 68.43 o 0 -12 1 24.00 -56.44 43.94 o 1 -12 1 14.05 -35.80 46.05 o 2 -12 1 243.40 258.59 57.75 o 3 -12 1 6.13 -1.11 46.32 o 4 -12 1 71.50 95.38 61.38 o 5 -12 1 11.26 36.49 57.23 o 6 -12 1 9.59 4.98 65.52 o -2 -11 1 97.31 75.85 48.11 o -1 -11 1 65.03 53.50 45.75 o 0 -11 1 243.42 280.82 54.74 o 1 -11 1 295.69 239.98 48.65 o 2 -11 1 0.10 -43.90 80.87 o 3 -11 1 114.38 146.80 56.40 o 4 -11 1 18.25 9.12 53.08 o 5 -11 1 240.92 284.49 74.65 o 6 -11 1 0.31 21.56 54.74 o 7 -11 1 0.81 -10.78 52.25 o 8 -11 1 0.35 57.23 71.33 o -4 -10 1 42.22 -48.11 80.45 o -3 -10 1 456.51 400.95 60.93 o -2 -10 1 20.53 15.19 45.63 o -1 -10 1 1.94 -6.57 38.43 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